smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1	207660	ZVFMPKKXRCMOCK-UHFFFAOYSA-N	316.489	3.926	0	50	DHAA	
CC[C@@H](Sc1nc2ccccc2o1)C(=O)Nc1cc(C)on1	302977	SCLAWRTYVLMELF-GFCCVEGCSA-N	317.370	3.634	0	50	DHAA	
O=C(c1nc2ccccc2s1)N1CC[C@H](c2ccccc2)C1	618828	DGMFYWKNSGUUIK-AWEZNQCLSA-N	308.406	3.926	0	50	DHAA	
COc1ccc(CNCCc2c[nH]c3ccccc23)cc1OC	2735992	URGJOODNSUCQCR-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)c2ccc(COC(C)C)o2)s1	12382401	WZGUBCZDXHHGCH-UHFFFAOYSA-N	323.418	3.507	0	50	DHAA	
Cc1scc(C(=O)Nc2nncs2)c1-c1ccccc1	13746795	VMOIHUGVQNVABK-UHFFFAOYSA-N	301.396	3.827	0	50	DHAA	
CN(CCc1ccccc1)[C@H]1CCCN(C2CCSCC2)C1	20472313	JHOUZRQSWZSBSP-IBGZPJMESA-N	318.530	3.521	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2ccccc2F)no1	21719012	WXRHVMGDVZNODN-OAHLLOKOSA-N	302.349	3.914	0	50	DHAA	
COc1ccc(CC[C@@H](C)NCCc2ccccc2OC)cc1	23283361	FQSFOQZRQUUTGX-MRXNPFEDSA-N	313.441	3.857	0	50	DHAA	
Cc1nc[nH]c1-c1nccn1[C@@H]1CCC[C@H]1OCc1ccccc1	72428218	LHOQTNBLHAQHRY-IAGOWNOFSA-N	322.412	3.892	0	50	DHAA	
CCC[C@@H]1CN(Cc2c(F)ccc(F)c2Cl)C[C@H]1N(C)C	82107794	JFIKEXXVUSBFPR-IAQYHMDHSA-N	316.823	3.780	0	50	DHAA	
CCCc1nc(C(=O)N2CCC[C@H]2c2c(C)noc2C)cs1	91651082	LUMIWIXZTLTEKN-ZDUSSCGKSA-N	319.430	3.678	0	50	DHAA	
c1ccc2c(-c3nc([C@@H]4CCOC4)no3)cc(C3CC3)nc2c1	96130241	AKQQZAIXCVIIRA-GFCCVEGCSA-N	307.353	3.666	0	50	DHAA	
COc1cc2c(cc1CN1CCC[C@H]1c1cc(C)on1)CCC2	97757934	OTLYUBGFCIKYRZ-SFHVURJKSA-N	312.413	3.817	0	50	DHAA	
O=C(c1ccc(-n2ccnc2)cc1)N1CC[C@@H](c2ccccc2)C1	123294522	JEPWMZCQDFCONZ-GOSISDBHSA-N	317.392	3.502	0	50	DHAA	
Cc1cccc2c(CCC(=O)OCCCc3ccncc3)c[nH]c12	129534632	AYERIESBGBVBLP-UHFFFAOYSA-N	322.408	3.980	0	50	DHAA	
CCc1cc2c(NCC3(c4ccccn4)CC3)ncnc2s1	170594368	WFZIZTBPKAJMSJ-UHFFFAOYSA-N	310.426	3.792	0	50	DHAA	
CCC1CCC(CNC(=O)c2ccccc2[S@](=O)CC)CC1	195705961	YRNZEXNQXHHIHW-BYHBIXDJSA-N	321.486	3.760	0	50	DHAA	
Fc1cc(Cl)cnc1N1CCC[C@H](c2noc(C3CC3)n2)C1	239527603	ATKAUFNSXZZODP-JTQLQIEISA-N	322.771	3.519	0	50	DHAA	
CC[C@H]1CC[C@H](C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1	249397468	UCJCMUUGXAUEBV-JOCQHMNTSA-N	316.380	3.561	0	50	DHAA	
CCc1ccc(NC(=O)N2CCC[C@](C)(OC)CC2)cc1OC	455877184	MCVLHNGUDHURQN-SFHVURJKSA-N	320.433	3.681	0	50	DHAA	
CC(C)[C@H]1N(C(=O)c2cccc3nccnc23)CC12CCCC2	457132654	CXGBOCQRTKYGEO-QGZVFWFLSA-N	309.413	3.671	0	50	DHAA	
Fc1ccc([C@@H]2CCN(Cc3cnc(-c4ccco4)nc3)C2)cc1	670469501	HYCBORNZYIGHBQ-MRXNPFEDSA-N	323.371	3.865	0	50	DHAA	
CC1(C)C[C@H]1CNC(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1	827873021	NWRQAAARNNMCDV-HNNXBMFYSA-N	311.429	3.888	0	50	DHAA	
CC[C@@H](SC)c1nc(-c2cc(N)nc3ccccc23)no1	952876454	QZZYQQZFEXOVOL-GFCCVEGCSA-N	300.387	3.681	0	50	DHAA	
CO[C@@H](C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)C1CCCC1	1448356976	SCTVFPKXTCKGQA-DJIMGWMZSA-N	321.848	3.907	0	50	DHAA	
CC(C)CC(=O)[C@H]1CCCN(C(=O)NCC2CCCCC2)C1	1506404854	SBKYOLYHJQLSEY-INIZCTEOSA-N	308.466	3.604	0	50	DHAA	
CCc1noc(NC(=O)c2ccc([C@@H]3CCCO3)s2)c1C	1506430417	ZGZDMDIKYSZZSH-NSHDSACASA-N	306.387	3.711	0	50	DHAA	
O=C(NC12CCC(C(F)F)(CC1)C2)c1ccnc2ccsc12	1875312369	MAWFYAUPGFNMCC-UHFFFAOYSA-N	322.380	3.994	0	50	DHAA	
Clc1ccc(OC[C@@H]2C[N@@]2C2CCC2)cc1N1CCCC1	1875380687	WIPMYNUOFBDKFB-XOBRGWDASA-N	306.837	3.556	0	50	DHAA	
C[C@]1(CO)CCCN([C@H]2CCc3c(Br)cccc32)C1	2325704205	TWJHOKQSAAXUQE-HOTGVXAUSA-N	324.262	3.531	0	50	DHAA	
c1ccc2cc(Sc3nccc(-n4cccn4)n3)ccc2c1	2325733801	VOTYBYQVEKTTFU-UHFFFAOYSA-N	304.378	3.967	0	50	DHAA	
Cc1ccc([C@H](C)NC[C@H](CO)Cc2ccccc2C)cc1O	2325841841	HNUFWSOJCAMDME-DLBZAZTESA-N	313.441	3.511	0	50	DHAA	
Cn1nnc2cc(NC(=O)Oc3ccc(C(C)(C)C)cc3)ccc21	470040	XDBGULAIABOZJD-UHFFFAOYSA-N	324.384	3.877	0	50	DHAA	
CC(=O)Nc1ccccc1C(=O)OCc1c(F)cccc1Cl	616131	MXFBXKCYJXFJRD-UHFFFAOYSA-N	321.735	3.795	0	50	DHAA	
O=C(NCc1ccco1)c1cc(-c2ccccc2Cl)on1	815162	DYGWUYFHGBDFQH-UHFFFAOYSA-N	302.717	3.518	0	50	DHAA	
COc1cccc(C(=O)C[C@H](C(=O)O)c2ccc(Cl)cc2)c1	1400835	JKEWPTJEBFCGQL-HNNXBMFYSA-N	318.756	3.790	0	50	DHAA	
O=c1nc2ccc(SC(F)F)cc2c(-c2ccccc2)[nH]1	1849436	OJZOQFOCMUIHOG-UHFFFAOYSA-N	304.321	3.905	0	50	DHAA	
CC(C)CCNC[C@@H](O)Cn1c2ccccc2c2ccccc21	1856284	RILRKUIAPLEMSF-MRXNPFEDSA-N	310.441	3.791	0	50	DHAA	
Cc1cc(C)cc(OCC(=O)Nc2cccc3cccnc23)c1	2865856	WOQFNLQXWDSLKN-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
COc1ccc(OCCOc2ccccc2Cl)c(C=O)c1	2875745	PXSBRFCCIRXVMM-UHFFFAOYSA-N	306.745	3.619	0	50	DHAA	
O=C(Nc1ccccc1)c1cccc(NC(=O)c2ccco2)c1	4593082	NLHBYNUTDYNXPS-UHFFFAOYSA-N	306.321	3.784	0	50	DHAA	
CCOc1ccccc1NC(=O)c1cc2ccccc2oc1=N	6657288	BAAPQPKXWMQAQX-UHFFFAOYSA-N	308.337	3.563	0	50	DHAA	
O=C(c1ccsc1)N1CCO[C@H](CCCc2ccccc2)C1	12710550	DIOCNTKMPGMSOK-QGZVFWFLSA-N	315.438	3.612	0	50	DHAA	
CCOC(=O)c1cc(-c2cc(C(=O)OCC)c(C)o2)oc1C	22340909	XZEHTFVMSALHHM-UHFFFAOYSA-N	306.314	3.510	0	50	DHAA	
CCn1ccc(C(=O)N(Cc2sccc2C)CC(C)C)n1	55326544	ZUUKDZJTXKRIEA-UHFFFAOYSA-N	305.447	3.571	0	50	DHAA	
COc1ccc2c(CN3CCCC[C@H]3c3ccccn3)n[nH]c2c1	72171459	YOQUHLOMVAPRRR-IBGZPJMESA-N	322.412	3.694	0	50	DHAA	
CC(C)CC[C@H](C)NC(=O)c1cccc(CCC(C)(C)O)c1	72409430	QFAYFAHSVIZVJX-HNNXBMFYSA-N	305.462	3.945	0	50	DHAA	
COCC[C@H]1CCCCN1C(=O)Nc1ccccc1C1CC1	95530981	IFTCEPDPTZHRIO-OAHLLOKOSA-N	302.418	3.987	0	50	DHAA	
CCCC[C@H](c1cccnc1)N(C)C(=O)c1cnn(CC)c1C	97505454	NHUNQMDMXAYMLL-QGZVFWFLSA-N	314.433	3.610	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)c2ccc3cccc(F)c3n2)C1	97532222	NTMLGCWDIWSYIF-GFCCVEGCSA-N	318.417	3.589	0	50	DHAA	
CC(C)n1cncc1CN(C)Cc1nc2ccccc2s1	97604200	QFZAYFDOQNNPLK-UHFFFAOYSA-N	300.431	3.706	0	50	DHAA	
CC[C@H](C)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100799296	JYMVMKPGYLWTLT-HLNSEHPISA-N	313.397	3.662	0	50	DHAA	
Cc1cc(C)c2c(n1)sc1c(=O)nc(-c3ccccc3)[nH]c12	136308620	RNCYZJPAUFWTOT-UHFFFAOYSA-N	307.378	3.817	0	50	DHAA	
Cc1coc(-c2cccc(NC(=O)c3[nH]nc4c3CCCC4)c2)n1	154596787	ADYYJLQWBCQZHZ-UHFFFAOYSA-N	322.368	3.504	0	50	DHAA	
CC1CN(C(=O)CSCc2ccc(Cl)cc2Cl)C1	170617799	SECODSXVQOXODN-UHFFFAOYSA-N	304.242	3.705	0	50	DHAA	
Cc1ccc(N2CCC(N[C@H](C)c3ccsc3)CC2)nc1	170670588	JTSNZDSOMHSRIG-CQSZACIVSA-N	301.459	3.771	0	50	DHAA	
CCCn1c(C(=O)N[C@H](C)c2ccccn2)cc2ccccc21	188573498	IJOJAJBHSSJCAP-CQSZACIVSA-N	307.397	3.937	0	50	DHAA	
O=C(N[C@@H](c1ccc(F)cc1)C1CCCC1)C1CCC(O)CC1	194120483	WZMBZGXXKWZCEN-VMWRSERWSA-N	319.420	3.724	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@H](C2CCCCC2)C[C@H]1C(=O)O	218791112	XOCVEISWHFZNQV-KBPBESRZSA-N	311.422	3.667	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCCN1Cc1cn(C(C)C)nc1C	242100122	WEMHLZJTVOYMRL-KRWDZBQOSA-N	315.465	3.716	0	50	DHAA	
C[C@H](N)C1CCN(C(=O)[C@H]2C[C@H]2c2ccc3ccccc3c2)CC1	246662538	DMPHRKFOMGINLX-GKCIPKSASA-N	322.452	3.529	0	50	DHAA	
CC[C@H]1CC[C@H](C(=O)NCc2nc(C(F)(F)F)cs2)CC1	249852936	PTQUGQCAYBRSSC-MGCOHNPYSA-N	320.380	3.995	0	50	DHAA	
CCCOc1ccc(CNC(=O)CCc2ccoc2)c(C)c1	252500221	SPPVRWGCCNYDSB-UHFFFAOYSA-N	301.386	3.626	0	50	DHAA	
Cc1nc2ccc(NC(=O)[C@@H](CC(C)C)n3cccc3)cc2[nH]1	253413644	VHUABQCFRADEPA-QGZVFWFLSA-N	310.401	3.899	0	50	DHAA	
O=C(c1cccc(O)n1)N1CCCCC[C@@H]1/C=C/c1ccccc1	253630331	USOLONVMFCZWLR-TUQDCPSNSA-N	322.408	3.885	0	50	DHAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2Cc1ccccc1Oc1ccccc1	263563586	DKFMKEGLKPFKJI-BPQIPLTHSA-N	323.392	3.916	0	50	DHAA	
O=C(O)c1ccc(CN(CCc2ccc(F)cc2)C2CC2)cc1	263580742	WGPCAMCEZMILCW-UHFFFAOYSA-N	313.372	3.731	0	50	DHAA	
Cc1ccc(CN2CCCC[C@@H]2c2nnc([C@H]3CCCO3)o2)o1	286215271	LBQCWOUIGMECBL-HUUCEWRRSA-N	317.389	3.550	0	50	DHAA	
Cc1ccc(C(=O)N2CC[C@H](C(=O)O)c3ccccc32)c(C)c1	322718044	QCUQGKCOWZUEEI-INIZCTEOSA-N	309.365	3.522	0	50	DHAA	
CCc1ccc(CN2CCC(O)(Cc3cccc(C)c3)CC2)cn1	348386395	MJDCKUNZEALFSU-UHFFFAOYSA-N	324.468	3.522	0	50	DHAA	
Cc1nnc2ncc(-c3ccc(Cl)c(C(F)(F)F)c3)cn12	426623151	ASHDUJYDDNPBTH-UHFFFAOYSA-N	312.682	3.772	0	50	DHAA	
c1cc([C@H]2CCCCCN2Cc2cnc(C3CC3)nc2)ccn1	459290178	HMDWBEIDPKCOCF-GOSISDBHSA-N	308.429	3.866	0	50	DHAA	
COCCC1CCN(C(=O)N[C@@H](C)c2cc(C)ccc2C)CC1	584901587	UBVPAFZGBBLEIE-INIZCTEOSA-N	318.461	3.823	0	50	DHAA	
CC1(C)[C@@H](O)CCN1c1nc(-c2ccccc2)c2ccccc2n1	853899436	WABLHWDGSPQAHE-KRWDZBQOSA-N	319.408	3.646	0	50	DHAA	
COc1ccc2nccc(N3CCC[C@@H]3c3cc(C)on3)c2c1	891699490	CTJNPHJOROPKIB-GOSISDBHSA-N	309.369	3.881	0	50	DHAA	
CC(C)[C@@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)O)c2ccccc21	958621371	SDPROGLFKXYHQA-SCLBCKFNSA-N	319.401	3.635	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)NCc2cccs2)C[C@H](C(C)C)O1	1529094516	GXOZDTYYUSHCFF-GDBMZVCRSA-N	324.490	3.873	0	50	DHAA	
O=C(c1[nH]c2ccccc2c1C1CC1)N1CC[C@H]([C@H]2CCOC2)C1	1875310530	TVQLQPRHSFAIQI-GJZGRUSLSA-N	324.424	3.544	0	50	DHAA	
Fc1cc(CN2CCC[C@@H]2c2ccc[nH]2)ccc1-n1ccnc1	2325747735	ATIHRVYLRWGOAI-GOSISDBHSA-N	310.376	3.677	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)c1	48853	GUZKZSJIGLZHCM-ACJLOTCBSA-N	303.402	3.769	0	50	DHAA	
Cc1ccc(-n2c(-c3ccncc3)nc3ccccc3c2=O)cc1	127423	VRPKLHULKCUUJH-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
CCOC(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1	279049	FDPLJSZYGQPCAR-NSHDSACASA-N	316.228	3.769	0	50	DHAA	
COc1ccc(CCNC(=O)CCC2CCCCC2)cc1OC	311782	YVTCKAPSDZMAKB-UHFFFAOYSA-N	319.445	3.723	0	50	DHAA	
CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1	360005	DHPUIPZRUHJAPP-UHFFFAOYSA-N	300.333	3.673	0	50	DHAA	
COc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)o1	447066	JYCKMCBXJUPXNX-UHFFFAOYSA-N	321.332	3.772	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)c1nc(-c2cccnc2)no1	471677	IEBUJSDBOSFJQH-JTQLQIEISA-N	301.733	3.925	0	50	DHAA	
COc1ccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)cc1	473956	IICPBKHDLDFCGB-UHFFFAOYSA-N	324.207	3.861	0	50	DHAA	
Cc1cc(SCC(=O)NCc2ccccc2)nc2ccccc12	561635	UTSKUNATAFWFQK-UHFFFAOYSA-N	322.433	3.952	0	50	DHAA	
CC1(C)Cc2ccccc2-c2nnc(C(F)(F)C(F)(F)F)n21	1217185	LQKIRGVXMNDWSG-UHFFFAOYSA-N	317.261	3.890	0	50	DHAA	
CCCC[C@@H](CC)CNC(=O)C(=O)Nc1ccc(C)c(Cl)c1	2994360	XRILPSYFPJRDDG-CYBMUJFWSA-N	324.852	3.920	0	50	DHAA	
Cc1noc(C)c1C(=O)NC(c1ccccc1)c1ccccc1	3533537	KTJLBAMQVIYNPT-UHFFFAOYSA-N	306.365	3.811	0	50	DHAA	
CC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1	3538693	NPNKDVRXHSUDQH-UHFFFAOYSA-N	301.217	3.664	0	50	DHAA	
Nc1ccc2c(ncn2-c2ccccc2)c1C(=O)c1ccccc1	4982767	PGYCHQIPHWRZDN-UHFFFAOYSA-N	313.360	3.839	0	50	DHAA	
Cc1ccc(NC(=O)C(=O)Cc2nc3ccccc3s2)cc1C	5684156	WSOMCYLFDOAKLK-UHFFFAOYSA-N	324.405	3.663	0	50	DHAA	
COc1cccc2c(NC(=O)COc3ccccc3)cc(C)nc12	12321847	DQTPHASKSFWWCY-UHFFFAOYSA-N	322.364	3.569	0	50	DHAA	
O=c1ccn(Cc2cccs2)c2ccnc(C(F)(F)F)c12	12374988	PYZHODLYKOHGMB-UHFFFAOYSA-N	310.300	3.525	0	50	DHAA	
FC(F)Oc1ccc(Br)c(Br)c1	15444640	DAZTZDXXEUYNJF-UHFFFAOYSA-N	301.912	3.813	0	50	DHAA	
CN(CCc1ccccn1)Cc1cc(Br)cs1	23114976	UOAYWMILSFJUOF-UHFFFAOYSA-N	311.248	3.580	0	50	DHAA	
CCc1ccccc1NC(=O)c1ccc(Cn2ccnc2)cc1	38833679	IGUZPTZGMLDQCP-UHFFFAOYSA-N	305.381	3.746	0	50	DHAA	
Cc1cc(-n2nc(CCc3ccccc3)nc2C2CC2)ccn1	65394616	AGESVOCUXWRYGS-UHFFFAOYSA-N	304.397	3.633	0	50	DHAA	
Cc1nc(C)c(CNc2nccc(CCC(F)(F)F)n2)s1	71615154	OOOHVMKKJZHFAP-UHFFFAOYSA-N	316.352	3.657	0	50	DHAA	
Cc1cc(C)n(-c2cccc(-c3nccn3-c3cccnc3)c2)n1	72143304	FZLIMNFIOVMUSC-UHFFFAOYSA-N	315.380	3.737	0	50	DHAA	
CCCc1cc(N[C@@H](c2ccccn2)C(C)C)n2nccc2n1	72146424	LZTMLWSFROBGMY-GOSISDBHSA-N	309.417	3.886	0	50	DHAA	
CN(C)CC1CCN(Cc2ccc(C(F)(F)F)cc2F)CC1	97635067	CDZZFRCAKZQFEO-UHFFFAOYSA-N	318.358	3.618	0	50	DHAA	
O=C(c1cccc2ncccc12)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2	102855928	SNJUNXJYYJGQRI-SYMSYNOKSA-N	306.409	3.886	0	50	DHAA	
C[C@@H]1C2=C([C@H]3C=C[C@H]2C3)[C@H](C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	104295442	NLYVLLZNYMZTKX-CUYPURBUSA-N	319.404	3.581	0	50	DHAA	
CC[C@@H](NC[C@@H](O)c1ccccc1F)c1ccc(F)cc1F	130373623	MWELWMJMQZJCNC-IAGOWNOFSA-N	309.331	3.878	0	50	DHAA	
Cc1noc(C)c1C[C@H](C)NC1CCN(C2CCCCC2)CC1	152071734	DHVONESDUDSZKP-AWEZNQCLSA-N	319.493	3.609	0	50	DHAA	
CCc1nc2c(s1)[C@@H](N(C)CCc1ccncc1)CCC2	152568841	VUVGOGDFPRQXRI-HNNXBMFYSA-N	301.459	3.652	0	50	DHAA	
O=C(Cc1cccs1)N[C@@H]1CCCc2c1[nH]c1ccccc21	170622104	HMZZEHZJTMVMQY-MRXNPFEDSA-N	310.422	3.966	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2scc3c2CCCC3)on1	220374539	XQVVPWCUQXRMOS-AWEZNQCLSA-N	316.426	3.901	0	50	DHAA	
CCc1noc([C@@H]2[C@@H]3CC[C@H]4[C@@H](CC[C@H]32)C4(Cl)Cl)n1	243900899	AXJUXMMNIGGKBT-OMHSBUABSA-N	301.217	3.956	0	50	DHAA	
COC(=O)c1ccc(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc1	247859914	VXMJFDBAYLKALZ-RRQGHBQHSA-N	315.413	3.562	0	50	DHAA	
C[C@H](NC(=O)N1CCC=C(c2ccccc2)C1)c1cccc(O)c1	288528276	PPBJMWBFGBGARZ-HNNXBMFYSA-N	322.408	3.952	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N1CC[C@@H]1c1cccs1	823599092	ROZVGTBEYUDMSD-CQSZACIVSA-N	317.458	3.750	0	50	DHAA	
C[C@H](NC[C@H]1CCCc2ccc(C(=O)O)cc21)c1ccccn1	901874241	XSOWOSBEQPGJCH-XJKSGUPXSA-N	310.397	3.551	0	50	DHAA	
CC(C)(C)OC(=O)N1CC=C(c2ccc(N)cc2Cl)CC1	2325765468	LGCJKJIKZRIOGL-UHFFFAOYSA-N	308.809	3.946	0	50	DHAA	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccnn1CC1CC1	2325865693	MJQJYKKQCYKGQB-LXZKKBNFSA-N	304.434	3.911	0	50	DHAA	
CC(C)c1ccccc1OCC(=O)Nc1cccc(C(=O)O)c1	75228	KAGNFYNPIBRHJS-UHFFFAOYSA-N	313.353	3.526	0	50	DHAA	
Cc1nc2ccccc2nc1S[C@@H](C(=O)O)c1ccccc1	128034	UOLSWHXXSYZOKV-OAHLLOKOSA-N	310.378	3.856	0	50	DHAA	
O=S(=O)(c1ccccc1)c1ccc(NCc2ccco2)cc1	146278	MUDQOYDXSZEKNB-UHFFFAOYSA-N	313.378	3.725	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1N	193323	ZJNQRITVJGUHTL-UHFFFAOYSA-N	311.168	3.837	0	50	DHAA	
CCc1cc(=O)oc2cc(C)cc(OCC(=O)C(C)(C)C)c12	409126	WVVMQNZKEZKSMP-UHFFFAOYSA-N	302.370	3.658	0	50	DHAA	
CC(C)(C)Cc1nnc(NC(=O)/C=C/c2ccccc2)s1	461570	LIFNJWOYZUMOJN-MDZDMXLPSA-N	301.415	3.779	0	50	DHAA	
O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1Cc1ccccc1	1189209	UEACFOXOVJLGLS-GDNBJRDFSA-N	311.362	3.629	0	50	DHAA	
CCCCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O	1778446	MYSUMHSYFKIRKT-UHFFFAOYSA-N	314.410	3.934	0	50	DHAA	
Cc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)o1	2763648	HCJQRBSGIBJAHJ-UHFFFAOYSA-N	309.369	3.702	0	50	DHAA	
CC(C)=CC(=O)Nc1ccc(I)cc1C	2849461	HCUOCPRRZVQVBD-UHFFFAOYSA-N	315.154	3.504	0	50	DHAA	
O=C(c1cccs1)N1N=C(c2ccco2)C[C@@H]1c1ccco1	4275570	UQAKMWNUZUOFLT-GFCCVEGCSA-N	312.350	3.926	0	50	DHAA	
COc1cc(NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	4814478	ZJNMYXNIKLPBOW-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CCN(C[C@@H](O)COc1ccc(C)cc1C)C1CCCCC1	5795069	WWLBHPQCRBGOFL-GOSISDBHSA-N	305.462	3.698	0	50	DHAA	
Cc1cccc(C(=O)N[C@H](C)c2nc(-c3ccccc3C)no2)c1	6701631	CXNPLWFKWGPBTI-CQSZACIVSA-N	321.380	3.844	0	50	DHAA	
Cc1cccc(NC(=S)Nc2ccc3c(c2)OCCO3)c1C	8306584	TXIAXVLMHQBNHJ-UHFFFAOYSA-N	314.410	3.884	0	50	DHAA	
Cc1cccc(NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)c1	9224938	GNNUEWNZFCXBOM-CYBMUJFWSA-N	301.415	3.521	0	50	DHAA	
COc1cccc(CNC(C)C)c1OCc1ccc(F)cc1	10435882	HQFVTCGFXGFSAI-UHFFFAOYSA-N	303.377	3.911	0	50	DHAA	
c1ccc2c(CN3CCCC[C@H]3CCn3ccnc3)ccnc2c1	65451637	OMVGAWSXNCTLTG-SFHVURJKSA-N	320.440	3.876	0	50	DHAA	
CC1(C)Cc2cc(CN3CCC[C@@H](c4ccn[nH]4)C3)ccc2O1	67541400	CFYAHQCOCWWVFQ-OAHLLOKOSA-N	311.429	3.503	0	50	DHAA	
CCCc1ccc(CN2CCC[C@@H](CN3CCCCC3)C2)o1	77564797	UARHDZCOTYFQBB-KRWDZBQOSA-N	304.478	3.930	0	50	DHAA	
CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@@H]3C=CC=C[C@@H]32)C(=O)C1	104266309	PFIATCKNWAZFSM-IRWQIABSSA-N	322.404	3.848	0	50	DHAA	
C[C@@H](C[C@H](O)c1ccco1)NC1CC(c2ccccc2F)C1	128087266	CWTVOXZOTDZFIR-VWLISTAJSA-N	303.377	3.767	0	50	DHAA	
c1ccc(-c2noc(-c3cncnc3N3CCCCCC3)n2)cc1	169775537	JBFYKINLSZSYRQ-UHFFFAOYSA-N	321.384	3.574	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)N1CCCCCCC1	170631265	BADKWNOWVKMTST-HZPDHXFCSA-N	310.482	3.803	0	50	DHAA	
Cc1ccc(Cl)c(NCc2cc(-c3cnn(C)c3)no2)c1	184016905	UYXKLUSRBNWUMK-UHFFFAOYSA-N	302.765	3.649	0	50	DHAA	
Cc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cn(C(C)C)cn3)C2)cc1	253395612	NZKGBYUOLQMEJT-WBVHZDCISA-N	311.429	3.791	0	50	DHAA	
O=C1Cc2cccc(Br)c2N1Cc1ccccc1	258261496	YKIDTDRQOGVDFL-UHFFFAOYSA-N	302.171	3.538	0	50	DHAA	
CCOc1nnc(CN[C@H](C)c2cccc(C3CC3)c2)s1	295302037	FIYPHDKYSJVMSA-LLVKDONJSA-N	303.431	3.665	0	50	DHAA	
O[C@H]1CCC[C@H]1CNc1cnc2cc(Cl)c(Cl)cc2n1	302183222	OLODVGVPDVOXNK-SDBXPKJASA-N	312.200	3.510	0	50	DHAA	
c1cc(-c2nnc(N3CCCC4(CCCCC4)C3)s2)no1	329399237	VLMVHYSFQFARSH-UHFFFAOYSA-N	304.419	3.744	0	50	DHAA	
CCc1noc(C)c1C(=O)N1C[C@H](C)Oc2c(Cl)cccc21	332063836	QVEKHDPFKWTECH-VIFPVBQESA-N	320.776	3.627	0	50	DHAA	
Cc1cccc2nc(CN(C)Cc3cnccc3Cl)[nH]c12	670448724	GUAYGMLORVUKIT-UHFFFAOYSA-N	300.793	3.552	0	50	DHAA	
CCCc1nc(C)c(CN[C@@H]2CCN(c3ccccc3)C2)s1	823015151	CHUKPHRTLQLLNE-OAHLLOKOSA-N	315.486	3.773	0	50	DHAA	
Cc1ccc([C@H](O)c2cncc(-c3cccc(C(=O)O)c3)c2)cc1	844206126	WMXKPMQJBKQHIY-IBGZPJMESA-N	319.360	3.837	0	50	DHAA	
O[C@@H](c1nc(-c2ccc(Oc3ccccc3)cn2)no1)C1CCC1	896740626	WWFRWWCAMVIYRC-MRXNPFEDSA-N	323.352	3.757	0	50	DHAA	
Cc1oc(C(=O)O)cc1CN1CCC[C@@](F)(c2ccccc2)C1	901545042	YELLDEGPXLCUKR-SFHVURJKSA-N	317.360	3.747	0	50	DHAA	
Cc1csc(-c2cccc(OCCCc3cncn3C)c2)n1	902234432	OOGBWHRCIVAPNM-UHFFFAOYSA-N	313.426	3.864	0	50	DHAA	
CCCN1C[C@@H](NCc2cccc3c2oc2ccccc23)CC1=O	952963862	LIUBHXKTZVSBPN-HNNXBMFYSA-N	322.408	3.687	0	50	DHAA	
Cc1nc(C)c(C(=O)Nc2ccccc2CN2CCCCC2)o1	952988844	LGSPUKZMJGRPNY-UHFFFAOYSA-N	313.401	3.530	0	50	DHAA	
C[C@@H](Nc1ncccc1Cl)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	1529187272	QUORRQUVCGUIFB-ZBVBZRCCSA-N	306.837	3.867	0	50	DHAA	
Cc1cc(CNc2ccc(-c3cn4ccccc4n3)cc2)n(C)n1	1648861763	CYRPZWOZBBYGAQ-UHFFFAOYSA-N	317.396	3.655	0	50	DHAA	
O=C1C[C@@H](c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CN1	1857732698	BFBHOLOFMYOXNE-CQSZACIVSA-N	321.298	3.856	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1Cl)NC[C@@H]1CC12CCC2	2325879694	DMKPQMVAVNRPNY-NSHDSACASA-N	313.228	3.983	0	50	DHAA	
CO[C@H](C)CCNc1noc(-c2ccc(Cl)cc2)c1C(=O)O	2356136751	HZVCSMVDVABDMJ-SECBINFHSA-N	324.764	3.530	0	50	DHAA	
COc1cccc(-c2nnc(-c3ccc(Br)o3)o2)c1	46854	DUYGSJVKFLETNO-UHFFFAOYSA-N	321.130	3.768	0	50	DHAA	
O=C1C[C@@H](c2ccccc2Cl)c2cc3c(cc2N1)OCCO3	107715	AVEOHHJSWGFOKJ-NSHDSACASA-N	315.756	3.585	0	50	DHAA	
O=C(COc1ccccc1Br)Nc1ccccc1F	141217	TWTFITPNVOUFLW-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
O=C1c2ccccc2C[C@@]12O[C@@H]2c1ccc(Br)cc1	163801	NQZFTSFFBARDLY-HZPDHXFCSA-N	315.166	3.698	0	50	DHAA	
CCOc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1	309460	DEUIEAVVJRQWBR-UHFFFAOYSA-N	314.410	3.521	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)[C@@H](CC)c1ccccc1	442572	GLXOPPIXYVUGTB-HNNXBMFYSA-N	311.381	3.996	0	50	DHAA	
CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)cc1	473995	NJULNIOZJGXKGN-UHFFFAOYSA-N	319.426	3.621	0	50	DHAA	
Cc1ccc(C(C)C)cc1OC[C@@H](O)Cn1cnc2ccccc21	621687	RDFHBVQRQOYOLI-KRWDZBQOSA-N	324.424	3.908	0	50	DHAA	
COc1ccccc1CCNC(=O)c1cc2c(s1)CCCC2	1056440	QUXKOSPDUJEHJH-UHFFFAOYSA-N	315.438	3.608	0	50	DHAA	
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1	1717372	JGOAIQNSOGZNBX-UHFFFAOYSA-N	311.425	3.704	0	50	DHAA	biogenic,in-man
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)c1ccccc12	2509808	OWYHAYAJHNQBGG-UHFFFAOYSA-N	301.386	3.542	0	50	DHAA	
OCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1	2544732	ZIDGNENXVZTTKF-UHFFFAOYSA-N	302.736	3.824	0	50	DHAA	
Cc1cc(OCCOCCN2CCCCC2)cc(C(C)C)c1	3000369	YNYSPDHKKYIRHD-UHFFFAOYSA-N	305.462	4.000	0	50	DHAA	
Cc1nnc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)s1	4274284	RNNLORYWJFRFAC-SSDOTTSWSA-N	313.835	3.619	0	50	DHAA	
Oc1cccc(NC(=S)Nc2ccc(Br)cc2)c1	5799330	IPDNLLAFPZNWIH-UHFFFAOYSA-N	323.215	3.964	0	50	DHAA	
O[C@H](COc1ccc2ccccc2c1Cl)CN1CCCCC1	6000177	RHMCDAJUMZVVKH-HNNXBMFYSA-N	319.832	3.719	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(F)c2)on1	47336910	NARQOAGRQUJCQM-CQSZACIVSA-N	303.337	3.800	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](CCc3ccc(F)cc3F)C2)c[nH]1	55109199	CVWDHFNUGNRUIF-AWEZNQCLSA-N	319.399	3.841	0	50	DHAA	
Cc1cccc([C@H]2CCCN(C(=O)Nc3nc(C)ns3)C2)c1	55392870	WRKOPDMZTPOOBF-AWEZNQCLSA-N	316.430	3.566	0	50	DHAA	
CN(C)c1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(Cl)s1	65394351	VNEVABBBFVCBOG-NSHDSACASA-N	306.818	3.942	0	50	DHAA	
CCOc1ccc(-c2ccnc(-c3ccco3)n2)cc1C(=O)O	71715021	YHCBFSZACOERRK-UHFFFAOYSA-N	310.309	3.501	0	50	DHAA	
CCc1oc2ccccc2c1-c1nccn1CCc1cnccn1	71745337	ADTJUUBUQOAEQR-UHFFFAOYSA-N	318.380	3.891	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1cccc(Oc2ncccn2)c1	72437895	BKECRAXZKQSXEG-OAHLLOKOSA-N	311.385	3.674	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N2CCCCCCC2)c1	72440831	STSDITJABQEBIX-UHFFFAOYSA-N	303.446	3.796	0	50	DHAA	
c1ccc(CN(Cc2nc(-c3ccccn3)no2)CC2CC2)cc1	76949855	LZIHZBWBSGMMDM-UHFFFAOYSA-N	320.396	3.544	0	50	DHAA	
FC(F)(F)c1cccc(OC2CCN(c3ccncn3)CC2)c1	91782085	AMICQISEGCNJRS-UHFFFAOYSA-N	323.318	3.543	0	50	DHAA	
Cc1cc(NC(=O)N[C@H]2CCCc3ccccc32)n(C(C)C)n1	95507426	DWTYIVVNZCSNMD-INIZCTEOSA-N	312.417	3.972	0	50	DHAA	
CN(C)C(=O)c1ccccc1-c1ccccc1OC(F)(F)F	96132721	BFDVVCQXOMXKGM-UHFFFAOYSA-N	309.287	3.954	0	50	DHAA	
CCCn1cc(NC(=O)c2cccc(-c3ccccn3)c2C)cn1	122855053	WJUSDPRYJMFPPP-UHFFFAOYSA-N	320.396	3.916	0	50	DHAA	
CC(C)c1noc([C@H](C)N2CCc3c([nH]c4ccccc34)C2)n1	126620164	KCKBPXYRJKQZLB-LBPRGKRZSA-N	310.401	3.794	0	50	DHAA	
C[C@H](c1cccs1)N(C)CC(=O)Nc1cc(C(C)(C)C)no1	139527077	JCRNBJAIUXJRNE-LLVKDONJSA-N	321.446	3.665	0	50	DHAA	
C[C@H](Nc1cc(F)ccc1OC[C@H]1CCCO1)c1ccncc1	170592754	LXVYWXSVJJTCIT-XJKSGUPXSA-N	316.376	3.952	0	50	DHAA	
C[C@H](c1ccccc1)[C@@](C)(O)c1nc(COc2ccccc2)no1	170606714	LFYXLYHMWDYQNY-AUUYWEPGSA-N	324.380	3.660	0	50	DHAA	
COc1ccc([C@@H](NC(=O)N(C(C)C)C2CC2)C2CC2)cc1	175660063	BCKUTWDCIXZDLH-KRWDZBQOSA-N	302.418	3.729	0	50	DHAA	
C[C@H](C(=O)Nc1ncn(C2CCCCC2)n1)c1ccccc1F	182681131	IJALGBCNKFPJOF-LBPRGKRZSA-N	316.380	3.665	0	50	DHAA	
Cc1cccc(NC(=O)CNC2(c3ccccc3)CCC2)c1C	194553829	MXFGOSIKPDHCQT-UHFFFAOYSA-N	308.425	3.911	0	50	DHAA	
c1nc(C2CCCCC2)ncc1CN1CCO[C@@H]2CCCC[C@H]21	215818385	KSNVNSDGWOFCMD-QZTJIDSGSA-N	315.461	3.668	0	50	DHAA	
CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12	218893622	DBXQAPGFWYIOGN-QRFRQXIXSA-N	310.393	3.957	0	50	DHAA	
Cc1c(-c2ccccc2)nc(N2CCCCC2)c(C#N)c1C#N	230818387	LFVOPVNKUHUDOX-UHFFFAOYSA-N	302.381	3.791	0	50	DHAA	
Cc1cc(C)c2c(N)c(-c3nc(-c4ccco4)no3)sc2n1	230888791	YYPDILBAGRHEMJ-UHFFFAOYSA-N	312.354	3.805	0	50	DHAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@H](c3ccc(N(C)C)cc3)[C@H]1[C@H]2C	239274773	ARHZHRUTGKCDRK-MZCHELMPSA-N	315.457	3.651	0	50	DHAA	
CSc1cccc(NC(=O)N2CCCC3(CCOCC3)C2)c1	266367006	UJIKGEXCXNUARP-UHFFFAOYSA-N	320.458	3.833	0	50	DHAA	
Cn1nccc1C1=C[C@H]2CC[C@@H](C1)N2c1nc2cc(F)ccc2o1	367218718	IZFVBJJOIRDDPG-KGLIPLIRSA-N	324.359	3.525	0	50	DHAA	
CCn1c(C)nnc1CN1CCC[C@H]1[C@H]1CCCc2ccccc21	371884220	NUXRRNYUANGWDX-OALUTQOASA-N	324.472	3.691	0	50	DHAA	
CCn1c(C)nnc1CN1CCC[C@@H]1[C@H]1CCCc2ccccc21	371884221	NUXRRNYUANGWDX-RBUKOAKNSA-N	324.472	3.691	0	50	DHAA	
Cc1ccc2c(c1)cc(C(=O)N1C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C1)n2C	426534506	SUUZPHGTZOUQFJ-MDBPOYHNSA-N	308.425	3.605	0	50	DHAA	
CN(C)c1cc(F)cc(NC(=O)N2CCC[C@@H]3CCC[C@@H]32)c1	650434502	CLWWXAGEMFNTRB-LRDDRELGSA-N	305.397	3.688	0	50	DHAA	
CC1(C)Oc2cc(-c3cncc(C(F)F)c3)ccc2NC1=O	665215974	MBXDWBLZHUWECV-UHFFFAOYSA-N	304.296	3.796	0	50	DHAA	
O=C(O)C[C@@H](c1ccccc1)C1CCN(Cc2ccncc2)CC1	901600493	VIIPCJWQIXZUSU-IBGZPJMESA-N	324.424	3.552	0	50	DHAA	
Cc1cc(C(F)(F)F)ccc1CN[C@H]1CC[C@@H](C(=O)O)CC1	904056770	NPFSZHNAMHMBLO-VDISTLRHSA-N	315.335	3.747	0	50	DHAA	
C[C@H](NCc1ccc(-c2ccncc2)cc1)c1cnn2c1CCC2	1875298777	NEZIJSHREYYDHQ-HNNXBMFYSA-N	318.424	3.742	0	50	DHAA	
C[C@@H](NCc1ccc2c(c1)CCCC2)[C@@H](O)C1CCCCC1	2325841845	HPIZEYXOGMPUPF-FOIQADDNSA-N	301.474	3.985	0	50	DHAA	
O=C(O)c1ccc(-c2nnc(-c3ccccc3Cl)o2)cc1	92373	CNHXQUNCVDUQAK-UHFFFAOYSA-N	300.701	3.755	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)c1cccc(Cl)c1	128892	PYEPLPKSUDYNTH-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
CC(C)(C)c1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1	210060	BWSAQJBAEWCSJY-UHFFFAOYSA-N	323.392	3.659	0	50	DHAA	
Cc1ccc(NC(=O)CSc2nc(C)nc3ccccc23)cc1	314176	MZMLVUNNCAEBIH-UHFFFAOYSA-N	323.421	3.977	0	50	DHAA	
NC(=O)c1ccccc1OC(=O)Nc1cccc2ccccc12	398474	MEXJPADWZOGFPW-UHFFFAOYSA-N	306.321	3.550	0	50	DHAA	
O=C(CCOc1ccccc1)Nc1ccc(Br)cc1	466306	HKQCGTXBEMLTOT-UHFFFAOYSA-N	320.186	3.857	0	50	DHAA	
CCOc1cc(C=O)ccc1OCCCCN1CCCCC1	2846371	DFZMQAKUYPYJNF-UHFFFAOYSA-N	305.418	3.543	0	50	DHAA	
CCc1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C	3833484	AMMWTZBJYARWHS-UHFFFAOYSA-N	303.427	3.975	0	50	DHAA	
CCCCC[C@H](NC(=O)c1ccccc1)n1nnc2ccccc21	5308886	XFMLEPXCBZKEKB-GOSISDBHSA-N	322.412	3.940	0	50	DHAA	
CN(C)CCNc1c2c(nc3ccccc13)-c1ccccc1CC2	5509030	GWABPBBLGUILLH-UHFFFAOYSA-N	317.436	3.974	0	50	DHAA	
Cc1ccccc1C(O)(c1ccccc1C)[C@H]1CN2CCC1CC2	5782839	OXDOWGVJMITMJL-NRFANRHFSA-N	321.464	3.881	0	50	DHAA	in-man
CCCCCc1c(C)nc(Nc2ccc(OCC)cc2)[nH]c1=O	9090021	JTRKWABRHNFNRF-UHFFFAOYSA-N	315.417	3.953	0	50	DHAA	
CSCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1	12204391	XKFUIFMPHUMDSK-INIZCTEOSA-N	306.475	3.576	0	50	DHAA	
OC[C@]1(CCCc2ccccc2)CCCN(Cc2ccncc2)C1	12297529	CCIBJXNQIPMCQK-OAQYLSRUSA-N	324.468	3.679	0	50	DHAA	
O=C(c1cc(-c2cccs2)on1)N1CCOC12CCCCC2	12323365	FFCMJMFKZBTMMV-UHFFFAOYSA-N	318.398	3.536	0	50	DHAA	
Cc1ccc(NC(=O)Cc2ccccc2)cc1NC(=O)C1CC1	30831010	ZOBUYZGPCUIBCO-UHFFFAOYSA-N	308.381	3.525	0	50	DHAA	
CC(=O)c1cn(CC(=O)NCCC2=CCCCC2)c2ccccc12	32101598	PQLXQZAZHYNQOA-UHFFFAOYSA-N	324.424	3.851	0	50	DHAA	
CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1	72140681	JVPPSIAODMSHCL-AWEZNQCLSA-N	313.401	3.511	0	50	DHAA	
CCOc1cccc([C@@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1	72140689	WRLKEGMJEQOGSU-AWEZNQCLSA-N	313.401	3.511	0	50	DHAA	
C[C@H](NC(=O)c1cccc(Oc2ncccn2)c1)c1ccccc1	72446728	ZRFJMEQVGFWBOB-AWEZNQCLSA-N	319.364	3.760	0	50	DHAA	
COc1cccc(OCCc2ccc([C@H](C)NC(C)=O)cc2)c1	77555178	QTHTXCAJJQHIOC-AWEZNQCLSA-N	313.397	3.514	0	50	DHAA	
Cc1cccc2cc(C(=O)NCCc3cccc(F)c3)n(C)c12	91552010	NYMLMKLJXHUVHE-UHFFFAOYSA-N	310.372	3.598	0	50	DHAA	
CCc1ccc2nc(C)cc(-c3nc([C@H]4CCOC4)no3)c2c1	96140553	PEUVIEFJEQWMTA-ZDUSSCGKSA-N	309.369	3.660	0	50	DHAA	
Cc1cc(C)cc(C[C@H](C)NC(=O)c2ccc[nH]c2=S)c1	172852519	FDHGQOVRIBKUKN-ZDUSSCGKSA-N	300.427	3.722	0	50	DHAA	
CCCN(Cc1ccc(SC)cc1)C(=O)[C@H]1CCC[C@@H](O)C1	222252961	UKGIZEVLCMXFST-JKSUJKDBSA-N	321.486	3.698	0	50	DHAA	
CC(C)C[C@H](C)Cc1nc(-c2cccc(N3CCC3=O)c2)no1	241738503	QYCLFGXUVJKXBL-ZDUSSCGKSA-N	313.401	3.698	0	50	DHAA	
O=C(Cc1cccnc1)NC1(c2ccc(Cl)c(Cl)c2)CC1	264658411	KMWGTJUDMABZRI-UHFFFAOYSA-N	321.207	3.736	0	50	DHAA	
CC(C)n1ncnc1CNc1ccc2nc(C3CC3)sc2c1	290484184	IIEVXSXBQMJGJW-UHFFFAOYSA-N	313.430	3.958	0	50	DHAA	
CC(C)O[C@H]1C[C@@H](N[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)C1(C)C	329156417	CRRLQGOLWYFITL-HGTKMLMNSA-N	310.482	3.702	0	50	DHAA	
C[C@@H](c1ccc(Cl)cc1)N(CCN1CCCOCC1)C1CC1	361318554	NGECWMLGQHAHTA-HNNXBMFYSA-N	322.880	3.588	0	50	DHAA	
CC(C)CCNC(=O)c1ccc(-c2c[nH]c3nccc-3c2)cc1	426506526	AMDYJJARTSFINK-UHFFFAOYSA-N	307.397	3.957	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(Nc2ncccn2)cc1	444423896	UKJKOSNTGNEPHK-UHFFFAOYSA-N	304.353	3.781	0	50	DHAA	
O=C(Nc1ccc2scnc2c1)N1CC[C@@H](c2ccccn2)C1	799211580	BPLZDSMCCHVSEO-GFCCVEGCSA-N	324.409	3.713	0	50	DHAA	
Cc1ccc([C@@H]2CCCCN2C(=O)c2nccc3cccnc23)o1	933450387	QAQTZOGRMOHEPM-HNNXBMFYSA-N	321.380	3.899	0	50	DHAA	
CC(C)c1ccccc1NC1CCC2(CC1)CS(=O)(=O)C2	952995403	LCPFJFNPAXFUNE-UHFFFAOYSA-N	307.459	3.579	0	50	DHAA	
CCCc1ccc(S(=O)(=O)N[C@@]2(C)CCCC[C@@H]2C)cc1	1475366651	IJKAREDNMHEHMZ-YOEHRIQHSA-N	309.475	3.886	0	50	DHAA	
CCc1nccn1C[C@H](C)NC1(c2ccccc2Cl)CC1	1506404848	JFLHSAGIQKVXAA-ZDUSSCGKSA-N	303.837	3.766	0	50	DHAA	
Cn1cnc2cc(NCc3cc(-c4ccccc4)no3)ccc21	1875309262	CAKLEOKMISLUGR-UHFFFAOYSA-N	304.353	3.840	0	50	DHAA	
CC(C)c1cc(CN2CCC[C@H]2c2ccc(C(=O)O)s2)on1	2325790317	DTPFZUWIHTYLHK-ZDUSSCGKSA-N	320.414	3.895	0	50	DHAA	
CN(Cc1cccc(N2CCCC2)c1)Cc1cccc2c[nH]nc12	2325859733	IUNQVPMKKRFGLH-UHFFFAOYSA-N	320.440	3.795	0	50	DHAA	
Cc1cccc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)c1	108916	QHNXSCBASNPKPN-HNNXBMFYSA-N	317.772	3.594	0	50	DHAA	
Cc1nc2c(c(-c3ccccc3)c1C(=O)O)C(=O)CC(C)(C)C2	269424	JZLMPSDKOSFIQZ-UHFFFAOYSA-N	309.365	3.910	0	50	DHAA	biogenic
CCOC(=O)c1sc(NC(=O)c2cccc(Cl)c2)nc1C	433904	LCJBIGZBNFDSGZ-UHFFFAOYSA-N	324.789	3.534	0	50	DHAA	
COc1ccc(Nc2nc(-c3cccnc3)cs2)c(OC)c1	613046	WJRLGDHTEVBNIE-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
Cc1cc(C)cc(OS(=O)(=O)c2cc(C)c(C)cc2C)c1	2835731	OHESYSGUTXOEQW-UHFFFAOYSA-N	304.411	3.996	0	50	DHAA	
CCCC[C@H](CC)CNC(=O)C(=O)Nc1cccc(Cl)c1	2993776	BIBLMXVPZLOOGF-LBPRGKRZSA-N	310.825	3.611	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)O)C1	4803918	RWXGSIZUGMFQJI-KBPBESRZSA-N	307.777	3.726	0	50	DHAA	
Cc1cc(NC(=O)CCc2ccccc2)nn1Cc1ccccc1	6701996	VRPSMGWOEAPCAN-UHFFFAOYSA-N	319.408	3.811	0	50	DHAA	
Cc1cc(C)n2ncc(-c3ccc(Br)cc3)c2n1	8569773	RMQCRCSRSJXTFS-UHFFFAOYSA-N	302.175	3.776	0	50	DHAA	
Cc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1	12561375	BSTABEQNBSGNAN-BEFAXECRSA-N	322.408	3.741	0	50	DHAA	
CC(=O)Nc1cc(NC(=O)c2cccc(Cl)c2)ccc1C	48887814	FPNOLBQGKPDQHI-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
CCc1c(C)[nH]c2c(-c3cccc(Cl)c3)c(C)nn2c1=O	65364590	HUBURZYJIWWZKV-UHFFFAOYSA-N	301.777	3.522	0	50	DHAA	
CCCN1CCC[C@@H](CNC(=O)c2cccc(C)c2Cl)C1	67784657	XUCDMTHYYCRKRG-AWEZNQCLSA-N	308.853	3.500	0	50	DHAA	
Cc1cc2nc(-c3ccccc3)cc(NCC(F)(F)F)n2n1	72429291	WRAJKTANNSLJQJ-UHFFFAOYSA-N	306.291	3.679	0	50	DHAA	
O=C(c1ccc2c(c1)CCC2)N1CCCN(c2ccccc2)CC1	92037179	PVVPTISOLBDVIA-UHFFFAOYSA-N	320.436	3.528	0	50	DHAA	
Cc1nc(O)ccc1C(=O)N1CCC[C@@H](c2ccccc2)CC1	156364053	CKXRALYHTRTOQG-MRXNPFEDSA-N	310.397	3.506	0	50	DHAA	
CCONC(=O)N[C@@H](C)c1sc(-c2ccc(F)cc2)nc1C	162950288	NEXRAEAOXWAQDB-JTQLQIEISA-N	323.393	3.569	0	50	DHAA	
COC1(CNC(=O)Nc2ccc3nc(C)oc3c2)CCCCC1	186035069	RSHOUBUSWQHGRS-UHFFFAOYSA-N	317.389	3.607	0	50	DHAA	
COc1ccc2ccccc2c1CNC(=O)N1C[C@H]2CC[C@H]1C2	193670629	OPNZCVWCXVXGAL-ZFWWWQNUSA-N	310.397	3.542	0	50	DHAA	
OCc1cccc(CNCc2cccc(OC3CCCC3)c2)c1	237988667	YYUSQXAIUXOCRP-UHFFFAOYSA-N	311.425	3.790	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@@H](NC[C@H](C)CCc2ccccc2)C1	252477757	VCEGBPKEJZPIMG-KIQACKJLSA-N	321.530	3.925	0	50	DHAA	
Cc1n[nH]cc1CN(C)C(=O)[C@@]1(c2ccccc2)CC12CCCC2	252482422	DEYSSWJKOFAYDB-FQEVSTJZSA-N	323.440	3.579	0	50	DHAA	
Cc1cccc(CN[C@H]2CSC[C@@H]2C)c1Br	253393514	DYSKIDLOLXLQAJ-JQWIXIFHSA-N	300.265	3.599	0	50	DHAA	
CC(C)COc1ccc([C@H](C)NC(=O)N2CCCCO2)cc1	283590250	KHGBXYWSIDZIJM-AWEZNQCLSA-N	306.406	3.519	0	50	DHAA	
CCS[C@@H](C)c1noc([C@@H]2CCC(=O)c3ccccc32)n1	290220235	ZMCPDGYWHCTQME-GXFFZTMASA-N	302.399	3.992	0	50	DHAA	
OC1(c2ccc(Cl)cc2)CCN([C@H]2CCCSC2)CC1	584902873	ATHTYVWLJBFWPT-HNNXBMFYSA-N	311.878	3.519	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)nc1)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21	626300167	PLDKWZIDWGLBDI-BPLDGKMQSA-N	318.298	3.625	0	50	DHAA	
CCCOc1ccc(NC(=O)[C@H](C)n2cc(C)cn2)cc1Cl	952972870	AIGHZQPUYWSUPG-LBPRGKRZSA-N	321.808	3.833	0	50	DHAA	
Cc1cc([C@@H](C)NC(=O)c2nc[nH]c2C(F)(F)F)c(C)s1	1141555727	SQNQBJNUIZBBSC-SSDOTTSWSA-N	317.336	3.598	0	50	DHAA	
CCC(=O)N(C)c1ccc(Nc2ncnc3[nH]cc(CC)c23)cc1	1612831004	ZUTGFIPQYWBPGH-UHFFFAOYSA-N	323.400	3.637	0	50	DHAA	
C[C@H](Nc1ccc(C(F)(F)F)c(Cl)n1)c1ncccn1	1615587316	JJBCOMRPABBOPM-ZETCQYMHSA-N	302.687	3.717	0	50	DHAA	
CN(Cc1cc2ccccc2[nH]1)[C@H](CO)c1ccc(Cl)cc1	1652512044	GAWIYLHJXOOHIF-GOSISDBHSA-N	314.816	3.987	0	50	DHAA	
C[C@H]1CC[C@@](C)(C(=O)NCc2ncc(C(F)(F)F)[nH]2)C1(C)C	1857533219	RXTYYHJEBDYWRV-XPTSAGLGSA-N	317.355	3.507	0	50	DHAA	
Cc1nc([C@H](C)NCc2cnc(-c3ccccc3)o2)c(C)n1C	2325809903	YMZMIWOAVMSNQO-LBPRGKRZSA-N	310.401	3.543	0	50	DHAA	
C[C@H]1CC(NC(=O)NCc2cccc3c2CCC3)C[C@H](C)C1	2325842850	KOSSBNJURYNRSA-ZIAGYGMSSA-N	300.446	3.799	0	50	DHAA	
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O	31227	WZHHYIOUKQNLQM-UHFFFAOYSA-N	303.912	3.697	0	50	DHAA	biogenic,in-vitro
COc1ccc(CNCc2ccc(Br)cc2)cc1	172188	ZXLVQDYGDDWXQR-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1Cl	367783	YJHFCKHAYCFVGH-UHFFFAOYSA-N	301.729	3.907	0	50	DHAA	
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1	1577005	YGNDWDUEMICDLW-UHFFFAOYSA-N	315.350	3.536	0	50	DHAA	
COc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1OC	4951307	ZGMYNPITAQPAIY-UHFFFAOYSA-N	322.408	3.743	0	50	DHAA	
CCOc1ccc(-n2c(Cc3ccccc3)n[nH]c2=S)cc1	5781697	JLHGCWSCKHHSEX-UHFFFAOYSA-N	311.410	3.919	0	50	DHAA	
Cc1cc(=O)[nH]c(SCc2ccc(Cl)cc2Cl)n1	8871650	KRJUHUSHCGJTSC-UHFFFAOYSA-N	301.198	3.677	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1	10325159	NGPNZCVJCOUBDF-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
O=C(N[C@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1	15839634	TVIBZJOFHZACRE-GOSISDBHSA-N	306.340	3.740	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1ccccc1	36620910	OVJJXLUVUVDRCJ-KRWDZBQOSA-N	301.411	3.521	0	50	DHAA	
COc1ccccc1CN1CCN(c2cccc(C)c2C)CC1	55543027	JRCZAEQTNXMQHJ-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CC(=O)c1ccc(CN2CCC([C@@H](O)CC(C)C)CC2)cc1	65399187	IBWMPMPAXOCAIY-IBGZPJMESA-N	303.446	3.508	0	50	DHAA	
Cn1ccnc1SCCn1ccnc1-c1cccc(Cl)c1	71714474	LBFDSNIDAOUWNS-UHFFFAOYSA-N	318.833	3.729	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)Nc2ccc(Cl)cc2)C1	72117755	AVSXQKVXXSQBMQ-ZIAGYGMSSA-N	323.868	3.830	0	50	DHAA	
C[C@H]1CCCN(C(=O)c2ccc3nc(-c4ccccc4)cn3c2)C1	95389290	FPNANZYCFCLMND-HNNXBMFYSA-N	319.408	3.873	0	50	DHAA	
Cc1cc(NC(=O)NCC2(O)CCCCC2)c(Cl)cc1F	95498973	OVMPEBSFFSBHKL-UHFFFAOYSA-N	314.788	3.604	0	50	DHAA	
O=C1[C@H]2[C@H]3CCCC3=C3CCC[C@H]3[C@H]2C(=O)N1c1ccccc1	100548585	IXKILPKLNITMJR-USTZCAOPSA-N	307.393	3.703	0	50	DHAA	
CCCCC1CCC(NC(=O)[C@H]2CSCCS2)CC1	170593171	SQJWLPMCOXCXJU-JXQTWKCFSA-N	301.521	3.700	0	50	DHAA	
CC(C)c1cc(C(=O)N[C@H]2CCc3cc(Cl)ccc32)no1	179664055	ODZFOMKMUVISTI-ZDUSSCGKSA-N	304.777	3.869	0	50	DHAA	
COC1(CN[C@@H](C)c2cnn(-c3ccc(F)cc3)c2C)CCC1	180193825	LZTQQUOOLXNUSW-ZDUSSCGKSA-N	317.408	3.540	0	50	DHAA	
Cc1cccc(C)c1CCNC(=O)c1cccnc1C(F)(F)F	188416546	KLTJDPPKIFKYBF-UHFFFAOYSA-N	322.330	3.690	0	50	DHAA	
O=C(Nc1cncc(Cl)n1)C(c1ccccc1)c1ccccc1	195120558	YDMBLENWNUJFOD-UHFFFAOYSA-N	323.783	3.901	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	220998833	YDXXSZYRMKTPCP-ZTFGCOKTSA-N	309.365	3.938	0	50	DHAA	
C[C@@H](NC(=O)NCc1ccncc1)c1cc2cc(F)ccc2o1	225619188	GDXHMLSAPCRRHX-LLVKDONJSA-N	313.332	3.527	0	50	DHAA	
FC(F)Oc1c(Cl)cccc1I	238524048	OINNZYFHFXKCOX-UHFFFAOYSA-N	304.461	3.546	0	50	DHAA	
O=C(c1cncc(O)c1)N1CC2(CCCC2)[C@H]1c1ccccc1	333968992	UFUJCXIQZICDMO-QGZVFWFLSA-N	308.381	3.545	0	50	DHAA	
C[C@@H](NC(=O)c1ccc2ncsc2c1)c1ccc(Cl)cn1	352046693	VNOJSURJBFJSFF-SECBINFHSA-N	317.801	3.836	0	50	DHAA	
CC(C)CCN(C)c1ncnc2ccc(Br)cc12	614309066	NAOGGQHXDDWZSC-UHFFFAOYSA-N	308.223	3.875	0	50	DHAA	
C[C@H](CNC(=O)C=C(C1CC1)C1CC1)c1nc2ccccc2o1	746571902	YUMNMDTUOYLRML-GFCCVEGCSA-N	310.397	3.794	0	50	DHAA	
CC(C)n1cnc2ccc(CNc3ncnc4scnc34)cc21	1338077934	MEKXFMQFFCBUJX-UHFFFAOYSA-N	324.413	3.629	0	50	DHAA	
C=CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2s1	1338394632	OLOHJQLLRBUFSR-HNNXBMFYSA-N	308.406	3.882	0	50	DHAA	
Cc1cc(NC(=O)c2ccc3nc(C)[nH]c3c2)n([C@H](C)C2CC2)n1	1529167514	MOXFKGVIRQMCCV-LLVKDONJSA-N	323.400	3.600	0	50	DHAA	
COc1cc(C)c(C)cc1S(=O)(=O)Oc1cc(C)cc(C)c1	1776003957	DYDHIUUQLFTBDI-UHFFFAOYSA-N	320.410	3.697	0	50	DHAA	
CCNC(=O)Cc1ccc(-c2cnc3cc(F)ccc3c2)cc1	1875250397	VLYJZAFVSKXBBE-UHFFFAOYSA-N	308.356	3.720	0	50	DHAA	
O=C(c1ccc2sncc2c1)N1CC[C@H](c2ccccc2)C1	1875337282	VPUGWHCGFRLACZ-HNNXBMFYSA-N	308.406	3.926	0	50	DHAA	
CC(C)COc1ncccc1C(=O)O[C@H]1CC2CCC1CC2	1875357848	YXYLHALYSAJQHK-XUJLQICISA-N	303.402	3.852	0	50	DHAA	
CC[C@H](C(=O)Nc1cnccc1N(C)C)c1cccc(Cl)c1	2325850091	LRUCTQKUTPSFLS-AWEZNQCLSA-N	317.820	3.933	0	50	DHAA	
CN(C)C(=O)c1ccc(-c2cccc(CCCN)c2)c(Cl)c1	2325886044	BQRHGEOTYAVCQY-UHFFFAOYSA-N	316.832	3.600	0	50	DHAA	
CO[C@@H](C)c1cccc(-c2cnc3c(OC(C)C)nccn23)c1	2356137286	IXYHLOFZKIQVJX-ZDUSSCGKSA-N	311.385	3.891	0	50	DHAA	
Cc1nn2cccnc2c1-c1ccc([C@H](C)N2CCCC2)cc1	2356162518	DWOYMMODQLWYJC-HNNXBMFYSA-N	306.413	3.862	0	50	DHAA	
COc1ccc(C=O)cc1COc1ccccc1Br	35794	ATCXVERWJNGQFR-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
FC(F)(F)c1cccc(N2NC3(CCCCC3)NC2=S)c1	87860	OPGLMYDMMHIICQ-UHFFFAOYSA-N	315.364	3.565	0	50	DHAA	
COc1cccc([C@@H]2C[C@H](c3cccc(F)c3)n3ncnc3N2)c1	222440	QMCGZNBPJBEYMU-DLBZAZTESA-N	324.359	3.572	0	50	DHAA	
CCc1cc(C)cc(OC[C@H](O)Cn2c(C)nc3ccccc32)c1	242883	NRBZNDRFVRDPIW-QGZVFWFLSA-N	324.424	3.655	0	50	DHAA	
Cc1ccc(CCS(=O)(=O)c2ccc(C(C)C)cc2)cn1	495423	CXLFDTUFAQEXIT-UHFFFAOYSA-N	303.427	3.530	0	50	DHAA	
CCOC(=O)N[C@@H](c1ccccc1F)[C@@H]1CCCCCC1=O	1394471	YKUFZUFGJRFXKK-CJNGLKHVSA-N	307.365	3.762	0	50	DHAA	
COc1ccc(C)cc1NC(=O)COc1ccccc1Cl	2623966	QCZRWUHMICGGSG-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
Cc1cccc(-c2nc(=S)c3c(n2CCCO)CCCC3)c1	2875913	WEMBDMBZGRDFSD-UHFFFAOYSA-N	314.454	3.849	0	50	DHAA	
Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)c1ccccc1	3465704	PWLIKKANXWJIOO-UHFFFAOYSA-N	324.163	3.615	0	50	DHAA	
COc1ccc2nc(SCC(=O)c3cccs3)[nH]c2c1	4274576	CMJPFGAQPDFYBS-UHFFFAOYSA-N	304.396	3.608	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C[C@H](C)O1	6699808	IFJBNXFAEBXULF-IUCAKERBSA-N	303.189	3.635	0	50	DHAA	
C[C@H](NC(=O)NC(=O)c1ccc(Cl)cc1)c1ccccc1	6700736	ABFYMNNRGMZHAM-NSHDSACASA-N	302.761	3.541	0	50	DHAA	
CSCCC(=O)N1CCC[C@H](CCc2ccccc2F)C1	12112375	MCENCXQNSQSKID-CQSZACIVSA-N	309.450	3.750	0	50	DHAA	
Cc1noc2nc(C3CC3)cc(C(=O)Nc3ccc(F)cc3)c12	12911906	CZVOYGPUDKFEDE-UHFFFAOYSA-N	311.316	3.800	0	50	DHAA	
COc1ccc(-c2n[nH]cc2CNCc2ccsc2)cc1F	19842064	YPAOFEVJIPFARP-UHFFFAOYSA-N	317.389	3.576	0	50	DHAA	
CCCC(=O)N1CCC(C(=O)Nc2cccc(Cl)c2C)CC1	40456057	YLJCKGKCBZWPOC-UHFFFAOYSA-N	322.836	3.626	0	50	DHAA	
CCc1nc(NCc2cccnc2)c2c3c(sc2n1)CCC3	41090198	FTKWOAGFMFFZLO-UHFFFAOYSA-N	310.426	3.750	0	50	DHAA	
C[C@H](c1nccs1)N(C)C(=O)C1(c2ccccc2F)CC1	65370412	PZASPYCMYVKBPY-LLVKDONJSA-N	304.390	3.533	0	50	DHAA	
Cc1cnccc1-n1nc(C(C)C)nc1-c1onc2ccccc12	65398742	NBDIWHKGDVAIJQ-UHFFFAOYSA-N	319.368	3.902	0	50	DHAA	
Clc1c(CN2CCCC2)cccc1O[C@@]12CCCN(CC1)C2	67784643	DYKCGJMSXQRBMA-SFHVURJKSA-N	320.864	3.553	0	50	DHAA	
Cc1ccccc1-c1cc(O)c2c(c1)CN(CCF)CCO2	71315308	MECDRVDVVHMJPF-UHFFFAOYSA-N	301.361	3.532	0	50	DHAA	
Cc1nccn1CCn1ccnc1-c1ccc(C(F)(F)F)cc1	71748343	WVKVOUJGDMMGIT-UHFFFAOYSA-N	320.318	3.774	0	50	DHAA	
Cc1nccc(C2CCN(Cc3ccc(F)cc3Cl)CC2)n1	97288740	HGPAMCWFJBCUHV-UHFFFAOYSA-N	319.811	3.957	0	50	DHAA	
CN1[C@H]2CC[C@H]1CC(OC(=O)c1ccc(-c3ccccc3)o1)C2	100691032	ZWBZWJPGCVOBFD-GJZGRUSLSA-N	311.381	3.729	0	50	DHAA	
C[C@H](NC(=O)c1ccc(Br)o1)[C@@H]1C[C@H]2CC[C@H]1C2	101709185	OSTCUPUZPHLOBB-NAKRPEOUSA-N	312.207	3.597	0	50	DHAA	
CC[C@H]1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)C1	120832773	DKLNTELSLFSHQL-HNNXBMFYSA-N	307.393	3.790	0	50	DHAA	
COCCOc1cccc(NC(=O)c2cc3c(s2)CCC3)c1	121063206	LNIOJRNGBACLFJ-UHFFFAOYSA-N	317.410	3.514	0	50	DHAA	
Cc1onc(-c2ccc(Cl)cc2Br)c1C(=O)O	126774216	OGYIDEVNIGDLDW-UHFFFAOYSA-N	316.538	3.764	0	50	DHAA	
CN(C(=O)[C@H](N)c1ccccc1)[C@@H]1CCC[C@@H]1Cc1ccccc1	170070852	FEELPSFIJDRPPC-VAMGGRTRSA-N	322.452	3.556	0	50	DHAA	
CCC[C@@]1(COC)CCCN1C(=O)c1ccc(F)c(Cl)c1	170615517	FXQISRFBYLPPHH-INIZCTEOSA-N	313.800	3.900	0	50	DHAA	
Cc1cc(C)c(C(=O)N(Cc2ccncc2)Cc2cccnc2)o1	176493985	ZGVQNFZCKUYSSF-UHFFFAOYSA-N	321.380	3.529	0	50	DHAA	
CC[C@@H](NC(=O)C[C@@H](N)c1ccccc1)c1ccc(Cl)cc1	236909695	VTCYOYGSVAYASX-IAGOWNOFSA-N	316.832	3.997	0	50	DHAA	
Cc1ocnc1-c1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1	333739053	XHOGPVOETLEOLF-GFCCVEGCSA-N	311.341	3.726	0	50	DHAA	
Cc1nc2c(s1)[C@H](N(C)C(=O)c1ncccc1Cl)CCC2	340191912	UWYSMCALRRKYAV-GFCCVEGCSA-N	321.833	3.650	0	50	DHAA	
C[C@@]1(CCc2ccccc2)CCN([C@H](C(=O)O)c2cccnc2)C1	652431897	VMFZOHMFFXTWSA-AZUAARDMSA-N	324.424	3.552	0	50	DHAA	
CC(C)C[C@@H](C)n1nccc1NC(=O)NC[C@@]1(C)CC1(F)F	666678137	WYUVHVPXIOWMPK-BXUZGUMPSA-N	314.380	3.657	0	50	DHAA	
O=Cc1ccc(-c2ccc(CSCC(=O)O)cc2)cc1F	874973317	SIUQOUUPJNJNLN-UHFFFAOYSA-N	304.342	3.623	0	50	DHAA	
CCc1ncnc(NCCC2CCN(C3CCCC3)CC2)c1F	952964128	BJQWDHVWHLWSGO-UHFFFAOYSA-N	320.456	3.635	0	50	DHAA	
CN(Cc1ccc2ncccc2c1)C(=O)c1cccn1C1CC1	1506405987	MDVGFVOFKHFGFA-UHFFFAOYSA-N	305.381	3.643	0	50	DHAA	
CSc1ccc2c(C)cc(NCc3nnc(C)o3)nc2c1	1704341524	WAVOCYXJZCESHU-UHFFFAOYSA-N	300.387	3.569	0	50	DHAA	
CN[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	1772492259	LXUIGQVHABEBDW-GHDZTLAJSA-N	305.506	3.978	0	50	DHAA	
Fc1cccc(-c2noc(CC[C@@H]3Cc4ccccc4CN3)n2)c1	2325780004	YKADEFFBXHLTJP-QGZVFWFLSA-N	323.371	3.523	0	50	DHAA	
Fc1cccc2ccc(CNCC3(c4ccccn4)CCC3)nc12	2325801729	TXIMSPANDSHQJL-UHFFFAOYSA-N	321.399	3.980	0	50	DHAA	
COc1ccc(C(=O)Oc2cccc(C)c2)cc1Br	45896	FZJDSLFGTRHXLC-UHFFFAOYSA-N	321.170	3.985	0	50	DHAA	
O=C(/C=C/c1ccco1)Nc1ccc(NC(=O)c2ccco2)cc1	277359	UNJCMUMBZGWBQS-MDZDMXLPSA-N	322.320	3.777	0	50	DHAA	
Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1	382000	CIMUQKOSEASWHO-UHFFFAOYSA-N	318.423	3.714	0	50	DHAA	
O=C(N1N=C(c2ccccc2)C[C@@H]1c1ccccc1)C(F)(F)F	433603	RQJFFFLFFSHBSE-OAHLLOKOSA-N	318.298	3.927	0	50	DHAA	
O=C1c2ccccc2-c2nn(C(=O)c3ccccc3)c3cccc1c23	572687	TULXLGWAFQYMOL-UHFFFAOYSA-N	324.339	3.936	0	50	DHAA	
Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1C	579132	QUBOOSBPHLNSNY-UHFFFAOYSA-N	322.360	3.980	0	50	DHAA	
Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(Cl)cc2)cc1	1404575	PUUTYHLEAKDYNR-UHFFFAOYSA-N	322.813	3.695	0	50	DHAA	
COc1ccc(C=O)cc1OCc1ccc(Br)cc1	2584658	GSTKVEAPDUULAK-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
COCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1	2743621	QAFJWIUSBILAMH-UHFFFAOYSA-N	312.394	3.857	0	50	DHAA	
O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12	3849032	OMHQZAYHDPONTI-UHFFFAOYSA-N	313.740	3.539	0	50	DHAA	
O=C(c1ccccc1F)N(Cc1ccco1)c1ccc(O)cc1	4487117	DXOGZKCPHMMPSF-UHFFFAOYSA-N	311.312	3.971	0	50	DHAA	
CCc1ncc([C@](O)(c2ccccc2)c2cc(C)ccc2C)n1C	4662666	ATZIDGRZRBSITN-NRFANRHFSA-N	320.436	3.884	0	50	DHAA	
Cc1cc(NC(=O)NC(c2ccccc2)c2ccccc2)no1	6702923	OXQBSWYMSJRWKL-UHFFFAOYSA-N	307.353	3.894	0	50	DHAA	
CC1(C(=O)N2CCC[C@H](CCc3c(F)cccc3F)C2)CC1	12302591	NMLKEPJPYYOZCU-CYBMUJFWSA-N	307.384	3.936	0	50	DHAA	
CC[C@H]1CN(Cc2cccc(C)n2)Cc2cc(OC)ccc2O1	12511050	IPFUVCZLJNVMBQ-KRWDZBQOSA-N	312.413	3.572	0	50	DHAA	
COc1ccc(NC(=O)c2csc3c2CCCC3)cc1OC	12607118	MHGPISFHFNHHHS-UHFFFAOYSA-N	317.410	3.896	0	50	DHAA	
OCCCc1nc2ccccc2n1CCCCOc1ccccc1	13153364	DYDOUCDDAOXQAH-UHFFFAOYSA-N	324.424	3.820	0	50	DHAA	
COc1ccc(CCNCc2cccc(Br)c2)cc1	19720795	DAKZUNJUEJCHNM-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
Cc1ccc(NC(=O)CC(=O)N2CCCCCCCC2)c(C)c1	55370219	NHXKZHCIIJSKSW-UHFFFAOYSA-N	316.445	3.815	0	50	DHAA	
Cc1nc(CN2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)co1	72162026	DICNUVXHLJEBNY-AWEZNQCLSA-N	310.401	3.547	0	50	DHAA	
CCc1ccccc1C(=O)N1CC[C@H](c2ccc(C(=O)O)cc2)C1	72479349	MHMGEICWINXCNJ-KRWDZBQOSA-N	323.392	3.577	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)c2ccc(F)c(Cl)c2)C1	82161008	VNNGMSRETMKLAI-LBPRGKRZSA-N	313.800	3.758	0	50	DHAA	
CC(C)=CC[C@]1(CO)CCCN(c2cnc3ccccc3n2)C1	91656893	FQIMQPWKAGPMBS-LJQANCHMSA-N	311.429	3.565	0	50	DHAA	
CC(C)N(C(=O)c1ccccc1-c1cnc2cccnn12)C(C)C	96140675	SSQZVTXSTKRLAJ-UHFFFAOYSA-N	322.412	3.655	0	50	DHAA	
C[C@@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)N(C=O)c1cccc(Cl)c1)C21CC1	103216828	MUPWWESKFYTUIR-RAEVTNRLSA-N	315.800	3.678	0	50	DHAA	
Cc1c(CN(C)Cc2cc(C3CC3)n[nH]2)[nH]c2ccc(F)cc12	216473190	MSUGVVXAMUAFJZ-UHFFFAOYSA-N	312.392	3.848	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1ccc(Cl)s1	219673300	ZSTVITSRIJKQCC-QMMMGPOBSA-N	312.847	3.974	0	50	DHAA	
CC(C)COc1ncccc1C(=O)N1CCC[C@@H]2CCC[C@@H]21	225416815	KWSWXLFKPUACNE-HOCLYGCPSA-N	302.418	3.521	0	50	DHAA	
CCCOc1cccc(-c2noc([C@@H]3CCCc4nccn43)n2)c1	377743131	ZGXWVOAKZSIEAZ-HNNXBMFYSA-N	324.384	3.648	0	50	DHAA	
CN(C(=O)CCc1cnccn1)[C@H]1CCCC[C@@H]1c1ccccc1	667849959	OVIDMJGBVADUAP-MOPGFXCFSA-N	323.440	3.594	0	50	DHAA	
CC(=O)Nc1ccc2nc(CN3C[C@H]4CCC[C@@H](C4)C3)ccc2c1	670439055	LCBIDLCCFHDBTQ-HOTGVXAUSA-N	323.440	3.815	0	50	DHAA	
COC[C@H](N[C@@H](C)c1cn(C(C)C)nn1)c1cccc(Cl)c1	926440337	XIRJNJHFCVXJPZ-LRDDRELGSA-N	322.840	3.551	0	50	DHAA	
CCC(=O)NC1CCN(Cc2c(C)ccc3ccccc23)CC1	952876070	KIBMBQRWFCFOBY-UHFFFAOYSA-N	310.441	3.639	0	50	DHAA	
C[Si](C)(C)CSCn1ccnc1[C@@H](O)c1cccs1	1615590390	OBMSPLJMDPRTNT-LBPRGKRZSA-N	312.536	3.594	0	50	DHAA	
Oc1ccccc1CCc1nnc2n1CC1(CCCCCC1)C2	1775976740	CQGVOLHLVYKWQQ-UHFFFAOYSA-N	311.429	3.666	0	50	DHAA	
Cc1cc(C)c(-c2nc(C3CCOCC3)nn2C(C)(C)C)cn1	1857679734	SADHBKAUBBRITL-UHFFFAOYSA-N	314.433	3.606	0	50	DHAA	
C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1cn[nH]c1	1875328617	CANKYSPZVYGOJJ-CYBMUJFWSA-N	303.369	3.898	0	50	DHAA	
Cc1csc(-c2cccc(OC[C@H]3C[N@@]3CC3CC3)c2)n1	1875381391	TUKSICLBHQKQEJ-DNVCBOLYSA-N	300.427	3.592	0	50	DHAA	
COc1ccc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)cc1	2325742190	DGFJZTJEPRTAHV-IAGOWNOFSA-N	313.441	3.505	0	50	DHAA	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2	63993	RDALBMXCSCTGOI-FPYGCLRLSA-N	301.729	3.721	0	50	DHAA	
Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)c3ccccc23)n1	172440	PODSHFBBIWSWJH-UHFFFAOYSA-N	320.801	3.544	0	50	DHAA	
COc1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1	320029	KADBFQFBXPJRGR-UHFFFAOYSA-N	317.395	3.528	0	50	DHAA	
CCCN(CCC)c1ncnc2c1cnn2-c1cccc(C)c1	426409	FJWVBYSHXMPTIX-UHFFFAOYSA-N	309.417	3.750	0	50	DHAA	
COc1ccc(CCNC(=O)CCSc2ccccc2)cc1	567180	RHZSCBOWSSFHIT-UHFFFAOYSA-N	315.438	3.536	0	50	DHAA	
CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(OC)cc1	613409	UUFYFLSFNOPPKX-SFHVURJKSA-N	308.381	3.783	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1cccc2c1CCCC2	614187	NWFNQKJPJHWTSH-UHFFFAOYSA-N	311.381	3.835	0	50	DHAA	
CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1	896455	ZDIGNSYAACHWNL-OAHLLOKOSA-N	319.246	3.928	0	50	DHAA	biogenic,fda
COc1cccc([C@H]2CC(=O)Nc3c2ccc(C)c3C)c1OC	1061500	DPVLJLLQVNUPGF-HNNXBMFYSA-N	311.381	3.795	0	50	DHAA	
O=C(CCc1ccccc1F)NC1C2CC3CC(C2)CC1C3	1426293	GPJVNJLQUUBEEF-UHFFFAOYSA-N	301.405	3.699	0	50	DHAA	
Cc1nn(-c2ccccc2C(=O)O)c(C)c1Oc1ccccc1O	5050463	FLKLOKAIEUWQIE-UHFFFAOYSA-N	324.336	3.685	0	50	DHAA	
C[C@H]1CCCN(CC(=O)Nc2cccc(Cl)c2Cl)C1	5573746	MNRUUSHNQPOPQH-JTQLQIEISA-N	301.217	3.664	0	50	DHAA	
Cc1ccc2oc(C(=O)N3CCCC[C@H]3CCCO)c(C)c2c1	12476370	IVXUINNBSCFJJN-HNNXBMFYSA-N	315.413	3.817	0	50	DHAA	
COc1ccc2ccccc2c1[C@@H]1NCC[C@]2(O)CCCC[C@@H]12	22023029	IPCTZAPSIHIEIV-PWIZWCRZSA-N	311.425	3.804	0	50	DHAA	
c1cncc(-c2cccc(-c3ccn(C[C@H]4CCCO4)n3)c2)c1	23214774	OVQLDOWGEQPARB-GOSISDBHSA-N	305.381	3.791	0	50	DHAA	
Cc1oc(-c2cccs2)nc1CN(C)[C@H](C)c1ccon1	67851600	DCYNBWFXUOKPOG-SNVBAGLBSA-N	303.387	3.893	0	50	DHAA	
CSCc1ccc(N2CCC[C@H](CN3CCCCC3)C2)nc1	82166443	YETLXLRZUZVWEV-QGZVFWFLSA-N	319.518	3.647	0	50	DHAA	
CCNC(=O)c1ccc(-c2cccc([C@H](C)N3CCCC3)c2)nc1	97654107	ASOMQDZEMJHERH-HNNXBMFYSA-N	323.440	3.655	0	50	DHAA	
CSc1ccc(CNC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1	101585594	RPTOKXUCCSHRLQ-RCDYEMGKSA-N	303.471	3.582	0	50	DHAA	
CC(=O)OC[C@@]12CO[C@H](c3cccnc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C	135823810	LANFJOBBEPUSIU-GFPCFBFFSA-N	315.413	3.551	0	50	DHAA	
CC[C@H](NCc1nnc2n1CCCC2)c1cccc(Cl)c1F	162275653	XEXCYDJIGPKFST-ZDUSSCGKSA-N	322.815	3.648	0	50	DHAA	
FC(F)(F)C(Oc1cnccc1Br)C(F)(F)F	169725555	SXQICYDAYHYJKH-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
Cc1cc(C)c2c(c1)CCN(C(=O)Nc1ccc(C)nc1C)C2	189112989	WCCUSVUQKWVWCD-UHFFFAOYSA-N	309.413	3.905	0	50	DHAA	
CCSc1ncc(CN(C)Cc2cccc3ncccc23)cn1	216035193	FNMURLNBDUMGPO-UHFFFAOYSA-N	324.453	3.769	0	50	DHAA	
Cn1c(-c2ccccc2)nnc1N1CCC[C@H]1c1cccs1	225687312	JLARWHYSXKASMH-AWEZNQCLSA-N	310.426	3.885	0	50	DHAA	
O=C(NC1CCN([C@H]2/C=C/CCCCC2)CC1)c1ccccc1	239619526	BFGIPKITXHVVHA-IBGZPJMESA-N	312.457	3.770	0	50	DHAA	
Cc1csc(N(CC(F)(F)F)C(=O)Cc2cccs2)n1	240244179	DKPDMOCWONJVPP-UHFFFAOYSA-N	320.361	3.651	0	50	DHAA	
Cc1cccc(-c2noc([C@@H]3CCCN3c3nccs3)n2)c1	328587759	GZHYEXFCXCJKCS-ZDUSSCGKSA-N	312.398	3.843	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cccc2cnccc12	329202274	XZUPKPXABAVKKT-KRWDZBQOSA-N	320.396	3.552	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)Cc2coc3ccc(C)cc23)C1	599974903	NBAQMBUDSUVCNM-CQSZACIVSA-N	317.454	3.885	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)[nH]1	646167174	VIXYANVYNZGGHB-IAGOWNOFSA-N	320.392	3.678	0	50	DHAA	
Cc1ccc(-c2cc(OC(C)C)cc(C(=O)O)c2)c(CO)c1	657207243	KVKULKTUUDXAJT-UHFFFAOYSA-N	300.354	3.640	0	50	DHAA	
CC[C@@H](NC(=O)/C=C/c1cc(CO)cs1)c1ccc(F)cc1	952988154	OLRJOCNEIAORBN-KXPUMZMLSA-N	319.401	3.660	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)Cc1ccc(OC)c(COC)c1	952989594	RGMOYFPCIMMRJO-GOSISDBHSA-N	314.429	3.820	0	50	DHAA	
CCc1cc2c(N3CC4(C[C@H]4C(F)(F)F)C3)ncnc2s1	1875306535	JSBPWXVWZLUQJQ-SNVBAGLBSA-N	313.348	3.642	0	50	DHAA	
NC(=O)c1ccc(SCc2coc(-c3ccccc3)n2)cc1	1875356256	MKDBXNOJSFDAQE-UHFFFAOYSA-N	310.378	3.733	0	50	DHAA	
C(=C/c1ccc(OC[C@H]2C[N@@]2CC2CC2)cc1)\c1ccncc1	1875382344	YNKBXSARWRXDRD-IXEWPKAASA-N	306.409	3.725	0	50	DHAA	
CSCc1ccc(C(=O)N2CCCC[C@@H]2C2CCOCC2)o1	2325810274	GPPDCHSZHPCFPD-OAHLLOKOSA-N	323.458	3.564	0	50	DHAA	
COc1cccc(C(=O)NCC2(c3ccccc3)CCCC2)c1	36322	ZNRPRVFRKDEJJW-UHFFFAOYSA-N	309.409	3.937	0	50	DHAA	biogenic
O=C(Nc1ccc(F)cc1)c1cc2cc(Cl)ccc2oc1=O	368116	IDWHESDPZPASJM-UHFFFAOYSA-N	317.703	3.838	0	50	DHAA	
CC(C)c1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1	608542	NEISJQVSFGMVLZ-KRWDZBQOSA-N	309.365	3.530	0	50	DHAA	
Cc1ccc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1C	613828	LUTSGJSDMVORGG-MRXNPFEDSA-N	323.392	3.570	0	50	DHAA	
CCc1ccc(CN2CCC(N3CCC[C@@H](C)C3)CC2)cc1	1165967	MPYLBXSXBZIWMR-QGZVFWFLSA-N	300.490	3.945	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)Oc2ccccc2)cc1Cl	2616537	GIKHBEWYOHMTJG-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
COc1ccc([C@H]2CC(=O)c3cnn(-c4ccccc4)c3C2)cc1	4992910	CRENPWFPUSBENH-OAHLLOKOSA-N	318.376	3.794	0	50	DHAA	
COc1ccccc1CN1C(=O)c2cccc3cccc(c23)C1=O	5041943	FYOIAHJCBJUKBK-UHFFFAOYSA-N	317.344	3.645	0	50	DHAA	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccncc1	5612147	GSEZJWSRFZXCTJ-LLVKDONJSA-N	306.818	3.532	0	50	DHAA	
COc1ccc(C(C)(C)C)cc1NC(=O)c1n[nH]cc1Cl	8566506	HGLWLJUTKASSPE-UHFFFAOYSA-N	307.781	3.622	0	50	DHAA	
CCCCNC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21	11955443	JOZOYNXDKGJENN-QGZVFWFLSA-N	324.428	3.620	0	50	DHAA	
Fc1ccc(CC[C@H]2CCCN(Cc3ncc[nH]3)C2)cc1F	12434197	IOHDBPYNGQFJPX-CQSZACIVSA-N	305.372	3.533	0	50	DHAA	
CC(=O)Nc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1C	12843517	PLTWVYGQKRHZKF-UHFFFAOYSA-N	316.788	3.788	0	50	DHAA	
Cc1cccc(/N=c2\scc(-c3ccccc3)n2CCO)c1	16739869	FVMCOWAMDMIWIN-HNENSFHCSA-N	310.422	3.750	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(OC(F)(F)F)cc1C=O	20357634	WMUUAEMQZAOMHO-UHFFFAOYSA-N	305.252	3.745	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C)cc1	20398837	KUPQCOBCNMQSTM-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
Cc1nc(CCN2CCC(Oc3ccc(F)cc3)CC2)cs1	20536266	RBQALWLFLUSUCZ-UHFFFAOYSA-N	320.433	3.677	0	50	DHAA	
O=C1C[C@H](c2ccccc2)c2ncn(-c3ccc(Cl)cc3)c2N1	36366973	FVMGIJPWOHLAGW-OAHLLOKOSA-N	323.783	4.000	0	50	DHAA	
CC(C)(C)OC(=O)NC[C@@H](C(=O)O)c1ccc2ccccc2c1	44831606	NGTMPMYOERDTFV-OAHLLOKOSA-N	315.369	3.533	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c(C)c1	51529132	HDINZITWNAHEPS-UHFFFAOYSA-N	322.408	3.792	0	50	DHAA	
CCn1ccc(C(=O)N(Cc2ccccc2Cl)C(C)C)n1	55226507	SNMVHEPYOKSDQC-UHFFFAOYSA-N	305.809	3.607	0	50	DHAA	
O=C(c1cc2c(s1)CCCC2)N1CCC[C@@H]1c1ccccn1	55519714	ICZZWVKYHWHEOV-OAHLLOKOSA-N	312.438	3.999	0	50	DHAA	
CC(=O)Nc1cccc(-c2nc3c(C)cccc3cc2CO)c1	67675557	MPWNLVKGQRRTFX-UHFFFAOYSA-N	306.365	3.661	0	50	DHAA	
CCCOc1ccccc1CN1CCC(CCC(=O)O)CC1	97099600	RAIOKVBGHFRWJH-UHFFFAOYSA-N	305.418	3.552	0	50	DHAA	
FC(F)(F)C(Oc1ncccc1Br)C(F)(F)F	169725468	FDZLXYSJYHAODP-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
Clc1ccccc1OC1CCN(Cc2cscn2)CC1	179008487	MMPKCYWXRPOHON-UHFFFAOYSA-N	308.834	3.840	0	50	DHAA	
CN(Cc1cnc(C2CCCCC2)nc1)CC1(CO)CCCC1	216090016	XWFLVPYPIVOAMD-UHFFFAOYSA-N	317.477	3.509	0	50	DHAA	
CCc1noc(C)c1NC(=O)C(C)(C)COCc1ccccc1	253395040	DXNWLSJIKJRASB-UHFFFAOYSA-N	316.401	3.727	0	50	DHAA	
Clc1cnc(NCc2ccnc(N3CCCCCC3)c2)nc1	267033883	BHUIDQNSKFVUKO-UHFFFAOYSA-N	317.824	3.518	0	50	DHAA	
COCc1nsc(NCc2ccc(C(F)(F)F)cc2C)n1	276299392	LFZVPZZBERJGPV-UHFFFAOYSA-N	317.336	3.624	0	50	DHAA	
c1ccc([C@@H]2C[C@H](c3noc(-c4ccc[nH]4)n3)[C@H]3CCCN23)cc1	299756877	IHFHSIDKCYYEGR-UAGQMJEPSA-N	320.396	3.758	0	50	DHAA	
Cc1ccccc1[C@@H]1CN(C(=O)[C@@H]2CCCC(F)(F)C2)CCO1	374353453	UYWXLZJLTQCETB-ZBFHGGJFSA-N	323.383	3.720	0	50	DHAA	
CC(C)[C@H](C(=O)N1CCC[C@@H]1[C@H]1CCC[C@@H]1O)c1ccccc1	456110191	DTBGJRJFQXYLGT-YRXWBPOGSA-N	315.457	3.578	0	50	DHAA	
C[C@H](NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1cccc(F)c1F	624241869	XNIKTDPZXOVAFQ-NVGCLXPQSA-N	321.371	3.506	0	50	DHAA	
CSCC(=O)Nc1cc(Cl)ccc1N1CCC[C@@H](C)C1	824881606	SEGHCFYUIJIUKG-LLVKDONJSA-N	312.866	3.878	0	50	DHAA	
CN(C)c1ccc(-c2ccncc2NC(=O)C=C2CCC2)cc1	894163428	WFBYJWAOBFSQLP-UHFFFAOYSA-N	307.397	3.863	0	50	DHAA	
CN(C)Cc1cnc(CN2CC(C)(C)[C@H]2c2ccccc2)s1	952887285	NDNQCRHKOUTRDF-QGZVFWFLSA-N	315.486	3.788	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1CC(=O)NCc1nc2cnccc2s1	1154663444	FFPBQUADYURRAR-VXGBXAGGSA-N	303.431	3.524	0	50	DHAA	
CCSc1ccc(CC(=O)NC2CC3(C2)CC3(F)F)cc1	1330941586	VVBDCPHSIDAQBC-UHFFFAOYSA-N	311.397	3.645	0	50	DHAA	
C=CC(=O)N1C[C@@H](c2cccc(C(F)(F)F)c2)OC(C)(C)C1	1335323288	DVQSQIKVGMMOBA-ZDUSSCGKSA-N	313.319	3.570	0	50	DHAA	
CCNC(=O)N1CCc2ccc(N[C@H](C)c3ccncc3C)cc21	1875285438	NJQNPHOTFMVSTI-CQSZACIVSA-N	324.428	3.655	0	50	DHAA	
C[C@H]1CC2(CCCC2)CN1C(=O)c1cc(-c2cccnc2)no1	1875297118	CPTPIJBHIKRDFK-ZDUSSCGKSA-N	311.385	3.531	0	50	DHAA	
NCCc1cccc(C(=O)Nc2cccc(-c3ccncc3)c2)c1	1875349607	DQEHZWBKLYHFOY-UHFFFAOYSA-N	317.392	3.502	0	50	DHAA	
C=CC(=O)NCc1ccc(-c2csc(-c3ccncc3)n2)cc1	1875383907	GWANPOMRPBFVQX-UHFFFAOYSA-N	321.405	3.674	0	50	DHAA	
O=C(O)C(F)(F)c1cccc(-c2ccc(Cl)cc2F)n1	1875389292	ITEUVEMFQDYEEN-UHFFFAOYSA-N	301.651	3.718	0	50	DHAA	
Cc1cc(N2CC[C@](N)(c3ccccc3)C2)c2cccc(F)c2n1	2325856374	MTVZPYOMVCJOQI-HXUWFJFHSA-N	321.399	3.747	0	50	DHAA	
CCc1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1	328723	BAMLIPFNHPWASY-UHFFFAOYSA-N	312.438	3.993	0	50	DHAA	
Cn1ccc(C(=O)Nc2ccccc2Sc2ccccc2)n1	371469	NAQRLJVSDGGWPF-UHFFFAOYSA-N	309.394	3.824	0	50	DHAA	
COc1ccc(CO[C@H](C(=O)O)c2ccccc2)cc1Cl	395720	MHVSPIFKHORJKX-HNNXBMFYSA-N	306.745	3.691	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1	461909	UPGXWLJMIJNXFP-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
COc1ccc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc1	482458	KLTAEMXFDLAQMP-UHFFFAOYSA-N	320.344	3.888	0	50	DHAA	
Cc1nc2c(Br)cc(Br)cc2cc1O	1384434	CFQPLIFZQANEHN-UHFFFAOYSA-N	316.980	3.774	0	50	DHAA	
O=C(Cc1c(F)cccc1Cl)NCc1ccc(Cl)cc1	2800911	BENJCPIFSZMUMT-UHFFFAOYSA-N	312.171	3.991	0	50	DHAA	
COc1cc(C=O)ccc1OCCCOc1ccc(C)c(C)c1	2985868	RAOLZTIPKOVKAM-UHFFFAOYSA-N	314.381	3.972	0	50	DHAA	
O=C(O)Cc1ccc(OCc2ccccc2)c(Br)c1	3750791	GQZFEKUVFZTZHM-UHFFFAOYSA-N	321.170	3.655	0	50	DHAA	
Cn1cc(CNCc2ccc3[nH]c4c(c3c2)CCCCCC4)cn1	11873239	SOEGRYAOKCISGR-UHFFFAOYSA-N	322.456	3.850	0	50	DHAA	
CC1=CC[C@@](C[C@@H]2CCCO2)(S(=O)(=O)c2ccccc2)CC1	39247186	YYRWTVNJWGKNPB-FUHWJXTLSA-N	320.454	3.898	0	50	DHAA	
Cc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)cn1	41095691	ICTJMZSXAHWEOW-UHFFFAOYSA-N	324.833	3.968	0	50	DHAA	
CC[C@H](C)CC(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1	48267936	WNOBRGGXJHQIAG-AWEZNQCLSA-N	318.465	3.535	0	50	DHAA	
COc1ccc(-c2[nH]cnc2-c2ccccc2)cc1CN(C)C	65381240	OUYJTOBYLUUNOD-UHFFFAOYSA-N	307.397	3.814	0	50	DHAA	
CC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2F)c1	72119429	DIZSJUIHNDKGOT-UHFFFAOYSA-N	305.736	3.863	0	50	DHAA	
Fc1cccnc1CN1CCC[C@H]1c1nc(-c2ccccc2)no1	72170248	CDGLVIGTKKYUPD-INIZCTEOSA-N	324.359	3.608	0	50	DHAA	
CC(C)n1ccnc1-c1cc(O)cc(CC[C@@H]2CCCCN2)c1	72171434	ABDDMIPHCWBUNY-KRWDZBQOSA-N	313.445	3.911	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2noc(-c3ccco3)n2)c(C)s1	77320767	IVMNMXOHTUEPKU-VIFPVBQESA-N	318.402	3.596	0	50	DHAA	
c1ccc(-c2csc(CN3CC(c4cccnc4)C3)n2)cc1	97394361	FWZKTEVASINMTI-UHFFFAOYSA-N	307.422	3.805	0	50	DHAA	
COc1cc2c(cc1CN1CCC[C@@H]1c1cc(C)on1)CCC2	97757935	OTLYUBGFCIKYRZ-GOSISDBHSA-N	312.413	3.817	0	50	DHAA	
CC(=O)c1ccccc1NC(=O)c1nc(C(C)C)ncc1Cl	120579686	FEZSTWNIGMDJDP-UHFFFAOYSA-N	317.776	3.708	0	50	DHAA	
Cc1cc(SC2CCCCC2)ccc1NCC1(CO)COC1	123881937	IYLUYAGJXTVYGK-UHFFFAOYSA-N	321.486	3.841	0	50	DHAA	
CC(C)(C)[C@H]1OCCC[C@H]1CNC(=O)N1CCCCCCC1	170631258	BADKWNOWVKMTST-HOTGVXAUSA-N	310.482	3.803	0	50	DHAA	
Cc1csc2c(Oc3ccc4ccc(=O)oc4c3)ncnc12	189966444	JIHZZTAQGUCTPR-UHFFFAOYSA-N	310.334	3.898	0	50	DHAA	
CC(C)c1ccccc1S(=O)(=O)N(C)[C@@H](C)c1ccccn1	190576407	ONVQBIFRJZYDJA-AWEZNQCLSA-N	318.442	3.587	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)C(=O)c1ccccc1C(F)(F)F	216423040	AHHYCYDKNYAEDW-LBPRGKRZSA-N	315.335	3.737	0	50	DHAA	
CC(C)C[C@@H]1CN(Cc2ccc3ccccc3n2)CC[C@]1(C)O	248272268	QOXYVCCXLSZUPI-XLIONFOSSA-N	312.457	3.854	0	50	DHAA	
Cn1cc(CCC(=O)N(c2ccsc2)C2CCCCC2)cn1	253428830	FHSPNVCSUAFKBV-UHFFFAOYSA-N	317.458	3.780	0	50	DHAA	
Fc1c(S)cc(Br)c(F)c1Br	263625392	ZMIARGJREZIHLW-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CC(C)[C@H]1N(C(=O)c2cccc(Cn3ccnc3)c2)CC12CCC2	292241490	DQDLSAIKYZOYGE-GOSISDBHSA-N	323.440	3.582	0	50	DHAA	
Cc1cc(CN2CCc3ccc(F)cc3[C@H](C)C2)oc1C(=O)O	652511338	UPBXYIRYEJOYKW-GFCCVEGCSA-N	317.360	3.587	0	50	DHAA	
COc1ccc(CN(CC2CCC2)C[C@@H]2CCCO2)cc1F	824721360	JMFICAKFUVMSHV-INIZCTEOSA-N	307.409	3.615	0	50	DHAA	
Cc1noc(NC(=O)C(C)(C)n2cccc2)c1-c1ccccc1	1529186961	NIAJFKOFDKKQFA-UHFFFAOYSA-N	309.369	3.825	0	50	DHAA	
O=C(C[C@H]1CCCO1)Nc1cccc([C@H](F)C(F)(F)F)c1	1615586509	OCWMFERMQYWRNF-YPMHNXCESA-N	305.271	3.767	0	50	DHAA	
Cc1cccc(Oc2ccccc2CNC(=O)/C=C/CN(C)C)c1	1875376084	YRZYJOGAZMJEDT-KPKJPENVSA-N	324.424	3.521	0	50	DHAA	
C[C@@]1(CO)CCCN([C@H]2CCc3c(Br)cccc32)C1	2325704207	TWJHOKQSAAXUQE-JKSUJKDBSA-N	324.262	3.531	0	50	DHAA	
C[C@H](c1ccc(F)nc1)N1CCC(n2ncc3ccccc32)CC1	2325771951	FFQNLRYRGHVCEC-CQSZACIVSA-N	324.403	3.969	0	50	DHAA	
O=C(Nc1ccccn1)C1c2ccccc2Oc2ccccc21	263733	FAQVVLJYPHZSEG-UHFFFAOYSA-N	302.333	3.958	0	50	DHAA	
COc1ccccc1NC(=O)[C@@H](C)SCc1ccccc1	460206	DYJDAMDMEGADHM-CYBMUJFWSA-N	301.411	3.956	0	50	DHAA	
Cc1cccc(OCCOCCN2CCCc3ccccc32)c1	2825203	OJBJVOBAIXNYAV-UHFFFAOYSA-N	311.425	3.843	0	50	DHAA	
COc1cccc(OCCOCCOc2ccc(C)cc2C)c1	2984974	HBELPFGBYZZEAT-UHFFFAOYSA-N	316.397	3.786	0	50	DHAA	
CCOc1cccc(OCCCOc2ccccc2OC)c1	2985087	FOUWJKIZFLTTQC-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
Cc1cccc(-c2nc3ccc(NC(=O)CCC(=O)O)cc3o2)c1	4520029	FNMOQHGBNSLUMP-UHFFFAOYSA-N	324.336	3.607	0	50	DHAA	
NCCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21	4909040	SQTAPPOMKRHHLQ-UHFFFAOYSA-N	304.802	3.818	0	50	DHAA	
COc1ccccc1NC(=O)CSc1ccc2ccccc2n1	5627464	NLWLOQJHFOBIQU-UHFFFAOYSA-N	324.405	3.974	0	50	DHAA	
COc1ccccc1CNC(=O)CC12CC3CC(CC(C3)C1)C2	5676424	WGPNNNOIYQQHQY-UHFFFAOYSA-N	313.441	3.918	0	50	DHAA	
CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1	6706538	YHJFEDYTGPUFPP-ZDUSSCGKSA-N	304.415	3.704	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2C[C@H](C)C[C@@H](C)C2)ccc1C(C)C	12169986	IBEOLOWEHFZXPQ-JFIYKMOQSA-N	319.489	3.836	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCC2)N1CCN(c2ccccc2)CC1	20523141	MQFUMQRLXZUKAM-UHFFFAOYSA-N	321.424	3.529	0	50	DHAA	
COc1cccc([C@H]2CCCN2C(=O)CSCC2CC2)c1	77355392	GYOAYOWTDLPZLY-MRXNPFEDSA-N	305.443	3.502	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)c1cc(Cl)ccc1F	82126412	VXENEFUAKOCKIG-ZDUSSCGKSA-N	313.800	3.900	0	50	DHAA	
O=C(C[C@@H]1CCc2ccccc21)NCc1ccc2[nH]ccc2c1	91391298	XYODVNXNSYNIEW-INIZCTEOSA-N	304.393	3.904	0	50	DHAA	
CN1CCC(OC(=O)[C@H](c2cccs2)[C@H]2C=CCCC2)CC1	96028036	TUYPAMBSJBATIZ-YOEHRIQHSA-N	319.470	3.825	0	50	DHAA	
CC[C@@H](C)C(=O)N1CCC[C@H](c2nc(-c3ccsc3)no2)C1	109475081	BSBYMLFHLHTUDR-NEPJUHHUSA-N	319.430	3.550	0	50	DHAA	
Cc1noc([C@@H](NC(=O)c2cccc3ccccc23)C(C)C)n1	112055591	APZOIAUOJWHNBR-INIZCTEOSA-N	309.369	3.658	0	50	DHAA	
C[C@H](c1ccccc1)N1CCC(NC(=O)C[C@H]2C=CCC2)CC1	116064539	KNBUJIIDSPCBBR-SJORKVTESA-N	312.457	3.685	0	50	DHAA	
Cc1nccc(NC(=O)c2cnc3ccc(F)cc3c2)c1Cl	124708945	PSXDKFJKPMYFRG-UHFFFAOYSA-N	315.735	3.983	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1ccc(-c2cnco2)cc1	133249027	HBYZMUDYULBRBU-UHFFFAOYSA-N	308.337	3.993	0	50	DHAA	
CC1=C[C@H](C)[C@@]2(CO)CO[C@@H](c3ccc(N(C)C)cc3)[C@H]1[C@H]2C	239274774	ARHZHRUTGKCDRK-WTNXQADQSA-N	315.457	3.651	0	50	DHAA	
CC1(C)C[C@H](NC(=O)[C@H]2C[C@H]2c2cccc(F)c2F)C(C)(C)O1	246052195	ALUPKYBXLPMEJV-OBJOEFQTSA-N	323.383	3.531	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCCC[C@@H]2CCCC[C@@H]21	252550618	SVJJAVSJOMGZCU-ZFWWWQNUSA-N	302.418	3.738	0	50	DHAA	
O[C@@H](c1ccccc1)C1(CNc2ccnc3ccncc23)CC1	269909319	VFZGPUXNHPBQLY-SFHVURJKSA-N	305.381	3.556	0	50	DHAA	
C[C@@H](Cc1nc2ccccc2s1)NC(=O)Cc1cccs1	299342248	UKADUEOBEPRQRM-NSHDSACASA-N	316.451	3.648	0	50	DHAA	
Cc1ccc([C@@]2(C(=O)NCCSC(C)C)CC2(C)C)cc1	299760870	XYBURFYCHQOQNX-GOSISDBHSA-N	305.487	3.921	0	50	DHAA	
Cc1nc2c(C(=O)NCCSC3CCCCC3)cccc2[nH]1	299799120	VFOLTMYMVBQGEC-UHFFFAOYSA-N	317.458	3.667	0	50	DHAA	
CCn1cncc1CN[C@@H](C)c1oc2ccc(OC)cc2c1C	417905382	BZYXIDFBBTYCOL-ZDUSSCGKSA-N	313.401	3.817	0	50	DHAA	
Cc1nn(-c2cccc(F)c2)cc1CN[C@@H](C)c1cscn1	657600521	QOSCRYPFMMEVJC-LBPRGKRZSA-N	316.405	3.627	0	50	DHAA	
O=C(O)[C@H]1C[C@H]2C[C@H](CN(Cc3ccccc3)C2)c2ccccc21	665887159	GEDUJKKTXUQVAR-HLIPFELVSA-N	321.420	3.864	0	50	DHAA	
Fc1ccc(Cn2nc(C3CC3)nc2CCc2ccncc2)cc1	670453899	WSNCSSSTASFFCP-UHFFFAOYSA-N	322.387	3.523	0	50	DHAA	
S=C(NC[C@H]1CCCO1)Nc1cccc(-c2cccs2)c1	751027579	LJLHEKNHJNDBLU-CQSZACIVSA-N	318.467	3.881	0	50	DHAA	
c1cnc([C@@H](CC2CCCCC2)n2cc(C3CCC3)nn2)nc1	899693842	UVUIZXZQBRGWDE-QGZVFWFLSA-N	311.433	3.895	0	50	DHAA	
Cc1nc(N(C)[C@H](c2ccccn2)C2CC2)c2ccsc2n1	1529110481	NXNKIJKORLCEPQ-HNNXBMFYSA-N	310.426	3.982	0	50	DHAA	
C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cnsc1	1875333173	GHZAEMUZXUKWTB-VIFPVBQESA-N	303.412	3.586	0	50	DHAA	
Cc1sc2nc(-c3ccccn3)nc(-n3ccnc3)c2c1C	1875391620	KJINRUZGKDYTFO-UHFFFAOYSA-N	307.382	3.556	0	50	DHAA	
Cc1cc(Cl)cc2c1oc(=O)n2CC1([C@H]2CCCO2)CC1	1875396727	SQITWWWRTQHQPQ-CYBMUJFWSA-N	307.777	3.516	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)c1ccc(-c2ccccc2)cc1	143023	ZHLHOYCEJNEVGW-UHFFFAOYSA-N	316.360	3.705	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	380174	ZTDNJZBUTWTQEW-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2	433796	XBPXIEXIFAAHEV-UHFFFAOYSA-N	304.733	3.755	0	50	DHAA	
CCCc1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)cc1	568121	BHCBMINIBNBATN-APWZRJJASA-N	313.441	3.730	0	50	DHAA	
O=C(Nc1ccccc1C(=O)c1ccccn1)c1ccccc1	1754925	FPOAXSRJSZTTDO-UHFFFAOYSA-N	302.333	3.565	0	50	DHAA	
CCCCOCCCNC(=O)Nc1ccc(F)c(Cl)c1	2172480	LHRKEYROORJAHS-UHFFFAOYSA-N	302.777	3.807	0	50	DHAA	
COC(=O)Nc1ccc(N(C(=O)OC)c2ccccc2)cc1	2786350	PQHIWNJGNRPELM-UHFFFAOYSA-N	300.314	3.769	0	50	DHAA	
C/C=C/c1ccc(OCCOc2cccc(C=O)c2)c(OC)c1	2984967	OQBOPHFLMVXIGQ-HWKANZROSA-N	312.365	3.999	0	50	DHAA	
O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1	4542210	NZEXVVJBKKHMER-UHFFFAOYSA-N	309.152	3.955	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1ccc(F)cc1Cl	6742094	SSYURFYBLKIYQQ-UHFFFAOYSA-N	313.737	3.580	0	50	DHAA	
O=C1CC[C@@H](NC2CCCCC2)CCN1CC1CCCCC1	12039840	UIPFNQKHECPKOW-GOSISDBHSA-N	306.494	3.870	0	50	DHAA	
CCc1sc(C(=O)N2CCCCC2)cc1Br	13328048	KNQGGWZAWNFEGQ-UHFFFAOYSA-N	302.237	3.699	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1CC[C@@H](C)[C@@H](C)C1	16490152	HNRNLAPQQPTQNZ-CVEARBPZSA-N	321.461	3.841	0	50	DHAA	
O=C1CCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)no1	20543327	KGPIDIFEHMBLNC-UHFFFAOYSA-N	319.364	3.526	0	50	DHAA	
CC(C)C/C=C(/CN1CCC(c2cc(=O)[nH]cn2)CC1)C(C)C	23128928	HEQPZVFANZEFEB-FMQZQXMHSA-N	317.477	3.578	0	50	DHAA	
CCN(Cc1ccccc1)C1CCN(Cc2ccncc2)CC1	54992041	JVFDCNJUXOODEA-UHFFFAOYSA-N	309.457	3.568	0	50	DHAA	
Cc1ccc(CN2CCN(c3nccc4occc34)CC2)c(C)c1	65534372	UDISKDVKKNWTCC-UHFFFAOYSA-N	321.424	3.767	0	50	DHAA	
COC(C)(C)Cn1ccnc1-c1cccc([C@H](C)N(C)C)c1	71746749	PXZNOMIOLHAABJ-AWEZNQCLSA-N	301.434	3.598	0	50	DHAA	
CCN(C/C=C/c1ccccc1)C(=O)c1cccc2ccnn12	72166734	GWAZIBWRISDLQU-JXMROGBWSA-N	305.381	3.510	0	50	DHAA	
CC[C@H](O)c1ccc(-c2ccccc2CN2CCOCC2)cc1	96154046	VFLBTANPPMYSJT-FQEVSTJZSA-N	311.425	3.629	0	50	DHAA	
COCc1ccc(C(=O)NC[C@H](C)c2ccc(Cl)cc2)o1	97745226	BDBQKSWLJLYYHY-NSHDSACASA-N	307.777	3.613	0	50	DHAA	
Cc1cnccc1N1CCC[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1	170613125	QYGPUZUDGLUWFG-CABCVRRESA-N	319.449	3.520	0	50	DHAA	
CN(CCC[C@H]1CCCO1)Cc1ccccc1OC(F)(F)F	215262694	BFLFUHAWWCSMBS-AWEZNQCLSA-N	317.351	3.976	0	50	DHAA	
O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc2ccccc2c1	239306025	GIDIEUDYRSCPEQ-XJNFMUPTSA-N	309.365	3.525	0	50	DHAA	
Cc1cnccc1CN1CCO[C@@H](c2ccc(Cl)cc2)C1	244708243	KQABFEWITRCMLE-QGZVFWFLSA-N	302.805	3.617	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)[C@@H](CC(C)C)n2cccc2)cc1	253413587	VEDDOYBCTGWBBJ-QGZVFWFLSA-N	313.401	3.672	0	50	DHAA	
C[C@]1(CO)[C@@H]2[C@H]3[C@@H]4[C@H]1[C@@H]1CC[C@@H]5[C@@H]1[C@H]4[C@@]1(C)[C@H]3[C@@H]3[C@H]2CC[C@H]3[C@H]51	257356775	KFEAQKLKAFNUSY-BOENJVGNSA-N	310.481	3.671	0	50	DHAA	
CC(C)Nc1ncccc1C(=O)N1Cc2cccc(Cl)c2C1	360344078	RWBIDYJNGDOZJF-UHFFFAOYSA-N	315.804	3.711	0	50	DHAA	
O=C(c1csc(C(F)(F)F)n1)N1CC2(CCC2)[C@@H]1C1CC1	365721146	SXCICJKUEOMSIU-JTQLQIEISA-N	316.348	3.567	0	50	DHAA	
C[Si](C)(C)CCCNC(=O)Nc1ccc(F)c(F)c1F	408518913	JSXLINHXLMPVSE-UHFFFAOYSA-N	304.388	3.954	0	50	DHAA	
CCOC[C@H]1CCN(C(=O)c2[nH]c3c(Cl)cccc3c2C)C1	408521126	JHBFNONTCFYJHA-LBPRGKRZSA-N	320.820	3.628	0	50	DHAA	
O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H]1C(F)(F)F	637567741	KZXGUXBDJZTWFI-SNVBAGLBSA-N	311.225	3.872	0	50	DHAA	
CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)s1	822512866	OBGNCGGZILKBKC-VIFPVBQESA-N	301.367	3.526	0	50	DHAA	
CCCCC(=O)Nc1ccc(NC(=O)c2ccoc2)cc1C	822816019	ZZQGTBUCOMRYMB-UHFFFAOYSA-N	300.358	3.969	0	50	DHAA	
C[C@@H](NC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C1=CCCCC1	827801529	QLWNCIQCIIGCIO-RIWOBZSASA-N	317.473	3.713	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C3CC3)cn2)on1	933974891	AHIGWDMNMLVPOV-CQSZACIVSA-N	312.373	3.624	0	50	DHAA	
CCSc1ccccc1NC(=O)CCC1CCN(C)CC1	952992329	ZUTRTWSBATZVKC-UHFFFAOYSA-N	306.475	3.859	0	50	DHAA	
CCc1cnc(C)nc1N[C@H](C)c1ccc2c(c1)OCCCO2	1529190941	PYHVQCJBURENRJ-GFCCVEGCSA-N	313.401	3.682	0	50	DHAA	
C[C@@H](c1ccc(-c2cnc3cnccn23)cc1)N1CCCCC1	2100478184	XZSJCUCWWVQEOU-HNNXBMFYSA-N	306.413	3.943	0	50	DHAA	
N[C@H]1CN(Cc2ccc(-c3ccncc3)cc2)Cc2ccccc21	2325858365	KSTLBMFKLFZNHE-NRFANRHFSA-N	315.420	3.764	0	50	DHAA	
CC1=CC2(CCN(C(=O)c3c[nH]c4ccccc34)CC2)OCC1	2356142030	AMCSHFCNZYATPF-UHFFFAOYSA-N	310.397	3.509	0	50	DHAA	
O=c1[nH]c2ccc(NCc3ccc(Cl)cc3Cl)cc2[nH]1	194864	LADILXUPFJQLQI-UHFFFAOYSA-N	308.168	3.775	0	50	DHAA	
O=C(CCC1CCCC1)N1CCC(N2CCCCCC2)CC1	316760	OCWGMMHIXYKZAV-UHFFFAOYSA-N	306.494	3.824	0	50	DHAA	
COc1ccc(C)cc1NC(=O)CSc1ccc(F)cc1	395805	IXVHQEGKMPTKFK-UHFFFAOYSA-N	305.374	3.874	0	50	DHAA	
O=c1c2c3c(sc2[nH]c(=S)n1-c1ccccc1)CCCC3	444739	VVTUPMPBYOGHJF-UHFFFAOYSA-N	314.435	3.989	0	50	DHAA	
COc1cccc(S(=O)(=O)Nc2ccc(C(C)(C)C)cc2)c1	466715	FOMXWNAHEUHOAK-UHFFFAOYSA-N	319.426	3.794	0	50	DHAA	
C[C@H]1CN(C(=S)Nc2ccccc2C(F)(F)F)C[C@H](C)O1	611363	PDAMPHVPUCYNNK-UWVGGRQHSA-N	318.364	3.511	0	50	DHAA	
CCC(=O)N1N=C(c2ccc(C)o2)C[C@@H]1c1ccc(OC)cc1	613553	OCOBVEAQRJVGJS-MRXNPFEDSA-N	312.369	3.684	0	50	DHAA	
Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)CCC3	2214355	OBUKIFYYFNJOQX-UHFFFAOYSA-N	311.772	3.877	0	50	DHAA	
C[C@]1(O)c2ccccc2[C@@](C)(O)c2c1cc(F)c1ccccc21	5722537	OHEXXFFZSKYYCE-VQTJNVASSA-N	308.352	3.804	0	50	DHAA	
CC(C)(C)C(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)CC1	12381261	VYRMZDYMWMERIO-UHFFFAOYSA-N	322.836	3.563	0	50	DHAA	
COc1ccc(NC(=O)N2CCC[C@@H]2c2ccco2)c(OC)c1	15837984	KZUOANCVYBHVMV-CQSZACIVSA-N	316.357	3.666	0	50	DHAA	
Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)cc1C	18023538	XCDCMVVTDMYURR-UHFFFAOYSA-N	324.405	3.515	0	50	DHAA	
COc1cccc([C@@H]2CC(O)=Nc3c2cnn3C(C)C)c1OC	71279547	OFCLWJCOHXEMRF-LBPRGKRZSA-N	315.373	3.605	0	50	DHAA	
O=C(c1ncoc1-c1ccccc1)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71763279	YRPZCUMVNORYSY-KZNFOHLHSA-N	322.408	3.850	0	50	DHAA	
Cc1cc(Cl)ccc1-c1cc(NCCO)nc2[nH]ccc12	72147099	LKMUDOFHZOJXKZ-UHFFFAOYSA-N	301.777	3.596	0	50	DHAA	
Cc1cc(Nc2ccc(OCc3ccccc3)cc2)nc(N)n1	72438008	QFGVCIUGYKRSSY-UHFFFAOYSA-N	306.369	3.690	0	50	DHAA	
Cc1nc(C)c(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)s1	91410272	MHLUQJZPIUICAM-GOSISDBHSA-N	314.454	3.954	0	50	DHAA	
CC(C)Cc1cc(CNC(=O)C[C@H]2CCc3ccccc32)no1	92046683	OKGFZIYOOHHFFT-OAHLLOKOSA-N	312.413	3.609	0	50	DHAA	
COC[C@H](N[C@@H](C)Cc1ccc(O)cc1)c1ccc(Cl)cc1	194026983	VWJLBRQBBVBKAI-UGSOOPFHSA-N	319.832	3.954	0	50	DHAA	
Cc1ccc(-n2cccn2)c(CN(C)CCC[C@@H]2CCCO2)c1	215568405	PFKUFACNMCZHOD-GOSISDBHSA-N	313.445	3.572	0	50	DHAA	
O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2cc[nH]c2c1	315618156	WGKMYXKJAHHXPK-UHFFFAOYSA-N	314.728	3.772	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)cc(O)n1	347618099	WJKBOYMRVALNBK-GOSISDBHSA-N	324.424	3.723	0	50	DHAA	
c1coc(-c2cc(-c3nc([C@@H]4CCc5ccccc54)no3)n[nH]2)c1	356555667	WRWDHIRXEZXCHT-CYBMUJFWSA-N	318.336	3.798	0	50	DHAA	
C[C@H](c1cccc(-c2cc(CO)ncc2F)c1)N1CCCC1	426432066	VICAEQSWADATIN-CYBMUJFWSA-N	300.377	3.537	0	50	DHAA	
CC[C@H](OCCSCc1ccn(C)c(=O)c1)c1ccccc1	593189036	UTSRIEYJIXMOMJ-KRWDZBQOSA-N	317.454	3.786	0	50	DHAA	
Cc1nc(-c2ccc(/C=C3\C(=O)Nc4ccc(F)cc43)cc2)no1	602993647	MQRFUUKJOVTWAG-NVNXTCNLSA-N	321.311	3.677	0	50	DHAA	
CCc1ccc([C@@H]2CCCN2C(=O)c2n[nH]c3ccccc23)o1	605133835	BMFQIBQQYQOKKL-HNNXBMFYSA-N	309.369	3.696	0	50	DHAA	
CCCn1c(C)nc2cc(NC(=O)c3ncccc3C)ccc21	823026479	HXQXRMMSLNCUNG-UHFFFAOYSA-N	308.385	3.710	0	50	DHAA	
Cc1nc(CNc2nc(C(F)F)nc3ccc(F)cc23)[nH]c1C	1354266800	SYAYFXWNRROOAT-UHFFFAOYSA-N	321.306	3.659	0	50	DHAA	
CC[C@@]12C[C@H]1CN(C(=O)c1ccc(N3CCCC3)c(Cl)c1)C2	1772806699	IWCJOTDVERQUSZ-KSSFIOAISA-N	318.848	3.812	0	50	DHAA	
CCOc1ccc(-c2nn3c(CSCC)nnc3s2)cc1	1775972353	YKUDJDGDRKUIKN-UHFFFAOYSA-N	320.443	3.505	0	50	DHAA	
O=C(Nc1nccc(C2CC2)n1)N1CCC[C@H]1c1cccs1	1775989682	FRWXMEQETXRLIE-ZDUSSCGKSA-N	314.414	3.785	0	50	DHAA	
COC1(c2noc(C(C)(C)c3cccc(O)c3)n2)CCCC1	1775998693	HVAJSUIHCUGUFH-UHFFFAOYSA-N	302.374	3.517	0	50	DHAA	
CCc1nc(NC(=O)[C@@H]2CCCc3scnc32)sc1C	1875281726	SICIYADYCVAGTR-SECBINFHSA-N	307.444	3.529	0	50	DHAA	
CCc1ccc2c(-c3cccc(Cl)c3)nc(=O)n(CC)c2n1	7274	MNHXYNNKDDXKNP-UHFFFAOYSA-N	313.788	3.694	0	50	DHAA	in-vitro
CCOc1ccccc1/C=C1\N=C(c2ccccc2F)OC1=O	301769	JNFLOIFFVXOPLH-PTNGSMBKSA-N	311.312	3.569	0	50	DHAA	
COc1cc2c(cc1NC(=O)c1ccccc1OC)CCCC2	304146	ZZPUJYZLZMSXLI-UHFFFAOYSA-N	311.381	3.835	0	50	DHAA	
Cc1ccc(NC(=O)COc2ccc(Br)cc2)cc1	444602	YTGNUQLLSNGVPD-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccco1	464770	SKLSMOLPCPHRKI-LLVKDONJSA-N	302.399	3.920	0	50	DHAA	
COc1cc(NC(=O)c2cccs2)ccc1NC(=O)C(C)C	566810	AZBUHKMESWHDBT-UHFFFAOYSA-N	318.398	3.604	0	50	DHAA	
Cc1cc2c(=O)n(C)c(SCc3ccccc3)nc2s1	1061160	SARUKUCDCVXTHI-UHFFFAOYSA-N	302.424	3.596	0	50	DHAA	
COc1cc(OC)c(-c2nc3ccccc3s2)c(OC)c1	8106532	LEKYVIOTOFXSSF-UHFFFAOYSA-N	301.367	3.989	0	50	DHAA	
CCN(C(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1	12404117	LSOOCZUTQBCYRM-UHFFFAOYSA-N	308.381	3.702	0	50	DHAA	
CCN(CC)c1ncccc1CNCc1cn(C)c2ccccc12	12449418	DZWPFRAOJARDJW-UHFFFAOYSA-N	322.456	3.709	0	50	DHAA	
CCCN1CCC(CCOc2ccccc2)(C(=O)OCC)CC1	12702369	IAXUNJPHLRDYSD-UHFFFAOYSA-N	319.445	3.511	0	50	DHAA	
O=C(NCc1ccccc1Br)c1ccccc1F	13327404	SXYKONFIJGRWND-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	
O=C(c1ccncc1)N1CCC[C@@H](CCc2ccccc2F)C1	15067816	LASDCBWVMGUAFL-HNNXBMFYSA-N	312.388	3.706	0	50	DHAA	
CN(C)CCN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	19606546	ASCMQKXLTWCRQZ-UHFFFAOYSA-N	320.521	3.981	0	50	DHAA	
Oc1ccccc1-c1nnc(-c2ccc(Br)cc2)o1	30823868	YQRNZLAWINEMKI-UHFFFAOYSA-N	317.142	3.872	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@@H](CCc2c(F)cccc2F)C1	71779856	GOWCWHBXDHQWGE-ZDUSSCGKSA-N	318.367	3.778	0	50	DHAA	
CC(C)C[C@H](O)C1CCN(Cc2ccc3[nH]ccc3c2)CC1	77525332	UOIXASJWMBDLEN-IBGZPJMESA-N	300.446	3.787	0	50	DHAA	
CN(Cc1ccccc1Br)C(=O)OC(C)(C)C	82608758	MDLGVFLVTMLPLA-UHFFFAOYSA-N	300.196	3.816	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	101897563	FARHPXZIPDYPBO-YXWQFLTLSA-N	321.848	3.968	0	50	DHAA	
Cc1noc(-c2ccccc2)c1NC(=O)N[C@H](C)c1cccnc1	126674900	SQTRLRQXUVYNDV-GFCCVEGCSA-N	322.368	3.928	0	50	DHAA	
CCN(CC1CC1)C(=O)[C@@H](OC1CCCC1)c1ccccc1	170625850	QIYXLKZCNMJDMD-SFHVURJKSA-N	301.430	3.945	0	50	DHAA	
O=C(Cc1ccccc1)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1	171176933	PFYCDCLRKGNLIL-UHFFFAOYSA-N	318.380	3.530	0	50	DHAA	
C[C@H](CN(C)C(=O)N[C@H]1CCC[C@@H](C2CC2)C1)c1nccs1	222281431	SBHQWNFSTZFLJP-YUELXQCFSA-N	321.490	3.857	0	50	DHAA	
CCCC[C@H](NCc1cc(C)nc(N(C)C)n1)c1ccccc1	239869312	CYEWJOJNFVJUDA-SFHVURJKSA-N	312.461	3.872	0	50	DHAA	
C[C@@H](N[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccccn1	240897261	IRPLYMXOSLDCKE-AFYVEPGGSA-N	321.468	3.928	0	50	DHAA	
NC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@@H]1c1cccc2ccccc12	246522641	RKIUBSVVHJSBES-OBZTUIKSSA-N	322.452	3.577	0	50	DHAA	
c1ccc(C2CC(N[C@H]3CCCO[C@@H]3c3ccncc3)C2)cc1	275423586	DTMCLSPNOYHBKC-GHBBCFCZSA-N	308.425	3.838	0	50	DHAA	
C/C(=C\c1ccccc1)CNC[C@@H]1CCN(C)[C@H]1c1cccnc1	328641133	QJKXUCHZRXWABQ-JOSDIDQDSA-N	321.468	3.768	0	50	DHAA	
CC[C@@H](N[C@@H](CO)Cc1ccc(F)cc1)c1ccc(F)cc1	358240004	PYNSICGQFJUPBL-QZTJIDSGSA-N	305.368	3.609	0	50	DHAA	
Cc1cc([C@@H]2CCCN2c2cnc3cc(F)c(F)cc3n2)no1	364289147	VLSNFPCKKCMRSN-HNNXBMFYSA-N	316.311	3.546	0	50	DHAA	
CCc1ccsc1C(=O)N1CC[C@H](C(=O)O)c2ccccc21	388922286	VQUWQTDTOQYIMT-ZDUSSCGKSA-N	315.394	3.529	0	50	DHAA	
CCOCCCNC(=O)c1cccc(-c2ccc(C)nc2C)c1	426624942	YLHSJDJXZHCMAK-UHFFFAOYSA-N	312.413	3.522	0	50	DHAA	
CC(=O)[C@@H](Cc1ccc(Cl)cc1F)Sc1nncs1	436137014	XMDHPRSDMJGTSY-LLVKDONJSA-N	316.810	3.623	0	50	DHAA	
Clc1ccc(-c2noc(CN[C@@H]3CCC[C@@H]4C[C@H]43)n2)cc1	646093946	NUZHPPVIZPLNDT-MRVWCRGKSA-N	303.793	3.668	0	50	DHAA	
C[C@H](N[C@@H](CO)c1cccc(F)c1)c1ccc(C(F)F)nc1	657918967	WEQSHSWFDMLZOQ-BONVTDFDSA-N	310.319	3.543	0	50	DHAA	
C[C@@H](NC(=O)N1CCCC2(CCCC2)CC1)c1ccnc(O)c1	664961998	NGJFCUPEYKPXEM-CQSZACIVSA-N	317.433	3.604	0	50	DHAA	
CC[C@@H](NC(=O)c1onc2c1CCCC2)c1nc(C)c(C)s1	822668901	TZGRGONSARNMNB-GFCCVEGCSA-N	319.430	3.508	0	50	DHAA	
O=C(Nc1cccc(Oc2ccccc2)n1)[C@H]1CC12CCOCC2	889470006	PTLGIESCQDMUEG-OAHLLOKOSA-N	324.380	3.629	0	50	DHAA	
CCCC[C@H](CC)CN1CC[C@@H](c2ncc(C(=O)O)s2)C1	903927839	NFNACYNSNYXZSH-QWHCGFSZSA-N	310.463	3.847	0	50	DHAA	
O=C(Nc1cccc(C2CC2)n1)N[C@H](c1ccccn1)C1CC1	931552868	VFDZGYZHUOJJIP-KRWDZBQOSA-N	308.385	3.627	0	50	DHAA	
CC[C@@H](CCc1ccccc1)NC(=O)c1ccc(C2CC2)nc1O	1147414852	ZBMIASWQYORHOD-INIZCTEOSA-N	324.424	3.806	0	50	DHAA	
O=C(CCC(F)(F)F)N1CCCC[C@@H]1Cc1ccc(O)cc1	1472325907	LGFAAMQVZASGJL-CYBMUJFWSA-N	315.335	3.658	0	50	DHAA	
CN(Cc1cc(C2CCCCC2)no1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529167607	KNFAAHXUVHJMLU-WNKDZCFJSA-N	318.461	3.704	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@@H]2C[N@]2C2CCC2)cc1	1875384827	JBMZWNLALMAGRE-GHTZIAJQSA-N	309.409	3.881	0	50	DHAA	
COC(=O)c1c(NC(=O)C=C(C)C)sc2c1CC[C@@H](C)C2	145647	JPTHALIZJHFHKB-SNVBAGLBSA-N	307.415	3.564	0	50	DHAA	
COc1ccccc1OCCCC(=O)N[C@H](C)c1ccccc1	1892993	IDSIHGWHMSVIER-OAHLLOKOSA-N	313.397	3.732	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1	4843297	KRHDETUIZMBRKC-UHFFFAOYSA-N	312.369	3.685	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)CCSc2ccccc2)c1	4858410	VDIWPFMYMQDXPW-UHFFFAOYSA-N	314.410	3.766	0	50	DHAA	
CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42	5140073	ZFCQLDAGNBFMJQ-QUCCMNQESA-N	322.408	3.670	0	50	DHAA	in-vitro
COc1ccc(Cl)cc1-n1c(S)nnc1-c1cccs1	5529821	PHQRGHSZQLYUFZ-UHFFFAOYSA-N	323.830	3.947	0	50	DHAA	
Cc1cccc2cc(CNC[C@@H](C)O)c(-c3cccs3)nc12	12331170	OHRODMRJFYOWFR-CYBMUJFWSA-N	312.438	3.742	0	50	DHAA	
Cc1cccc(OCCCn2c(CCCO)nc3ccccc32)c1	12438439	BXSCUDIHBCXQBB-UHFFFAOYSA-N	324.424	3.739	0	50	DHAA	
Cc1cc(Br)ccc1OCCCCn1ccnc1	16193244	GYTHDPFSGYAKNA-UHFFFAOYSA-N	309.207	3.813	0	50	DHAA	
O=C(O)c1ccc(Nc2ccc(-c3cccc(F)c3)nn2)cc1	32920038	XEMMIWLDOUMUMQ-UHFFFAOYSA-N	309.300	3.725	0	50	DHAA	
Fc1cc(Cl)c(F)c(I)c1Cl	67800173	QOMOAVNTDDZUEM-UHFFFAOYSA-N	308.880	3.876	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3)C2)on1	71771749	XZIYBYBAEXWBNW-OAHLLOKOSA-N	316.376	3.607	0	50	DHAA	
C[C@@H](c1nc(C2CC2)no1)N1CCc2c([nH]c3ccccc23)C1	126490316	FTWFZBQGYNQGCF-NSHDSACASA-N	308.385	3.548	0	50	DHAA	
Cc1ccccc1[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)CCO1	135791587	LPCWBTWTFCGEFE-INIZCTEOSA-N	323.383	3.720	0	50	DHAA	
c1ccc(Cn2ccnc2CN2CCC[C@@H]2c2ccco2)cc1	172026404	CRZUAXGNVOMMGI-QGZVFWFLSA-N	307.397	3.862	0	50	DHAA	
Cc1n[nH]c2ncc(NCc3csc(C(C)(C)C)n3)cc12	189345081	QUEKUJZIJCLYBW-UHFFFAOYSA-N	301.419	3.632	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)Cc1noc2c1CCCC2	215951058	RUUNOZCRYLCHDB-UHFFFAOYSA-N	323.396	3.840	0	50	DHAA	
C[C@@H](c1ccon1)N(C)Cc1cnc(C2CCCCC2)nc1	215984160	RLNAMWAIJXFFQJ-ZDUSSCGKSA-N	300.406	3.705	0	50	DHAA	
O=C(Cc1ccccn1)NC[C@H](c1ccccc1)C1CCCC1	222625365	RNLOETSJZFYGLD-LJQANCHMSA-N	308.425	3.714	0	50	DHAA	
C[C@]1(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CC1(F)F	263281390	XJWSTLBTTDQKQR-CYBMUJFWSA-N	311.309	3.583	0	50	DHAA	
CCc1n[nH]c(=O)c(-c2nc(C3CCCC3)cs2)c1CC	268718836	HHOLEINDXNKGMX-UHFFFAOYSA-N	303.431	3.676	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)c1ccc2c(ccn2CC)c1	299781983	UJENMJMOGWDNAZ-KRWDZBQOSA-N	314.429	3.692	0	50	DHAA	
c1ccc([C@@H]2CN(Cc3ccnc4ccccc34)CCO2)cc1	534333363	JHDSGSPBPZFQNP-FQEVSTJZSA-N	304.393	3.808	0	50	DHAA	
CCn1c(NC(=O)c2ccccc2C2CCC2)nc2cccnc21	820448216	RGSJDJPFEJTQTK-UHFFFAOYSA-N	320.396	3.971	0	50	DHAA	
Cc1cc(NC[C@@H](O)c2cccc3ccccc23)nc(C2CC2)n1	853807397	WATBZDZFPBEHNS-GOSISDBHSA-N	319.408	3.961	0	50	DHAA	
Cc1ccc(F)c(CN[C@@H](Cn2ccnc2)C(C)(C)C)c1F	952869895	ONASXXYGQRNSRW-HNNXBMFYSA-N	307.388	3.674	0	50	DHAA	
Cc1cc2c(cc1C)N(C(=O)Cc1nc(C3CC3)cs1)CC2	1140430239	OFVCWTMFYVXDOH-UHFFFAOYSA-N	312.438	3.769	0	50	DHAA	
C=CC(=O)NCC1(c2cc(C(F)(F)F)ccc2Cl)CC1	1336680354	CRSFETWAOWWMJP-UHFFFAOYSA-N	303.711	3.693	0	50	DHAA	
Clc1ccc(CN2CCC[C@]3(CCc4c[nH]nc43)C2)s1	1800413063	AJRXXUIDYFJQSP-HNNXBMFYSA-N	307.850	3.605	0	50	DHAA	
COc1cc(S(=O)(=O)Nc2cccc(C)c2C)c(C)cc1C	1875319130	QHAMNFIVCIOCDB-UHFFFAOYSA-N	319.426	3.730	0	50	DHAA	
CCc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1	1875356240	LVPMIKWSJNCYHM-UHFFFAOYSA-N	313.781	3.842	0	50	DHAA	
CSc1ccc([C@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)cc1	2325863469	KYGDRKUCHYFMJP-KCQAQPDRSA-N	303.475	3.529	0	50	DHAA	
CN1CCN(C(=O)Nc2ccc(C3CCCCC3)cc2)CC1	2325871446	LTNLQDDUHKWELD-UHFFFAOYSA-N	301.434	3.514	0	50	DHAA	
COc1ccc2c(c1)CCC[C@H]2NC(=O)c1ccc2ccccn12	2356138145	FVHDZOVHKMTGAO-GOSISDBHSA-N	320.392	3.755	0	50	DHAA	
CCSc1nc2ccccc2c(=O)n1-c1ccccc1OC	102287	QUQGJTUQBVYASL-UHFFFAOYSA-N	312.394	3.506	0	50	DHAA	
COc1ccccc1CNCc1ccc(Br)cc1	172176	CFNOXXUSRSBZFY-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
COc1ccccc1OCc1nc(-c2ccc(Cl)cc2)no1	509789	IHWOOZSANOVQIU-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
Cc1ccc(C)c(-n2c(S)nnc2CCc2ccccc2)c1	6400535	VGCYDHGVAGLRHF-UHFFFAOYSA-N	309.438	3.958	0	50	DHAA	
NC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2Cl)cc1	6725447	SZNYUJWUMGHYAA-UHFFFAOYSA-N	324.167	3.736	0	50	DHAA	
O=C(CN1CCC(Cc2ccccc2)CC1)Nc1ccccc1	6731381	FNPGPPKOMSXJIK-UHFFFAOYSA-N	308.425	3.580	0	50	DHAA	
Cc1cccc(NC(=S)NCCc2ccc(F)cc2)c1C	13518963	NTNPMFLRHBRBGW-UHFFFAOYSA-N	302.418	3.972	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](CCc3ccccc3C)C2)no1	14969879	MRVCVLGZZDERPC-INIZCTEOSA-N	312.413	3.776	0	50	DHAA	
Cc1nn(-c2ccc(NC(=O)c3ccco3)cc2)c(C)c1Cl	16527267	APBLMGDNJMLUHE-UHFFFAOYSA-N	315.760	3.988	0	50	DHAA	
O=C(Cn1ncc2ccccc21)N1CCC[C@H]1c1ccc(F)cc1	77391138	ZVSDKMUONZTGNW-KRWDZBQOSA-N	323.371	3.539	0	50	DHAA	
Cc1cc(C)c(NC(=O)NCCC[C@@H]2CCOC2)c(Cl)c1	96139580	JHMNIEGISFMMGX-CYBMUJFWSA-N	310.825	3.895	0	50	DHAA	
O=C(N[C@@H]1CCC[C@@H]1Cc1ccccc1)[C@H]1C[C@@H]1c1cccnc1	110606629	ZJGXJLGGMVELQN-RSPOEFSDSA-N	320.436	3.713	0	50	DHAA	
CCc1ccc(-c2cc(NC(=O)COc3ccccc3)on2)cc1	111001889	IZQAXYNQJGCTKA-UHFFFAOYSA-N	322.364	3.922	0	50	DHAA	
Cc1ocnc1C(=O)NC1(c2ccc(F)cc2F)CCCCC1	122088374	AFKQGNMEWFZOEO-UHFFFAOYSA-N	320.339	3.851	0	50	DHAA	
CNc1nnc(SCc2nc(C(C)(C)C)cs2)s1	176122666	BLIHEEHRMMAREF-UHFFFAOYSA-N	300.478	3.626	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)c1c[nH]nc1-c1cc2ccccc2o1	193323980	RXLWSZGDOPAZNM-GFCCVEGCSA-N	309.369	3.838	0	50	DHAA	
Cc1ccc(CCNC(=O)c2oc(CC(C)C)nc2C)c(C)c1	252488091	IJDWPDJHJFLGKI-UHFFFAOYSA-N	314.429	3.771	0	50	DHAA	
O=c1oc(/C=C/c2ccc(O)c(Cl)c2)nc2c(F)cccc12	328600314	WTDJBLWOACBLEN-FNORWQNLSA-N	317.703	3.857	0	50	DHAA	
COc1ccc2oc(CN3CCC[C@H](CCC(=O)O)C3)cc2c1	871620530	FHIZLUKWTPWIOE-CYBMUJFWSA-N	317.385	3.518	0	50	DHAA	
CCC(=O)c1ccc(NCc2cc(C(F)(F)F)nn2C)cc1	901431076	FZVBQFBKKOFFOZ-UHFFFAOYSA-N	311.307	3.644	0	50	DHAA	
O=C1CCCc2c(cccc2-c2cncc(OC(F)F)c2)N1	906209496	VAWDFNOHHCTIDL-UHFFFAOYSA-N	304.296	3.625	0	50	DHAA	
Cc1ccc2c(c1)nc(CN[C@H](C)c1ccncc1Cl)n2C	952876359	OBHXBGNHOWOPIE-GFCCVEGCSA-N	314.820	3.781	0	50	DHAA	
Cc1ccc2c(N3CCC[C@@]4(CCC[C@H]4O)C3)ccnc2c1C	1704336861	JOZROEZJOCHWCQ-QUCCMNQESA-N	310.441	3.983	0	50	DHAA	
Cc1cc(-c2cccc3[nH]ncc23)cc(C)c1N1CCCC1=O	2325755205	RTAIMONCASUOPQ-UHFFFAOYSA-N	305.381	3.974	0	50	DHAA	
COc1c(CN2CC[C@H](c3noc(C)n3)C2)ccc2ccccc12	2325764650	ASZPPJXMNWQGLP-INIZCTEOSA-N	323.396	3.529	0	50	DHAA	
Cc1cc2cc(CN[C@H](C)c3ccc(N(C)C)nc3)ccc2[nH]1	2325803660	SZNMPOMGWGXBRE-CQSZACIVSA-N	308.429	3.788	0	50	DHAA	
O=C1OC(c2ccccc2)=NC1(c1ccccc1)c1ccccc1	45068	FDCNXEHWJNKGOX-UHFFFAOYSA-N	313.356	3.934	0	50	DHAA	
CCN1CCC(NCCc2ccc(Cl)cc2Cl)CC1	279611	HLRCQXKPKBPUIK-UHFFFAOYSA-N	301.261	3.610	0	50	DHAA	
O=S(=O)(Nc1ccccn1)c1ccc(-c2ccccc2)cc1	355391	GKULYXOAZXQMGY-UHFFFAOYSA-N	310.378	3.549	0	50	DHAA	
Cc1nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2o1	1446020	RSLLEUSCBCLNRR-UHFFFAOYSA-N	319.364	3.590	0	50	DHAA	
OCCCc1nc2ccccc2n1Cc1ccccc1Cl	1828448	QZBNKLVELUVOGP-UHFFFAOYSA-N	300.789	3.663	0	50	DHAA	
COc1ccc2ccccc2c1CNCc1ccc2c(c1)OCO2	4488522	CBFFWRRTANHSOQ-UHFFFAOYSA-N	321.376	3.867	0	50	DHAA	
O=C(CCCC(=O)Oc1ccccc1F)Nc1ccccc1	4599357	ZYCYXOFBLLGPDF-UHFFFAOYSA-N	301.317	3.540	0	50	DHAA	
CCc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1	5549430	VGWUPSXJVDFTIE-JLHYYAGUSA-N	310.422	3.775	0	50	DHAA	
c1ccc(N[C@@H]2CCCN(Cc3ccc4c(c3)CCO4)C2)cc1	11937916	PPSCQAPLSVLYQZ-LJQANCHMSA-N	308.425	3.698	0	50	DHAA	
CC(=O)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1	12123819	CNFGOPBOHJBHLO-ZDUSSCGKSA-N	307.802	3.508	0	50	DHAA	
O=C(c1cccnc1)N1CCC[C@@H](CCc2cccc(F)c2)C1	12715990	PUQXFZZOJKMQHJ-INIZCTEOSA-N	312.388	3.706	0	50	DHAA	
O=C(C1=CCCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1	12717377	RWKQWVRLSKRCDF-KRWDZBQOSA-N	302.393	3.729	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2	13135417	LMISSTYBXRTCKY-UHFFFAOYSA-N	323.270	3.729	0	50	DHAA	
Cc1ccc(-n2c(Cc3noc4ccccc34)n[nH]c2=S)cc1	13142527	YIJANNALFSXWCG-UHFFFAOYSA-N	322.393	3.970	0	50	DHAA	
CCCn1c([C@@H]2CC(=O)N(Cc3ccco3)C2)nc2ccccc21	16577248	XSAZCGREMNGRHB-CQSZACIVSA-N	323.396	3.555	0	50	DHAA	
CC(C)C(=O)Nc1ccc(Cl)c(C(=O)NC2CCCC2)c1	65364836	RRRLBZUTCOBZCJ-UHFFFAOYSA-N	308.809	3.607	0	50	DHAA	
CC(C)Cc1nc(CN2C(=O)c3cccc4cccc2c34)no1	73529716	LZKPYDVTEDKLHC-UHFFFAOYSA-N	307.353	3.582	0	50	DHAA	
O=C1CC[C@]2(CCOC2)CN1C(c1ccccc1)c1ccccc1	91412362	JWJXTDRASXJBOJ-NRFANRHFSA-N	321.420	3.805	0	50	DHAA	
C[C@H]1CN(Cc2csc(C3CC3)n2)c2ccccc2NC1=O	136450184	OOPBKRUEBAQHLF-NSHDSACASA-N	313.426	3.615	0	50	DHAA	
Cc1noc(C)c1CCCNC(=O)c1cccc(Cl)c1C	225592519	NJJRQQRWEUZMKM-UHFFFAOYSA-N	306.793	3.616	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1	239347320	MSFKJQSFWWCTGC-UMCUTINXSA-N	313.397	3.662	0	50	DHAA	
C[C@H]1C[C@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	240244191	DKSOEQSXCJWNPW-XJKSGUPXSA-N	310.397	3.960	0	50	DHAA	
c1csc(-c2cnc(CN3CCOCc4ccccc43)o2)c1	241630827	PLRRSLFIWWFYAK-UHFFFAOYSA-N	312.394	3.940	0	50	DHAA	
C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2C	246882157	CUIBYXPUUWNZBE-ZCRFILTFSA-N	321.509	3.516	0	50	DHAA	
O=C(Nc1ccc(F)cc1OC1CCCC1)C1CCC(O)CC1	252496355	PHMKWGHUPUWJFB-UHFFFAOYSA-N	321.392	3.637	0	50	DHAA	
Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1	299856631	CZCUSHJQJWKYTD-UHFFFAOYSA-N	300.365	3.850	0	50	DHAA	in-vitro
N=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H]1CC[C@@H]2CCCC[C@H]2C1	329909624	MQBNRNJMDKYUBV-PFHJDOJBSA-N	318.461	3.755	0	50	DHAA	
FC(F)(F)c1cnc(N2CCO[C@@]3(C[C@H]4CC[C@H]3C4)C2)s1	374142602	KMXGAOUNPPBUGR-KWBADKCTSA-N	318.364	3.557	0	50	DHAA	
C[C@@H]1CN(C(=O)C2CC(C)(C)C2)C[C@H](c2ccc(F)cc2)O1	375800619	CDQKQMJKKIGQBS-MLGOLLRUSA-N	305.393	3.550	0	50	DHAA	
COc1cc2nc([C@@H]3C[C@H]3c3ccccc3)nc(O)c2cc1OC	888096822	NFIKAKKKBPQOEZ-QWHCGFSZSA-N	322.364	3.624	0	50	DHAA	
O=C(NCC1CCC(F)(F)CC1)c1ccc(-c2cn[nH]c2)cc1	1346961153	IGERTFFDZIPQAS-UHFFFAOYSA-N	319.355	3.632	0	50	DHAA	
O[C@]1(c2ccccc2)CCC[C@@H]2CN(Cc3ccsc3)C[C@@H]21	1704311524	AERGUAYILHUPNT-NEWSRXKRSA-N	313.466	3.868	0	50	DHAA	
CSc1ccc2c(C)cc(N[C@H](C(=O)O)C3CC3)nc2c1	1704312496	DRVMFCMSWZYOFA-HNNXBMFYSA-N	302.399	3.540	0	50	DHAA	
Cc1cccc(NC[C@H](CC(=O)O)c2nc3ccccc3[nH]2)c1C	1772491148	SXWQFCIKBIESTH-AWEZNQCLSA-N	323.396	3.850	0	50	DHAA	
COc1ccc(CN2C(=O)C(C)(C)[C@H]2c2ccsc2)cc1	1772717271	NVJCKUXHYBPEES-OAHLLOKOSA-N	301.411	3.866	0	50	DHAA	
Cc1nnc(C[C@@H]2CC[C@H](N[C@@H](C)c3cc(C)c(C)o3)C2)o1	1775960461	MTFZIFKXPBRKBJ-GLQYFDAESA-N	303.406	3.650	0	50	DHAA	
Cc1nc(CN2CCC[C@@H]2c2nc3ccccc3s2)cn1C	1857684676	XSMSXPTVNLTHKN-OAHLLOKOSA-N	312.442	3.675	0	50	DHAA	
Cc1ncc(-c2ccc(OCc3ccc(C(=O)O)cc3)cc2)cn1	1875404969	GVOUVYRSNNVVCU-UHFFFAOYSA-N	320.348	3.729	0	50	DHAA	
Cc1cc(OCc2nc(-c3ccncc3)no2)cc(C)c1Cl	91995	XVSWJBRMACOBTP-UHFFFAOYSA-N	315.760	3.981	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2ccc(C)cc2Cl)c1	458540	RGMPFHGRROZULX-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
O=S(=O)(Cc1ccccc1Cl)N1CCCc2ccccc21	1440076	KPEYFZCSFJVXGP-UHFFFAOYSA-N	321.829	3.623	0	50	DHAA	
Cc1cccc(OCCCCn2cnc3ccccc3c2=O)c1	2863204	MOJDTZSTXKECQN-UHFFFAOYSA-N	308.381	3.564	0	50	DHAA	
CCc1ccccc1-n1c(S)nnc1CCc1ccccc1	6395283	OHJBTVKMMRSMPI-UHFFFAOYSA-N	309.438	3.904	0	50	DHAA	
O=C(CN1CCCCCC1)Nc1ccccc1C(F)(F)F	6704305	PDDYVVQTQXBTEE-UHFFFAOYSA-N	300.324	3.520	0	50	DHAA	
CCCCCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl	22204068	KQYCKQCWZBLLBP-UHFFFAOYSA-N	311.596	3.971	0	50	DHAA	
Cc1nc(N2CCC([C@H](O)CC(C)C)CC2)c2ccsc2n1	55360919	AVTQYJZMSJINPA-OAHLLOKOSA-N	319.474	3.623	0	50	DHAA	
c1csc(CC[C@@H]2CCCCN2Cc2nnc(C3CC3)o2)c1	77287719	QHOGGPYRCCJNNE-AWEZNQCLSA-N	317.458	3.996	0	50	DHAA	
Cc1ccc(-c2ccccc2-c2cn([C@@H](C)CN(C)C)nn2)o1	91643816	SCISLNTZEPQPMS-ZDUSSCGKSA-N	310.401	3.636	0	50	DHAA	
Cc1nc(Cc2ncnn2-c2ccc(C(F)(F)F)cc2)cs1	91665348	WKQWHIDGDSUWDM-UHFFFAOYSA-N	324.331	3.642	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(Br)o1)[C@@H]1C[C@H]2CC[C@H]1C2	101709189	OSTCUPUZPHLOBB-RCWTZXSCSA-N	312.207	3.597	0	50	DHAA	
Cc1ocnc1CNC(=O)c1cc(Cl)cc(C(F)(F)F)c1	133661724	KUXQUAUCUQFJHB-UHFFFAOYSA-N	318.682	3.585	0	50	DHAA	
O=C(NC[C@@H](c1ccc(F)cc1)N1CCCCC1)C1CCCC1	240203832	JTVKUNNOGFYCJV-SFHVURJKSA-N	318.436	3.659	0	50	DHAA	
CC(C)CC(=O)Nc1nnc(C2(c3ccccc3)CC2)s1	242302318	YRKNBWBOSMBGCE-UHFFFAOYSA-N	301.415	3.603	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)N1CCC[C@]2(CC=CCC2)C1	252516765	WTUXWCSSBUOUSE-AJYBTWMASA-N	318.505	3.987	0	50	DHAA	
COc1cc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC(C)C)O2)ccc1F	253490793	JZHSWVKXKOEGCV-VYDXJSESSA-N	323.408	3.605	0	50	DHAA	
O=C(NC(C1CCCC1)C1CCCC1)c1cn2c(n1)CCCC2	857452602	HMQPIKXFRIHBMW-UHFFFAOYSA-N	315.461	3.698	0	50	DHAA	
CC[C@@H](C)Oc1ccc(CNC(=O)c2csc(C)n2)cc1	952969960	BXSGPGUOYVWNCN-LLVKDONJSA-N	304.415	3.559	0	50	DHAA	
CSC(C)(C)C[C@@H](C)NCCC(=O)Nc1ccccc1C	952980237	DKWHKVMPOABJKR-CQSZACIVSA-N	308.491	3.833	0	50	DHAA	
C[C@@H](C1CC1)N(C)C(=O)N1Cc2ccccc2OC(C)(C)C1	2325841209	ILOQXDARWBINDR-ZDUSSCGKSA-N	302.418	3.510	0	50	DHAA	
O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	2325880158	XBELUJMMUMMSIF-WFZXPWILSA-N	302.462	3.547	0	50	DHAA	
O=C(CCC(=O)Oc1ccccc1F)Nc1ccc(Cl)cc1	136083	OLRPNSYPCOPGCP-UHFFFAOYSA-N	321.735	3.803	0	50	DHAA	
Cc1cc(C)c2c3c(c(=O)oc2c1)S[C@H](C(F)(F)F)C3	236318	SCHFSYRLAPIKTN-JTQLQIEISA-N	300.301	3.989	0	50	DHAA	
O=[N+]([O-])C(=C1Nc2ccccc2N1)C(Cl)=C(Cl)Cl	261991	NMWNNVAECBLGFO-UHFFFAOYSA-N	306.536	3.855	0	50	DHAA	
CCc1cc(=O)oc2cc(OC(=O)c3ccco3)c(Cl)cc12	536062	YQVCMDMAGZRZJR-UHFFFAOYSA-N	318.712	3.821	0	50	DHAA	
Cc1ccc(-n2cccc2/C=C2/SC(=O)NC2=O)cc1Cl	981193	UXTJJEZLLVZFAA-MDWZMJQESA-N	318.785	3.763	0	50	DHAA	
C[C@H]1CCc2onc(C(=O)N[C@H]3CCCc4ccccc43)c2C1	2806992	DDRLPDPZRRPECA-LRDDRELGSA-N	310.397	3.607	0	50	DHAA	
O=C(OCc1c(F)cccc1Cl)c1ccc2c(c1)OCO2	3314752	RPIPSRJHOLTNBD-UHFFFAOYSA-N	308.692	3.565	0	50	DHAA	
CCOC(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C	8781888	AWRIEHOJMDUNEL-UHFFFAOYSA-N	312.291	3.685	0	50	DHAA	
Cc1nc(CC(=O)Nc2ccc(OC(F)(F)F)cc2)cs1	12390781	JCQXFURDSLYHSW-UHFFFAOYSA-N	316.304	3.531	0	50	DHAA	
O=C(Nc1ccon1)Nc1cc(C(F)(F)F)ccc1Cl	13320477	YTVZDSLJNCIJGW-UHFFFAOYSA-N	305.643	3.991	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1	20310044	YIASYBYSCSMWFV-UHFFFAOYSA-N	309.369	3.778	0	50	DHAA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3CNC1CCN(C)CC1	22077841	XTSWVUOIBDKVOJ-OAHLLOKOSA-N	311.473	3.580	0	50	DHAA	
Cc1noc(C)c1CN(C)C(=O)Nc1cccc2c1CCCC2	43316109	OXKYIJJXXNEFIS-UHFFFAOYSA-N	313.401	3.834	0	50	DHAA	
CCCCN(Cc1sccc1C)C(=O)CC[C@@H]1CCOC1=O	55281880	TVNMUCAHNHMDSN-CQSZACIVSA-N	323.458	3.529	0	50	DHAA	
FC(F)(F)c1ccccc1-n1nc(C2CC2)nc1[C@H]1CCOC1	65408500	RCHBVVASYRFYFS-NSHDSACASA-N	323.318	3.667	0	50	DHAA	
CN1CCC(c2nccn2CCc2ccccc2Cl)CC1	67674985	KFVNYVPGUBKVMR-UHFFFAOYSA-N	303.837	3.588	0	50	DHAA	
CC(C)=CC(=O)NC[C@H]1CCCN(Cc2ccc(C)c(C)c2)C1	67872107	ZQTVJNKCFJBLAV-LJQANCHMSA-N	314.473	3.598	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@H](CCc2c(F)cccc2F)C1	71779857	GOWCWHBXDHQWGE-CYBMUJFWSA-N	318.367	3.778	0	50	DHAA	
Cc1ccnc(Oc2cccc(C(=O)N3CCCC[C@@H]3C)c2)n1	72437729	XKCCLMHSWQBUOW-AWEZNQCLSA-N	311.385	3.592	0	50	DHAA	
COc1ccccc1Oc1ccc(NC(=O)CC(C)C)cn1	82238272	PMZNPACXYJMIGA-UHFFFAOYSA-N	300.358	3.867	0	50	DHAA	
CO[C@H](C)C(=O)Nc1cccc(NCc2ccc(F)c(C)c2)c1	114765498	IKMGWUCORYRWTH-CYBMUJFWSA-N	316.376	3.720	0	50	DHAA	
c1c[nH]c(CNc2ccc(N3CCc4sccc4C3)cc2)n1	127586790	PHAVUWNLYMRJDR-UHFFFAOYSA-N	310.426	3.646	0	50	DHAA	
COCCC1CCN(Cc2ccc(CN3CCCC3)s2)CC1	215063827	NNXGEOFYAHJHGZ-UHFFFAOYSA-N	322.518	3.592	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N(C)C[C@H]3CCCNC3)c2)c1	223870765	KBPBDJCBMYKLIU-KRWDZBQOSA-N	322.452	3.734	0	50	DHAA	
CCC(CC)(CN[C@@H]1CCc2cc(F)c(F)c(F)c21)C(=O)O	263072776	PYRKVMUWCFQGJB-LLVKDONJSA-N	315.335	3.572	0	50	DHAA	
CC(C)c1csc(C(=O)N2CC[C@H](Oc3ccccc3)C2)n1	299781923	VAZSEEFGSDZWPE-AWEZNQCLSA-N	316.426	3.560	0	50	DHAA	
O=C(C[C@@H]1CCCOC1)NCC1(c2ccccc2F)CCCC1	299798858	SSWWPZRZEBXPSM-HNNXBMFYSA-N	319.420	3.570	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)Nc2ccc3ccnc(O)c3c2)CC1(C)C	333427584	SZJMRXOLUISLMV-HNNXBMFYSA-N	313.401	3.839	0	50	DHAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1c2c(nc3ccccc13)CCC2	606205221	SFTBWLQRUWZJGU-LXIYXOSZSA-N	306.409	3.642	0	50	DHAA	
Cc1nnc(N2CCC(Oc3cccc(Cl)c3)CC2)s1	670437108	SMOKLDGGLYJDII-UHFFFAOYSA-N	309.822	3.548	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)N(C)Cc2cc3cc(F)ccc3[nH]2)n1	670441441	ILRSIOCRZCJRAH-AWEZNQCLSA-N	314.408	3.641	0	50	DHAA	
C[C@H]1Cc2ccccc2N(C(=O)c2cnc(C(C)(C)C)nc2)C1	808372140	APNBXMSXUMDMLD-ZDUSSCGKSA-N	309.413	3.613	0	50	DHAA	
CN(Cc1nc(-c2ccns2)cs1)C(=O)OC(C)(C)C	864097491	XLEBVXBGTQOOOL-UHFFFAOYSA-N	311.432	3.634	0	50	DHAA	
CCC1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1	951726921	QNGJLGYDIRHVFR-UHFFFAOYSA-N	314.473	3.547	0	50	DHAA	
Cc1cnc(NC(=O)C(C)(C)C(F)(F)F)nc1-c1ccccc1	1354940636	LRBDUBUPZMRXER-UHFFFAOYSA-N	323.318	3.979	0	50	DHAA	
CCc1nccn1C[C@@H](C)NCc1ccccc1C(F)(F)F	1506420281	APSDPJRHFNPFCE-GFCCVEGCSA-N	311.351	3.643	0	50	DHAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc2ccccc2c1	1857695494	LWUAXZOJDVDDPS-SQGPQFPESA-N	323.392	3.698	0	50	DHAA	
CC1(F)CC(c2nc(Cc3coc(-c4cccs4)n3)no2)C1	1875284347	WDNAURAZSIMTLE-UHFFFAOYSA-N	319.361	3.983	0	50	DHAA	
Cc1cccc2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)nnc12	1875306606	LYMYSRNYRZLBFB-QGZVFWFLSA-N	317.392	3.568	0	50	DHAA	
CN(Cc1cccc(O)c1)c1nnc(-c2cccc(Cl)c2)o1	1875341729	FGVLAIRUNBRWOA-UHFFFAOYSA-N	315.760	3.732	0	50	DHAA	
Cc1cc(-c2ccc(N3CC[C@@H](O)C3)cc2)c2cnccc2c1	2325787186	IEWFZPXFEABBRZ-GOSISDBHSA-N	304.393	3.781	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2cccc(Br)c2)c1	129364	FRKPZFHFGSQJCS-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CCc1ccc(NC(=O)CSc2nc3ccccc3[nH]2)cc1	309918	XMGNOSDQWFKROF-UHFFFAOYSA-N	311.410	3.856	0	50	DHAA	
CC1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1	3538703	GTHIDORVWJMTTF-UHFFFAOYSA-N	301.217	3.664	0	50	DHAA	
COC(=O)c1cccc(NC(=O)c2ccccc2SC)c1C	4810824	UXDCNIDBPLHIRN-UHFFFAOYSA-N	315.394	3.756	0	50	DHAA	
CCc1ccc(CN2CCN(c3cccc(OC)c3)CC2)cc1	4980388	KQZFOSSHZOARHG-UHFFFAOYSA-N	310.441	3.580	0	50	DHAA	
COc1ccc(C(=O)N2CCC[C@H](Nc3ccccc3)C2)cc1C	11937357	TWFCWICRVQKHKZ-SFHVURJKSA-N	324.424	3.720	0	50	DHAA	
COc1cccc(N2CCN(C/C(C)=C/c3ccccc3)CC2)c1	12342830	KKBQXNCBGVOKGK-OBGWFSINSA-N	322.452	3.921	0	50	DHAA	
Cc1cc(C)cc(Nc2cc(C)nc3nc(C(F)(F)F)nn23)c1	12421738	OINUBRUVZASSAQ-UHFFFAOYSA-N	321.306	3.812	0	50	DHAA	
O=C(Nc1nnc(-c2ccco2)s1)Nc1ccccc1F	17113162	OEKXBJKBIVEUBJ-UHFFFAOYSA-N	304.306	3.581	0	50	DHAA	
CCN(CC)CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1	22027674	UYTQYOQXPOGPPS-ZDUSSCGKSA-N	302.384	3.568	0	50	DHAA	
FC(F)(F)c1ccccc1[C@H](c1ccccc1)N1CCNCC1	22127255	WTLBWHFURSVCGL-KRWDZBQOSA-N	320.358	3.700	0	50	DHAA	in-vitro
O=C1C[C@H](c2cccs2)c2ncn(-c3cccc(F)c3)c2N1	40284742	RFSUHIGSBZDILX-GFCCVEGCSA-N	313.357	3.547	0	50	DHAA	
Cc1cccc(C(=O)N2CC[C@H](c3ccccc3C(=O)O)C2)c1C	72148581	GUFHJUVFBIIORW-HNNXBMFYSA-N	323.392	3.631	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)c1ccc2[nH]ccc2c1	82121926	BKSZUOLXOOCEOW-MRXNPFEDSA-N	300.402	3.589	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](Cc3cc(C)cc(C)c3)C2=O)cc1	84554702	QBYXYSJBOPZARN-KRWDZBQOSA-N	307.393	3.734	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC2(CC1)OCCc1ccsc12	95627728	IFDITPFMGGLVMB-UHFFFAOYSA-N	309.431	3.547	0	50	DHAA	
CCN(CC1CCOCC1)C(=O)Nc1ccc(Cl)cc1F	96131554	HLXHZNILVDKBEZ-UHFFFAOYSA-N	314.788	3.760	0	50	DHAA	
CC1=C(O)C(C)(C)[C@H](c2ccc(Br)cc2)OC1=O	101073460	YEVSIRVXQAYMTB-LBPRGKRZSA-N	311.175	3.905	0	50	DHAA	
O=C(Cc1ccsc1)N(c1cccc(F)c1)C1CCOCC1	150949344	RXQUMYFNGYLJEU-UHFFFAOYSA-N	319.401	3.642	0	50	DHAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C	153040752	QHPZQQZOYFAFPO-PZELGXHYSA-N	319.489	3.865	0	50	DHAA	
C[C@@H]1Cc2ccccc2CN1C(=O)c1csc(-c2ccoc2)n1	172790114	DTGIJQFRAFXOBZ-GFCCVEGCSA-N	324.405	3.990	0	50	DHAA	
CC[C@@H]1C[C@H](C(=O)N(CC(F)(F)F)c2ccccc2)CCO1	180281159	OLNMVKKTTGZBSP-TZMCWYRMSA-N	315.335	3.787	0	50	DHAA	
CC(=O)Nc1ccc(CCN[C@H]2CCCNc3ccccc32)cc1	192819021	KJWKZBWFMXECSF-FQEVSTJZSA-N	323.440	3.724	0	50	DHAA	
Cc1csc(CNc2ccc(Cl)c(C[S@@](C)=O)c2)n1	195559131	GHTDCWDRLYRBBZ-LJQANCHMSA-N	314.863	3.596	0	50	DHAA	
c1ccc(Cc2nccc(N3CCCC[C@@H]3c3cc[nH]n3)n2)cc1	253428239	IRGWUFVPVWPOSK-QGZVFWFLSA-N	319.412	3.522	0	50	DHAA	
CC[C@H](NC(=O)N1CCC[C@](C)(OC)CC1)c1cccs1	253429064	OJILGRGIYHEQAJ-BBRMVZONSA-N	310.463	3.800	0	50	DHAA	
Cc1nc([C@H]2CCCN2Cc2cn(C(C)C)nc2C)cs1	253431483	QHVRGHSJLIPDHK-MRXNPFEDSA-N	304.463	3.874	0	50	DHAA	
Cc1cccnc1[C@H]1CCC[C@@H](Nc2ccc3nn[nH]c3c2)C1	329818088	FQNIGEAOMCBUDM-UONOGXRCSA-N	307.401	3.800	0	50	DHAA	
Cc1cccc(C(=O)N2C[C@H](N(C)C)CCc3ccccc32)c1	857933133	ZZALVSLIUDCJFP-GOSISDBHSA-N	308.425	3.518	0	50	DHAA	
CCOc1ccc(O[C@@H](C)c2nnc(-c3ocnc3C)o2)cc1	1117161663	KOEGHLUBNUSADF-NSHDSACASA-N	315.329	3.572	0	50	DHAA	
Fc1ccc2nc(Nc3cnn(-c4ccccn4)c3)sc2c1	1458198101	CRIWLQOAEDSLFZ-UHFFFAOYSA-N	311.345	3.760	0	50	DHAA	
COc1ccc(NC(C)(C)C(=O)N(CC(C)C)C2CC2)cc1	1506412987	GLDLBFLJJNOCGP-UHFFFAOYSA-N	304.434	3.533	0	50	DHAA	
CCCn1cnnc1CNc1cc(C)c2cc(CC)ccc2n1	1506415542	PFWUIRNTNBQJAK-UHFFFAOYSA-N	309.417	3.719	0	50	DHAA	
CCCN1C[C@H](Nc2ccnc3c(C)cc(Cl)cc23)CC1=O	1529181803	WFMKZYFLTHOIQL-CYBMUJFWSA-N	317.820	3.619	0	50	DHAA	
CSCc1nnc2sc(-c3oc4ccccc4c3C)nn12	1776111071	TXLJMDIMMDFPKW-UHFFFAOYSA-N	316.411	3.770	0	50	DHAA	
O=C(c1ccn2ccsc12)N1CC2(CCC2)[C@@H]1c1cccnc1	1875294481	TWJHAFLWCYLIHI-HNNXBMFYSA-N	323.421	3.763	0	50	DHAA	
c1ccc(-c2ocnc2CC2CC2)c(OCCn2ccnc2)c1	2356136952	NIZFOLUSNVERNO-UHFFFAOYSA-N	309.369	3.570	0	50	DHAA	
CC1=CC2(CCN(c3nnc(C)c4ccccc34)CC2)OCC1	2356155904	NJTKSYJCSFWFQO-UHFFFAOYSA-N	309.413	3.644	0	50	DHAA	
Cn1c(-c2ccc(Br)s2)nc2cc(N)ccc21	389931	RBVSXDJKXPEKNW-UHFFFAOYSA-N	308.204	3.647	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1	470313	JZLAJQKVYTYDEY-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
CC(C)CC(=O)OCC1CCC(COC(=O)CC(C)C)CC1	2528010	HCMXPRHTVNDCEZ-UHFFFAOYSA-N	312.450	3.971	0	50	DHAA	
CC[C@H](C)NCCOCCOc1ccc(Cl)c(Cl)c1	2823413	YWJYJQXGEFJCAM-NSHDSACASA-N	306.233	3.777	0	50	DHAA	
O=c1[nH]c(CCc2ccccc2)nc2sc3c(c12)CCCC3	2837970	CLUHVLQNYSRSGZ-UHFFFAOYSA-N	310.422	3.649	0	50	DHAA	
O=C(c1ccccc1)c1ccc(OCCCN2CCCC2)cc1	3003243	NXSKRFNIUQVYOP-UHFFFAOYSA-N	309.409	3.782	0	50	DHAA	
CC[C@H](C(=O)Nc1ccc(CC(=O)OC)cc1)c1ccccc1	4813726	IAROTJHLMLUHTH-KRWDZBQOSA-N	311.381	3.534	0	50	DHAA	
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21CC	4820551	WWYNJERNGUHSAO-XHCJJCCMSA-N	312.453	3.883	0	50	DHAA	in-vitro
COc1ccc(Cl)cc1N1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O	13941812	WEBBMVXYAVNOEH-BETUJISGSA-N	319.788	3.584	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCCC[C@@H]1O	16626395	SVPDYELOYLXYBO-OALUTQOASA-N	309.409	3.729	0	50	DHAA	
C[C@H](CCN1CCN(Cc2ccccc2)CC1)c1ccccc1	19634474	NMGYYUQHEIXWFP-LJQANCHMSA-N	308.469	3.998	0	50	DHAA	
Clc1nc(Cl)c2ccc(I)cc2n1	26894470	OAZYTNLOQKCMDG-UHFFFAOYSA-N	324.936	3.541	0	50	DHAA	
C[C@H](Cc1ccsc1)NCc1c[nH]nc1-c1ccc(F)cc1	55393664	DKIJXHCUXWFYTF-GFCCVEGCSA-N	315.417	3.998	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cccc(Cl)c1	72117363	HQGVORSHVVCMDF-GFCCVEGCSA-N	303.793	3.766	0	50	DHAA	
Cc1cc(C(=O)NCCSC(C)C)c2cccc(C)c2n1	82155655	CSDCVQABMZNKJV-UHFFFAOYSA-N	302.443	3.723	0	50	DHAA	
CC[C@H](Nc1nc2c(s1)c(C)nn2C)c1ccc(C)cn1	96162224	OAEMKTRQPNBRHP-NSHDSACASA-N	301.419	3.605	0	50	DHAA	
O=C1C[C@@H](c2noc(C3CCCCC3)n2)CN1C1CCCCC1	169791452	FJBWGKBSJHLJBZ-CQSZACIVSA-N	317.433	3.766	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)c1	213324495	PHKLBXZKMONIQU-MOPGFXCFSA-N	323.436	3.676	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1nc2ccccc2s1	246871725	UXAOLRAOEJTDIM-UBHSHLNASA-N	316.426	3.514	0	50	DHAA	
CCC[C@H](C(=O)NCc1ccc(Cl)s1)c1ccccn1	252506574	WAOIEDDCDGPABO-LBPRGKRZSA-N	308.834	3.997	0	50	DHAA	
O=C(N[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)C1)c1ccon1	281174982	BVIFYKJXHBZESO-MGCOHNPYSA-N	311.168	3.657	0	50	DHAA	
Cc1ncsc1CCC(=O)NCc1cc(C2CC2)ccc1F	298346792	KVNDILHSWINRIM-UHFFFAOYSA-N	318.417	3.717	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2C[C@H]2c2ccco2)n1	299739317	NGOFLATUCIXPTA-OPDFLTKYSA-N	302.374	3.852	0	50	DHAA	
O=C(c1ccc2ncccc2c1)N1CC(F)(c2ccccc2)C1	376287861	FZKKSQFJRVTSGO-UHFFFAOYSA-N	306.340	3.556	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)Cn2ccc3ccccc32)c(C)s1	584889325	KSEVKQTZUAUTPO-LLVKDONJSA-N	313.426	3.592	0	50	DHAA	
C[C@@H](Cc1cccs1)NC(=O)CC1CC(C)(C)NC(C)(C)C1	821466813	UPVTTYSQXUGYSD-ZDUSSCGKSA-N	322.518	3.742	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2c(-c3cccs3)noc2C)o1	1338522616	WWCJGRUTJKQWRU-UHFFFAOYSA-N	316.382	3.885	0	50	DHAA	
CSc1cccc(CN2CCCN(C3CCCC3)CC2)c1	1506410387	TWEUWYQQQUDKEK-UHFFFAOYSA-N	304.503	3.859	0	50	DHAA	
CCCOc1ccc([C@H](C)Nc2ncc(F)c(N(C)C)n2)cc1	1772703548	XXDBOZCZSVGBRA-LBPRGKRZSA-N	318.396	3.644	0	50	DHAA	
Oc1ccc2cc(-c3cnc([C@@H]4CCCCN4)nc3)ccc2c1	2325762792	AYLOJCUUANOFDA-SFHVURJKSA-N	305.381	3.817	0	50	DHAA	
Cc1ccc(C(O)(C(=O)NC2CCCC2)c2ccc(C)cc2)cc1	2325823850	GHHGYLWIROZTMB-UHFFFAOYSA-N	323.436	3.598	0	50	DHAA	
Cc1cnc(-c2ccc(CN(C)C)c(F)c2)nc1-c1cccnc1	2325859164	PZIQTLCDADELBY-UHFFFAOYSA-N	322.387	3.715	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(F)cc1	63524	SUHMDRIZCDMZHB-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
COc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)c2)cc1OC	116083	SJHBMKZXBGFTPY-SOFGYWHQSA-N	311.381	3.973	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1cccc(Cl)c1Cl	279015	GZAFKZHCOMPHFJ-UHFFFAOYSA-N	310.224	3.988	0	50	DHAA	
COC(=O)c1ccc(Oc2cc(C=O)ccc2OC)c(Cl)c1	335174	JSQOVEDCFJBTPI-UHFFFAOYSA-N	320.728	3.740	0	50	DHAA	
O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(F)cc1	4589243	HJWTZZNQEQFMJV-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2cc(F)ccc2C)[C@@H](C(=O)O)C1	6698206	VFNLBAQNDSQIRW-KBPBESRZSA-N	305.349	3.520	0	50	DHAA	
CCn1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)n1	6714843	STTUTBNFNLWBCM-UHFFFAOYSA-N	306.369	3.899	0	50	DHAA	
Cc1cnc(-c2ccc(-n3ccnc3-c3cccnc3)cc2)nc1	65433768	CUUSHDQOMYAHFV-UHFFFAOYSA-N	313.364	3.700	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCCn2ccnc2)C1	92021105	MLYRADOSXUCNER-GOSISDBHSA-N	303.450	3.648	0	50	DHAA	
CC(=O)Nc1cc(F)c(F)cc1NC(=O)c1cccc(C)c1F	152207779	HKQNHSOUDCYRHA-UHFFFAOYSA-N	322.286	3.623	0	50	DHAA	
Cc1cc(S(=O)(=O)Nc2ncccc2Cl)sc1Cl	188449640	IBETUNJEROWJDH-UHFFFAOYSA-N	323.226	3.559	0	50	DHAA	
O=C(C[C@@H]1CCCN1C(=O)c1ccoc1Cl)c1cccs1	192432843	DRHKREIXQZYFBB-JTQLQIEISA-N	323.801	3.872	0	50	DHAA	
COc1cccc(C)c1NC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C	195026830	JCBJNIWVWOKARK-CJNGLKHVSA-N	320.433	3.576	0	50	DHAA	
Cc1cc2c(cc1CN1CC[C@@H]1c1ccc(F)cc1)OCCO2	216394839	NUODOHQZCODRRJ-QGZVFWFLSA-N	313.372	3.852	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccoc2C2CC2)C[C@H](c2ccsc2)O1	253395861	UCNVTMJTYYNJSH-IAQYHMDHSA-N	317.410	3.821	0	50	DHAA	
C[C@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3	253595813	JEKMKNDURXDJAD-IGRKRLTGSA-N	314.425	3.720	0	50	DHAA	endogenous,in-man
CO[C@@H](c1noc(C2(O)CCCCC2)n1)c1ccccc1Cl	275869394	YQVZSPGAWNQERK-CYBMUJFWSA-N	322.792	3.611	0	50	DHAA	
CCOc1cc(F)ccc1N[C@H]1CCO[C@H](C(F)(F)F)C1	287755803	QNPWNAJDPBGIGU-GWCFXTLKSA-N	307.287	3.746	0	50	DHAA	
Cc1ccccc1-c1noc(C)c1C(=O)N1CC(CC(F)F)C1	425077068	QHVMNGJVJZZVBY-UHFFFAOYSA-N	320.339	3.686	0	50	DHAA	
O=C(Cc1c(F)cccc1Cl)Nc1nc2ccc(F)cc2[nH]1	488904394	BPFDIEJPAKHESV-UHFFFAOYSA-N	321.714	3.676	0	50	DHAA	
CCS[C@H](C)c1nc(-c2ccco2)nn1-c1ccncc1	952871775	AVDZISKRRLMUAY-LLVKDONJSA-N	300.387	3.736	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)C(=O)c1cccc2c1CCC2=O	1506406993	HZFLXTRRVJUBLB-CYBMUJFWSA-N	323.392	3.657	0	50	DHAA	
Cc1ccc(CN2CCC[C@H]2c2ccc(CN(C)C)cc2)nc1	1506416921	NHPRGJKFUPZFCT-FQEVSTJZSA-N	309.457	3.789	0	50	DHAA	
CS[C@@H](C)C(=O)N(Cc1ccccc1)Cc1scnc1C	1506429853	VVCDYTDUMJKWBH-ZDUSSCGKSA-N	320.483	3.732	0	50	DHAA	
COc1cc(-c2noc(-c3coc4cc(O)ccc34)n2)cc(C)n1	1875335712	DIAYYXPWWWKDNN-UHFFFAOYSA-N	323.308	3.567	0	50	DHAA	
C[C@]1(C(=O)Nc2cc3c(nc2O)CCCC3)CCCC(F)(F)C1	2325792977	ZSVBZBAWTNFKRF-INIZCTEOSA-N	324.371	3.820	0	50	DHAA	
Cc1ccnc2ccc(-c3ccnc(OCCN(C)C)c3)cc12	2325856635	XNHJYTSQHMCCBI-UHFFFAOYSA-N	307.397	3.546	0	50	DHAA	
COc1cc(CN2CCCCCC2)cc(Br)c1O	240973	QJNPZXOWTYLYSZ-UHFFFAOYSA-N	314.223	3.539	0	50	DHAA	
COc1ccc(/C=C/C(=O)N[C@H](C)CCc2ccccc2)cc1	475010	YFZIZOYRHIMVDX-ASNKMWSDSA-N	309.409	3.846	0	50	DHAA	
O=C(c1cccc2ccccc12)N1CCN(c2ccccc2)CC1	549093	BKEQSWHWXKWGNU-UHFFFAOYSA-N	316.404	3.802	0	50	DHAA	
COc1c(Cl)cc(C(=O)Nc2nccs2)cc1Cl	884366	FAENRSGOEQWYLQ-UHFFFAOYSA-N	303.170	3.711	0	50	DHAA	
O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1	3261217	NZUNUTJCHKWAGA-UHFFFAOYSA-N	314.728	3.747	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccn(Cc2cccc(C)c2)n1	4867895	GGICCCDOYUPPRW-UHFFFAOYSA-N	321.380	3.501	0	50	DHAA	
Fc1ccc(-c2noc(-c3ccc(Br)o3)n2)cc1	6701952	LTSSOAXIDCZCTC-UHFFFAOYSA-N	309.094	3.898	0	50	DHAA	
C[C@@H]1CN(C(=S)Nc2cc(Cl)cc(Cl)c2)C[C@@H](C)O1	13325896	MHXQUUYAXGEMAU-RKDXNWHRSA-N	319.257	3.799	0	50	DHAA	
Cc1cnc(NC(=O)C(C)(C)Oc2cccc(Cl)c2)s1	16604461	XWJNMJWDKDTABK-UHFFFAOYSA-N	310.806	3.901	0	50	DHAA	
Clc1ccc(-c2ccc(CN[C@H]3CN4CCC3CC4)o2)cc1	20477283	CSURTDXXXYAHNH-KRWDZBQOSA-N	316.832	3.784	0	50	DHAA	
Cc1ccc(CCC(=O)N(C)Cc2cnn(C(C)C)c2)cc1C	20598709	BPSNOSHESXGIGJ-UHFFFAOYSA-N	313.445	3.672	0	50	DHAA	
CCc1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(C(C)C)c2n1	20603351	KODWYXGXJXDVAI-UHFFFAOYSA-N	317.336	3.616	0	50	DHAA	
CN(C)C(=O)Oc1ccc2c(-c3ccc(F)cc3)noc2c1	32103077	RHRAEDFJOBVSEZ-UHFFFAOYSA-N	300.289	3.694	0	50	DHAA	
CCc1csc(CNC2CCN(c3ccc(C)cc3)CC2)n1	67514191	FMWBYNXWTQBGHW-UHFFFAOYSA-N	315.486	3.773	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN3CCCn3ccnc3C)[nH]c2c1	72166140	NTOVUBCAHBLRAJ-GOSISDBHSA-N	323.444	3.603	0	50	DHAA	
Cc1cc(C(=O)N(C)Cc2ccc(Oc3ccccc3)cc2)[nH]n1	72412098	GHRADWHEBIIHHU-UHFFFAOYSA-N	321.380	3.783	0	50	DHAA	
Cc1nc2ccccc2nc1CN1CC2(CCCCC2)CC1=O	95518722	GDSSRPJZAWGRDS-UHFFFAOYSA-N	309.413	3.621	0	50	DHAA	
C1C[C@@H](c2noc(CSC34CC5CC(CC(C5)C3)C4)n2)CO1	96152169	LQLDEJHTTLHFRE-DLUQRMLASA-N	320.458	3.776	0	50	DHAA	
C[C@@H](O)c1cccc(N2CCC(Cc3ccccc3F)CC2)n1	96154079	YVNALDJQTIHCEP-CQSZACIVSA-N	314.404	3.733	0	50	DHAA	
Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C	109535762	DMYZESAEGLHIKY-UHFFFAOYSA-N	318.327	3.942	0	50	DHAA	
COc1ccc([C@H](C)CC(=O)N(Cc2ccncc2)C2CC2)cc1	175760038	ANUZPOPIZFHYHQ-OAHLLOKOSA-N	324.424	3.775	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N[C@@H]1CCCC1(C)C	183728641	QIOIHNRJIVBIJF-MRXNPFEDSA-N	312.417	3.881	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc(Cl)c2Br)on1	190094672	FTEBSUHBRQVQEA-UHFFFAOYSA-N	315.554	3.651	0	50	DHAA	
Cc1cnc(CN(C)Cc2cc(-c3ccccc3)on2)c(C)c1O	253536825	PFIKWVVTGAIEOG-UHFFFAOYSA-N	323.396	3.691	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1[C@H]1C[C@@H]12	257355758	CNAQFPWUPSEJNL-KQWKXMPFSA-N	324.445	3.617	0	50	DHAA	
Cc1cc(O)c(C(=O)N2CCC[C@H](C(C)(C)C)CC2)c(C)n1	299800932	XDWCUGHUMXHTMJ-AWEZNQCLSA-N	304.434	3.692	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)OC(=O)CCC2CCCC2)cc1	328591952	HHWBSAZZNWLOCS-CYBMUJFWSA-N	319.401	3.536	0	50	DHAA	
Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2C)n(C)n1	331558051	PCSJAQNMUOJQBM-OAHLLOKOSA-N	316.380	3.545	0	50	DHAA	
Cc1ncc(CN2CCC(c3noc4cc(F)ccc34)CC2)o1	628285111	IXUWJSMVBFMNLL-UHFFFAOYSA-N	315.348	3.643	0	50	DHAA	
O=C(O)Cc1cccc(C(=O)N[C@@H](c2ccccc2)C2CCC2)c1	653642090	BMAKSGFMBQDTSB-IBGZPJMESA-N	323.392	3.585	0	50	DHAA	
COc1ccc(NC(=O)N2CCC(c3ccco3)CC2)cc1F	665597683	NVMLKRVWCQUISY-UHFFFAOYSA-N	318.348	3.839	0	50	DHAA	
CC(C)c1nc([C@@H]2CCCN2Cc2cc(O)cc(Cl)c2)no1	891875948	DKBJIIAJKLRWQW-AWEZNQCLSA-N	321.808	3.889	0	50	DHAA	
Clc1ccncc1CNCC1(N2CCCCC2)CCCC1	952868885	BWHSUBAURQQCJN-UHFFFAOYSA-N	307.869	3.623	0	50	DHAA	
Cc1conc1CNC(=O)c1cccc(NCC(C)(C)C)c1C	952991966	GFSMZAFUIBKKBJ-UHFFFAOYSA-N	315.417	3.679	0	50	DHAA	
Cc1nc([C@@H](C)N(C)C(=O)CCc2c(C)noc2C)c(C)s1	1506407656	XUDHIHXQLQJUMD-SNVBAGLBSA-N	321.446	3.517	0	50	DHAA	
CCCN1CCC[C@@H](NCc2ccc(-c3cccnc3)cc2)C1	1506416597	XEBWXWLAVBEPMG-HXUWFJFHSA-N	309.457	3.713	0	50	DHAA	
O=C(Nc1ccnn1-c1ccccc1)c1c(F)cc(F)cc1F	1776002612	FCIGIYZTKIVXGU-UHFFFAOYSA-N	317.270	3.542	0	50	DHAA	
Oc1ncncc1-c1noc(-c2ccc(-c3ccccc3)cc2)n1	2325872263	PIKDRVWOLBYNIW-UHFFFAOYSA-N	316.320	3.566	0	50	DHAA	
O=C(CSc1ccccn1)Nc1ccccc1C(F)(F)F	50233	LYLUORIEMJTRKU-UHFFFAOYSA-N	312.316	3.831	0	50	DHAA	
COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)c(OC)c1	181833	MWOPONYUKVBDML-UHFFFAOYSA-N	309.321	3.617	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(Br)c2)cc1	409491	UYKRKRIEVVRACV-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
CC(C)(C)C(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1	509443	BGKBRWZAJNTZLT-UHFFFAOYSA-N	311.341	3.981	0	50	DHAA	
CCn1c(SCc2ccccc2C)nnc1-c1ccccn1	532611	JODRZJGLBXFOQY-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
C[C@H]1CCCCN1CCCNC(=O)Nc1ccccc1Cl	2164611	KMAYEKNQNBATSW-ZDUSSCGKSA-N	309.841	3.726	0	50	DHAA	
O=Cc1ccc(C(=O)OCc2ccc(Br)cc2)cc1	2846424	HDCFXJIACIUZFN-UHFFFAOYSA-N	319.154	3.619	0	50	DHAA	
Cc1ccc(NC(=O)c2ccco2)c(NC(=O)CC(C)C)c1	2881390	OHUCZSDMCGXTPL-UHFFFAOYSA-N	300.358	3.825	0	50	DHAA	
C[C@H](Cc1ccccc1)N(C)C(=O)COc1ccc(Cl)cc1	3635460	OPKXKBSMMAECPR-CQSZACIVSA-N	317.816	3.808	0	50	DHAA	
COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(OC)c1O	3905845	VTPPVZOIAUEQEP-SOFGYWHQSA-N	323.348	3.834	0	50	DHAA	
O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1	4413332	QXCCBJPPXJDBSR-UHFFFAOYSA-N	305.293	3.818	0	50	DHAA	
COc1ccc([C@H](C)c2cccc(OC)c2C(=O)O)cc1OC	4831091	VQDJJFZSLYXAAD-NSHDSACASA-N	316.353	3.562	0	50	DHAA	
COc1cccc(-c2noc(COc3ccc(Cl)cc3)n2)c1	4868294	HBSFLQWMUASYBJ-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
Cc1cnc(NC(=O)[C@H](C)Oc2ccc(F)cc2Cl)s1	13330263	FFTJEIUZKVJNPJ-QMMMGPOBSA-N	314.769	3.650	0	50	DHAA	
COc1ccc(C(=O)N2CCC[C@@H]2c2cccs2)cc1OC	15835776	IHCSMZGDAVAKJD-CYBMUJFWSA-N	317.410	3.743	0	50	DHAA	
C[C@@H](NCc1ccc(-c2ccc(Cl)cc2F)o1)c1nc[nH]n1	55211282	YROJMIXGPQFQLK-SECBINFHSA-N	320.755	3.708	0	50	DHAA	
CC(=O)Nc1cccc(-c2nccc(CCC(F)(F)F)n2)c1	71759691	GAOIOWGWDLDABH-UHFFFAOYSA-N	309.291	3.597	0	50	DHAA	
CC(C)n1ncc2c1NC(=O)C[C@H]2c1ccc(C(F)(F)F)cc1	72117719	QTQZCTODEFVPTB-LBPRGKRZSA-N	323.318	3.957	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2ccc(C(F)(F)F)cc2C1	81990558	OIHPOPICHOVJKP-UHFFFAOYSA-N	301.308	3.999	0	50	DHAA	
COc1cc(-c2ccc(C(=O)N3CCCCC3)o2)c(Cl)cn1	96148171	FQYBJTPLGCYZRG-UHFFFAOYSA-N	320.776	3.630	0	50	DHAA	
Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CC=C[C@H]1C(C)C	97772872	GEFWPUAMZBPDKL-KRWDZBQOSA-N	300.377	3.581	0	50	DHAA	
C[C@H]1CN(C(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)C[C@H](C)O1	101978386	OVLKUSWBFCKOFN-YSZQCCMESA-N	305.462	3.619	0	50	DHAA	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N	112967862	QRZFUQFQXCRJRR-UHFFFAOYSA-N	318.739	3.757	0	50	DHAA	
Fc1ccc(F)c(CCNc2ncnc3cccc(F)c23)c1	170650041	LFTYSQAHXLNUGP-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1ccsc1	216346895	JLTNRBBPRXLELE-QGZVFWFLSA-N	314.454	3.705	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)Cc1c(Cl)cncc1Cl	216364370	DXXQNZNKFXOIDC-NSHDSACASA-N	303.233	3.779	0	50	DHAA	
O=C(Nc1scnc1-c1ccccc1)[C@@H]1C[C@H]1c1cccnc1	240668050	HMBLEDKMVCQICA-LSDHHAIUSA-N	321.405	3.947	0	50	DHAA	
CCN(Cc1nc(-c2cccs2)no1)[C@H]1CCOC(C)(C)C1	289803140	NCEGUIXDQJYNCU-LBPRGKRZSA-N	321.446	3.578	0	50	DHAA	
CC(C)c1noc([C@H](NC2CCCCC2)C2CCOCC2)n1	328624472	JYLBOFNTFMASRK-OAHLLOKOSA-N	307.438	3.583	0	50	DHAA	
Cn1cc(CNc2ccc3nc[nH]c3c2)c(C2CCCCC2)n1	333523043	KYONKOCNKMTGFE-UHFFFAOYSA-N	309.417	3.956	0	50	DHAA	
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(c2ccccc2C)N1	334160305	AQESWBROUBXYPN-QGZVFWFLSA-N	315.804	3.946	0	50	DHAA	
O=C(c1cccc(-n2cccc2)c1)N1CCOCc2ccccc21	347873902	KRZMRUXYZMLVPM-UHFFFAOYSA-N	318.376	3.654	0	50	DHAA	
COC1(CC(=O)N2C[C@H]3CC[C@@H](C3)[C@H]2c2ccccc2)CCC1	374708076	VKWGYHCXAFKJMB-VDZJLULYSA-N	313.441	3.945	0	50	DHAA	
CNC(=O)C[C@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1	823821146	XDTBNGQAAJXDPS-CQSZACIVSA-N	320.502	3.754	0	50	DHAA	
C[C@@H](C(=O)Nc1nccnc1C1CC1)c1ccc(Cl)cc1	906421798	KQQJDZXYZHCAQB-SNVBAGLBSA-N	301.777	3.750	0	50	DHAA	
CCc1c[nH]c2ncnc(NC[C@@H]3C[C@H]3c3cccc(OC)c3)c12	1458429140	DNGJOVOBFNYJKU-HOCLYGCPSA-N	322.412	3.745	0	50	DHAA	
CN1CCN(Cc2cc(Cl)cs2)[C@H](Cc2ccccc2)C1	1474614335	RGTGWRWDXCYYAG-MRXNPFEDSA-N	320.889	3.760	0	50	DHAA	
CCO[C@H]1COC[C@@H]1n1ccnc1-c1cccc2ccccc12	1857671826	RVRSTZKBMYYTED-ROUUACIJSA-N	308.381	3.680	0	50	DHAA	
Cc1c(-c2ccc3c(c2)CCC(=O)N3C)cncc1C(F)F	1875283324	NXEPTACHSDTMKH-UHFFFAOYSA-N	302.324	3.904	0	50	DHAA	
COCc1ncc(-c2cc(OC)c(Cl)cc2C2CC2)c(O)n1	2325773335	LEAJFKRNPNOAGP-UHFFFAOYSA-N	320.776	3.535	0	50	DHAA	
OCc1cnn(Cc2ccc(-c3cccc4[nH]ccc34)cc2)c1	2325843458	GEGZQUQHBXZAFT-UHFFFAOYSA-N	303.365	3.572	0	50	DHAA	
CC[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)O	131656	UMHHCAZUDNMRSB-VIFPVBQESA-N	308.428	3.525	0	50	DHAA	
CCCN1C(=O)O[C@@](C)(CC(C)(C)c2ccccc2)[C@]1(C)O	1430565	JUCUOVDLCTWYDP-ROUUACIJSA-N	305.418	3.684	0	50	DHAA	
Cc1cc(OCCn2c(CO)nc3ccccc32)ccc1Cl	1926858	AGZPBWUQPZQLDD-UHFFFAOYSA-N	316.788	3.569	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1C[C@@H](C)C[C@@H](C)C1	2270961	WJCOGFUOFNSBMV-IYBDPMFKSA-N	321.461	3.841	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1	2621465	WMJMCQSDNQSULB-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
O=C(Nc1cccc(F)c1)c1c(F)c(F)c(F)c(F)c1F	2773789	YACUJGVYZNRVGZ-UHFFFAOYSA-N	305.177	3.774	0	50	DHAA	
CN(C)CCCCOc1ccc(Br)cc1Cl	2824116	SFDHNSVBQLVVGV-UHFFFAOYSA-N	306.631	3.823	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@@H](c1c(Cl)cccc1Cl)NCC2	4031361	ADCRKOWUVHTZCP-LKTVYLICSA-N	300.229	3.949	0	50	DHAA	biogenic
CSc1ccccc1C(=O)Nc1ccccc1NC(C)=O	4843301	TWJWADSOFOHOFW-UHFFFAOYSA-N	300.383	3.619	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)COC12CC3CC(CC(C3)C1)C2	10434628	JKXCTIFAGZFWSE-VKRPKONCSA-N	321.505	3.596	0	50	DHAA	
C[C@@H](NS(=O)(=O)Cc1cccc(Cl)c1)c1ccccc1	12383900	NNNTUTPPNRTQCG-GFCCVEGCSA-N	309.818	3.521	0	50	DHAA	
CC(=O)c1cccc(OCc2nnc(-c3cccc(C)c3)o2)c1	12462876	KPHVICOENPBYDP-UHFFFAOYSA-N	308.337	3.827	0	50	DHAA	
CCc1cc2c(=O)n(-c3ccc(C)cc3)c(=S)[nH]c2s1	17030860	KWAZMJXJHUAKST-UHFFFAOYSA-N	302.424	3.981	0	50	DHAA	
Fc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1	19537603	OFANBQPFOWDKQE-RMKNXTFCSA-N	310.416	3.657	0	50	DHAA	
c1ccc2c(c1)c1ccccc1n2CCCCN1CCOCC1	23115171	BJYKBXZJXQCXRU-UHFFFAOYSA-N	308.425	3.907	0	50	DHAA	
c1ccc(C(Cc2noc([C@@H]3CCOC3)n2)c2ccccc2)cc1	43139827	FXWKLTGCOOJUCR-QGZVFWFLSA-N	320.392	3.948	0	50	DHAA	
COc1ccccc1CN(C(=O)c1sc(C)nc1C)C1CC1	55182946	JLIUCKBEBWVFRD-UHFFFAOYSA-N	316.426	3.573	0	50	DHAA	
FC(F)(F)c1cc(I)ccc1Cl	56961615	MCIFWVOVVPVBRJ-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
Cc1cc(C(=O)N[C@H](C)CCc2ccccc2)c2c(C)noc2n1	61722004	RNWGEKPOZWAYRG-GFCCVEGCSA-N	323.396	3.591	0	50	DHAA	
CCOc1ccc(-n2ccnc2-c2ccccc2C(=O)O)cc1	67946532	OUPLBTGZOBMPHK-UHFFFAOYSA-N	308.337	3.636	0	50	DHAA	
Fc1ccc([C@H]2c3nc[nH]c3CCN2CC2CC2)c(Cl)c1	67983131	FNTBGWVLEQZMFL-INIZCTEOSA-N	305.784	3.560	0	50	DHAA	
COCCN1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1	72153382	LSUFFMJSAIZOBR-OAHLLOKOSA-N	315.379	3.996	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(NC(=O)CCC(F)(F)F)cc1	79432280	RLHWYHPDUSVNEK-UHFFFAOYSA-N	316.323	3.952	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1cc(-c2ccccc2F)n[nH]1	91444936	ZHJOMJHKMVUBBF-CYBMUJFWSA-N	313.376	3.787	0	50	DHAA	
CCCc1cc(C[C@H]2COc3cc(OC)ccc3C2)nc(C)n1	91650900	KZVGYJYOOKPHIX-AWEZNQCLSA-N	312.413	3.540	0	50	DHAA	
COc1ccc(Cl)cc1-c1ccc(SCC(N)=O)cc1	96140516	BQSREMVXHRJTSH-UHFFFAOYSA-N	307.802	3.593	0	50	DHAA	
Fc1ccc(C2=C[C@H](c3ccc(F)cc3)n3ncnc3N2)cc1	100622313	UBCOKPJYLUGCKP-MRXNPFEDSA-N	310.307	3.612	0	50	DHAA	
Cc1[nH]c2ncnc(NC(=O)C3(c4ccccc4)CCC3)c2c1C	182650971	UXTRKQILHFMWAG-UHFFFAOYSA-N	320.396	3.635	0	50	DHAA	
C[C@H](NC(=O)N1CCC[C@H]1CC1CCCCC1)[C@@H]1CCCO1	229790323	GFMRVNMJRFQIHQ-XIRDDKMYSA-N	308.466	3.698	0	50	DHAA	
Cc1ccc([C@H](c2ccccn2)N(C)C(=O)[C@@H]2[C@H]3CCC[C@H]32)cc1	245338882	PAZSWPBPOWQZAX-LCLWPZTBSA-N	320.436	3.984	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@H]1C[C@@]23C[C@H]1C=C2[C@H]1CC[C@H]3C1	257355622	BTBDOMOUMYAIDK-BKZBBRBJSA-N	300.423	3.595	0	50	DHAA	
Cc1ccc(C(C)C)c(OCc2nc(C3(N)CCCC3)no2)c1	261771098	NDEKMMHUWOJBBM-UHFFFAOYSA-N	315.417	3.808	0	50	DHAA	
CCc1cccc2c1OCC[C@@H]2NC(=O)c1cc[nH]c1C1CC1	283970625	OKQSRRMAUKPQED-INIZCTEOSA-N	310.397	3.708	0	50	DHAA	
CC[C@H]1CC[C@H](c2nnc([C@H]3CCO[C@@H]3c3ccccc3)o2)O1	299752445	UDSMGRADAWQYAR-CAOSSQGBSA-N	314.385	3.945	0	50	DHAA	
Cc1nc([C@H]2CCCCN2C(=O)C[C@@H](C)C2CCCCC2)n[nH]1	328753090	SCKNPFJRMOTORU-CZUORRHYSA-N	318.465	3.773	0	50	DHAA	
CC(C)n1ccnc1S(=O)(=O)[C@@H]1CCc2c(Cl)cccc21	331650779	VLRUJDICLVZFHZ-CQSZACIVSA-N	324.833	3.579	0	50	DHAA	
O=C(Cc1ccncc1)N1CCCC[C@@H]1CCc1ccccc1	370368159	RXGLWAOLPDUCPY-LJQANCHMSA-N	308.425	3.638	0	50	DHAA	
Cc1cc(N2CCC[C@@H](N3CCCCC3=O)C2)c2ccccc2n1	370986317	RRAGKUVDXPUFHB-MRXNPFEDSA-N	323.440	3.525	0	50	DHAA	
CCOc1ccc([C@H](C)NC(=O)CCC(F)(F)F)cc1F	534658734	MHPPUIKYUUNKIZ-VIFPVBQESA-N	307.287	3.744	0	50	DHAA	
Cc1c(CN(C)C(=O)[C@@H]2CCOC(C)(C)C2)[nH]c2ccccc12	584886460	WDZUSTACNDRWSM-CQSZACIVSA-N	314.429	3.640	0	50	DHAA	
COC[C@H](CC(C)(C)C)NC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2	624312355	PEIXUISJFNYHCN-KKUMJFAQSA-N	308.466	3.554	0	50	DHAA	
Cc1cccc2oc(C(=O)Nc3cc([C@H]4CCCO4)[nH]n3)cc12	824456726	WRXZWVDYUOYVKN-CQSZACIVSA-N	311.341	3.568	0	50	DHAA	
C[C@@H](NC[C@]1(O)CCc2ccccc21)c1ccc(C(F)F)nc1	850448152	QLAVDRUIMQMSLP-KZULUSFZSA-N	318.367	3.504	0	50	DHAA	
CCCC[C@@H](CC)CN1CC[C@H](c2ncc(C(=O)O)s2)C1	903927837	NFNACYNSNYXZSH-OLZOCXBDSA-N	310.463	3.847	0	50	DHAA	
CCN(CCOc1ccc(Cl)cc1)C(=O)c1csc(C)n1	952976426	SCWIDVSBRRLAJQ-UHFFFAOYSA-N	324.833	3.646	0	50	DHAA	
O=C(c1ccc(-c2cn[nH]c2)cc1)N1CCc2ccc(Cl)cc21	1630725292	VCHNKLZELCQBPM-UHFFFAOYSA-N	323.783	3.933	0	50	DHAA	
Cc1[nH]c2ccc(-c3noc(C4CCN(C)CC4)n3)cc2c1C	1875284012	JHMUFKNPAVHJII-UHFFFAOYSA-N	310.401	3.644	0	50	DHAA	
O=C(c1ccc2ncccc2c1)N1CC2(CCC(F)(F)CC2)C1	1875297484	SDEOKRGJIZKOCE-UHFFFAOYSA-N	316.351	3.886	0	50	DHAA	
Nc1ccc2c(=N[C@@H]3C[C@@H]4c5ccccc5CC[C@@H]43)[nH]ccc2c1	1875341983	RLOUONYXYORXOQ-XUVXKRRUSA-N	315.420	3.769	0	50	DHAA	
O=C(Nc1ccsc1)c1ccc(Cl)nc1OC1CCC1	2325736687	AGCKIMKSFZNHQC-UHFFFAOYSA-N	308.790	3.980	0	50	DHAA	
CC[C@H](NCc1cnc2c(C)cccn12)C1Cc2ccccc2C1	2325859158	PXRBAWVKQGASTJ-FQEVSTJZSA-N	319.452	3.926	0	50	DHAA	
CCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1	118152	PEOUXNNUXJHVFE-UHFFFAOYSA-N	301.733	3.892	0	50	DHAA	
O=C(CCC1CCCCC1)N1CCN(c2ccccc2F)CC1	373851	GPFPGUMXHJHKAI-UHFFFAOYSA-N	318.436	3.835	0	50	DHAA	
COc1ccc(CNC(=O)[C@@H](C)Sc2ccc(C)cc2)cc1	382628	ILIRVBRVPBZLFA-CQSZACIVSA-N	315.438	3.801	0	50	DHAA	
CCN(CC)C(=O)c1cccc(-c2ccc(OC(C)=O)cc2)c1	459324	JQIZBSCBLBKOTC-UHFFFAOYSA-N	311.381	3.761	0	50	DHAA	
COc1ccc(OC)c(NC(=S)Nc2cccc(C)c2)c1	619605	RBRDZJJVWIADRG-UHFFFAOYSA-N	302.399	3.821	0	50	DHAA	
Clc1cccc(-c2nnc3sc(-c4ccncc4)nn23)c1	1016541	NQUMZAOWEVRBFP-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
CC(C)CCC[C@H](C)NC(=O)c1ccc(Br)o1	2115673	AITGBRXOLACPPZ-JTQLQIEISA-N	302.212	3.987	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2ccc(Cl)cc2OC)c1	2532632	JAOAKZVCHORJPT-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CC[C@H](C)NC(=S)Nc1cnn(Cc2ccc(Cl)cc2)c1	2793834	UJGKDYCTVJFHES-NSHDSACASA-N	322.865	3.670	0	50	DHAA	
CCC/C(=C\c1ccc(I)cc1)C(=O)O	4529008	SRESLCDMRCQZNU-CSKARUKUSA-N	316.138	3.559	0	50	DHAA	
CCCCC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1	4842430	UHXPAHDPJVAWGB-UHFFFAOYSA-N	310.397	3.997	0	50	DHAA	
CCCc1cc(-n2ccnc2C)n2ncc(-c3ccccc3)c2n1	5207814	VMUYEVCUSJYCBI-UHFFFAOYSA-N	317.396	3.843	0	50	DHAA	
CCOc1ccccc1C(=O)Oc1ccccc1NC(=O)CC	6747377	VUQCMKIUYIZHHX-UHFFFAOYSA-N	313.353	3.653	0	50	DHAA	
Cc1ccccc1C(=O)NCc1cccc(Br)c1	13327414	BFCPUCZZABVVQU-UHFFFAOYSA-N	304.187	3.688	0	50	DHAA	
CC(C)c1c(C(=O)Nc2ccccc2)nnn1-c1ccccc1	16648232	XIUSRZZSADWJHS-UHFFFAOYSA-N	306.369	3.643	0	50	DHAA	
Cc1ccc(O)c(-c2nc3c([nH]2)c(-c2ccccc2)nn3C)c1	20472687	NRMSZBZDNLBHGN-UHFFFAOYSA-N	304.353	3.644	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(F)c2)no1	43280895	JZNQWYHSAGGRML-HNNXBMFYSA-N	303.337	3.800	0	50	DHAA	
CCOc1ccc2ccccc2c1CNCCOc1ccccn1	57356046	BIXQDKWIOJEGEJ-UHFFFAOYSA-N	322.408	3.802	0	50	DHAA	
CCC12C[C@@H]3C[C@H](C1)CC(NC(=O)Nc1nnc(C)s1)(C3)C2	63833092	QCYBJKASYJTORK-RJAIZQQDSA-N	320.462	3.717	0	50	DHAA	
C=Cc1cccc(CN2CCC3(CCC(=O)N(C)CC3)CC2)c1	67847612	DBKJHDXWMFRKLL-UHFFFAOYSA-N	312.457	3.554	0	50	DHAA	
CC[C@@H](NC(=O)CCc1scnc1C)c1nc(C)c(C)s1	82120076	HPIJCLWOIJKOEB-GFCCVEGCSA-N	323.487	3.725	0	50	DHAA	
Cc1nc(C)c(C)c(NCc2cc(-c3ccc(F)cc3)no2)n1	91350950	LSSCZGRJDSIRCD-UHFFFAOYSA-N	312.348	3.808	0	50	DHAA	
CCCN1CCC(CC(=O)N(C)[C@@H](CC)c2cccnc2)CC1	95375529	UYKPUMUXSKYIEW-SFHVURJKSA-N	317.477	3.503	0	50	DHAA	
O=C(c1ccc(-c2cccc(CN3CCOCC3)c2)cc1)C1CC1	96164861	LOJBMZGHUZUOKM-UHFFFAOYSA-N	321.420	3.779	0	50	DHAA	
COC(=O)c1cccc(-c2ccc(Cl)c(C(=O)OC)c2)c1	97756986	LLLFQSMLSCBFLX-UHFFFAOYSA-N	304.729	3.580	0	50	DHAA	
Cc1cccc(-c2nnc([C@@H](C)N(C)Cc3cscn3)o2)c1	138710612	IAAZBECRDFSGAC-GFCCVEGCSA-N	314.414	3.695	0	50	DHAA	
Cc1c(C(=O)N2C[C@@H](C(=O)O)c3ccccc32)oc2ccccc12	177484437	PEGSKRHXHRXPSI-CQSZACIVSA-N	321.332	3.570	0	50	DHAA	
Cc1ccc(NCC[C@H]2CCCO2)c(OCC(F)(F)F)c1	189627626	LAQYREKLVHIZTB-GFCCVEGCSA-N	303.324	3.917	0	50	DHAA	
FC1(F)CCN(Cc2cnn(-c3cccc(Cl)c3)c2)CC1	216278998	WCUXRWPZJMEAJS-UHFFFAOYSA-N	311.763	3.757	0	50	DHAA	
O=C(COc1ccccc1Cl)N1CC[C@@H]1c1ccc(F)cc1	223069154	VHXBWPPQMJULSF-OAHLLOKOSA-N	319.763	3.832	0	50	DHAA	
Fc1cc2ncc(N3CCS[C@H]4CCCC[C@H]43)nc2cc1F	230224553	MRAPTVLXZKHGSD-CABCVRRESA-N	321.396	3.772	0	50	DHAA	
O=C1[C@@H]2[C@H](C(=O)N1c1ccc3ccccc3c1)[C@H]1C=C[C@H]2C12CC2	239038973	FFCPUXZOBLGGJA-TVFCKZIOSA-N	315.372	3.541	0	50	DHAA	
CC(C)Cn1ccc2c(OCC(=O)Nc3ccncc3)cccc21	252510288	ZGGDSFPPIXMSIL-UHFFFAOYSA-N	323.396	3.710	0	50	DHAA	
CC(C)c1n[nH]c(-c2cccc(NC(=O)[C@@H](C)n3cccc3)c2)n1	263587007	BAOYSCVIBKXIQH-CYBMUJFWSA-N	323.400	3.596	0	50	DHAA	
CN(Cc1ccc(F)cc1)Cc1cccc(C(=O)O)c1Cl	381902244	MPSQIBACONGBIF-UHFFFAOYSA-N	307.752	3.809	0	50	DHAA	
CCN(C(=O)N[C@@H](C)c1ccccc1Cl)C1CCOCC1	426712630	LHAJRMZDHMFKCN-LBPRGKRZSA-N	310.825	3.612	0	50	DHAA	
Cc1cc(C)c2cccc(OCc3nnc4n3CCCCC4)c2n1	432662731	AHBMOQJWBLQELX-UHFFFAOYSA-N	322.412	3.749	0	50	DHAA	
Cc1nn(-c2cccc(F)c2)cc1CN[C@H](C)c1cscn1	657600519	QOSCRYPFMMEVJC-GFCCVEGCSA-N	316.405	3.627	0	50	DHAA	
CC(C)Cc1ccc(C(=O)Nc2cc([C@H]3CCCO3)[nH]n2)s1	824456626	UIVDCZKPLQLDLE-CYBMUJFWSA-N	319.430	3.774	0	50	DHAA	
Nc1cc(N2CCO[C@@H](c3ccccc3Cl)C2)c(Cl)cn1	892326240	VXFDHVQXMXOOCC-CQSZACIVSA-N	324.211	3.549	0	50	DHAA	
O=C(O)c1ccc(CN2CCC[C@@H]2c2ccco2)c2ncccc12	903890640	BAXVWKVWNVCVOE-MRXNPFEDSA-N	322.364	3.863	0	50	DHAA	
c1ccc(-c2nc(CNC3CSCCSC3)cs2)cc1	952970053	HBMBQGILKPHWBC-UHFFFAOYSA-N	322.524	3.748	0	50	DHAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc2c(c1)CCCO2	952977414	NHYUDVCULPIENW-KRWDZBQOSA-N	310.397	3.630	0	50	DHAA	
Clc1ccc2nc(CN3CC[C@@H]4CCCC[C@@H]4C3)cn2c1	1321857701	IAOJGTGVRQDKKN-UONOGXRCSA-N	303.837	4.000	0	50	DHAA	
Clc1ccc2[nH]c(CNC3CSCCSC3)cc2c1	1506400184	AUQARWTXFOFZKQ-UHFFFAOYSA-N	312.891	3.760	0	50	DHAA	
CN1CC[C@@H](COc2cccc(-c3cnc4ccccc4n3)c2)C1	1775980975	FJVFQWFZOKWJIX-OAHLLOKOSA-N	319.408	3.627	0	50	DHAA	
Cc1nn(C)c(C)c1CN(C(=O)[C@H]1CC[C@@H]2CCC[C@@H]21)C(C)C	1857731892	SHWHFNIEOLTINN-ULQDDVLXSA-N	317.477	3.600	0	50	DHAA	
COC[C@@H]1CCO[C@@H]1c1nnc(-c2ccc(C(C)C)cc2)o1	1875283015	BFXKFZSUFCXBIO-GJZGRUSLSA-N	302.374	3.584	0	50	DHAA	
CC(C)C[N@@]1C[C@@H]1COc1ccc(OCc2ccccc2)cc1	1875385499	USAWJSPVJPONDR-NQIIRXRSSA-N	311.425	3.985	0	50	DHAA	
CC[C@@H]1CCO[C@@H]1c1nc(-c2c(Cl)nc3sccn23)no1	2325756949	LHGFRKILZKMBTI-APPZFPTMSA-N	324.793	3.587	0	50	DHAA	
C[C@H](NCCc1ccc2ncccc2c1)c1cnc(Cl)n1C	2325763285	KCHKHNQYIRKESM-LBPRGKRZSA-N	314.820	3.515	0	50	DHAA	
c1cc(Cc2cncc(OCCC3SCCS3)c2)ccn1	2325777644	QUBFXAZFWGXIHT-UHFFFAOYSA-N	318.467	3.642	0	50	DHAA	
CCC[C@@H](C)c1cc(=NC(=O)Nc2cc(Cl)ncc2C)[nH][nH]1	2325840553	FWWAIQDSBPXBQQ-SECBINFHSA-N	321.812	3.736	0	50	DHAA	
CCCOC(=O)c1cccc(NC(=O)CCc2ccccc2)c1	1770732	FEHNFQRVYAUGBC-UHFFFAOYSA-N	311.381	3.825	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(I)cc1	2508659	CGALRQWBJFDAKN-UHFFFAOYSA-N	319.142	3.638	0	50	DHAA	
Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3s2)c1	2749592	JDZHFJHAOAJHIW-UHFFFAOYSA-N	318.423	3.714	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)n1nc(C)c(C)c1C	2833485	KGYDMKCKNFYXGO-ZDUSSCGKSA-N	306.793	3.878	0	50	DHAA	
O=C(NCCc1cccs1)NC12CC3CC(CC(C3)C1)C2	6701708	LNFCRZBQOZLISY-UHFFFAOYSA-N	304.459	3.559	0	50	DHAA	
O=S(=O)(Nc1ccc(OC2CCCC2)cc1)c1ccccc1	10112656	ALKFJDWUVFRGRT-UHFFFAOYSA-N	317.410	3.809	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)C2CCCCC2)c1	12138451	AKMXIGMOMBQZTG-CYBMUJFWSA-N	302.418	3.734	0	50	DHAA	
O[C@@](CCCN1CCCCC1)(c1ccccc1)c1ccccn1	29557237	AMDGFYHJCHHTOS-FQEVSTJZSA-N	310.441	3.584	0	50	DHAA	
Cc1nc2ccccc2n1CCc1noc(-c2cccs2)n1	41146301	GSXHHYILYQHQSY-UHFFFAOYSA-N	310.382	3.699	0	50	DHAA	
Cc1ccsc1CN(Cc1nc(-c2ccco2)no1)C1CC1	65382011	ZNCPIBVNZBVLDG-UHFFFAOYSA-N	315.398	3.864	0	50	DHAA	
COc1ccc(OCCN[C@H](C)c2cc(F)cc(F)c2)cc1	65406188	SNWZUKCZFWUISY-GFCCVEGCSA-N	307.340	3.703	0	50	DHAA	
CN(C)Cc1csc(-c2nccn2Cc2ccsc2)c1	67739669	ZBSKCKVNNLDYGR-UHFFFAOYSA-N	303.456	3.783	0	50	DHAA	
Clc1ccc(-c2noc3c2CN(C[C@@H]2CCCO2)CC3)cc1	67771186	BAKSGHMQCJALGW-AWEZNQCLSA-N	318.804	3.532	0	50	DHAA	
Nc1ncccc1CN1CCC[C@@H]1c1nc2ccccc2s1	77517041	DWQWLLRNLYGVAN-CQSZACIVSA-N	310.426	3.611	0	50	DHAA	
CC(=O)Nc1ccc(-n2ccnc2[C@H]2CCOC(C)(C)C2)cc1	82133944	IKBYJTHAHADEST-AWEZNQCLSA-N	313.401	3.503	0	50	DHAA	
Cc1c(-c2cn(Cc3cnn(C(C)C)c3)nn2)oc2ccccc12	92066465	LZLLKBRDQIRINV-UHFFFAOYSA-N	321.384	3.825	0	50	DHAA	
Cc1nn(C)c2nc(N(C)Cc3csc(C(C)C)n3)sc12	95523462	YTLPATGREPVVBS-UHFFFAOYSA-N	321.475	3.555	0	50	DHAA	
CC(C)(C)OC(=O)N1Cc2cnc(-c3ccc(F)cc3)nc2C1	95628801	ZSZZUVBMFWOVMV-UHFFFAOYSA-N	315.348	3.533	0	50	DHAA	in-vitro
Cc1nnc(CN2CCC(Sc3ccc(Cl)cc3)CC2)o1	134854162	MYQCASKQFHTYEY-UHFFFAOYSA-N	323.849	3.788	0	50	DHAA	
O=C(Cc1cccs1)N(c1cccc(F)c1)C1CCOCC1	150944889	WHCYNMALLMLJCZ-UHFFFAOYSA-N	319.401	3.642	0	50	DHAA	
c1nc(C2CC2)sc1CNc1nnc(CC2CCCC2)o1	170592367	HESVVHMHSLKGTN-UHFFFAOYSA-N	304.419	3.748	0	50	DHAA	
Cc1cc(Cl)c(C(=O)N[C@@H](C)Cc2c(C)noc2C)cc1C	180830571	RYLUVTUDCWSHNE-NSHDSACASA-N	320.820	3.923	0	50	DHAA	
COc1cccc([C@H]2CCN2Cc2ccc(-c3ccn[nH]3)o2)c1	215980858	JDWMOOFUSUJPKF-QGZVFWFLSA-N	309.369	3.625	0	50	DHAA	
Cc1cc(C)nc(CN(C)C(=O)C[C@@H]2CCc3ccccc32)c1	216420753	KHXPVWOTUVQMTD-KRWDZBQOSA-N	308.425	3.777	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2NC(=O)c1ccc(Cl)s1	219673374	ZSTVITSRIJKQCC-MRVPVSSYSA-N	312.847	3.974	0	50	DHAA	
CC[C@H](NC(=O)c1cn(C)c2ccccc12)c1cccc(C)n1	222327014	KDOPNIKBOXCTDK-INIZCTEOSA-N	307.397	3.763	0	50	DHAA	
O=C(c1cnccn1)N1CCCc2cc(-c3ccccc3)ccc21	225475057	LRPOEPOSJLEHNJ-UHFFFAOYSA-N	315.376	3.737	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccccc2Cl)o1	237980651	VJNUFMMMDUJBML-LBPRGKRZSA-N	319.744	3.609	0	50	DHAA	
O=C(c1cccnc1)N1CCC(F)(c2cccc(Cl)c2)CC1	239667191	BPHFKFYEPIBQPB-UHFFFAOYSA-N	318.779	3.836	0	50	DHAA	
O=C([C@@H]1C[C@@H]1c1cccc(F)c1)N1CCC[C@H]1c1ccncc1	241564255	OSSWBSPCRFQXKI-KURKYZTESA-N	310.372	3.688	0	50	DHAA	
Cc1ccc2sc(C(=O)N3CCC[C@@H](N(C)C)CC3)cc2c1	290349657	FJDGHBYOJGSAKO-OAHLLOKOSA-N	316.470	3.766	0	50	DHAA	
CN(C[C@H]1CCCCO1)C(=O)Nc1cccc(-c2ccco2)c1	299777604	CJTFVOXHVDIJOH-MRXNPFEDSA-N	314.385	3.979	0	50	DHAA	
CCn1ccnc1C(=O)Nc1cc(-c2cncc(F)c2)ccc1C	366109224	DMKGPWDLQSYXCK-UHFFFAOYSA-N	324.359	3.665	0	50	DHAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@H](OC(F)F)C2)cc1	606443065	XNPKWVCUNXXUPC-AWEZNQCLSA-N	311.372	3.503	0	50	DHAA	
Cc1nn(C)cc1[C@@H](C)Nc1nnc(-c2cccc(Cl)c2)o1	892303934	PAKRSSNFRWSURB-SECBINFHSA-N	317.780	3.605	0	50	DHAA	
c1cc(CNc2cnc3[nH]ncc3c2)cc(-c2ccncc2)c1	1875309931	VISNFDMUYIXRMA-UHFFFAOYSA-N	301.353	3.632	0	50	DHAA	
Cc1cc(C)cc([C@@H](O)CN2CC[C@@]3(CCc4ccccc43)C2)c1	1875343997	AXTWIMYUOBWMIX-VXKWHMMOSA-N	321.464	3.927	0	50	DHAA	
CC1(C)C[C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)CO1	1875353861	IVWHPHUGCKUCQP-SNVBAGLBSA-N	301.308	3.849	0	50	DHAA	
CC1=C(C(=O)N2CCCC[C@H]2Cc2cc(F)ccc2F)CCO1	2325875435	RRDUTLLMQDZWCM-HNNXBMFYSA-N	321.367	3.583	0	50	DHAA	
CO[C@@H](C)c1ccc(-c2cnc3c(OC(C)C)nccn23)cc1	2356155814	NTNGLRMPXBPKPT-ZDUSSCGKSA-N	311.385	3.891	0	50	DHAA	
COc1ccc([C@@H]2CC3(OCCO3)C3(CCCCC3)O2)cc1	77076	LQTPQQCWRGNYFW-INIZCTEOSA-N	304.386	3.603	0	50	DHAA	
O=C(O)c1ccccc1-c1cc(=O)c2cc(Cl)ccc2o1	148650	HEJINZSBKHSUMR-UHFFFAOYSA-N	300.697	3.812	0	50	DHAA	
CC(=O)Nc1c(NCc2ccccc2)c2ccccc2sc1=O	247614	AVBRGTGKDWFYOL-UHFFFAOYSA-N	324.405	3.832	0	50	DHAA	
c1ccc2c(OCc3nc(-c4ccncc4)no3)cccc2c1	259641	ARYMGNBODQWNST-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
CCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1	274080	FQQVNCVKUHJUFM-UHFFFAOYSA-N	307.353	3.859	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2ccc3nccnc3c2)cc1	303121	CJZDEQNTXMKDDB-UHFFFAOYSA-N	308.341	3.673	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2ccc(F)cc2)c(C)c1C	528973	GJUCAVHSIPEIGQ-UHFFFAOYSA-N	323.389	3.642	0	50	DHAA	
COc1ccccc1CC(=O)Nc1nc2c(C)cccc2s1	1049195	XRZGPPCLHCNLRW-UHFFFAOYSA-N	312.394	3.795	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=S)NCc1ccccc1	4827841	KEUPLQBCWQMAOO-UHFFFAOYSA-N	308.406	3.776	0	50	DHAA	
c1ccc(COc2ccccc2OCCCn2ccnc2)cc1	4842378	DFIDSQBRBDCOLQ-UHFFFAOYSA-N	308.381	3.931	0	50	DHAA	
O=c1[nH]c2ccc(NCc3cccc(Cl)c3Cl)cc2[nH]1	4935056	ZVHDWZVPGVWKMI-UHFFFAOYSA-N	308.168	3.775	0	50	DHAA	
COc1ccc(Cc2noc(-c3ccccc3C)n2)cc1OC	5101258	CKFODJFFDOQDFQ-UHFFFAOYSA-N	310.353	3.653	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccccc2Br)C1	13746102	OESNGRAKCJNRDJ-GHMZBOCLSA-N	311.223	3.959	0	50	DHAA	
COc1cc(-c2nc3cnn(C4CCCCC4)c3[nH]2)ccc1O	19799040	JLFXDTPTPNMMHA-UHFFFAOYSA-N	312.373	3.646	0	50	DHAA	
O=C(NCCc1cccnc1)N(Cc1ccccc1)CC1CCC1	66000246	ALJKHJLAPCZVMK-UHFFFAOYSA-N	323.440	3.636	0	50	DHAA	
C[C@@H]1C[C@H](Nc2ccccc2OCC(F)(F)F)CCN1C	127858507	XCCGGIRRAMMMSR-VXGBXAGGSA-N	302.340	3.522	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2cccc(C)c2Cl)c1	168690243	DZCRJTOKNUVSOV-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
Cc1nsc(N[C@H](C(=O)Nc2ccccc2)c2ccccc2)n1	170061320	ZEEGMMNKPIOTFC-HNNXBMFYSA-N	324.409	3.638	0	50	DHAA	
c1ccc(-c2csc3ncnc(N4CCCOCC4)c23)cc1	170599671	GPKJPMIOHJTDDY-UHFFFAOYSA-N	311.410	3.585	0	50	DHAA	
COc1ccc2nc(CN3CC[C@H](OCC(C)C)C3)sc2c1	187164019	IGPCRUNEZNQUFD-AWEZNQCLSA-N	320.458	3.552	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2c(C)nc3ccccn23)cs1	215511754	FBIPRRBAHGRISK-UHFFFAOYSA-N	313.426	3.539	0	50	DHAA	
CSCC1CCN(C(=O)c2ccc3oc(C)cc3c2)CC1	216015081	IHALOQMUFHCEQB-UHFFFAOYSA-N	303.427	3.956	0	50	DHAA	
C[C@H](Sc1ccccc1)C(=O)N[C@H](C)c1cccc(O)c1	225445487	ZNVLUXRMYVIEJJ-OLZOCXBDSA-N	301.411	3.750	0	50	DHAA	
CC(C)[C@H](Nc1ncnc2c1oc1ccccc12)c1ncc[nH]1	225814695	WTGZOVVUXNYQHA-ZDUSSCGKSA-N	307.357	3.908	0	50	DHAA	
Cc1ncc(CNCCc2c[nH]c3cc(Cl)ccc23)s1	237856349	XYZDOJLMVCCCEJ-UHFFFAOYSA-N	305.834	3.919	0	50	DHAA	
COCCN(C)C(=O)c1cccc(-c2ccc(SC)cc2)c1	299784555	MJIOLUISXNVQOH-UHFFFAOYSA-N	315.438	3.794	0	50	DHAA	
CCc1ccc(C(=O)N[C@@H](c2cccc(C)n2)C2CC2)s1	299798806	VXOGNMDDKYSPHN-MRXNPFEDSA-N	300.427	3.895	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)N[C@@H](c1nccn1C)C(C)C	299799749	ZWELPBQYRHPIRO-CQSZACIVSA-N	305.809	3.509	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc(C(C)=O)c(C)nc1C)[C@@H](C)CC	331113226	JIWYURCIVGSTSA-RYUDHWBXSA-N	304.434	3.940	0	50	DHAA	
C[C@@H]1CCC[C@H]1c1nc(-c2cncc(Br)c2)no1	408227701	YHVCURSVIQXLPN-LDYMZIIASA-N	308.179	3.798	0	50	DHAA	
COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1C	408700694	KJZSXBWDFPVTIT-UHFFFAOYSA-N	319.426	3.928	0	50	DHAA	
Nc1cc(CN2CCCC[C@H]2c2ccc(Cl)cc2)ccn1	411799012	VWKUHPYAQATFLI-INIZCTEOSA-N	301.821	4.044	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)NCCCOC2CCCC2)cc1	499461714	ZDUMSHCRXHMHCL-OAHLLOKOSA-N	321.486	3.941	0	50	DHAA	
CC1(C)[C@@H](CNC(=O)NCc2cccc3ccsc23)C1(F)F	661349605	NHRIDECXOSPLOY-GFCCVEGCSA-N	324.396	3.992	0	50	DHAA	
C[C@H](c1ccncc1)N(C)Cc1cnc(-c2cccs2)nc1	952869019	KTNUNJMCCHIEOC-CYBMUJFWSA-N	310.426	3.793	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(-c3nncn3C)c2C)c1C	952972805	WJSZEJJFVNPZBK-UHFFFAOYSA-N	320.396	3.660	0	50	DHAA	
Cc1cccc(OCCCN(C)C(=O)N[C@H]2C[C@@H]3CC[C@H]2C3)c1	1565515919	JUVMRSZVEUJYKH-RYRKJORJSA-N	316.445	3.594	0	50	DHAA	
COc1c(F)cccc1-c1nccn1-c1ccc2c(c1)COC2	1772818682	JPHGSLMFCYJJKY-UHFFFAOYSA-N	310.328	3.717	0	50	DHAA	
C[C@H](NC(=O)C[C@@H](C)c1ccc(F)cc1)[C@@H](N)c1ccccc1	1875307188	WRVBDPPPACQASC-BIENJYKASA-N	314.404	3.524	0	50	DHAA	
Cc1ccc(-c2cnn(-c3cccc(C(F)(F)F)n3)c2)c(C)n1	1875317713	AISVNDZBYMZXQR-UHFFFAOYSA-N	318.302	3.965	0	50	DHAA	
CCc1ccc(N2C[C@H](c3nc4ccccc4[nH]3)CC2=O)cc1	251980	LJSQISICJQVUDQ-CQSZACIVSA-N	305.381	3.646	0	50	DHAA	
O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2	461497	SXNWTVXRNMIINH-UHFFFAOYSA-N	324.163	3.652	0	50	DHAA	
O=C(Nc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1	475828	ZUQXPRZKDPWHFM-UHFFFAOYSA-N	315.804	3.694	0	50	DHAA	
COc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1	554516	JFXLRGTUVBKOJG-UHFFFAOYSA-N	308.366	3.528	0	50	DHAA	
O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(F)cc1	794808	YIJGBRZFVVRNKX-UHFFFAOYSA-N	313.353	3.688	0	50	DHAA	
CSc1ccc(NC(=S)NC(=O)c2ccccc2)cc1	1405840	AWENPGVEOVOLRY-UHFFFAOYSA-N	302.424	3.535	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc2ccccc12	2585847	YDSAGJMVVUBPOK-OAHLLOKOSA-N	315.369	3.880	0	50	DHAA	in-vitro
COc1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1	2774510	AKWMEJZBPQAAGX-UHFFFAOYSA-N	317.213	3.643	0	50	DHAA	
Cc1ccc(NC(=O)OC[C@H]2CCCN3CCCC[C@H]23)cc1	4577404	YCRSHLANMADACD-NVXWUHKLSA-N	302.418	3.808	0	50	DHAA	
Cc1ccccc1CN1CCC(N2C[C@H](C)C[C@@H](C)C2)CC1	4745698	DJMARARVQRPHAU-IAGOWNOFSA-N	300.490	3.937	0	50	DHAA	
Fc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1	4784671	KQFMEJCZBZSLCR-UHFFFAOYSA-N	302.359	3.720	0	50	DHAA	
C[C@]12[C@@H](O)C=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	4896203	SJDLTXFILISTBP-DVEALZNXSA-N	304.474	3.917	0	50	DHAA	biogenic,in-vitro
CSc1ccccc1C(=O)NCCSc1ccccc1	6690929	ZACQZPFYAPCEBH-UHFFFAOYSA-N	303.452	3.931	0	50	DHAA	
CCCc1cc(C(=O)Nc2cccc(NC(C)=O)c2)cs1	13326804	WIUOCMNAKFBNQF-UHFFFAOYSA-N	302.399	3.911	0	50	DHAA	
COc1ccccc1NC(=O)c1cc(Br)cs1	13328046	YEXAGYNTBVCPEW-UHFFFAOYSA-N	312.188	3.772	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN(Cc2nc(CC3CC3)no2)C1	23338487	DOTVOVWLDYGGKS-INIZCTEOSA-N	311.429	3.710	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2ccc3[nH]ccc3c2)c1	55575595	OQFDEYVNZZIVKR-CQSZACIVSA-N	307.397	3.575	0	50	DHAA	
C[C@@H](NCc1ccc(Cl)c(Cl)c1)C(=O)NC1CCCC1	65386693	QTRLGIPKYKBXLP-SNVBAGLBSA-N	315.244	3.530	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)NC2(c3ccccc3)CC2)c1	72409747	QVPWLYXUMVHHHD-UHFFFAOYSA-N	323.436	3.809	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)Nc3ccccc3)cc2)nn1	72437489	HNAVDXOURMWMON-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
COCCC[C@@H]1CCCN(Cc2cc3cc(F)ccc3n2C)C1	77460015	DBIYYNAMCIPKTQ-HNNXBMFYSA-N	318.436	3.956	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)NCc1ccc(Cl)s1	91416792	GHKIHAXGLURAMS-UHFFFAOYSA-N	311.838	3.671	0	50	DHAA	
Cc1nc([C@H](C)N(C)C(=O)CN2CCCCCCC2)c(C)s1	91873353	MACBEUGRVNMNOG-ZDUSSCGKSA-N	323.506	3.545	0	50	DHAA	
O=C(Nc1cccc(Br)c1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	101597499	RRTYUZZLOYHJFR-RBJBARPLSA-N	306.203	3.680	0	50	DHAA	
CC(=O)O[C@]1(c2ccc(C)cc2)CN2CC[C@H]1c1ccccc12	104392591	RWBAZXTVZIDBPZ-ICSRJNTNSA-N	307.393	3.761	0	50	DHAA	
COCC[C@@H]1CCCCN(CCCOc2ccccc2C)C1	170597100	KIUQRTOHXBMCGH-SFHVURJKSA-N	305.462	3.903	0	50	DHAA	
Cc1c(NCc2nccn2-c2ccccc2)cccc1N(C)C	170611886	XWWVGQDVFAKDAS-UHFFFAOYSA-N	306.413	3.859	0	50	DHAA	
CC1(C)CCC[C@@H](C(=O)NCc2nc(C(F)(F)F)cs2)C1	178949598	FGZRTZAWFAUUCS-SECBINFHSA-N	320.380	3.995	0	50	DHAA	
O=C(NCc1ccn(C2CCCC2)n1)N[C@H]1CC12CCCCC2	180419570	ZXJCFWFVMHFRBY-INIZCTEOSA-N	316.449	3.520	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)c1ncncc1Cl	221930123	GCBPSWZRRPSZDC-YRGRVCCFSA-N	315.804	3.537	0	50	DHAA	
O=C([C@@H]1CCCc2cccnc21)N1CCSc2ccccc21	242048024	VSAISUMTAHTJJW-CQSZACIVSA-N	310.422	3.640	0	50	DHAA	
Cc1cc([C@@H]2CCCN(C(=O)[C@H]3C[C@H]3C3CCCCC3)C2)n[nH]1	299753978	CSBFEQSMTYBOKA-IKGGRYGDSA-N	315.461	3.641	0	50	DHAA	
O=C(c1cccc(-c2nccs2)c1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	299801073	XPNDBSGUJUQOSK-AZQPONJRSA-N	324.449	3.928	0	50	DHAA	
C[C@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1ccn(C)n1	414115337	UXOJKYDUSPAZIU-AWEZNQCLSA-N	321.428	3.793	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2C[C@H](CN(Cc3ccccc3)C2)c2ccccc21	665887160	GEDUJKKTXUQVAR-MBOZVWFJSA-N	321.420	3.864	0	50	DHAA	
CCN(C)[C@H](C)c1nc(C)nn1-c1cc(Cl)ccc1Cl	952869132	DGCDXOWNWHMDOK-SECBINFHSA-N	313.232	3.895	0	50	DHAA	
C=CC(=O)Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1	1875261420	PZQKJSAOARAAGI-UHFFFAOYSA-N	306.793	3.527	0	50	DHAA	
Cc1ccc2c(c1)[C@H](C(=O)Nc1ccc(C[C@H](C)C(=O)O)cc1)C2	1875268941	LYZRODUVUBKUPR-SCLBCKFNSA-N	323.392	3.537	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)C3CC4(CC4)C3)[C@H]2C)cc1F	1875298102	OGMOBVGAJHYFPP-SWLSCSKDSA-N	317.404	3.729	0	50	DHAA	
Cc1ncnc(C)c1CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C	2325865471	DICDOEIZMCLZSP-RDJZCZTQSA-N	314.429	3.562	0	50	DHAA	
COc1nccn2c(-c3ccc([C@H](C)N4CCCC4)cc3)cnc12	2356157903	WXPCLHOEWGJVQL-AWEZNQCLSA-N	322.412	3.562	0	50	DHAA	
CSc1cccc(NC(=O)c2cncc(Br)c2)c1	32709	GZUCTFVNWJXAQN-UHFFFAOYSA-N	323.215	3.818	0	50	DHAA	
COc1cc(OC)c(OC)cc1CNc1cc(C)cc(C)c1	263055	NWHGRNZSMLUNJO-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3	267208	JMMOIYLVWJFEIS-UHFFFAOYSA-N	312.485	3.986	0	50	DHAA	
COc1ccccc1/C=C/C(=O)N1CC[C@H](c2ccccc2)C1	315424	UUFRJDDZKSOSMN-DXRVJIQQSA-N	307.393	3.725	0	50	DHAA	
C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	349979	SANMOUMDLDARRP-ZDUSSCGKSA-N	323.845	3.640	0	50	DHAA	
O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccs1	528017	BEOQKSZRKHUMCP-UHFFFAOYSA-N	300.427	3.986	0	50	DHAA	
Cc1cc(CSc2ccccc2)ccc1NS(C)(=O)=O	859136	XFDXBEIJOMEDBH-UHFFFAOYSA-N	307.440	3.659	0	50	DHAA	
Cc1ccc(OCCCCn2ncc3ccccc3c2=O)c(C)c1	3000600	WNULLNFZMULIMA-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CC(C)c1cc(CN2CCC(C(=O)O)CC2)cc(C(C)C)c1O	4038419	ZDWFKVOCKKVZCL-UHFFFAOYSA-N	319.445	3.936	0	50	DHAA	
CCOc1ccc(Cl)cc1-c1nc2ccccc2c(=O)o1	4512069	UCAFMMKSOMKRBG-UHFFFAOYSA-N	301.729	3.907	0	50	DHAA	
COc1ccc(-c2n[nH]c(SCc3ccc(F)cc3)n2)cc1	5910983	GDKKOJOHJGDGGK-UHFFFAOYSA-N	315.373	3.912	0	50	DHAA	
O=C(Nc1ccc(OCCOc2ccccc2)cc1)c1ccco1	6746659	PMZJTGPASFVLAB-UHFFFAOYSA-N	323.348	3.990	0	50	DHAA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccsc1)CC(=O)N2	65362767	SELAXDBBADPHFR-AWEZNQCLSA-N	309.394	3.716	0	50	DHAA	
CCOc1c(CN[C@H]2CCc3ccccc3C2)cccc1OC	65503478	DUEQVUGEXKRHME-SFHVURJKSA-N	311.425	3.741	0	50	DHAA	
Cc1csc(N(C)CC2CCN(Cc3ccccc3)CC2)n1	77407397	KTGKBOPOIHDBHT-UHFFFAOYSA-N	315.486	3.800	0	50	DHAA	
c1csc(CC[C@H]2CCCCN2Cc2noc(C3CC3)n2)c1	77565359	OJFYHBQLDBUFGC-CQSZACIVSA-N	317.458	3.996	0	50	DHAA	
O=C(CC[C@H]1CCCCO1)N1CC=C(c2cccs2)CC1	117721150	KEOTVLADETXLBE-OAHLLOKOSA-N	305.443	3.713	0	50	DHAA	
CCc1c[nH]c(SCc2noc(Cc3ccccc3C)n2)n1	128975569	VYYUDQXZZKDFAK-UHFFFAOYSA-N	314.414	3.547	0	50	DHAA	
Cc1ocnc1CNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3	134409539	ALZSMOHFQSUVBF-NSHDSACASA-N	323.396	3.519	0	50	DHAA	
Oc1ccc(Nc2nc(Nc3ccc(F)cc3)ncc2F)cc1	170621839	IBDPADLWBHPNML-UHFFFAOYSA-N	314.295	3.948	0	50	DHAA	
Cc1c([C@@H](C)NC(=O)[C@@](C)(N)c2ccccc2)oc2ccccc12	195250434	ROBRQKIKNRNHKT-VLIAUNLRSA-N	322.408	3.793	0	50	DHAA	
CCN(Cc1cccnc1)Cc1cnc(C2CCCCC2)nc1	216301655	QTQLQJCIDOLJJO-UHFFFAOYSA-N	310.445	3.941	0	50	DHAA	
CCCCN(Cc1sccc1C)C(=O)[C@H]1CC[C@@H](O)CC1	243892342	AGMGIQZQALWTMG-GASCZTMLSA-N	309.475	3.736	0	50	DHAA	
CCc1noc([C@@H]2[C@H]3CC[C@H]4[C@@H](CC[C@H]32)C4(Cl)Cl)n1	243900900	AXJUXMMNIGGKBT-QPJWQJBDSA-N	301.217	3.956	0	50	DHAA	
Cc1c(C(=O)N2CCC[C@@H]([C@@H](C)N)C2)oc2ccc(Cl)cc12	269296371	VZDBZZIDDKUOBW-VXGBXAGGSA-N	320.820	3.594	0	50	DHAA	
C[C@@H](OC1CCCCCC1)c1nc(Cc2cccnc2)no1	273761186	QCKSODKOANFXIR-CYBMUJFWSA-N	301.390	3.856	0	50	DHAA	
CC(C)c1nc2c([nH]1)C[C@H](C(=O)NCCC1=CCCCC1)CC2	299751007	PDBDAVWAHOHXTJ-OAHLLOKOSA-N	315.461	3.645	0	50	DHAA	
CCOc1cccc2cc([C@@H](C)NC3CCN(OC)CC3)oc12	421877407	LSYWBPUCBFNSAK-CYBMUJFWSA-N	318.417	3.508	0	50	DHAA	
C[C@H]1C[C@H](C)CC[C@H]1NC(=O)c1ccc(-c2cc[nH]n2)s1	431844351	DNXKMLJDOYLTCM-GRYCIOLGSA-N	303.431	3.693	0	50	DHAA	
Cc1nc(C)c(-c2cc(F)ccc2OC[C@H]2CCOC2)s1	685942615	YCLLCQXHRYENJT-LBPRGKRZSA-N	307.390	3.981	0	50	DHAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)C1CCCCC1	827726870	ROGYXSOJBORAIB-HNNXBMFYSA-N	303.402	3.763	0	50	DHAA	
Cc1cc(F)cc(C(=O)NCCc2coc(-c3ccccc3)n2)c1	1318731230	LZPRCNYXCHVRQO-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
Cc1cccc(CN(CCc2cccc(C)n2)C[C@@H]2CCCO2)c1	1529098853	MQVAMHVRJSEZND-NRFANRHFSA-N	324.468	3.922	0	50	DHAA	
C[C@@H](NCc1nc(-c2cccc(Cl)c2)cs1)[C@@H](C)C(=O)O	1857530555	CYUSVWMNROTWEQ-NXEZZACHSA-N	324.833	3.662	0	50	DHAA	
Cc1nc(CCc2nc(-c3ccc(C(C)C)cc3)no2)[nH]c1C	1875281259	YOQKMCNKXSYCHH-UHFFFAOYSA-N	310.401	3.985	0	50	DHAA	
C=CC(=O)N(CCc1nccs1)Cc1ccc(C2CC2)cc1	1875374298	JIIBVBGVDIUOKG-UHFFFAOYSA-N	312.438	3.778	0	50	DHAA	
O=C1CCc2c1cccc2-c1cccc(OCCn2ccnc2)c1	2325855293	RCDJHTUZCVXPCG-UHFFFAOYSA-N	318.376	3.758	0	50	DHAA	
O=C(NCC[C@H]1CCc2ccccc21)c1cnc2c(c1)CCCC2	2325863982	BVZUTVQFYVALFD-MRXNPFEDSA-N	320.436	3.810	0	50	DHAA	
C[C@@H](CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C)c1cnn(C)c1	2325866058	ZIPANYMJBJRTRN-JQFCIGGWSA-N	316.445	3.839	0	50	DHAA	
CCOC(=O)CCSc1nc(C)c2cc(C)c(C)cc2n1	69402	SJKCLIUERSCZAI-UHFFFAOYSA-N	304.415	3.600	0	50	DHAA	
O=c1c(-c2cscn2)c(C(F)(F)F)oc2cc(O)ccc12	178199	KLIDJCBNMODNGW-UHFFFAOYSA-N	313.256	3.641	0	50	DHAA	
Cc1cc(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)n1	434266	PDUDPXZEQCFLNN-UHFFFAOYSA-N	305.337	3.894	0	50	DHAA	
CC[C@@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3	456432	UADQASVQSHCCOG-SFHVURJKSA-N	312.438	3.630	0	50	DHAA	
COc1cccc(C(=O)Nc2ccccc2N2CCCCC2)c1	463590	SYUNZPMPYVFADJ-UHFFFAOYSA-N	310.397	3.938	0	50	DHAA	
O=C(Nc1nnc(Cc2ccccc2)s1)c1cccc(F)c1	616812	YXUODPFCYZERHF-UHFFFAOYSA-N	313.357	3.520	0	50	DHAA	
CCCOC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1	1771916	MKEPKHSJEFBBLX-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
CCOC(=O)Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1	1977889	KTNZGCLYUNJFQF-UHFFFAOYSA-N	310.305	3.995	0	50	DHAA	
CCCOc1ccccc1/C=C1\N=C(c2cccs2)OC1=O	2259448	ZOGDQWPSCFDKRQ-QBFSEMIESA-N	313.378	3.881	0	50	DHAA	
O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1	2465649	BSOCNPHSDVMLHR-UHFFFAOYSA-N	310.378	3.602	0	50	DHAA	
Cc1noc(C)c1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2	5443866	OUMFGHOHCXVQHD-QLFDAEIZSA-N	302.418	3.626	0	50	DHAA	
O=C(NCc1ccccc1Br)Nc1ccccc1F	6731103	NJORHYAAXAVTDO-UHFFFAOYSA-N	323.165	3.910	0	50	DHAA	
CSc1ccccc1NC(=O)[C@@H]1CC(C)=C(C)C[C@H]1C(=O)O	6740960	OCBCKOSBGMUYDI-CHWSQXEVSA-N	319.426	3.794	0	50	DHAA	
Cc1ccc2c(CC(=O)Nc3ccc(Cl)cn3)coc2c1	6759790	RROKWXXYNBBMRK-UHFFFAOYSA-N	300.745	3.971	0	50	DHAA	
O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCC2)cc1	10330740	PFAWFMGDSIDFCJ-UHFFFAOYSA-N	316.351	3.813	0	50	DHAA	
CCCCC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	13331830	GAGMOTANCKWYDZ-UHFFFAOYSA-N	315.244	3.832	0	50	DHAA	
CC[C@@H]1CN(Cc2ccsc2)Cc2cc(OC)ccc2O1	14994087	GQAFMSBNPJFTPG-OAHLLOKOSA-N	303.427	3.930	0	50	DHAA	
S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1	19909326	QFVAWNPSRQWSDU-UHFFFAOYSA-N	314.479	3.938	0	50	DHAA	in-man
Cc1c[nH]c(CN(C)C(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)n1	55358342	ZHDIQZXHSRUIKN-KOCGSPDRSA-N	315.461	3.673	0	50	DHAA	
COCc1nn2c(-c3ccncc3)ccnc2c1-c1ccccc1	67630698	ZTUGDQJKPHBNKO-UHFFFAOYSA-N	316.364	3.605	0	50	DHAA	
CCOC(=O)C[C@H]1CCCCN1C(=O)c1ccc(C(C)C)cc1	77524673	IGBNMZZBHSROBF-QGZVFWFLSA-N	317.429	3.758	0	50	DHAA	
COc1cc2ncnc(Cl)c2cc1OCc1ccccc1	90529507	RQNQROBHHNEDMF-UHFFFAOYSA-N	300.745	3.871	0	50	DHAA	
Cc1nccn1CC[C@@H](Nc1nnc(C2CC2)o1)c1ccccc1	91745753	FGRYEIQCRILBKH-MRXNPFEDSA-N	323.400	3.695	0	50	DHAA	
CCO[C@@H]1C[C@H](NC(=O)c2ccc(-n3cccc3)cc2)C12CCC2	170638827	JUGCMNMHORZNMY-ZWKOTPCHSA-N	324.424	3.555	0	50	DHAA	
C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)N1CCC(OCC2CC2)CC1	170652248	HUBYIENWHRNAPS-RHSMWYFYSA-N	322.493	3.802	0	50	DHAA	
Cc1ccccc1[C@@H](NCc1nnc(C2CC2)n1C)C(C)(C)C	180083511	UVBSZCRPFUBGPW-QGZVFWFLSA-N	312.461	3.878	0	50	DHAA	
CCCCN(Cc1ccncc1)C(=O)c1sc(C)nc1CC	216493579	YZLKRMSONYLVLJ-UHFFFAOYSA-N	317.458	3.851	0	50	DHAA	
CS[C@@H]1CCC[C@H]1N(C)Cc1ccccc1-n1cccn1	221702768	HQKWLGOITZYIKZ-IAGOWNOFSA-N	301.459	3.588	0	50	DHAA	
CCC[C@H]1CN(C(=O)c2ccc(CC(C)C)cc2)C[C@@H]1N(C)C	221969346	YTFDVLZCWUGXRN-OALUTQOASA-N	316.489	3.687	0	50	DHAA	
C[C@@H](O)CCc1ccc(OCc2cc(C(C)(C)C)on2)cc1	253419419	MYXZMUTUYLHWHF-CYBMUJFWSA-N	303.402	3.865	0	50	DHAA	
c1ccc([C@H]2OCC[C@@H]2CNCc2csc(C3CC3)n2)cc1	328617215	CMHJHZKWQYIPQC-NVXWUHKLSA-N	314.454	3.888	0	50	DHAA	
CC(C)[C@]1(C)C[C@@H]1NC(=O)N[C@@H]1CCOC2(CCCCC2)C1	333997471	OVRVQCSUPDVHRX-VYDXJSESSA-N	308.466	3.602	0	50	DHAA	
Cc1cc(NC(=O)c2c[nH]nc2-c2ccccc2)cc2n[nH]cc12	347546637	RVPGFQPUCYDYDI-UHFFFAOYSA-N	317.352	3.514	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)c2ccc(-c3sccc3C)cc2)C1	426722433	MHKGHXWMFAYUPW-MRXNPFEDSA-N	315.438	3.975	0	50	DHAA	
C[C@H](NC(=O)C1(C(F)(F)F)CCC1)c1ccc(Cl)cn1	450956754	HCONJFSHAVDIIV-QMMMGPOBSA-N	306.715	3.645	0	50	DHAA	
CCn1cc(CN[C@@H](C)CCc2c[nH]c3ccccc23)c(C)n1	534655923	TUFGZYIAJZKICD-AWEZNQCLSA-N	310.445	3.804	0	50	DHAA	
Cc1ccc(Cl)c(C(=O)N2CCCC3(CCOCC3)C2)c1	670447720	JRYLNYCLENPGQW-UHFFFAOYSA-N	307.821	3.681	0	50	DHAA	
CCCCn1nc(-c2c[nH]c3ccccc23)nc1[C@@H](O)C(C)C	822888907	WNOSZTLUEWPBAP-INIZCTEOSA-N	312.417	3.916	0	50	DHAA	
Cc1cc(C)c(CN(C)Cc2nccs2)c(-n2cccn2)c1	823701092	OPEWYZPYKXRICF-UHFFFAOYSA-N	312.442	3.578	0	50	DHAA	
Cc1nc(COC(=O)c2cccc(N3CCCC3)c2)c(C)s1	850247437	GDHOOGITRQFRKK-UHFFFAOYSA-N	316.426	3.717	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)NCc1nc(C)c(C)[nH]1	934422697	AIOMXNUTGPVDMM-UHFFFAOYSA-N	323.396	3.508	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@@H](c1ccccc1)C1CC1	1775996447	NUFRRFZUPPAXHC-KRWDZBQOSA-N	306.369	3.836	0	50	DHAA	
Oc1ncnc2scc(-c3cccc(Br)c3)c12	1857529914	FZIGIGFELKOZOH-UHFFFAOYSA-N	307.172	3.826	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cccn2C2CC2)C[C@H](C(C)C)O1	1857727044	JVZWVUNCMTUZLJ-SJLPKXTDSA-N	318.461	3.879	0	50	DHAA	
CC(C)c1ccc(-c2nc(-c3cnc4c(c3)OCCO4)no2)cc1	1875353691	CLGQERDZMUHGOR-UHFFFAOYSA-N	323.352	3.693	0	50	DHAA	
Cc1cc2nc(Cl)[nH]c(=N[C@H](C)Cc3ccncc3)c2s1	1875356410	JSMJLHGFPBFTTR-SECBINFHSA-N	318.833	3.513	0	50	DHAA	
CC(C)COc1ncccc1C(=O)O[C@@H]1CC2CCC1CC2	1875357849	YXYLHALYSAJQHK-ZBCRRDGASA-N	303.402	3.852	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1ccccc1F	2325742230	WYBUQODDQLYRJW-JKSUJKDBSA-N	301.405	3.636	0	50	DHAA	
COc1ccc2c(N(C)Cc3cc(C(C)(C)C)n[nH]3)ccnc2c1	2325859141	PMEQOFPOVCDXKV-UHFFFAOYSA-N	324.428	3.900	0	50	DHAA	
COc1ccc(OC)c(C(=O)c2coc3ccc(OC)cc23)c1	50573	DHAXLZVOCYIADN-UHFFFAOYSA-N	312.321	3.690	0	50	DHAA	
O=C(O)C1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1	194731	FKWFXZSYVLLCLG-UHFFFAOYSA-N	322.817	3.765	0	50	DHAA	
Cc1cc(C)nc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1	473935	HTSOYOLKJQGFBN-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
Cc1cccc(OCCCn2c(CO)nc3ccccc32)c1C	1926869	QGLDSVKGYUPXFK-UHFFFAOYSA-N	310.397	3.615	0	50	DHAA	
Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(OC(C)C)cc1	2845495	NGYDJAXSNPRMJB-UHFFFAOYSA-N	309.365	3.512	0	50	DHAA	
CCN(Cc1c[nH]nc1-c1ccc(C)c(C)c1)C[C@@H]1CCCO1	11819799	UUBIODINCSCANT-SFHVURJKSA-N	313.445	3.694	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)C2CCCCC2)c1	12138452	AKMXIGMOMBQZTG-ZDUSSCGKSA-N	302.418	3.734	0	50	DHAA	
Cc1ccc(-n2nnc(-c3nnc(-c4ccco4)o3)c2C)cc1C	12274022	RZMULNWKHCSYTI-UHFFFAOYSA-N	321.340	3.503	0	50	DHAA	
O=C(c1cc(-c2ccccc2)no1)N1CCC[C@@H]1c1ccco1	15835893	SUGNSRDRGXPZRF-OAHLLOKOSA-N	308.337	3.912	0	50	DHAA	
CCc1c(-c2nc(Cc3ccccn3)no2)[nH]c2ccccc12	20999445	KBHUEIKWOIMHDF-UHFFFAOYSA-N	304.353	3.766	0	50	DHAA	
Cc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(CC(C)C)C3)n2)cc1C	23192290	FHHDHAJXXTVOGO-MRXNPFEDSA-N	311.429	3.665	0	50	DHAA	
COCCN(Cc1ccc(C)cc1)Cc1ccc(Cl)nc1	55385122	ZEBRXAAQBLEDNY-UHFFFAOYSA-N	304.821	3.692	0	50	DHAA	
Cc1cnc(Cn2ccnc2-c2cccc(-c3ccco3)c2)cn1	71388689	PEWHBSTUOKQJFH-UHFFFAOYSA-N	316.364	3.957	0	50	DHAA	
c1cc(-c2nccn2CC[C@H]2CCCCO2)cc(-n2cccn2)c1	71662140	GGUWDDGHQUXMQG-GOSISDBHSA-N	322.412	3.695	0	50	DHAA	
COC[C@@](O)(c1ccccc1)[C@H](c1ccccc1)c1ccccn1	71767153	VBIZCWZPGGDLKZ-NHCUHLMSSA-N	319.404	3.748	0	50	DHAA	
CO[C@H](C(=O)N(C)Cc1cccc2ncccc12)c1ccccc1	77542125	FGYUOUBAMKEMPI-IBGZPJMESA-N	320.392	3.581	0	50	DHAA	
CO[C@H](C)C(=O)Nc1cccc(NCc2ccc(Cl)s2)c1	121623676	YJCDPFWIDXVFTF-SNVBAGLBSA-N	324.833	3.987	0	50	DHAA	
O=C(c1noc2c1CCCCC2)N1CCC[C@@H]1C1CCCC1	129368277	QJCDSRGUKRIESV-OAHLLOKOSA-N	302.418	3.738	0	50	DHAA	
Cc1cc([C@H](C)NC(=O)N2CCc3ccc(F)cc3C2)c(C)o1	153937122	OCODRMOEQIWDGB-LBPRGKRZSA-N	316.376	3.864	0	50	DHAA	
CC(C)n1ccc2ccc(C(=O)N[C@H]3CCOC(C)(C)C3)cc21	170625027	NIVRWAIMYXEISI-INIZCTEOSA-N	314.429	3.910	0	50	DHAA	
C[C@H]1[C@H](c2ccccc2)CCN1C(=O)/C=C/c1cccc(C#N)c1	175718336	RFZAXTPLFSBZPF-FQEHLOLLSA-N	316.404	3.976	0	50	DHAA	
Cc1nc2ccccc2n1CCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	241590467	PFDDXHSLZQMFRU-ZQOJQMTGSA-N	309.457	3.759	0	50	DHAA	
C[C@H](c1ccccc1Cl)N(C(=O)[C@H]1CC[C@H](N)C1)C1CC1	262632045	XCXBACQGNHRYGS-AGIUHOORSA-N	306.837	3.519	0	50	DHAA	
Fc1cc(F)c(Br)c(Br)c1S	263623440	HMMYAYGURXHFAM-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CCCc1ncncc1C(=O)NC1(c2ccccc2Cl)CC1	299784619	KCYMQJRXEPPTGD-UHFFFAOYSA-N	315.804	3.502	0	50	DHAA	
O=C(c1cccnc1C(F)(F)F)N1CC[C@H]1c1ccccc1F	328588824	QYJDYXYLKZHZFY-ZDUSSCGKSA-N	324.277	3.827	0	50	DHAA	
C=CC(=O)N(Cc1ccccc1)[C@H]1CCOc2ccc(OC)cc21	328600294	WPVOLBYLPSGDOA-SFHVURJKSA-N	323.392	3.734	0	50	DHAA	
N=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	329909626	MQBNRNJMDKYUBV-WYJHLCISSA-N	318.461	3.755	0	50	DHAA	
C[C@H](c1ccc(Cl)cc1)N(CCN1CCCOCC1)C1CC1	361318555	NGECWMLGQHAHTA-OAHLLOKOSA-N	322.880	3.588	0	50	DHAA	
Cc1cc(Oc2ccc3c[nH]nc3c2)nc(-c2ccncc2)n1	362866677	GPGYSEBCVIEKSE-UHFFFAOYSA-N	303.325	3.516	0	50	DHAA	
CN(C)C(=O)Cc1ccc(Nc2cccc3c2ccn3C)cc1	1175866324	UVMHRJOQKYYIRC-UHFFFAOYSA-N	307.397	3.553	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N[C@@H](CCC)C2CCC2)cc1	1468900621	JAQUACKOLREDRE-INIZCTEOSA-N	300.402	3.510	0	50	DHAA	
c1cc([C@H]2CC23CCOCC3)nc(-n2cnc3ccccc32)c1	1875272751	JDRUCUDSOMUFLO-CQSZACIVSA-N	305.381	3.705	0	50	DHAA	
Cc1cc(F)cc([C@H](C)N[C@@H](C)C(=O)Nc2cccnc2C)c1	1875284760	LGDPBNNCRKMASY-JSGCOSHPSA-N	315.392	3.515	0	50	DHAA	
CC[C@H](C)n1ncc(C(=O)N[C@@H]2CCCC3(C2)N=N3)c1C1CC1	1875370456	PAYQGOUDGOJXDO-WCQYABFASA-N	315.421	3.566	0	50	DHAA	
Cc1ccnc(SCCCCCSc2nccc(C)n2)n1	2325711538	GGHASXQSRYTPDQ-UHFFFAOYSA-N	320.487	3.938	0	50	DHAA	
COc1ccc(NC(=O)C[C@H]2CCCc3oc(C)nc32)cc1C	2325766203	ANZVYACQBWJSNC-CYBMUJFWSA-N	314.385	3.749	0	50	DHAA	
COc1ccc(C(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)cc1	75043	OFXZWDDMPDDQKS-ZDUSSCGKSA-N	308.381	3.538	0	50	DHAA	biogenic
COc1cc(C(=O)Oc2ccc(C)c(C)c2)cc(OC)c1OC	129453	HKALABVNXBUXPM-UHFFFAOYSA-N	316.353	3.548	0	50	DHAA	
COc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)cc1	227606	FXUDMEYRZNIBTA-UHFFFAOYSA-N	305.399	3.619	0	50	DHAA	
COc1ccccc1CNC(=O)CSCc1ccccc1C	260434	FEAYDQFQDOWIIK-UHFFFAOYSA-N	315.438	3.553	0	50	DHAA	
O=C(CSc1nc2ccccc2o1)N1CCc2ccccc2C1	319319	FKWRHXFSTRJUSC-UHFFFAOYSA-N	324.405	3.505	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccn2)cc1	450616	AMEMVWPSHSVXID-UHFFFAOYSA-N	313.426	3.506	0	50	DHAA	
CSc1nc2c(c(OC(=O)c3cccc(C)c3)n1)CCCC2	1386875	RREODOUCZKXJMJ-UHFFFAOYSA-N	314.410	3.605	0	50	DHAA	
CCOC(=O)c1cnc(SC)nc1Sc1ccccc1	1398544	SEBXWBXFUJLMHT-UHFFFAOYSA-N	306.412	3.526	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(OC)cc1OC)c1ccc(C)cc1	2763703	NINWLKVVWBFJAR-KRWDZBQOSA-N	313.397	3.893	0	50	DHAA	
Cc1nnc(NC(=O)c2cccc(Oc3ccccc3)c2)s1	3456005	HIMKTMUWLWCYIB-UHFFFAOYSA-N	311.366	3.891	0	50	DHAA	
CCCS(=O)(=O)Nc1cc2oc3ccccc3c2cc1OC	3997448	HSLCQZURTRLUFY-UHFFFAOYSA-N	319.382	3.746	0	50	DHAA	
O=C1c2cccc3cccc(c23)C(=O)N1CCOc1ccccc1	4459564	XNQQTZHWRLEUKQ-UHFFFAOYSA-N	317.344	3.515	0	50	DHAA	
CCc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C)cc1	4858237	CDUOQKUDTFIMNI-QGZVFWFLSA-N	319.360	3.530	0	50	DHAA	
Fc1ccccc1-c1cnnc(NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1	12479179	WMAMJNATDWGHFJ-HZSPNIEDSA-N	310.376	3.692	0	50	DHAA	
COc1cccc(-c2noc3c2CN(Cc2ccoc2)CC3)c1	12715406	GONZNUXQXVLORZ-UHFFFAOYSA-N	310.353	3.502	0	50	DHAA	
Cc1ccc(OCCCCSc2nc(C)cc(=O)[nH]2)c(C)c1	14083929	UMECVAGMQXPDRC-UHFFFAOYSA-N	318.442	3.646	0	50	DHAA	
O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1cccnc1	17029212	WLGOQGKAYJHJQI-UHFFFAOYSA-N	307.378	3.556	0	50	DHAA	
Fc1ccc(/C=C/c2nc3c(cnn3Cc3cccnc3)[nH]2)cc1	20537156	UEXYNWUHJIXOQF-VMPITWQZSA-N	319.343	3.512	0	50	DHAA	
Clc1ccc(OCCCCN2CCOCC2)c2ccccc12	23115564	VRIDEARGCPASCW-UHFFFAOYSA-N	319.832	3.984	0	50	DHAA	
CN(Cc1cccc2cnccc12)C[C@@H]1CCCN2CCCC[C@H]12	55211246	JJOPFNIZMMCFON-PZJWPPBQSA-N	323.484	3.931	0	50	DHAA	
Cc1nc(CC(=O)NC2(c3ccc(Cl)cc3)CCC2)cs1	56378574	VKWMKPVQXYOGRR-UHFFFAOYSA-N	320.845	3.843	0	50	DHAA	
Cc1cccnc1CN1CCc2onc(-c3ccccc3F)c2C1	67692394	CWKMULDQOWLZNA-UHFFFAOYSA-N	323.371	3.742	0	50	DHAA	
Cc1nn2c(-c3ccncc3)ccnc2c1-c1ccc(F)cc1	71375461	ACGUODLSXDNDSS-UHFFFAOYSA-N	304.328	3.906	0	50	DHAA	
Cc1cccc2[nH]c([C@@H]3CCCN(Cc4ncccc4F)C3)nc12	72149895	VZMUJSWYQREYRG-CQSZACIVSA-N	324.403	3.785	0	50	DHAA	
CC(C)NC(=O)c1ccccc1CCOc1ccc(F)cc1	91998090	WHCXQJYPSRLTIX-UHFFFAOYSA-N	301.361	3.585	0	50	DHAA	
CCOCCOc1ccccc1NC(=O)N1CC=C[C@H]1C(C)C	97551427	JEDKOUCNHPGBQM-INIZCTEOSA-N	318.417	3.530	0	50	DHAA	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1cccc(Cl)c1Cl	100537974	WDEUJPRLZBNNNW-OSTYVCCYSA-N	310.180	3.529	0	50	DHAA	
Cc1cc(C)c(N(C=O)C(=O)[C@@H]2[C@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1	101655227	JXZDEUZZIMNDFA-BRSBDYLESA-N	323.436	3.950	0	50	DHAA	
O=C(Cc1c[nH]c2ncccc12)N1CCC[C@@H]1c1cccs1	154797981	ODKPLCVXXLYEJE-CQSZACIVSA-N	311.410	3.531	0	50	DHAA	
Cn1c(CN2CCCc3cccc(F)c32)nnc1-c1ccccc1	157451050	UAKASGVQCHJKJN-UHFFFAOYSA-N	322.387	3.574	0	50	DHAA	
C=Cc1ccc(C(=O)N2CCSC[C@H]2c2nccs2)cc1	192214478	WNBUWJAEASUXJS-AWEZNQCLSA-N	316.451	3.716	0	50	DHAA	
Cc1noc2ncnc(N[C@H]3CCc4cc(Cl)ccc43)c12	193390555	IGOPLXNKFAEQPX-LBPRGKRZSA-N	300.749	3.679	0	50	DHAA	
CC(=O)CCC(=O)N[C@H](C)c1sc(-c2ccccc2)nc1C	194533743	FLLPBEXMGGVQBL-GFCCVEGCSA-N	316.426	3.665	0	50	DHAA	
O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)nc2)cc1	199904674	UOAKBLHTDRACTP-UHFFFAOYSA-N	319.316	3.812	0	50	DHAA	
C[C@@H](NC(=O)NCc1ccccn1)c1cc2cc(F)ccc2o1	225619124	MPLOLVAHRTTZNK-LLVKDONJSA-N	313.332	3.527	0	50	DHAA	
C[C@@H]1CCN(C(=O)COC(=O)CC2CCCC2)[C@@H]2CCCC[C@@H]12	229764619	MHXGKFMCSLRLCX-HYVNUMGLSA-N	321.461	3.537	0	50	DHAA	
CC(C)c1occc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@H]1O	281990016	JSQADKLNSALOLA-BMFZPTHFSA-N	305.418	3.559	0	50	DHAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C)C[C@H]1c1ccccc1	286513751	ZCPCZCMEKRCHTL-ACJLOTCBSA-N	311.429	3.569	0	50	DHAA	
CC(C)[C@H](CNC(=O)c1cc[nH]c1C1CCC1)c1cccnc1	345230005	ICFXHUHKMNYGAZ-KRWDZBQOSA-N	311.429	3.847	0	50	DHAA	
C[C@@H](CC1CCCCC1)NC(=O)[C@@H]1COc2ccccc2C1	622561499	FDEGTVYGRIZJBA-YOEHRIQHSA-N	301.430	3.713	0	50	DHAA	
c1ccc(OCc2csc(CNC3CCOCC3)c2)cc1	670435240	HQTYHFCSKKKYPW-UHFFFAOYSA-N	303.427	3.596	0	50	DHAA	
Cc1nc(C[S@@](=O)c2ccc(O)cc2)sc1C(C)(C)C	899275420	DPCUBOLSQMRHHW-HXUWFJFHSA-N	309.456	3.762	0	50	DHAA	
Cc1oc2ccccc2c1CCNC(=O)[C@H](C)c1cccc(O)c1	935420941	SKHQGPDYNMOCEF-CYBMUJFWSA-N	323.392	3.909	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc3ccccc3c2)CC[C@]1(O)C1CC1	1565510156	LZRZRCQOICKNJS-VBKZILBWSA-N	324.424	3.855	0	50	DHAA	
O=C(c1csc2ccccc12)N1CCC[C@@]2(CCC[C@H]2O)C1	1704300421	VCUJBYNJAVNCNL-AEFFLSMTSA-N	315.438	3.669	0	50	DHAA	
C[C@@H]1C(=O)N2CCC[C@H]2CN1Cc1ccc(C2CCCC2)s1	1772705013	JVLAEQRMCIUDBH-HIFRSBDPSA-N	318.486	3.601	0	50	DHAA	
CCc1c[nH]nc1NC(=O)CCc1ccccc1C(F)(F)F	1875269507	KILUIORUQCKQOK-UHFFFAOYSA-N	311.307	3.562	0	50	DHAA	
Cc1nc(N[C@@H](C)c2ccccc2-n2cccn2)nc(C)c1C	2356158515	NGQINVMVXAGVAE-HNNXBMFYSA-N	307.401	3.761	0	50	DHAA	
CCC[C@H](C)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1	74165	MVOBKEOLRXJLMU-NSHDSACASA-N	319.430	3.512	0	50	DHAA	
CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21	255075	SLARNFUTJISNHU-UHFFFAOYSA-N	307.441	3.969	0	50	DHAA	
CC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1	258031	OZBXBTCNDOZWEY-UHFFFAOYSA-N	322.360	3.660	0	50	DHAA	biogenic
CCOC(=O)c1ccc(NC(=O)c2ccccc2OCC)cc1	258999	NKGLCEYUDMPVSJ-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
Cc1nc(Cl)c(C(=O)NCc2ccccc2)c(C)c1Cl	269527	XIBYMUJVJSMNPQ-UHFFFAOYSA-N	309.196	3.935	0	50	DHAA	
COc1cc(SC)ccc1C(=O)N[C@@H](C)c1ccccc1	373282	VBTGYRFJENKDNO-LBPRGKRZSA-N	301.411	3.908	0	50	DHAA	
C[C@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccccc1	2828248	OGBRPHXDDFDNKN-KRWDZBQOSA-N	322.452	3.776	0	50	DHAA	
CCOc1ccc(OCCOCCOc2ccccc2C)cc1	2984087	JCYDBXRYJFJMIQ-UHFFFAOYSA-N	316.397	3.868	0	50	DHAA	
CCCCNC(=O)c1cc(-c2ccccn2)nc2ccccc12	4669058	XNCSHFPVTQOBFG-UHFFFAOYSA-N	305.381	3.827	0	50	DHAA	
Cc1ccc2c(NC(=O)c3ccc4c(c3)OCCO4)cccc2n1	4842405	VDYCUSHKQJNELP-UHFFFAOYSA-N	320.348	3.567	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	6699701	VZHGDJLSYRCZHD-UHFFFAOYSA-N	323.440	3.966	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)CCC2CCCC2)cc1OC	6731016	YEXDJSVNRJOXCJ-ZDUSSCGKSA-N	305.418	3.851	0	50	DHAA	
CCCn1ncc(-c2ccnc(NCc3ccsc3)n2)c1C	19145041	GSLYRDYZWXTFAR-UHFFFAOYSA-N	313.430	3.732	0	50	DHAA	
Brc1cc(I)c2[nH]ccc2c1	34287412	XTIOKZVOCOPDBG-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
O=C(c1cccnc1SC/C=C/c1ccccc1)N1CC=CC1	55414326	KXZKHGZSSUGTJE-JXMROGBWSA-N	322.433	3.899	0	50	DHAA	
COc1cccc(-n2cc(CN(C)Cc3ccsc3)cn2)c1	72122210	IVLGDEBOCHVNNY-UHFFFAOYSA-N	313.426	3.574	0	50	DHAA	
C1=CC[C@H](c2nccn2Cc2csc(-c3ncccn3)n2)CC1	77386062	PVMDFRJMTIKUPQ-ZDUSSCGKSA-N	323.425	3.669	0	50	DHAA	
C=Cc1ccc(N2CCC(c3nccn3CC3CC3)CC2)nc1	82121186	MEGLSKBRTQOJQQ-UHFFFAOYSA-N	308.429	3.715	0	50	DHAA	
COC(=O)c1cc(Br)c2c(c1)ncn2C1CCCC1	95496118	RZOBDOXWWPSSLH-UHFFFAOYSA-N	323.190	3.701	0	50	DHAA	
Fc1ccc(C2=C[C@H](c3ccccc3F)n3ncnc3N2)cc1	101090291	WIIWJYDWFTUIST-MRXNPFEDSA-N	310.307	3.612	0	50	DHAA	
CN(C[C@H]1CCCCO1)C(=O)C1(c2ccc(Cl)cc2)CCC1	119472565	YAEOIRJMSOPXJT-MRXNPFEDSA-N	321.848	3.789	0	50	DHAA	
COC[C@@H]1CCCN(C(=O)c2occc2-c2ccc(F)cc2)C1	133664480	QKNLCRYNBJZARJ-CYBMUJFWSA-N	317.360	3.584	0	50	DHAA	
Cc1n[nH]c(C)c1CN1CC=C(c2c[nH]c3ccccc23)CC1	170593493	NMMATDKDIJMNCJ-UHFFFAOYSA-N	306.413	3.797	0	50	DHAA	
COc1ccccc1CN(C(=O)[C@H]1CCCCO1)C1CCCC1	215612285	OGRRLVBQGDBVDL-GOSISDBHSA-N	317.429	3.536	0	50	DHAA	
CCOc1ccc(CN(C)Cc2cnc3ccccc3c2)cn1	216059855	OXCFBLLJJKLJOO-UHFFFAOYSA-N	307.397	3.661	0	50	DHAA	
CC[C@@H](NC(=O)c1cccc(-c2ccc(C)o2)c1)C1CC(O)C1	222891834	KITGHKHEPYGNMW-OFLPRAFFSA-N	313.397	3.534	0	50	DHAA	
O=C(Nc1ccc2ccccc2c1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	226872137	GIDIEUDYRSCPEQ-NXNVCVFFSA-N	309.365	3.525	0	50	DHAA	
C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	241588029	OZAGZCKYFZWKRO-CJNGLKHVSA-N	310.397	3.645	0	50	DHAA	
C[C@H]1CC(CNC(=O)CCc2ccc(Cl)s2)C[C@H](C)O1	252494591	NZGVCXOSJVFGDX-QWRGUYRKSA-N	315.866	3.654	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)NCCc1noc(C(C)C)n1	299759335	GGNSFZPMSDRUHJ-UHFFFAOYSA-N	322.796	3.519	0	50	DHAA	
CN(Cc1ccc(OCCN)cc1)Cc1cccc2ccccc12	299779062	QJGXOLGAEQXKQS-UHFFFAOYSA-N	320.436	3.809	0	50	DHAA	
CO[C@@]1(C)CCCN(C(=O)N[C@@H](C)CCc2ccc(C)o2)CC1	366312314	ONFVUSJCBVFBAM-KSSFIOAISA-N	322.449	3.510	0	50	DHAA	
C[C@H](NC(=O)N1CCC(F)(F)CC1)c1ccccc1Cl	426506551	FPDOQALMTRDQDJ-JTQLQIEISA-N	302.752	3.842	0	50	DHAA	
O=C(CC1=CCCCC1)N[C@H](c1ccc(F)cc1)c1ncc[nH]1	628773725	NBPYVLJQGMVHFM-QGZVFWFLSA-N	313.376	3.645	0	50	DHAA	
Cc1csc([C@H](C)CNCc2ccc(C(C)(C)O)cc2)n1	830343943	IQHOIYHJTHTMJV-GFCCVEGCSA-N	304.459	3.572	0	50	DHAA	
c1cnc2ccc(-c3nccn3C[C@@H]3CC4CCN3CC4)cc2c1	1857685226	DWOUHABOPYEXSN-SFHVURJKSA-N	318.424	3.583	0	50	DHAA	
CC(C)c1ccc(C(=O)C2CCN(c3cnccn3)CC2)cc1	1875287995	JFBYKZVXQZUIRQ-UHFFFAOYSA-N	309.413	3.699	0	50	DHAA	
Cc1ccc(CNCc2cn(C)nc2C(C)C)c2ncccc12	2325788389	BZUWYBXALIRLJR-UHFFFAOYSA-N	308.429	3.690	0	50	DHAA	
O=c1c2c(n(Cc3ccccc3)c3cc(Cl)ccc13)OCC2	266040	UENAHKXUCJNITF-UHFFFAOYSA-N	311.768	3.638	0	50	DHAA	
CC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1	298373	GOUIPNRTUDVRKG-UHFFFAOYSA-N	317.410	3.615	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccc(C)cc2Cl)cc1	306457	YVZACCHOWIKSPP-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)N(C)C2CCCCC2)cc1	399737	BIQYXFCMXWIITA-UHFFFAOYSA-N	304.390	3.660	0	50	DHAA	
CCOc1cc(OCC)cc(C(=O)Nc2ccc(Cl)cn2)c1	450126	RMLFZLJWPLKKFN-UHFFFAOYSA-N	320.776	3.785	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(C)cc2Cl)cc1OC	458548	MFIDDYBXLUECMR-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	470573	AOGXBDXELXQYKL-LBPRGKRZSA-N	314.360	3.606	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)C)c1ccccc1	1061593	MSPNYFWQTYDOPO-MRXNPFEDSA-N	324.424	3.957	0	50	DHAA	
CCN(CCOC(=O)Nc1ccc(F)cc1)c1ccccc1	1752608	CKMSUDILXCMGMW-UHFFFAOYSA-N	302.349	3.901	0	50	DHAA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)NN1CCCCC1	3086020	VXAGXMFOVHMIFN-UHFFFAOYSA-N	321.730	3.881	0	50	DHAA	
CC1(C)CC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC(C)(C)N1	4125187	QTQFBMKFFWZTMU-UHFFFAOYSA-N	318.505	3.628	0	50	DHAA	
Cc1noc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1Cl	5006984	LBHZPGPHCCTSCH-UHFFFAOYSA-N	320.654	3.787	0	50	DHAA	
CCOc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1	13519935	FEGXAHGJWVINTD-UHFFFAOYSA-N	302.399	3.903	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)no1	21718695	YFRHLHOLUKTVMS-INIZCTEOSA-N	323.352	3.615	0	50	DHAA	
Cc1ccn(CC(=O)c2ccc(-c3ccccc3)cc2)c(=N)c1	22018564	LEQCOJCCSQLLBL-UHFFFAOYSA-N	302.377	3.826	0	50	DHAA	
C(=C/c1ccccc1)\CN1CCC(n2cc(C3CC3)nn2)CC1	55152892	CRBMHZVXYMQFND-QPJJXVBHSA-N	308.429	3.506	0	50	DHAA	
CC[C@H](NC(=O)Nc1ccccc1)c1ccc(OC)c(OC)c1	65365109	VKCMRZYLVPQITQ-HNNXBMFYSA-N	314.385	3.977	0	50	DHAA	
CCOc1ccccc1OCCNCCCOc1ccccc1	96026887	IUKQQVPJOIQUAO-UHFFFAOYSA-N	315.413	3.523	0	50	DHAA	
Cc1nc(C)c(CC(=O)N2CCC[C@@H]2c2ccccc2C)s1	97505239	DRXOABJPODBOQZ-MRXNPFEDSA-N	314.454	3.975	0	50	DHAA	
c1csc(Sc2ccc(NCc3cncnc3)nc2)c1	162400698	OESYOKSZNMBKMB-UHFFFAOYSA-N	300.412	3.696	0	50	DHAA	
CC(C)n1ccnc1CNc1cccc(OC[C@@H]2CCCO2)c1	176963559	HGUQTERVIRILTF-KRWDZBQOSA-N	315.417	3.634	0	50	DHAA	
O=C(Nc1cc(Cl)c(O)cc1O)C1(c2ccccc2)CCC1	205957269	BOHOWRMNYYPMPP-UHFFFAOYSA-N	317.772	3.812	0	50	DHAA	in-vitro
N[C@@H]1CCC[C@@H](C(=O)N2CCC[C@@H]2c2ccccc2Cl)C1	218913906	ZCYDXOCZAXWALB-XJKCOSOUSA-N	306.837	3.521	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccc2ccccc2c1	238852426	FXUMVFKWQOPVTE-JQHSSLGASA-N	323.392	3.698	0	50	DHAA	in-vitro
COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)c(F)c1	240900766	ITRNTQRCSGLLRM-UHFFFAOYSA-N	323.389	3.560	0	50	DHAA	
CC(=O)NC(C)(C)c1noc([C@@H]2CCC[C@H]3CCCC[C@@H]32)n1	253417272	VMQWVBGWXWHJGD-HZSPNIEDSA-N	305.422	3.515	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cccc3nnsc23)c2ccccc21	601014204	BLAXMWQFADQFST-JTQLQIEISA-N	310.382	3.847	0	50	DHAA	
O=C(Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1)c1ccc2c(c1)CCC2	630328641	QSQMJZGKPAKXIA-ZWKOTPCHSA-N	321.376	3.616	0	50	DHAA	
CN(C)Cc1ccc(F)c(-c2ccc3c(c2)NC(=O)C32CC2)c1	904804823	DVLRKSOKGQXRKC-UHFFFAOYSA-N	310.372	3.538	0	50	DHAA	
CC(C)CNCc1ccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)cc1	1875246659	JKDQVCOGXXKCRL-FQEVSTJZSA-N	322.452	3.703	0	50	DHAA	
O=C1CCCc2cc(NCc3conc3C3CCC3)ccc2N1	1875285008	ZNPMLVBWBJXTAI-UHFFFAOYSA-N	311.385	3.829	0	50	DHAA	
Cn1cnc2cc(Nc3cc(Oc4ccccc4)ncn3)ccc21	1875309372	MIVDXDRYHLDRQX-UHFFFAOYSA-N	317.352	3.899	0	50	DHAA	
Cc1ccc(C)c(-c2nc(NC(=O)c3ccon3)sc2C)c1	1940195190	NNMVDJIBLLNLGB-UHFFFAOYSA-N	313.382	3.976	0	50	DHAA	
C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)OCCCCn2ccnc2)o1	2325779411	ALKBBDOOMQWKNO-YOFOWSBGSA-N	314.385	3.636	0	50	DHAA	
CCC[C@@H]1CCC[C@H]1C(=O)Nc1cccn(C(C)(C)C)c1=O	2325823317	NKZCISAROXIQGE-ZIAGYGMSSA-N	304.434	3.758	0	50	DHAA	
CCC[C@@H](C(=O)Nc1cncc(CO)c1)c1cccc(Cl)c1	2325850050	KKWOIUSKJIVNRJ-MRXNPFEDSA-N	318.804	3.750	0	50	DHAA	
Brc1ccc(/C=C/c2cnccn2)c(OC2CC2)c1	2325854460	FHHDAYZVEIYQRQ-DUXPYHPUSA-N	317.186	3.951	0	50	DHAA	
Oc1cc(Nc2ccc(F)c(Cl)c2)nc(C2CCOCC2)n1	2325870279	QIWKODFKAQGRMT-UHFFFAOYSA-N	323.755	3.612	0	50	DHAA	
O=C(Cc1ccc(Br)cc1)Nc1ccccc1F	30498	LGTVTSPLUDKVAN-UHFFFAOYSA-N	308.150	3.769	0	50	DHAA	
C[C@@H](NC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1	146299	DITUNVVCHPBJKX-GFCCVEGCSA-N	311.410	3.532	0	50	DHAA	
COc1ccc(CNC(=O)Nc2cccc(SC)c2)cc1	171297	ABSYMKFDRPMJIY-UHFFFAOYSA-N	302.399	3.739	0	50	DHAA	
COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccccc3)[C@@H]1CC2	439538	BACDCFIUEPUECQ-XLIONFOSSA-N	320.392	3.565	0	50	DHAA	
COc1ccc2c(c1)C1=C(CC2)[C@@H](c2ccccc2)N=C(S)N1	759175	DOSXUEMJMVHMKN-QGZVFWFLSA-N	322.433	3.983	0	50	DHAA	
COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12	1559986	BMLZFLQMBMYVHG-UHFFFAOYSA-N	300.310	3.893	0	50	DHAA	biogenic,in-vitro
COc1cccc(C=O)c1OCc1cccc(Br)c1	2558293	WLKFHCXSBDMBJM-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1O	5686752	IRXKCJVEHBGBHZ-UHFFFAOYSA-N	306.321	3.604	0	50	DHAA	biogenic
O=C(C1=CCCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12717374	RWKQWVRLSKRCDF-QGZVFWFLSA-N	302.393	3.729	0	50	DHAA	
Cc1[nH]c2ccc(F)cc2c(=O)c1CN1CCc2ccccc2C1	19793453	BLSSUORJMFYQBY-UHFFFAOYSA-N	322.383	3.534	0	50	DHAA	
Cc1c(-c2cc(C(F)F)c3c(C4CC4)noc3n2)cnn1C	20605770	HRKOLWVMBUSZIH-UHFFFAOYSA-N	304.300	3.747	0	50	DHAA	
C[C@]12CCCCC1=N[C@@H](c1ccc(Br)cc1)N2O	23114667	YDHRIITUKRMOGQ-KGLIPLIRSA-N	309.207	3.926	0	50	DHAA	
Cc1ccc(Cn2nccc2NC(=O)c2ccc(F)cc2)cc1	28293658	GBFKWJQDNWNFFN-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
CC(C)c1cc(N2Cc3cnc(-c4ccccc4)nc3C2)ncn1	67894166	UKPHUUBTDHFECV-UHFFFAOYSA-N	317.396	3.577	0	50	DHAA	
Cc1cnccc1N1CCCN(Cc2cc3ccccc3o2)CC1	77407240	XJCUFNUMRLCXDQ-UHFFFAOYSA-N	321.424	3.849	0	50	DHAA	
CCCCC(=O)Nc1ccc(-n2ccnc2-c2ncc[nH]2)cc1C	77426614	UTMGHMPZPAZYOY-UHFFFAOYSA-N	323.400	3.700	0	50	DHAA	
Fc1cnccc1N1CCC[C@@H](c2nccn2CC2CCC2)C1	95530665	BMZZBGSSFWWTIF-OAHLLOKOSA-N	314.408	3.601	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)c2cc(C)nc3ccccc23)C1	96141468	VIGXNBCPUWEZOS-CQSZACIVSA-N	314.454	3.758	0	50	DHAA	
Cc1cc2cc(C(=O)N(C)CCN3CCCCCC3)ccc2o1	97594760	WDCOQYWCDBETNT-UHFFFAOYSA-N	314.429	3.689	0	50	DHAA	
Cc1cccc(C[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c1	101257269	PCDAIUPQIVDIDU-AWEZNQCLSA-N	313.784	3.771	0	50	DHAA	
O=C(O)c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl	116586173	FKEVNJQDSOGUPP-UHFFFAOYSA-N	304.655	3.582	0	50	DHAA	
CCc1nc2c(s1)[C@H](N(C)C(=O)c1[nH]c(C)cc1C)CCC2	119045556	OYPYIOFDPBGRND-CYBMUJFWSA-N	317.458	3.800	0	50	DHAA	
C[C@H](CNc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1	134034210	KNRVTQZESZZNKC-CYBMUJFWSA-N	313.376	3.571	0	50	DHAA	
O=C(CC[C@@H]1CCNC1)Nc1ccccc1-c1cccs1	134499378	XTTIBVKIPDGFPR-CYBMUJFWSA-N	300.427	3.743	0	50	DHAA	
Cc1nnc([C@@H](C)N2CCC(c3ccc(Cl)cc3)CC2)o1	185797287	VMLJVMNNFHDBCQ-LLVKDONJSA-N	305.809	3.972	0	50	DHAA	
COc1ccc(-c2nc(-c3cnn(C)c3)sc2C)c(OC)c1	193756527	BSBREZKHUCBLGW-UHFFFAOYSA-N	315.398	3.536	0	50	DHAA	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]2CCCC[C@H]21	225543084	JYEILEJMIXTJDS-HUUCEWRRSA-N	317.477	3.903	0	50	DHAA	
CN(CCOc1ccccc1)Cc1ccnc(Cl)c1Cl	225637113	BGWGYFFUMQERBP-UHFFFAOYSA-N	311.212	3.899	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	239203411	SIRDUEBANVXGRZ-WBOSRHFRSA-N	301.430	3.785	0	50	DHAA	
c1ccc(CCN(Cc2cccnc2)C[C@H]2CCCOC2)cc1	349060334	FGVWAZUCKNPELL-HXUWFJFHSA-N	310.441	3.553	0	50	DHAA	
CC[C@H](C)n1nc(C)cc1NC(=O)C1(c2ccccc2F)CC1	1529189509	PNKDLVZBCGDVPY-ZDUSSCGKSA-N	315.392	3.972	0	50	DHAA	
C[C@H](O)CCCN[C@H](C)c1c(Br)ccc(F)c1F	1875273831	SZVOEHVMBQJPFP-DTWKUNHWSA-N	322.193	3.539	0	50	DHAA	
Cc1cc(CN[C@H](C)c2ccc(-c3ccccc3)cn2)nn1C	2325774051	YYRIZEFTTAWJPW-OAHLLOKOSA-N	306.413	3.641	0	50	DHAA	
CN(C)c1ccc(C(=O)Nc2ccc3n[nH]cc3c2Cl)cc1	2325861543	SWPDNXAKIIEZBA-UHFFFAOYSA-N	314.776	3.535	0	50	DHAA	
COc1ncc(-c2cc(F)cc(Cl)c2Cl)c(OC)n1	2325879871	KVHSLNFSADAKLQ-UHFFFAOYSA-N	303.120	3.607	0	50	DHAA	
CC(C)=CCN1CCC[C@]12CCCN(c1ccc(C)cc1)C2=O	2356166133	VWPYIARHARVLPE-HXUWFJFHSA-N	312.457	3.923	0	50	DHAA	
Cc1cccc(NC(=O)COc2ccccc2Br)c1	141174	IGNYXLUWQIRZNZ-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1	142270	KQSVEWNCWPLKQV-JTQLQIEISA-N	302.201	3.773	0	50	DHAA	
C[C@@H](NC(=O)CSc1nc2ccccc2o1)c1ccccc1	181164	DCLOAAOADZBCIS-GFCCVEGCSA-N	312.394	3.797	0	50	DHAA	
O=C(NCCCCCc1nc2ccccc2[nH]1)c1ccccc1	1742548	QFGXLIDFDVJCCO-UHFFFAOYSA-N	307.397	3.706	0	50	DHAA	biogenic
Cc1ccc(C)n1CCCCNC(=S)Nc1ccccc1	2986101	ARGYIUARDFHUKS-UHFFFAOYSA-N	301.459	3.872	0	50	DHAA	
COc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1OC	4031006	FXLDUJNHJLDWOL-UHFFFAOYSA-N	301.430	3.762	0	50	DHAA	
Cc1cc(Nc2ccc(C(=O)O)cc2)c2cc(C(=O)O)ccc2n1	4226497	CKESPKRLANVTKC-UHFFFAOYSA-N	322.320	3.683	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	5909005	YCBDARFIOKMGMT-CABCVRRESA-N	303.402	3.641	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)NCc3cccnc3)cc2C1	16603539	PUTNBRAJKCSEKK-GFCCVEGCSA-N	300.427	3.588	0	50	DHAA	
O=C(C1CCN(Cc2ccccc2Cl)CC1)N1CCCCC1	20102774	BPJBBXUQEYKSHV-UHFFFAOYSA-N	320.864	3.565	0	50	DHAA	
CC(=O)Nc1ccc(-c2nc3c(C)nn(C4CCCC4)c3[nH]2)cc1	23398794	IIMCWYWZSXJSJX-UHFFFAOYSA-N	323.400	3.808	0	50	DHAA	
Cc1cccc(N2CCC(NCc3c(C)noc3C)CC2)c1C	67674694	ROPFYBDQMRODHJ-UHFFFAOYSA-N	313.445	3.667	0	50	DHAA	
CC[C@@H](CNc1cc(-c2ccccc2)nc2ccnn12)N(C)CC	72138877	ZRZVMMYKQZBBFA-INIZCTEOSA-N	323.444	3.539	0	50	DHAA	
Fc1ccc(-c2ccc(Cn3ccnc3[C@H]3CCOC3)o2)cc1	77287651	ZFWLERFQIKLKMM-AWEZNQCLSA-N	312.344	3.834	0	50	DHAA	
COc1ccc(OC[C@@H]2CCCN(c3nc(C)cs3)C2)cc1	77504036	WMPKKFPBIKGMCB-CQSZACIVSA-N	318.442	3.756	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)c2cc(Cl)ccc2C)C1	82083210	KVHQXSWZTIXQOY-CQSZACIVSA-N	309.837	3.927	0	50	DHAA	
Fc1c(CNc2nnc(C3CC3)o2)cccc1C(F)(F)F	91486751	SDVBLBTXNRUZOD-UHFFFAOYSA-N	301.243	3.717	0	50	DHAA	
CO[C@H](C)c1cccc(-c2ncccc2C(=O)N2CCCC2)c1	97681679	WDQRXAGOKSTYFX-CQSZACIVSA-N	310.397	3.692	0	50	DHAA	
COc1ccc(-c2cc(O)n(-c3ccc(Cl)cc3)n2)cc1	100241531	FVXMUZNWXLSNLO-UHFFFAOYSA-N	300.745	3.907	0	50	DHAA	
CCCn1ncc(C(=O)N[C@@H]2CCCc3occc32)c1C1CC1	121900939	QIPLRSVTMKNXFV-OAHLLOKOSA-N	313.401	3.571	0	50	DHAA	
C[C@@H]1c2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2ncco2)c1	155247471	UFQJCXWYECJGPX-PXAZEXFGSA-N	320.348	3.845	0	50	DHAA	
COc1ccc(C)c2c1N(C(=O)c1cc(C(C)C)on1)CCC2	156050379	CXSOUKPQLJEYCI-UHFFFAOYSA-N	314.385	3.708	0	50	DHAA	
CC(=O)c1cccc(NC(=O)Nc2ccc(O)c(Cl)c2)c1	170609661	YZBKRUMZTWYKBE-UHFFFAOYSA-N	304.733	3.892	0	50	DHAA	
CCc1cc(C2CC2)nc(NC(=O)c2ccccc2Cl)n1	170617635	ZWCASLWCHIYEIW-UHFFFAOYSA-N	301.777	3.822	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1C(=O)c1[nH]nc2c1CCCC2	194327471	SSUMCTRJPSHRQK-QGZVFWFLSA-N	309.413	3.574	0	50	DHAA	
CN(C(=O)CCc1nc2ccccc2s1)C1CCSCC1	244873043	WJDWCZJXCCFRJN-UHFFFAOYSA-N	320.483	3.583	0	50	DHAA	
O=C1[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1	245380978	YQKLMELSMNGRGL-IJCBKZNRSA-N	317.388	3.616	0	50	DHAA	
COC(=O)c1nc(NC(=O)C2(C)CCCC2)sc1C(C)C	253427096	DDQNUESOLYDKSD-UHFFFAOYSA-N	310.419	3.572	0	50	DHAA	
CCc1ccc([C@@H]2CCCN(C(=O)c3ccc(C(C)=O)[nH]3)C2)cc1	331525678	FOMAFTDEGVEABJ-QGZVFWFLSA-N	324.424	3.800	0	50	DHAA	
O=C(Nc1ccc(F)c(C2CC2)c1)c1ccc(OC(F)F)cn1	342184091	PNKVUHHAAHXBBI-UHFFFAOYSA-N	322.286	3.952	0	50	DHAA	
O=C(N[C@H]1C[C@@H]1c1ccccc1)c1cc(-c2ccc(F)cc2)[nH]n1	347939642	DBBOJVXSGASBKE-WBVHZDCISA-N	321.355	3.502	0	50	DHAA	
CC(C)(CO)[C@@H](NCc1c(F)cccc1Cl)c1cccnc1	408518980	OZTVYBIDWARUQC-INIZCTEOSA-N	322.811	3.724	0	50	DHAA	
C[C@H](NC[C@@H]1CCN(c2ccccc2)C1)c1cc(O)ccc1F	872022759	ZSNQWQLCBOURIR-GJZGRUSLSA-N	314.404	3.708	0	50	DHAA	
CC(C)C[C@@H](c1nc(-c2ccc3c(c2)CCO3)no1)n1ccnc1	874435478	UYZDMHZADREYQK-HNNXBMFYSA-N	324.384	3.504	0	50	DHAA	
O=C(O)CCC12CC(CN1Cc1csc(C(F)(F)F)c1)C2	1875288761	BUBSXDVZIPIQMM-UHFFFAOYSA-N	319.348	3.596	0	50	DHAA	
O=S(=O)(Nc1cccc2cc[nH]c12)c1sccc1C1CC1	2325866711	XDOGHRXULONTCX-UHFFFAOYSA-N	318.423	3.908	0	50	DHAA	
CCn1cnc(CN2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)c1	2356135083	PBNJLZOBEWPFDT-MOPGFXCFSA-N	313.445	3.501	0	50	DHAA	
Cc1nc2ccccc2n1C[C@H](O)COc1ccc(C(C)C)cc1	242911	JVURBSSYSNSYBF-KRWDZBQOSA-N	324.424	3.908	0	50	DHAA	
O=c1c2ccccc2nc(-c2ccco2)n1-c1ccc(F)cc1	300361	XHSNDKDVRNKFBH-UHFFFAOYSA-N	306.296	3.785	0	50	DHAA	
CCOc1ccc(OCC)c(NC(=O)COc2ccccc2)c1	395041	UTQMJPRTZRORDE-UHFFFAOYSA-N	315.369	3.502	0	50	DHAA	
Cc1ccc(C(=O)c2ccccc2)c(NC(=O)c2ccccn2)c1	406739	GTNNNSCOQRMKMI-UHFFFAOYSA-N	316.360	3.873	0	50	DHAA	
COc1ccccc1-c1nnc2sc(-c3ccccc3C)nn12	523132	DPDQXCVKWBOUNE-UHFFFAOYSA-N	322.393	3.837	0	50	DHAA	
COc1ccc(CCNC(=O)[C@@H](C)Sc2ccccc2)cc1	567166	CBKILJJDEYNWRE-CQSZACIVSA-N	315.438	3.535	0	50	DHAA	
CC1CCC(NC(=O)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1	2855976	NXBUVIKRDRRVHE-UHFFFAOYSA-N	316.445	3.618	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)NCCOCc2ccccc2)cc1	2869977	XKARIWYBZWRMAY-UHFFFAOYSA-N	311.425	3.931	0	50	DHAA	
CCOc1cc(CNCCc2c[nH]c3ccccc23)ccc1OC	2901274	SMAPHRIENRUXTC-UHFFFAOYSA-N	324.424	3.908	0	50	DHAA	
CCOc1ccc(OCCCOc2ccccc2C=O)cc1	2985357	BSYVUHQZRIRGHH-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
Fc1cccc(Cl)c1Cc1nnc(S)n1-c1ccccc1	3118090	ZXAMRELGZWFWAU-UHFFFAOYSA-N	319.792	3.939	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C[C@@H](C)O1	13322687	IFJBNXFAEBXULF-DTORHVGOSA-N	303.189	3.635	0	50	DHAA	
Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)s1	13325979	KOESORTVCQCVKT-SNVBAGLBSA-N	310.806	3.819	0	50	DHAA	
CCCC[C@@H](CC)C(=O)N1CCN(Cc2cccc(F)c2)CC1	16605982	XCEFNFKBHPJMDJ-QGZVFWFLSA-N	320.452	3.686	0	50	DHAA	
COc1ccc(OC)c(-c2ncnc3sc(C)c(C)c23)c1	19145426	FCFNDZJKYONPFH-UHFFFAOYSA-N	300.383	3.992	0	50	DHAA	
CCN(Cc1cc(C(C)(C)C)n[nH]1)Cc1c(C)nn(CC)c1C	55270668	FOZALYYFIKALSQ-UHFFFAOYSA-N	317.481	3.563	0	50	DHAA	
C[C@@H](Cc1ccccn1)N(C)Cc1cc2c(cc1Cl)OCO2	65383890	ODKHFUMAXAQNDM-LBPRGKRZSA-N	318.804	3.527	0	50	DHAA	
CCN(Cc1ccc(C)o1)C(=O)[C@@H](C)n1ccnc1C(C)C	65407849	UMEQRBZFXHDXPU-CQSZACIVSA-N	303.406	3.518	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1ccc([C@@H]2CCCO2)s1	71278707	BKJJHPKEGIFRKL-HNNXBMFYSA-N	306.431	3.836	0	50	DHAA	
Nc1c(Cl)cc(I)cc1C(F)(F)F	74938060	GEZGNEKXIVQIDH-UHFFFAOYSA-N	321.467	3.546	0	50	DHAA	
CSc1ncccc1C(=O)N(C)Cc1csc(C(C)C)n1	82099649	XWAHKSVYSGAZGL-UHFFFAOYSA-N	321.471	3.656	0	50	DHAA	
Cc1nc([C@@H](C)N(C)C(=O)CN2CCCCCCC2)c(C)s1	91873351	MACBEUGRVNMNOG-CYBMUJFWSA-N	323.506	3.545	0	50	DHAA	
Cc1noc(C)c1[C@H](C)CC(=O)N1CCC[C@@H]1c1ccco1	155073553	DVPSMRBDSITYKZ-BXUZGUMPSA-N	302.374	3.742	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(N2CCCc3ccccc32)CC1	165047766	TVRPVWARLFNWTD-UHFFFAOYSA-N	316.445	3.839	0	50	DHAA	
O=C(NC[C@H]1CC[C@H](O)C1)Nc1ccccc1-c1cccs1	170089609	LYSPHFAVMHNIQA-STQMWFEESA-N	316.426	3.698	0	50	DHAA	
CCC[C@@H]1CCCCN1C(=O)CCc1cccc2c1OCO2	186735160	SAYHFCUUZLASAT-OAHLLOKOSA-N	303.402	3.529	0	50	DHAA	
Cc1ccccc1-c1cccc(CN2CCN3CCC[C@@H]3C2)c1	215250741	MZFOPYIPOZVKGQ-HXUWFJFHSA-N	306.453	3.942	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2	247316180	KESSVIVBPRHJMV-CNBXADPUSA-N	300.423	3.595	0	50	DHAA	
C[C@]12CC[C@H]3[C@H]4CCC5(C[C@@H]4CC[C@@H]3[C@@H]1CC[C@@H]2O)OCCO5	257356838	KPFOWHHDRKFWNP-LOVVWNRFSA-N	320.473	3.743	0	50	DHAA	
COc1ccncc1CN[C@H](C)c1cc2cccc(OC)c2o1	287840565	QPPDCOZCXOMYHH-GFCCVEGCSA-N	312.369	3.696	0	50	DHAA	
CCCC[C@H](NC(=O)c1ccc(COC)cc1)c1cccnc1	299773324	DRPMNOUARJEEQT-SFHVURJKSA-N	312.413	3.889	0	50	DHAA	
Cc1nnc(Oc2ccc(-n3ncc4ccccc43)cc2)nc1C	359745687	GAXUYMINSRAOHT-UHFFFAOYSA-N	317.352	3.620	0	50	DHAA	
c1ccc([C@@H]2CCC[C@@H]2Nc2nccc(-c3cnccn3)n2)cc1	649275309	JYMGUFIUBOFJBM-HOTGVXAUSA-N	317.396	3.682	0	50	DHAA	
COc1cccc(CN[C@H](CO)c2sccc2C)c1Cl	660326585	UTGUJPALGOEVCB-GFCCVEGCSA-N	311.834	3.542	0	50	DHAA	
CCc1ccc2c(CN3CCC(SC)CC3)cc(=O)oc2c1	879097972	PPKWYANVQFNRQV-UHFFFAOYSA-N	317.454	3.683	0	50	DHAA	
COCC1(CNCc2c[nH]nc2-c2cc(C)ccc2C)CCC1	952968060	NRXFRMCJPSZQEW-UHFFFAOYSA-N	313.445	3.600	0	50	DHAA	
c1ccc(N2CC[C@H](N3CCC(c4ccncc4)CC3)C2)cc1	1506396197	BBNWEZQGQOCXGK-FQEVSTJZSA-N	307.441	3.540	0	50	DHAA	
FCCn1cc(Nc2cc(-c3cccc(Cl)c3)ncn2)cn1	1651247156	RDIGLQDHJBDVTP-UHFFFAOYSA-N	317.755	3.707	0	50	DHAA	
Cc1cc([C@H]2CCCCN2C(=O)c2ccc3ccccn23)no1	2356168510	HEHPYMBEPUFTME-MRXNPFEDSA-N	309.369	3.603	0	50	DHAA	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(F)cc1	29459	LMYMBUDDVGQSHF-UHFFFAOYSA-N	319.279	3.645	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1	271943	BGZVMASYWVHKFC-UHFFFAOYSA-N	315.804	3.694	0	50	DHAA	
COC(=O)c1c(NC(=O)c2cccc(C)c2)sc(C)c1C	375426	AAWLYHYWVPBMFO-UHFFFAOYSA-N	303.383	3.712	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)no2)cc1	423635	KVHOAAKGZMKRLP-ZDUSSCGKSA-N	322.364	3.841	0	50	DHAA	
Cc1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)n1	612416	VDQCVKOUDOCQIB-UHFFFAOYSA-N	312.369	3.699	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)Nc2cccc(F)c2)c1	2857280	KAASGUOHWNOPFL-UHFFFAOYSA-N	302.305	3.646	0	50	DHAA	
Cc1cc2occ(CC(=O)NCc3ccco3)c2cc1Cl	4855312	FXOWYTNJKOPRAX-UHFFFAOYSA-N	303.745	3.847	0	50	DHAA	
Cc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1C	5579609	DTALVJDYKHSJNI-UHFFFAOYSA-N	312.438	3.749	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](Cc1ccccc1)NC(C)(C)C2	5645034	RMAWLNPTDVRATH-KRWDZBQOSA-N	311.425	3.912	0	50	DHAA	
O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1CC1CC1	5762745	MKEZVSQDJGTWMP-UHFFFAOYSA-N	324.207	3.862	0	50	DHAA	
CCOC(=O)c1nc(Nc2ccc(OCC)cc2)sc1C	9331533	VIXJSXRQUTYJRB-UHFFFAOYSA-N	306.387	3.771	0	50	DHAA	
Cc1oc(-c2ccccc2F)nc1CN(C)[C@@H](C)c1ccon1	19112979	QWWRIVNYKBKITR-NSHDSACASA-N	315.348	3.970	0	50	DHAA	
COc1ccc(CCNCc2ccccc2Br)cc1	19554719	FVXLXLDZFXFCQP-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)c1ccc(Cl)cc1OC	55326582	QXXJXYCYGHMCCY-UHFFFAOYSA-N	318.804	3.796	0	50	DHAA	
O=C(Cn1ccc2ccccc21)Nc1ccnn1C1CCCC1	58054009	CYCPCAYGEUGGJQ-UHFFFAOYSA-N	308.385	3.592	0	50	DHAA	
Cc1oc(-c2cccc(C(F)(F)F)c2)nc1Cn1ccnc1	67713655	CQTMAWDVPJGIHN-UHFFFAOYSA-N	307.275	3.914	0	50	DHAA	
O=C(c1cccc(Cl)c1Cl)N1CCC[C@@H](c2ccn[nH]2)C1	67757416	AZGCPODJOVMUSE-SNVBAGLBSA-N	324.211	3.736	0	50	DHAA	
COc1ccc2c(c1)CCC[C@H]2NC(=O)Cc1ccc(F)cc1	72446827	YRABHAOXSFLTRZ-GOSISDBHSA-N	313.372	3.571	0	50	DHAA	
Cc1cc(C)nc(-n2nc(-c3ccc4ccccc4c3)cc2O)n1	100131881	QHYFFHBGUIUZRS-UHFFFAOYSA-N	316.364	3.805	0	50	DHAA	
Clc1ccc([C@@H]2C=C(c3ccccc3)N=C3N=CNN32)cc1	100461091	QJXUSTBBAIGSOR-INIZCTEOSA-N	308.772	3.640	0	50	DHAA	
CC[C@@H](NC(=O)N1CCCC(C)(C)CC1)c1c(C)noc1C	123628055	TYZFLERMXVJDEK-CQSZACIVSA-N	307.438	3.964	0	50	DHAA	
CC(C)Oc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc32)cc1	169983718	SAZFNYBDRVWUSZ-INIZCTEOSA-N	324.380	3.538	0	50	DHAA	
C[C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@H]1CCOC1	172883035	RKCYTUMQORJKNP-ZJUUUORDSA-N	323.241	3.506	0	50	DHAA	
CCc1cc(NC(=O)c2c(Cl)cccc2Cl)nc(C)n1	183051294	ZBYCSAZLTNSLNE-UHFFFAOYSA-N	310.184	3.907	0	50	DHAA	
C[C@@H]1CCN(C(=O)CN(C)c2ccccc2)[C@@H]2CCCC[C@@H]12	195529396	ZZYOEGPAVVOFKS-BPQIPLTHSA-N	300.446	3.550	0	50	DHAA	
C[C@@H](c1nc(C(C)(C)C)no1)N1CCC[C@@H](C(F)(F)F)C1	229114007	NEVQKUBIYZLIMZ-VHSXEESVSA-N	305.344	3.702	0	50	DHAA	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C)c1	231424436	KTMSDMHSWMYMKL-UHFFFAOYSA-N	323.845	3.859	0	50	DHAA	
C[C@H](N[C@@H]1CCN(C)[C@H]1c1ccc(Cl)cc1)c1nccs1	245630295	ZPSIKNYSGPBYPP-GLQYFDAESA-N	321.877	3.893	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2	247316187	KESSVIVBPRHJMV-QZPUYBJASA-N	300.423	3.595	0	50	DHAA	
CO[C@@H](CNC(=O)c1cc[nH]c1C1CC1)c1ccc(Cl)cc1	284468476	XCTHPDHEKRIGIL-HNNXBMFYSA-N	318.804	3.663	0	50	DHAA	
Cc1cc(Cl)ccc1Cc1noc(Cc2ccc(O)cc2)n1	445591501	FKGZTTKABGMFKO-UHFFFAOYSA-N	314.772	3.919	0	50	DHAA	
O=C(NCCc1csc2ccccc12)N1CCC[C@H]2C[C@@H]21	806454587	HRUSRONBDRWXNH-WFASDCNBSA-N	300.427	3.638	0	50	DHAA	
Cc1nc2c(c(NCc3ccc(-c4cnc[nH]4)cc3)n1)CCCC2	871073647	HLWSUXIJPPWJLH-UHFFFAOYSA-N	319.412	3.666	0	50	DHAA	
O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1ccc(Cl)c(O)c1	1466067577	GAVMGNKMVSUZLD-CYBMUJFWSA-N	323.820	3.657	0	50	DHAA	
Cc1cc(C)c(-c2nc(C3CCCC3)nn2[C@H]2CCOC2)cn1	1857677222	RYASALSQDVHLOH-HNNXBMFYSA-N	312.417	3.576	0	50	DHAA	
OC1(CNc2ccc3[nH]c(-c4ccncc4)nc3c2)CCCCC1	1875290658	VTQAKMRTOPHBKH-UHFFFAOYSA-N	322.412	3.732	0	50	DHAA	
CCCCN1C[C@H](NC(=O)c2ccc(C)c(C)c2)C(C)(C)C1	1875335375	FVGNKNNQSYLAKV-KRWDZBQOSA-N	302.462	3.544	0	50	DHAA	
CSC(C)(C)CCN(CCc1ccccc1)[C@H]1CCOC1	2325870051	HSWBEOALTFJMLQ-KRWDZBQOSA-N	307.503	3.852	0	50	DHAA	
CCOc1ccccc1NC(=O)c1cc(Cl)ccc1OC	382609	CPLRZEQGZMMGIA-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)N[C@@H]1CCCc2ccccc21	610837	AWSDAXZZHQEPCW-MRXNPFEDSA-N	324.380	3.672	0	50	DHAA	
COc1ccc(Br)cc1C(=O)Nc1ccccc1F	859214	HUINGTOOFIWBBO-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)c2ccccc2SC)cc1	1111260	PEVMKFKLTFEGSP-UHFFFAOYSA-N	315.394	3.838	0	50	DHAA	
CCOCCCNCc1cccc(OCc2ccc(F)cc2)c1	2178105	SYCYGZBSKBAQQD-UHFFFAOYSA-N	317.404	3.921	0	50	DHAA	
CSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2	5072966	FMBPWIGDBKLIDJ-UHFFFAOYSA-N	312.438	3.917	0	50	DHAA	biogenic
COc1ccc(Cl)cc1NC(=O)Cn1ccc2ccccc21	9273710	XSTVRCCDWCNMKT-UHFFFAOYSA-N	314.772	3.942	0	50	DHAA	
Cc1csc(NC(=O)CSc2ccc3ccccc3n2)n1	10962781	NBAYVHQTNRBXOO-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccco2)cc1	12138360	MRRFPGZJBCEPCN-UHFFFAOYSA-N	314.385	3.794	0	50	DHAA	
CCn1c2ccccc2c2cc(CN3CCCN(C)CC3)ccc21	19536161	SWPUFUCZIPCXGD-UHFFFAOYSA-N	321.468	3.952	0	50	DHAA	
CN(Cc1cccnc1Cl)Cc1cccn1-c1nccs1	65398838	PUTMVEILHKRTAV-UHFFFAOYSA-N	318.833	3.614	0	50	DHAA	
Cc1ccsc1CN1CCC(=O)N(CC2CC2)[C@@H](C(C)C)C1	71419187	BHVQJFFUZSUMCL-MRXNPFEDSA-N	320.502	3.525	0	50	DHAA	
Cc1ccc(-n2ccnc2-c2ccc(-n3ccnc3)cc2)c(O)c1	77339669	CADXAHRYIIREJW-UHFFFAOYSA-N	316.364	3.739	0	50	DHAA	
FC(F)(F)C(Oc1ccnc(Br)c1)C(F)(F)F	169725571	KDSRIFIXVQEJNY-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
O=C(NCc1cnoc1-c1ccc(F)cc1)c1ccccc1F	169751132	UMTVREPNFLCOCJ-UHFFFAOYSA-N	314.291	3.550	0	50	DHAA	
C[C@@H](C1CC1)N(C)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1	181108934	DJZUNZWXUXBNJY-QMMMGPOBSA-N	308.332	3.763	0	50	DHAA	
Nc1ncc(-c2c(O)c(Cl)c(Cl)c(O)c2Cl)s1	196609948	BKGFCODNMAMEBO-UHFFFAOYSA-N	311.577	3.764	0	50	DHAA	
CCOC(=O)[C@@H](CC)Sc1nnc(-c2sccc2C)o1	225441760	WYLQCWQJZYIVFP-SECBINFHSA-N	312.416	3.540	0	50	DHAA	
C[C@@H]1CCN(C(=O)CN(C)c2ccccc2)[C@H]2CCCC[C@H]21	230102808	ZZYOEGPAVVOFKS-NJAFHUGGSA-N	300.446	3.550	0	50	DHAA	
Cc1ccc(CCC(=O)N2CCCCC[C@@H]2c2ncon2)s1	291801691	ZKENVYBOQJRBFG-CQSZACIVSA-N	319.430	3.516	0	50	DHAA	
Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1cc(C)n(C(C)C)n1	451362355	QCVBFPXOEXJLLT-UHFFFAOYSA-N	323.400	3.723	0	50	DHAA	
O=C(Nc1ccc2c(n1)CCC2)N1CCC[C@@H]1c1ccc(O)cc1	931672448	BEDMLIPVXZSVML-QGZVFWFLSA-N	323.396	3.645	0	50	DHAA	
O=C(c1ccc(F)c2occc12)N1CCCC[C@@H]1c1cn[nH]c1	932796012	UMAOXVZZGNNCTD-OAHLLOKOSA-N	313.332	3.662	0	50	DHAA	
CO[C@@H](C(=O)N(Cc1ccc(C)s1)C1CC1)c1ccccc1	952975024	RFRSGWFAIOIHCH-QGZVFWFLSA-N	315.438	3.935	0	50	DHAA	
O=S(=O)(Nc1cc2ccccc2cn1)c1ccc(Cl)s1	1256401051	DYGDOLHFNMHKOT-UHFFFAOYSA-N	324.814	3.751	0	50	DHAA	
C[C@H]1c2ccccc2C[C@H]1NC(=O)NC[C@H]1CCC[C@H](F)C1	1775984744	LDTHMGJDGFUYHP-GZIXRCOHSA-N	304.409	3.542	0	50	DHAA	
COC[C@@H](C)n1ccnc1-c1cc2ccc(Cl)cc2nc1O	1857686347	RWNQYEAGHBKHLQ-SNVBAGLBSA-N	317.776	3.665	0	50	DHAA	
C[C@@H](C(=O)Nc1ccc(CN(C)C)cn1)c1cc2ccccc2o1	2325741317	BVCVPDIKBYOEHQ-CYBMUJFWSA-N	323.396	3.632	0	50	DHAA	
CCC[C@H]1CCC[C@@H]1C(=O)Nc1cccn(C(C)(C)C)c1=O	2325823314	NKZCISAROXIQGE-KBPBESRZSA-N	304.434	3.758	0	50	DHAA	
O=S(=O)(c1ccc2ccccc2c1)N1CCCc2ccccc21	51576	WWSWFLFHNAGJJF-UHFFFAOYSA-N	323.417	3.981	0	50	DHAA	
CCc1nnc(NC(=O)c2cccc(Cl)c2Cl)s1	97594	RRCHZAVBUCHROD-UHFFFAOYSA-N	302.186	3.660	0	50	DHAA	
Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)c(Cl)cc12	306482	NNDDGYKXHGBXEG-UHFFFAOYSA-N	314.724	3.974	0	50	DHAA	
O=C1CCCC[C@H]1[C@](O)(C(=O)c1ccccc1)c1ccccc1	330258	PXBWAWRNLQTXPA-XLIONFOSSA-N	308.377	3.516	0	50	DHAA	
Cc1cc(C)[n+]2c(-c3ccc(Br)cc3)csc2n1	390267	TXHAWTHMSXVWFS-UHFFFAOYSA-N	320.235	3.928	0	50	DHAA	
Cc1cc(S(=O)(=O)N2CCCC[C@H]2C)c(Cl)cc1Cl	452198	LCLKVONZSJXNNL-SNVBAGLBSA-N	322.257	3.865	0	50	DHAA	
COc1ccccc1-c1nn2c(-c3cccc(C)c3)nnc2s1	530792	SWKVMKBGADCLQT-UHFFFAOYSA-N	322.393	3.837	0	50	DHAA	
CC[C@H](c1cccc(C(=O)O)c1)[C@H](C(C)=O)c1ccc(O)cc1	1602623	SQTDYMQRTGUSGR-QZTJIDSGSA-N	312.365	3.957	0	50	DHAA	biogenic,in-vitro
O=C(NC1CC1)c1cccc(COc2ccc(Cl)cc2)c1	2761953	PSFCRLUJUBGUOQ-UHFFFAOYSA-N	301.773	3.811	0	50	DHAA	
O=C(CSc1ccccn1)Nc1cccc(Br)c1	4749701	XEPFQMYXBVOHCB-UHFFFAOYSA-N	323.215	3.575	0	50	DHAA	
CCCOc1cccc(C(=O)Nc2nnc(SCC)s2)c1	4804471	WRLPRDYYHGAQMW-UHFFFAOYSA-N	323.443	3.691	0	50	DHAA	
Cc1cccc(CNC(=O)c2ccc(CN3CCCCC3)cc2)c1	10448287	BOKITFUAOOAZLJ-UHFFFAOYSA-N	322.452	3.911	0	50	DHAA	
CC(C)(C)[C@H]1CCc2sc(C(=O)NC[C@H]3CCCO3)cc2C1	12381386	SCLWJOYIRBYXRX-UONOGXRCSA-N	321.486	3.808	0	50	DHAA	
Clc1cccc(CN2CCN(Cc3ccccc3)CC2)c1	19537391	NYHLRHXPYWIJDJ-UHFFFAOYSA-N	300.833	3.658	0	50	DHAA	
CCCCOC(=O)Nc1ccccc1C(=O)N1CCCCC1	22239148	FOSBAZXDEFXNCS-UHFFFAOYSA-N	304.390	3.661	0	50	DHAA	
CCN(CC)CCN(C)c1cc(C)c2ccc(Cl)cc2n1	23634752	WBQCJSGLITXPJE-UHFFFAOYSA-N	305.853	3.975	0	50	DHAA	
Cc1ccc(C(N)=O)c(-c2ccccc2OCc2ccccc2)n1	32520288	ZNSANDQBYWCHAL-UHFFFAOYSA-N	318.376	3.735	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)[C@@H]1CC(=O)c2ccccc21	55282327	BVOPJYAQYKCRRC-QGZVFWFLSA-N	311.381	3.779	0	50	DHAA	
Cc1ccsc1CN(C1CC1)[C@@H](C)C(=O)Nc1nccs1	65507406	QDQHJBJKTGYJSF-NSHDSACASA-N	321.471	3.505	0	50	DHAA	
CCCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCCC[C@@H]1O	72117734	IKYYMCXSPSLQHQ-GJZGRUSLSA-N	310.825	3.887	0	50	DHAA	
CCCCOC(=O)N1CCC[C@H]1c1nc(-c2ccccc2)no1	72144023	SCKGWQVGTLLQSB-AWEZNQCLSA-N	315.373	3.810	0	50	DHAA	
Cc1nccn1CCCC(=O)N1CCCCC[C@@H]1c1ccco1	76651668	LLIRISCTSDVXII-MRXNPFEDSA-N	315.417	3.709	0	50	DHAA	
Cc1ccc(Nc2ccc(NC(=O)c3cccc(F)c3)cc2)nn1	82230213	MCFAABYIYDBDGH-UHFFFAOYSA-N	322.343	3.920	0	50	DHAA	
COC(=O)c1cccc(CCN(C)Cc2ccc(Cl)cc2)c1	96027695	KRWAOXUOXCDBLN-UHFFFAOYSA-N	317.816	3.801	0	50	DHAA	
CNC(=O)c1cc(-c2ccc(NC(=O)OC)cc2)ccc1Cl	96152721	JYJAMLDKRHHVMU-UHFFFAOYSA-N	318.760	3.545	0	50	DHAA	
C[C@H](C(=O)NCc1ncc(-c2ccccc2)o1)c1ccccc1	129542204	GFLZTIPNYHJNGA-AWEZNQCLSA-N	306.365	3.762	0	50	DHAA	
CCc1oc(C(=O)N[C@@H](C)[C@@H](c2ccccc2)N(C)C)cc1C	170597962	YCFNTHBOPWBBCS-KSSFIOAISA-N	314.429	3.572	0	50	DHAA	
O=C(Cc1cccnc1)N1CCCCC[C@@H]1c1cccc(F)c1	223181553	HXPJFDWCUPWZJA-GOSISDBHSA-N	312.388	3.907	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)C2CCCCC2)CC1	255187173	BROSVZDRBMGSTA-SHTZXODSSA-N	324.465	3.519	0	50	DHAA	
Cc1cc(NC(=O)N2CC=C[C@@H]2C(C)C)n(C2CCCC2)n1	299771047	YQXPICTUPUGKQE-OAHLLOKOSA-N	302.422	3.735	0	50	DHAA	
Cc1nccc(-c2cccc(NC(=O)N3CC=C[C@H]3C(C)C)c2)n1	299776234	LVTGUXURJJKTQO-SFHVURJKSA-N	322.412	3.880	0	50	DHAA	
CC[C@H](SC)c1nc(-c2cc(N)nc3ccccc23)no1	952876455	QZZYQQZFEXOVOL-LBPRGKRZSA-N	300.387	3.681	0	50	DHAA	
Cc1oncc1C(=O)Nc1ccc(-c2cccc(F)c2F)cn1	1506418001	NHJUIQBVMLLNNT-UHFFFAOYSA-N	315.279	3.576	0	50	DHAA	
Fc1cc(F)c(CNCCc2ccc3ncccc3c2)cc1F	1875329545	BXCBKJNOIWSGBZ-UHFFFAOYSA-N	316.326	3.984	0	50	DHAA	
N[C@@H](Cc1ccccc1)Cc1nc(-c2cc3ccccc3o2)no1	2325747750	UFRSKLKGQDKYBF-HNNXBMFYSA-N	319.364	3.595	0	50	DHAA	
Clc1cncc(NCc2cnc(-c3ccccn3)s2)c1	2325825123	FMZMWPAJASOFQK-UHFFFAOYSA-N	302.790	3.866	0	50	DHAA	
CC(F)(F)c1cccc(NS(=O)(=O)c2sccc2F)c1	2325840533	DRTSFEXREANIGD-UHFFFAOYSA-N	321.345	3.800	0	50	DHAA	
CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)c2ccco2)cc1	111577	WXRYWWVHGLSKGB-CQSZACIVSA-N	315.369	3.523	0	50	DHAA	
C[C@H](NC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1	146298	DITUNVVCHPBJKX-LBPRGKRZSA-N	311.410	3.532	0	50	DHAA	
O=S(=O)(Nc1ccccn1)c1ccc(C2CCCCC2)cc1	270095	LYIYSZJVXWQNNF-UHFFFAOYSA-N	316.426	3.930	0	50	DHAA	
Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccccc1F	302593	ZQTLIRYVFTUXBO-UHFFFAOYSA-N	300.289	3.728	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)[C@H](OC)c1ccccc1	328829	DTVUHKBSONUYRD-OAHLLOKOSA-N	305.761	3.675	0	50	DHAA	
CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21	2576349	XSHQBIXMLULFEV-UHFFFAOYSA-N	317.396	3.984	0	50	DHAA	in-vitro
C[C@H]1C(c2ccccc2)=[N+]([O-])[C@](C)(c2ccc(Cl)cc2)N1O	3904800	DTVMNQRNCCSXAT-YVEFUNNKSA-N	316.788	3.606	0	50	DHAA	
CC[C@@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccccc1	4722232	COCZPHUFQFMKDL-MRXNPFEDSA-N	302.462	3.606	0	50	DHAA	
COc1ccc(CCNC(=S)c2ccc(Cl)cc2)cc1	4810915	KREKZAJXUHXVBU-UHFFFAOYSA-N	305.830	3.856	0	50	DHAA	
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2ncc(C)s2)c1	13329721	BSBWSCPJEWFQCK-SNVBAGLBSA-N	310.806	3.819	0	50	DHAA	
O=C(O)c1ccc(OCc2cccc(Br)c2)cc1	13413102	GVPOODVGKYUSNC-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc1C	16605267	GFFXDPGMJSXOER-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
CC(C)(C)c1cc(CN2CC[C@@H](c3ccccc3F)C2)n[nH]1	72425141	CSDHAFIIAANBKK-CYBMUJFWSA-N	301.409	3.836	0	50	DHAA	
CSc1ncccc1C(=O)N1CCC[C@H]1c1ccc(F)cc1	77298893	GXNOCRRBZHJJRY-HNNXBMFYSA-N	316.401	3.920	0	50	DHAA	
Cc1cc(C)c(NC(=O)N(C)Cc2c[nH]nc2C)c(Cl)c1	97492566	ANNDQFWECLQQCU-UHFFFAOYSA-N	306.797	3.652	0	50	DHAA	
CC1=C(O)C(C)(C)[C@@H](c2ccc(Br)cc2)OC1=O	101073462	YEVSIRVXQAYMTB-GFCCVEGCSA-N	311.175	3.905	0	50	DHAA	
C/C(=N\[S@@](=O)C(C)(C)C)c1ccc(Br)cc1	141634202	UGAMXWQQSPEBGU-SCZPIIQISA-N	302.237	3.720	0	50	DHAA	
C[C@H](C(=O)N(CCN)Cc1ccccc1)c1cc2ccccc2o1	184178088	OBFLCQZDGMPXTF-HNNXBMFYSA-N	322.408	3.524	0	50	DHAA	
O=C(CCCC1CCCC1)N1Cc2cnnn2Cc2ccccc21	188990299	KUAMWMYSKAQFEH-UHFFFAOYSA-N	324.428	3.534	0	50	DHAA	
C[C@H](c1cccnc1)N(C)Cc1cc(F)ccc1-n1cccn1	215978388	IVADIJJASNNJDA-CQSZACIVSA-N	310.376	3.599	0	50	DHAA	
CC(C)n1cc(CN(Cc2ccncc2)Cc2ccco2)cn1	219178362	SYJWNJWNMDTMJS-UHFFFAOYSA-N	310.401	3.654	0	50	DHAA	
C/C(=C\C(=O)NC[C@@H]1CCN(c2ccc(Cl)cc2)C1)C1CC1	222154316	MYGZLCWKPIYASV-UELRPHRMSA-N	318.848	3.639	0	50	DHAA	
c1cc(CN(Cc2nnc(C3CC3)o2)C2CCCC2)cs1	244701089	KAAGWZFFGTXRME-UHFFFAOYSA-N	303.431	3.953	0	50	DHAA	
CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@@H]3C=CC=C[C@H]32)C(=O)C1	247925841	PFIATCKNWAZFSM-XVSDVWIESA-N	322.404	3.848	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)O[C@@H]3[C@@H]4CCO[C@H]4C3(C)C)cc2C1	252516570	UJIDQFKCAPSQCE-QTDMDRALSA-N	320.454	3.843	0	50	DHAA	
C[C@@H](NC[C@@H]1CCN(c2ccccc2)C1)c1cc(O)ccc1F	872022758	ZSNQWQLCBOURIR-CABCVRRESA-N	314.404	3.708	0	50	DHAA	
CC[C@@H](NC(=O)N1CCC[C@H](OC)CC1)c1csc(C)c1	888094382	RJVPZIQGPFUHHP-LSDHHAIUSA-N	310.463	3.718	0	50	DHAA	
CN(CC1CCN(Cc2ccccc2)CC1)c1ccncc1F	1529195505	LFSCDJKGLGIONJ-UHFFFAOYSA-N	313.420	3.569	0	50	DHAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1cccc(C=O)c1	1772717738	IKAIFUXROOOGBZ-YPMHNXCESA-N	313.180	3.996	0	50	DHAA	
Cc1nscc1NC(=O)C(C)(C)COCc1ccccc1	1875275507	FQUIAQBOKXHJLN-UHFFFAOYSA-N	304.415	3.633	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@H]2C[N@@]2CC2CC2)cc1	1875385344	RASXTQIIABQQKB-WIYYLYMNSA-N	309.409	3.739	0	50	DHAA	
Cc1cc2c(CNCc3c[nH]nc3C(F)(F)F)cccc2[nH]1	2325812339	NLPGBPHGZYYRHT-UHFFFAOYSA-N	308.307	3.508	0	50	DHAA	
Cc1nc(NC(=O)c2ccccc2Br)sc1C	35716	XQHYXKZONYURHO-UHFFFAOYSA-N	311.204	3.775	0	50	DHAA	
O=C(NCc1ccccn1)c1sc2ccccc2c1Cl	62273	OSPKRHRHYCDPPO-UHFFFAOYSA-N	302.786	3.880	0	50	DHAA	
Cn1nc(C(F)(F)F)c(C=O)c1Oc1cccc(Cl)c1	166135	YWARXIFXZIXZNJ-UHFFFAOYSA-N	304.655	3.697	0	50	DHAA	
O=S(=O)(NC1CCCCCC1)c1cc(Cl)ccc1Cl	272755	FTWWKEYDICEESR-UHFFFAOYSA-N	322.257	3.995	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)OCc1ccc2c(c1)OCO2	395329	WBHZUBCSWXVXIL-UHFFFAOYSA-N	305.717	3.817	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)Nc1ccc(F)c(Cl)c1	400345	SNNMMAYNWBFHKO-UHFFFAOYSA-N	322.723	3.910	0	50	DHAA	
C[C@H](O)c1nc2ccccc2n1Cc1c(F)cccc1Cl	572471	BITNFBMDDYSJPX-JTQLQIEISA-N	304.752	3.930	0	50	DHAA	
COc1ccc(-c2noc(CCCc3ccccc3)n2)cc1OC	2197644	UKNXBVBWXCQOKD-UHFFFAOYSA-N	324.380	3.929	0	50	DHAA	
COc1ccccc1N(C(=O)c1ccccc1O)[C@@H](C)C1CC1	3167975	CVFINGUXDHOYNZ-ZDUSSCGKSA-N	311.381	3.846	0	50	DHAA	
O=C(CCC1CCCC1)NCCCNC(=O)CCC1CCCC1	4646783	RAPKZXLPBNNBNG-UHFFFAOYSA-N	322.493	3.550	0	50	DHAA	
CCCn1nc(NC(=O)c2ccco2)c2cc3ccccc3nc21	9359514	WKYCPLOBUNGCQW-UHFFFAOYSA-N	320.352	3.840	0	50	DHAA	
CC[C@@H](C)NC(=O)c1csc2nc(-c3cccc(F)c3)cn12	11664127	JNFXWJDQPSGWTL-SNVBAGLBSA-N	317.389	3.730	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)c2ccccc2C)c1	12138319	AASKLFAHUZLDDL-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
CCc1ccc(CN(C)c2nncc(-c3cccc(F)c3)n2)cc1	12441851	XSOFGMIHFOIDJA-UHFFFAOYSA-N	322.387	3.877	0	50	DHAA	
Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1	15503037	BHIMZNCCCKSZDX-QFBILLFUSA-N	322.408	3.741	0	50	DHAA	
Cc1ccccc1OC[C@H](O)Cn1c(C2CC2)nc2ccccc21	16903125	PABKJZXJDDAJLH-MRXNPFEDSA-N	322.408	3.662	0	50	DHAA	
O=C(C[C@@H]1CN2CC[C@H]1[C@@H](c1ccccc1)C2)c1ccccc1	43193707	JIZBWDWEBVCROJ-VAMGGRTRSA-N	305.421	3.995	0	50	DHAA	
CSc1cccc(CN(C(=O)c2cccn2C)C(C)C)c1	67654958	UPMMOIXNQBZBLG-UHFFFAOYSA-N	302.443	3.798	0	50	DHAA	
CC(C)=CCC[C@H](C)CN1CCN(Cc2ncccc2C)CC1	72158803	CZQXSKMWNRXKJC-SFHVURJKSA-N	315.505	3.890	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@@H](c3ccccc3C)C2)no1	77453954	OQRONTFHPNOZKQ-OAHLLOKOSA-N	312.413	3.955	0	50	DHAA	
Cc1cc(C)n(-c2cccc(-c3nccn3C[C@@H]3CCCO3)c2)n1	82099780	VYBKPTHIUJFEJC-SFHVURJKSA-N	322.412	3.532	0	50	DHAA	
CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C)s3)cs2)C1	127758728	ZLFJLYGLUWVJAN-GFCCVEGCSA-N	306.456	3.906	0	50	DHAA	
Cc1nc(CC(=O)N[C@H]2CCCc3sccc32)c(C)s1	159880928	LAGXWMRZGUFIJX-LBPRGKRZSA-N	306.456	3.558	0	50	DHAA	
Cc1cc2c(NCc3nccn3-c3ccccc3)ncnc2s1	170616241	NHZHMUBAMYNESI-UHFFFAOYSA-N	321.409	3.798	0	50	DHAA	
CCCOc1cccc(CNc2cccc3c2OCC[C@@H]3O)c1	184067613	WTMVRPNJWKYTPA-SFHVURJKSA-N	313.397	3.903	0	50	DHAA	
Cc1cc(Cl)c(NC(=O)N2CC[C@H](C)[C@@H]2CO)cc1Cl	190122742	GAHZSKKHUUNCRE-SDBXPKJASA-N	317.216	3.536	0	50	DHAA	
Cc1ccsc1[C@H]1CCN(Cc2coc(C(C)C)n2)C[C@@H]1O	210414204	YTICIZNKKPAZIE-GJZGRUSLSA-N	320.458	3.518	0	50	DHAA	
CC[C@H](C(=O)OCC(=O)N1[C@H](C)CCC[C@H]1C)c1ccccc1	239309570	HSFSMAMJZRQHBZ-INMHGKMJSA-N	317.429	3.513	0	50	DHAA	
C[C@H](C(=O)N1CCC[C@H]1c1ccccc1)[C@H](N)c1ccccc1	239366913	AGSKPWPTCXZGGR-SNRMKQJTSA-N	308.425	3.686	0	50	DHAA	
C[C@H]1C[C@@H](C)O[C@H]1C(=O)Nc1nc2c(Cl)cccc2s1	407957847	NBNPUJAXCCATDQ-JOAULVNJSA-N	310.806	3.702	0	50	DHAA	
O[C@H]1CCCC[C@@H]1Nc1ccc(-c2cncc(C(F)F)c2)cn1	629745797	CCQUWRHSSHTRQB-GJZGRUSLSA-N	319.355	3.797	0	50	DHAA	
C[C@H](NCC1([S@](C)=O)CC1)c1cc(Cl)cc(Cl)c1F	692381888	YUULKDVHSHOILZ-RLBGWGEZSA-N	324.248	3.694	0	50	DHAA	
O[C@H](c1cc(F)ccc1F)C1CCN(Cc2ccco2)CC1	839160696	SFWBFMVIGKHSTG-KRWDZBQOSA-N	307.340	3.503	0	50	DHAA	
Cc1cc(C(=O)Nc2c(C)c(-c3ccccc3)nn2C)cnc1C	1529168314	ZVRNNUYZDOCRFC-UHFFFAOYSA-N	320.396	3.660	0	50	DHAA	
COc1nccc(C)c1CN[C@@H](C)c1ccc2ccccc2n1	2325799621	LULRWDVRLNADSI-AWEZNQCLSA-N	307.397	3.798	0	50	DHAA	
CC(C)Cc1ccc(C(=O)N[C@H](CC2CCCC2)C(=O)O)s1	2325853641	XGYKANWEWFAHAY-CQSZACIVSA-N	323.458	3.710	0	50	DHAA	
C[C@H](CN=c1cc[nH]c2cnccc12)Oc1ccc(Cl)cc1	2325855533	FDJVRQRBZOBWBZ-GFCCVEGCSA-N	313.788	3.585	0	50	DHAA	
C[C@@H](NC(=O)c1cccc(Br)c1)c1ccccc1	62691	HMYKUFFNKSBISJ-LLVKDONJSA-N	304.187	3.940	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OC	361962	CDZHDNBFYUZNFY-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](Cc3cc(C)cc(C)c3)C2=O)cc1	2876966	QBYXYSJBOPZARN-QGZVFWFLSA-N	307.393	3.734	0	50	DHAA	
COc1ccc(-c2c(C)nn(Cc3ccccc3)c2N)cc1OC	3147476	AJGRKCBMENDJTG-UHFFFAOYSA-N	323.396	3.506	0	50	DHAA	
CC(=O)Nc1cccc(C(=O)Nc2ccc(C)c(Cl)c2)c1	3612255	UJSOYMIQHIEAHT-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
Cc1ccc(NC(=O)[C@]2(c3ccccc3)CCC(=O)[C@H]2C)cc1	5019432	MRQHYIGWVUXPHZ-FOIQADDNSA-N	307.393	3.871	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2ccccc2OC(C)C)c1	8722946	JKYXLHYIIRSJKB-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
O=C(N[C@@H]1CCCc2nc(-c3ccccc3)ncc21)C1CCCC1	12703476	RGLCFUPJIUVVAV-GOSISDBHSA-N	321.424	3.827	0	50	DHAA	
CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C2CCCC2)C1	12749679	ZRLVGCJPINNMJD-FQEVSTJZSA-N	315.457	3.817	0	50	DHAA	
c1ccc(Oc2ncccc2-c2noc([C@H]3CCCO3)n2)cc1	19740389	FLKCBEHXTLJFHL-CQSZACIVSA-N	309.325	3.775	0	50	DHAA	
O=C(O)C[C@H](c1ccccc1)c1cccc(Br)c1O	23550116	QOOGKPUYRCEKRD-GFCCVEGCSA-N	321.170	3.761	0	50	DHAA	
Cc1ccc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)nn1	36705709	YTPSGHGTQNPBQL-UHFFFAOYSA-N	318.380	3.710	0	50	DHAA	
O=C(Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1	72441998	PCCOVSFNAOCOBD-UHFFFAOYSA-N	309.300	3.660	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)NCc1c(F)cccc1Cl	91644258	BOVDYUWCSJGRFY-UHFFFAOYSA-N	323.799	3.749	0	50	DHAA	
CCCc1nnc(N2CCC(c3nccn3C(C)C)CC2)s1	92099827	JPQFBDMODFZBKX-UHFFFAOYSA-N	319.478	3.652	0	50	DHAA	
Cc1ccc(N2CCC[C@@H](c3nccn3CC3CCC3)C2)nc1	95352441	FMVGRUOMUJIFKU-QGZVFWFLSA-N	310.445	3.771	0	50	DHAA	
COCCc1noc(-c2ccc(-c3ccccc3Cl)o2)n1	96152340	RJCUJUUUFFQBCH-UHFFFAOYSA-N	304.733	3.839	0	50	DHAA	
O=C(CCc1n[nH]c2c1CCCC2)N1CCC[C@H]1c1ccccc1	97785494	DXYILINEKYVMAZ-IBGZPJMESA-N	323.440	3.585	0	50	DHAA	
COc1ccccc1[C@H]1CCCN1C(=O)Cc1ccsc1	171198041	YKVJYUSNJJKZNB-OAHLLOKOSA-N	301.411	3.663	0	50	DHAA	
CCC1=C(C(=O)Nc2cn(-c3ccccc3)nc2C)CCCO1	190105646	YOASNIYLIQPZNU-UHFFFAOYSA-N	311.385	3.594	0	50	DHAA	
Cc1nn(C)cc1[C@@H](C)NCC1=Cc2cc(Cl)ccc2OC1	237424807	AXKSFGFQDFPELN-LLVKDONJSA-N	317.820	3.509	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1	239274808	ASDQMGPJYCIRJK-IEBDPFPHSA-N	312.196	3.919	0	50	DHAA	
O=C(CC[C@H]1CCNC1)Nc1ccc2c(c1)oc1ccccc12	261703852	CVKBBEGQOJZEQY-ZDUSSCGKSA-N	308.381	3.914	0	50	DHAA	
COc1ccc(Cl)cc1CN1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	294207794	IKKYFKDEDACPDU-DFBGVHRSSA-N	323.820	3.566	0	50	DHAA	
CC(C)Cn1cc(NC(=O)N[C@H]2CCCc3ccccc32)cn1	331794037	QNIRMPOIFPMXNW-KRWDZBQOSA-N	312.417	3.738	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1cnoc1-c1ccccc1	426434445	IWIDQGGXEHDMGK-QGZVFWFLSA-N	321.380	3.960	0	50	DHAA	
CC1(C)CCCc2sc(NC(=O)c3ccc(O)cc3F)nc21	436608035	SZCWSFNDMHUAIX-UHFFFAOYSA-N	320.389	3.854	0	50	DHAA	
O=C(C[C@]12CCCC[C@@H]1C2(F)F)N=c1cc[nH]c2ccccc12	622781044	DKAMLFIIJHJRLG-DOTOQJQBSA-N	316.351	3.811	0	50	DHAA	
Cc1cc(Cl)ccc1OCCCc1nnc2n1CCCC2	749739994	IZBQNVUMWUUFLZ-UHFFFAOYSA-N	305.809	3.588	0	50	DHAA	
C[C@H](c1cnn(C)c1)n1ccnc1-c1ccc2cccc(F)c2n1	1857689950	PYBHGJKLPZNOOI-GFCCVEGCSA-N	321.359	3.580	0	50	DHAA	
CCc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)nc1	1857705051	PZRLFBCMBOYOIM-PKOBYXMFSA-N	324.472	3.772	0	50	DHAA	
c1cc(Sc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)ccn1	1875380911	DQCIWNWBVXOJDJ-YWZLYKJASA-N	312.438	3.706	0	50	DHAA	
Cc1ccc(C)c(NC(=O)CSc2nc3ccccc3[nH]2)c1	244476	LTEDSZDMSJSGDM-UHFFFAOYSA-N	311.410	3.911	0	50	DHAA	
O=C(NCCC(c1ccccc1)c1ccccc1)C(F)(F)F	442203	WIYQUGLQLHRYPZ-UHFFFAOYSA-N	307.315	3.887	0	50	DHAA	
c1ccc(-c2nnc(OC[C@@H]3CCCO3)c3ccccc23)cc1	531659	YQSBXKRJTUXTJL-HNNXBMFYSA-N	306.365	3.855	0	50	DHAA	
O=C(COc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1	1449230	VGPOBWBIGCAKJU-UHFFFAOYSA-N	313.250	3.862	0	50	DHAA	
Cc1cccc(Cl)c1OCCOCCN1CCC(C)CC1	2956429	ZCTCDRCCEKXUMW-UHFFFAOYSA-N	311.853	3.776	0	50	DHAA	
CC[C@H](C)OP(=O)(CC(=O)N(CC)CC)O[C@@H](C)CC	3075440	XBEYPEFIJYPKLA-STQMWFEESA-N	307.371	3.678	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@H](c1c(Cl)cccc1Cl)NCC2	4031363	ADCRKOWUVHTZCP-KMUNFCNLSA-N	300.229	3.949	0	50	DHAA	biogenic
COC(=O)c1sc(NC(=O)c2csc(C(C)C)c2)nc1C	13746683	YYZJDKWZZVSETP-UHFFFAOYSA-N	324.427	3.675	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(OC)c2ncccc12	15840593	ILJZHIKFVVWNHT-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	
O[C@]1(c2ccc3ccccc3c2)CCN(Cc2ccccc2)C1	19799215	PEQIKECHNQQLCA-OAQYLSRUSA-N	303.405	3.933	0	50	DHAA	
Cc1cc(-c2c[nH]c([C@H]3CC(=O)N(CC(C)C)C3)n2)c(C)s1	23582020	LNFIVUYEYFYXGD-ZDUSSCGKSA-N	317.458	3.727	0	50	DHAA	
FC(F)(F)c1cc(Br)ncc1Br	30714856	JKLDXTVIVWCPBX-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
CC(C)Cc1cc(C(=O)NCc2c(F)cccc2Cl)on1	91974325	OLUSYOSFGNUIIG-UHFFFAOYSA-N	310.756	3.596	0	50	DHAA	
Cc1ccc(C)c(N2C(=O)C[C@@H]([C@H](C)c3ccccc3)C2=O)c1	101248240	FMMMGTNUTFPOPO-WBVHZDCISA-N	307.393	3.987	0	50	DHAA	
NCc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2	169795011	PUKFUTRDKSJPJQ-UHFFFAOYSA-N	307.441	3.799	0	50	DHAA	
Cc1c(Nc2ccc(C(F)(F)F)nn2)cnn1C1CCCC1	195309400	UBYRHUPFEBADKP-UHFFFAOYSA-N	311.311	3.859	0	50	DHAA	
Cc1cc(Cl)cc(C)c1CN[C@H](Cc1ccccc1)C(=O)O	263401457	IFHGQKJQOLVAGH-QGZVFWFLSA-N	317.816	3.742	0	50	DHAA	
Cc1cc(NC(=O)c2cc(-c3ccc[nH]3)n[nH]2)ccc1Cl	263618566	UJSLAUCVWKBNDT-UHFFFAOYSA-N	300.749	3.619	0	50	DHAA	
CCC[C@@]1(CO)CCCN1C(=O)c1sc(C(C)(C)C)nc1C	332679108	JLZNJSXUIPSPFU-KRWDZBQOSA-N	324.490	3.516	0	50	DHAA	
Cc1cc(NC(=O)C2CC(C)(C)C2)ccc1C(=O)NC(C)C	352694522	XASILTIYRIVVQX-UHFFFAOYSA-N	302.418	3.508	0	50	DHAA	
CC[C@H](NC(=O)c1cc(C(C)C)no1)c1nc(C)c(C)s1	584892637	GFRNDJDPCCWQHT-NSHDSACASA-N	307.419	3.752	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)N(C)CCC2(O)CCCC2)cc1	820618059	DYVXNHYPJJXYMU-HNNXBMFYSA-N	321.486	3.629	0	50	DHAA	
O=C(CCC(F)(F)F)N1CCCC[C@H]1Cc1ccc(O)cc1	1472325908	LGFAAMQVZASGJL-ZDUSSCGKSA-N	315.335	3.658	0	50	DHAA	
Cc1cc(N2CCCN3CCC[C@H]3C2)nc2cc3c(cc12)CCC3	1529105246	ZXEGWRMXTORLNW-SFHVURJKSA-N	321.468	3.706	0	50	DHAA	
O[C@H]1CC[C@H](n2ccnc2-c2ccc3cccc(F)c3n2)CC1	1857682059	HBCOMPBOCLTMGR-HDJSIYSDSA-N	311.360	3.713	0	50	DHAA	
Cc1ccc(-n2nc(CC(C)C)nc2[C@@H]2C[C@@H]3CC[C@H]2O3)cc1	1857733123	WHFGRLDKKHZJME-GVDBMIGSSA-N	311.429	3.809	0	50	DHAA	
CCOc1cc(-c2nccn2[C@@H]2COc3ccccc32)ccc1O	1857737357	JCZCLKLHDUBJOV-OAHLLOKOSA-N	322.364	3.636	0	50	DHAA	
O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1ccco1	2325760609	JWEATXVGKQTWNL-KRWDZBQOSA-N	306.365	3.734	0	50	DHAA	
Cc1ccccc1C[C@H](C)NC[C@H](CO)Cc1ccccc1C	2325841177	HKLNUTVHQKWTGN-RBUKOAKNSA-N	311.469	3.675	0	50	DHAA	
COc1ccc(C(=O)Oc2ccccc2)cc1Br	38456	JBKOJEOKGBICNH-UHFFFAOYSA-N	307.143	3.677	0	50	DHAA	
CN(C)c1ccc(NC(=O)c2ccccc2Br)cc1	129347	AKEQDKIMDBCGSA-UHFFFAOYSA-N	319.202	3.767	0	50	DHAA	
CC(C)c1nccn1S(=O)(=O)c1cc(Cl)ccc1Cl	297215	QDZGXGTWFYTNRW-UHFFFAOYSA-N	319.213	3.550	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)Nc2c(C)cccc2C)cc1	400284	YVXAXGNZHDNCIX-UHFFFAOYSA-N	311.385	3.930	0	50	DHAA	
CC[C@@H](C)c1ccc(OCc2nnc(NC(C)=O)s2)cc1	447932	LIZUTYVIEBEFKY-SNVBAGLBSA-N	305.403	3.589	0	50	DHAA	
C[C@H]1CCCC[C@H]1NC(=O)CSc1nc2ccccc2o1	465149	IWGIROCRRGWDRW-NWDGAFQWSA-N	304.415	3.615	0	50	DHAA	
S=C(NC1CCCC1)N1CCC(Cc2ccccc2)CC1	469447	ROYLZNZEEOHKEZ-UHFFFAOYSA-N	302.487	3.758	0	50	DHAA	
Fc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1	1440156	NLOQHONDBQURJZ-UHFFFAOYSA-N	300.362	3.681	0	50	DHAA	
OC1=NC(=S)S/C1=C/c1ccc(Br)cc1	2536858	ZVYBZARCCHWNBP-VMPITWQZSA-N	300.202	3.778	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1	3152849	VEORRGKPMOQYNT-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
COc1ccccc1OCC(=O)Nc1ccc(F)c(Cl)c1	3383412	CQRQALWLLHRYNT-UHFFFAOYSA-N	309.724	3.505	0	50	DHAA	
O=C(Nc1nnc(-c2ccccc2)s1)Nc1ccccc1F	4551438	PZSFVLMSRZNOLN-UHFFFAOYSA-N	314.345	3.988	0	50	DHAA	
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1	4749351	ISLSERLBBZGJGN-UHFFFAOYSA-N	311.385	3.709	0	50	DHAA	
COCCOc1ccc(Cl)cc1NC(=O)c1cccs1	4810115	FCWMTBGWBZTTPW-UHFFFAOYSA-N	311.790	3.679	0	50	DHAA	
CC(C)c1cc(Br)ccc1OCCn1ccnc1	4842559	XPEMWVLXBPQEDD-UHFFFAOYSA-N	309.207	3.848	0	50	DHAA	
CCCc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1	6636484	JZGVJRSZQCJQDK-UHFFFAOYSA-N	315.320	3.762	0	50	DHAA	
Cc1oc(-c2ccc(Cl)cc2)nc1CN1C[C@H](C)O[C@H](C)C1	19721066	HALDWHRYVQODIK-TXEJJXNPSA-N	320.820	3.913	0	50	DHAA	
Fc1cccnc1Oc1cc(F)c(CN2CCCC2)c(F)c1	67489501	GRBSVZCBKSFPMU-UHFFFAOYSA-N	308.303	3.887	0	50	DHAA	
CC(C)c1nc(CCNC(=O)c2ccc3cc[nH]c3c2)cs1	67817321	DMYIROCOWWXZSU-UHFFFAOYSA-N	313.426	3.720	0	50	DHAA	
CSc1cccc(CN(C(=O)c2cccnc2)C(C)C)c1	67842945	SOYKTXMGFSNRAB-UHFFFAOYSA-N	300.427	3.854	0	50	DHAA	
Cc1cc(C)nc(CN(C)C(=O)Nc2ccc(Cl)nc2C)c1	96141162	NYXPCWADNWXDJN-UHFFFAOYSA-N	318.808	3.719	0	50	DHAA	
Cc1ccc(-c2ccc(CCc3nc([C@@H]4CCOC4)no3)o2)cc1	96159815	PDUNMAXEWUEFJM-OAHLLOKOSA-N	324.380	3.927	0	50	DHAA	
C[C@H](NC(=O)c1ccc2cc[nH]c2c1)c1nc2ccccc2n1C	136527256	ZOYFNMNQPLEDRI-LBPRGKRZSA-N	318.380	3.546	0	50	DHAA	
C[C@@H](c1cccs1)N(C)CC(=O)Nc1cc(C(C)(C)C)no1	139526962	JCRNBJAIUXJRNE-NSHDSACASA-N	321.446	3.665	0	50	DHAA	
COc1cccc(-c2nc(-c3cc(C)no3)cs2)c1OC	185920894	BSECTDOHVVRDTR-UHFFFAOYSA-N	302.355	3.791	0	50	DHAA	
Cc1ccc(F)c(C(=O)N[C@@H](C)Cc2cccnc2)c1Cl	221439447	MJMXEBKZCJFWMM-NSHDSACASA-N	306.768	3.544	0	50	DHAA	
C[C@@H](NCCOC[C@H]1CCCO1)C1(c2ccccc2)CCCC1	225407514	HQFZEECYLGEPCI-IEBWSBKVSA-N	317.473	3.672	0	50	DHAA	
CC(C)CC[C@@H](NCc1nnc2n1CCCCC2)c1ccoc1	225631702	BQZQGPPWEMFUJB-MRXNPFEDSA-N	316.449	3.865	0	50	DHAA	
CCN1CCC[C@H]1[C@H]1CCCN1C(=O)CCCc1cccs1	249700902	YEGIBBZXAWFRQE-DLBZAZTESA-N	320.502	3.546	0	50	DHAA	
Cc1nc2c(C(=O)N(CC(F)(F)F)C3CCC3)cccc2o1	280625550	YNHYIIJBWPXHHD-UHFFFAOYSA-N	312.291	3.693	0	50	DHAA	
CC1(C)CCc2ccccc2[C@@H](NC(=O)CCc2cncnc2)C1	293176024	NQFJFKNCYHFODR-SFHVURJKSA-N	323.440	3.629	0	50	DHAA	
CC[C@H](NC(=O)c1cc(CC(C)C)no1)c1nc(C)c(C)s1	299755379	AVNHNVHVTVCWJJ-ZDUSSCGKSA-N	321.446	3.828	0	50	DHAA	
Cc1cccc([C@@H]2CCCCN2C(=O)[C@@H](C)c2cncnc2)c1C	328595737	CVSVNPDRPADMDP-LPHOPBHVSA-N	323.440	3.951	0	50	DHAA	
CCC[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)OCCc1ccccc12	457127935	COSZWOOCQZLMGH-IAGOWNOFSA-N	313.441	3.513	0	50	DHAA	
CSc1ccccc1C(=O)N[C@H](c1cc(C)ccn1)C1CC1	534592635	OAIXUMISZWSNCI-KRWDZBQOSA-N	312.438	3.993	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(NC(=O)[C@H]2CC23CCC3)cc1	675288467	IPCWYCVONLRNJY-OAHLLOKOSA-N	300.402	3.800	0	50	DHAA	
Nc1cc(N2CCO[C@H](c3ccccc3Cl)C2)c(Cl)cn1	892326239	VXFDHVQXMXOOCC-AWEZNQCLSA-N	324.211	3.549	0	50	DHAA	
CCOCCC(=O)Nc1cc(Cl)ccc1N1CCC[C@@H](C)C1	952962592	GVCQDAKTENPRSH-CYBMUJFWSA-N	324.852	3.941	0	50	DHAA	
Cc1[nH]nc2ccc(C(=O)N(C)CCCc3ccccc3)cc12	1155564470	LGRXEVOCPZOZAR-UHFFFAOYSA-N	307.397	3.576	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(C(=O)CCC=Cc2ccccc2)C1	1857533039	VOLWSVOTWDOXSK-QGZVFWFLSA-N	315.413	3.583	0	50	DHAA	
COc1cc(Br)c(O[C@H]2CCCCO2)cc1C	401305	OMSDFRWSHALJIS-ZDUSSCGKSA-N	301.180	3.672	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1nc2c(s1)CCCC2	461648	WGWILZHXUSAGBT-UHFFFAOYSA-N	322.817	3.936	0	50	DHAA	
CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C	1069405	DUUCAQFEIQKUDC-UHFFFAOYSA-N	301.390	3.520	0	50	DHAA	
CCCCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1	2494310	TYQCWVYXUZQCJI-UHFFFAOYSA-N	319.426	3.839	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2oc1=O	2872621	QZGQTKIZZALGCR-UHFFFAOYSA-N	305.333	3.534	0	50	DHAA	
CCCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)ccc12	2967230	MXIPZSUERYAZBO-UHFFFAOYSA-N	302.370	3.740	0	50	DHAA	
CCC(CC)C(=O)Nc1ccc(Br)cc1C(=O)O	4825468	HQFGDHACKQLXCP-UHFFFAOYSA-N	314.179	3.522	0	50	DHAA	
COc1ccc(Br)cc1CN1C[C@@H](C)C[C@H](C)C1	4989253	FZIRFTYTVDUSAZ-RYUDHWBXSA-N	312.251	3.936	0	50	DHAA	
O=C(NCCc1ccccc1)c1ccoc1COc1ccccc1	5033003	CCAMRBIYNGUTJT-UHFFFAOYSA-N	321.376	3.831	0	50	DHAA	
CC(C)(C)OC(=O)N1CCCCN1C(=O)OCc1ccccc1	12336407	TUOLNRMGWOOMAY-UHFFFAOYSA-N	320.389	3.571	0	50	DHAA	
CC(=O)Nc1cc(NC(=O)c2ccccc2Cl)ccc1C	13956545	OHERTLYLSRBEJY-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
O=C(c1cccs1)N1CCc2onc(-c3ccccc3)c2C1	15070471	DNJBHWABUOBFMJ-UHFFFAOYSA-N	310.378	3.602	0	50	DHAA	
CC(=O)c1cc(CC(=O)NCc2cccc3ccccc23)cs1	19145052	OMYMXNAMKAMHHU-UHFFFAOYSA-N	323.417	3.963	0	50	DHAA	
Cc1cc(N2CCCCC2)n2ncc(-c3ccc(F)cc3)c2n1	21798939	QHQCRHFJMODHHN-UHFFFAOYSA-N	310.376	3.834	0	50	DHAA	
O=C(c1ccccc1)c1ccc(OCCCCn2ccnc2)cc1	22309808	NGGPMKBFEFRTHN-UHFFFAOYSA-N	320.392	3.973	0	50	DHAA	
Cc1ccccc1-c1noc(CN(C)C(=O)Nc2ccccc2)n1	65365487	MWOGKYCPFLBBKI-UHFFFAOYSA-N	322.368	3.709	0	50	DHAA	
Cc1cc(N(C)Cc2cc(C(C)C)on2)nc(-c2cccnc2)n1	65488744	YXOIFXRKPCECSO-UHFFFAOYSA-N	323.400	3.595	0	50	DHAA	
CC[C@@H](NC1CCN(C(C)=O)CC1)C12CC3CC(CC(C3)C1)C2	65528306	BERYOWOKMRUKCR-OFGIBPIPSA-N	318.505	3.582	0	50	DHAA	
Cc1ccc(C)c(-c2nccn2[C@@H](CC(=O)O)c2ccco2)c1	67954664	OOVQSWYWPYDRFR-HNNXBMFYSA-N	310.353	3.824	0	50	DHAA	
CCCC[C@@H](NC(=O)c1cn2cc(C)ccc2n1)c1cccnc1	91412535	MJAAKPSHOUYXHE-MRXNPFEDSA-N	322.412	3.699	0	50	DHAA	
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)CC1CCCC1	130492195	YOGYQYBQICZKNH-UHFFFAOYSA-N	314.429	3.750	0	50	DHAA	
CC(C)C[C@@H](C)N(C(=O)[C@H]1CCOC1)c1ccc2[nH]ccc2c1	170620362	HCXSXTUSXPQRNT-ZBFHGGJFSA-N	314.429	3.972	0	50	DHAA	
C[C@H](NC(=O)c1ccc2[nH]ccc2c1)c1nc2ccccc2[nH]1	171588469	QHVDDTVLHFEZDK-NSHDSACASA-N	304.353	3.535	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@H](N)c2ccccc2)CC1	219389316	JAIJWTGWXNIDPS-INIZCTEOSA-N	304.434	3.724	0	50	DHAA	
C[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	240244187	DKSOEQSXCJWNPW-BBRMVZONSA-N	310.397	3.960	0	50	DHAA	
COc1ncccc1NC(=O)C[C@H](c1ccccc1)n1cccc1	253412664	RRFBSVWKAYHVGD-QGZVFWFLSA-N	321.380	3.510	0	50	DHAA	
Fc1c(Br)ccc(OC(F)F)c1Br	263623690	JSXIXHOAZWHLOL-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CC1(C)C[C@H](O)c2cc(NCc3cn4ccccc4n3)ccc21	328593749	DTIAIJHZBMIAIA-KRWDZBQOSA-N	307.397	3.661	0	50	DHAA	
C[C@@H](c1ccon1)N(C)C(=O)c1cccc(-c2ccc(O)cc2)c1	426361913	INIDMWWVOKQKNH-ZDUSSCGKSA-N	322.364	3.880	0	50	DHAA	
O=C(c1ccc(-c2cncnc2)cc1)N1CCC2(CCCC2)C1	426701386	IPTWJUOIOXAFMW-UHFFFAOYSA-N	307.397	3.550	0	50	DHAA	
CN1CCC(N[C@@H]2CCCc3c2sc2ccccc32)CC1	480157466	FWGBGAPJCPSOJS-MRXNPFEDSA-N	300.471	3.963	0	50	DHAA	
Cc1ccc(CNC[C@H](O)c2ccccc2C(F)(F)F)nc1C	819363806	OBJNMMBBBYEDGJ-INIZCTEOSA-N	324.346	3.540	0	50	DHAA	
Cc1ccnc(CNC2(c3ccccc3)CC2)c1Br	865456535	YAODYRGORFIREN-UHFFFAOYSA-N	317.230	3.931	0	50	DHAA	
Cc1noc(CCCN2CC[C@@H](c3ccccc3F)C2(C)C)n1	879639868	BFBSMXBINYTHSD-HNNXBMFYSA-N	317.408	3.718	0	50	DHAA	
COc1ccc2ccccc2c1CCN[C@H]1CCCn2nccc21	926906033	QGJAOJPYFBSSKD-SFHVURJKSA-N	321.424	3.712	0	50	DHAA	
CCOc1ccc([C@@H](C)Nc2nccc(N(C)CC)n2)cc1	1161974846	LFISMTVPHYJTLS-CYBMUJFWSA-N	300.406	3.505	0	50	DHAA	
CO[C@H](C)c1nnc(NC(=O)c2ccc3oc(C)cc3c2)s1	1529152136	PFIUSUSKSIVBOS-SECBINFHSA-N	317.370	3.552	0	50	DHAA	
CSc1cccc(CN(Cc2nc(C(=O)O)co2)C(C)C)c1	1529195538	LRCGARWPVWUPOR-UHFFFAOYSA-N	320.414	3.505	0	50	DHAA	
C[C@@H](Nc1ccc2oc(CC(C)(C)C)nc2c1)c1ncnn1C	1875285189	GEIUJSAVMUWUGU-LLVKDONJSA-N	313.405	3.718	0	50	DHAA	
COc1nscc1[C@H](C)Nc1cccc2c(OC)ccnc12	1875285597	SBIQYLFINSQDOP-JTQLQIEISA-N	315.398	3.882	0	50	DHAA	
CC(C)c1ccc(-c2noc(-c3cccc4nnn(C)c34)n2)cc1	1875354281	SRTLSNKXLNRKAB-UHFFFAOYSA-N	319.368	3.809	0	50	DHAA	
CC(C)c1c(C(=O)N[C@@H]2C[C@]2(C)C2(C)CC2)nc2n1CCCC2	1875357716	UAQVPZQVJXEBPM-YJYMSZOUSA-N	315.461	3.651	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)NC[C@@H]3CCCO3)sc2c1	186009	LAOCYNSMGHHRAH-JTQLQIEISA-N	309.818	3.772	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)ccc2C)c(OC)c1	299097	JQZCABIHULHIGL-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
COC(=O)c1c(C)oc2ccc(OC(=O)c3cccs3)cc12	311633	BPFFCWQHXUAJEO-UHFFFAOYSA-N	316.334	3.809	0	50	DHAA	biogenic
OCc1ccc(OCc2ccc(F)cc2)c(Br)c1	476505	OOBCKFAHWSVENJ-UHFFFAOYSA-N	311.150	3.660	0	50	DHAA	
COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1	2482200	GZNLWQYOQRHZNH-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1	2490812	UABANPBDEMQHRF-UHFFFAOYSA-N	319.408	3.685	0	50	DHAA	
C[C@]12CC=C3C4=C(CC[C@H]3[C@@H]1CCC2=O)CC1(CC4)OCCO1	4026276	XUOQKQRMICQUQC-AOIWGVFYSA-N	314.425	3.936	0	50	DHAA	biogenic
CC(C)CC(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1	4825895	ICQXEKPTPIHPEW-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
CC(=O)c1ccccc1OCCOc1cccc2cccnc12	4841612	CULULYNLUWFBHN-UHFFFAOYSA-N	307.349	3.895	0	50	DHAA	
COc1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1	5559905	BKFLQMIUKQZJCO-UHFFFAOYSA-N	324.405	4.000	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	12404399	VJAKLRQAXKPBMI-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
CNc1ncccc1C(=O)N(C)Cc1cccc2ccccc12	20166991	PDLMADGOXUXAEI-UHFFFAOYSA-N	305.381	3.549	0	50	DHAA	
C[C@H](NCc1ccccc1C(F)(F)F)[C@H](O)c1ccccc1	20312721	HTMPOPZDCKLWDK-LRDDRELGSA-N	309.331	3.917	0	50	DHAA	
Cc1cccnc1C[C@H](C)n1cnc2sc(C)c(C)c2c1=O	32586961	CSZZUDPLFDQWML-NSHDSACASA-N	313.426	3.582	0	50	DHAA	
C[C@H](c1cccs1)n1ccnc1-c1cnc(N(C)C)s1	71755313	QNKLWNZCQUNFEG-SNVBAGLBSA-N	304.444	3.743	0	50	DHAA	
CN1CCC(Oc2ccc(NC(=O)C3CCCCC3)cc2)CC1	72139185	FRCWKSNWLYDUPZ-UHFFFAOYSA-N	316.445	3.678	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCCc2cnn(C)c2)C1	91468751	GWLDIIIFCCNWRW-IBGZPJMESA-N	317.477	3.728	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCn2ccc(C)n2)C1	91745384	HFXJYKDVRUOVRH-GOSISDBHSA-N	303.450	3.567	0	50	DHAA	
COCCC[C@@H]1CCCN(c2ccc3cccc(OC)c3n2)C1	96133803	SSCWSYCJCDAHGU-HNNXBMFYSA-N	314.429	3.886	0	50	DHAA	
CSc1ccc(CNc2nccc(-c3cccnc3)n2)cc1	96150283	JVPBYARPUFWFAW-UHFFFAOYSA-N	308.410	3.873	0	50	DHAA	
CC(C)Oc1ccc(Cl)cc1-c1ccc(C(=O)N(C)C)cn1	97446983	JLECGLRWHSMXPO-UHFFFAOYSA-N	318.804	3.891	0	50	DHAA	
c1ccc2c(c1)Cc1cc(CN3CC[C@H](N4CCCC4)C3)ccc1-2	97618967	XBEPMQNVHRSOPK-FQEVSTJZSA-N	318.464	3.928	0	50	DHAA	
C1=C[C@H]2C[C@H]1C[C@H]2CN1CCN(C/C=C/c2ccccc2)CC1	101136881	SCUXOUUQRRONJC-MRDKDWIFSA-N	308.469	3.530	0	50	DHAA	
COC(=O)c1sc2ccc3ncccc3c2c1Br	207737298	SRVUVLBNPDRACT-UHFFFAOYSA-N	322.183	3.999	0	50	DHAA	
CNc1nc(CN2CCC[C@@H]2c2ccccc2OC)cs1	244601913	DUGXGEZKBOOZFC-CQSZACIVSA-N	303.431	3.531	0	50	DHAA	
Cc1c(C(=O)Nc2cc3n(n2)CCCC3)oc2c(C)cccc12	286383673	GAIWOBVHIKIOHU-UHFFFAOYSA-N	309.369	3.835	0	50	DHAA	
CC1(C)[C@@H](c2ccccc2)CCN1C(=O)NCc1cccnc1	421815898	VUHZMQQRCIZFOQ-QGZVFWFLSA-N	309.413	3.559	0	50	DHAA	
CCN(Cc1ccc(SC)cc1)C(=O)NCCCSC	426525918	LGLDMBBOVNVTJP-UHFFFAOYSA-N	312.504	3.693	0	50	DHAA	
C[C@H]1CC(F)(F)CCN1C(=O)NC1(Cc2ccccc2)CC1	641834368	IZVWNJYQUQQFCI-ZDUSSCGKSA-N	308.372	3.591	0	50	DHAA	
C[C@@H](NC(=O)N[C@H]1COc2ccccc21)C1CCC(F)(F)CC1	847303553	VAMZWZUZTKQEHB-RISCZKNCSA-N	324.371	3.633	0	50	DHAA	
Cc1nsc(NC(=O)c2nc3ccccc3cc2C2CC2)n1	895727788	PQAVQHHPPHMDLJ-UHFFFAOYSA-N	310.382	3.524	0	50	DHAA	
Cc1oc2ccccc2c1CCNC(=O)[C@@H](C)c1cccc(O)c1	935420942	SKHQGPDYNMOCEF-ZDUSSCGKSA-N	323.392	3.909	0	50	DHAA	
Nc1nnc(SCCc2c(Cl)cccc2Cl)s1	1307254935	ASXAUWSXNNFRPE-UHFFFAOYSA-N	306.243	3.762	0	50	DHAA	
CCCC[C@H]1CN(c2nnc(C(C)C)s2)C[C@@H](C2CC2)O1	1616080138	LZXAYEBUZPNLRY-KBPBESRZSA-N	309.479	3.836	0	50	DHAA	
COc1cc(F)ccc1CN1CCC[C@]2(CCC[C@H]2OC)C1	1704300290	RDPYJSMPYXREBY-QZTJIDSGSA-N	307.409	3.615	0	50	DHAA	
CS[C@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl	1857799360	YIELMJNXWBPCHA-VIFPVBQESA-N	316.612	3.615	0	50	DHAA	
CC[C@@H](Cc1ccccc1)NC(=O)Nc1ccc2n[nH]cc2c1	1875258703	VOKHLGQITARIME-HNNXBMFYSA-N	308.385	3.706	0	50	DHAA	
O=C(O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	56467	ZKNSZZXBPSICFK-UHFFFAOYSA-N	313.136	3.862	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2F)c(C)c1	183407	HANSYHXUYSIMIX-UHFFFAOYSA-N	311.353	3.691	0	50	DHAA	
COc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1	312505	SIRFUNNOUCRVJF-UHFFFAOYSA-N	322.393	3.807	0	50	DHAA	
O=C(CSCc1ccccc1Cl)NCCc1ccccc1	379700	OYGXMLYGQHKUIS-UHFFFAOYSA-N	319.857	3.932	0	50	DHAA	
CC1=N/C(=C2/C=C(c3cccs3)Oc3ccccc32)C(=O)O1	2341453	SHBJVDYOZJBURV-VBKFSLOCSA-N	309.346	3.868	0	50	DHAA	
CCCCCCOC(=O)c1ccc(NC(=O)C(F)(F)F)cc1	2756145	FNFNAFVTSMUYES-UHFFFAOYSA-N	317.307	3.925	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)C(Cl)(Cl)Cl)cc1	2950603	ZTOUANSMTIZXRX-UHFFFAOYSA-N	324.591	3.562	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1	4006680	ZDIVORHTMZBGDB-UHFFFAOYSA-N	312.413	3.800	0	50	DHAA	
CCCCN1C(=O)c2cccc3c(N4CCCC4)ccc(c23)C1=O	4821003	IMHRTBDASYYYDR-UHFFFAOYSA-N	322.408	3.836	0	50	DHAA	
COc1ccc(CCN(C)C/C=C/c2ccccc2)cc1OC	4988823	RTZFYMJDTIHGPH-JXMROGBWSA-N	311.425	3.892	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)C)c1nc(-c2ccc(Cl)cc2)no1	4998115	CXNSGWVKOOJZGK-SECBINFHSA-N	307.781	3.613	0	50	DHAA	
Cc1ccc(NC(=O)NCc2nc(-c3cccc(C)c3)no2)cc1	6697314	BJMIKZSTOCAWOE-UHFFFAOYSA-N	322.368	3.675	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1ccccc1F	6746453	FXDLFMWLMJDSIU-HNNXBMFYSA-N	315.344	3.636	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C1	6848964	OCJGRKZKQSBPLD-DLBZAZTESA-N	313.397	3.561	0	50	DHAA	
CC(C)CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	12382073	MXJCTISBUHPTKW-UHFFFAOYSA-N	315.244	3.688	0	50	DHAA	
O=C(O)c1sccc1Oc1ccc(NC(=O)C2CC2)cc1	12957984	DUAHLEQQHLRHKJ-UHFFFAOYSA-N	303.339	3.587	0	50	DHAA	
Cc1ccc(Cl)cc1N1CCN(C(=O)CC(C)(C)C)CC1	13331793	XPLARSADSVJEST-UHFFFAOYSA-N	308.853	3.733	0	50	DHAA	
COc1ccc2cc(-c3n[nH]cc3CN3CCCCO3)ccc2c1	15069873	CJFOCZNFHBNDPE-UHFFFAOYSA-N	323.396	3.766	0	50	DHAA	
O=C(Cc1noc(/C=C/c2ccccc2)n1)Nc1ccccc1F	16578140	UIGPLSJJKXZJAG-ZHACJKMWSA-N	323.327	3.560	0	50	DHAA	
CCc1ccc(OCC(=O)Nc2cc(C(C)(C)C)on2)cc1	16602931	ZFXIZUXAPDIYMT-UHFFFAOYSA-N	302.374	3.552	0	50	DHAA	
COC(=O)Cc1ccc(CNc2cc3ccccc3cc2N)cc1	27644335	WMWDLNUYGDZHSY-UHFFFAOYSA-N	320.392	3.750	0	50	DHAA	in-vitro
CSc1cccc(NC(=O)c2cc(C)nc3onc(C)c23)c1	36353157	DTDKKVKRZRXEEZ-UHFFFAOYSA-N	313.382	3.814	0	50	DHAA	
Fc1cc(S)c(Br)c(F)c1Br	36533058	CCOOOUJMEHIXKL-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CCOc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)on2)cc1	43145097	CCHAUOKFBLWRTF-MRXNPFEDSA-N	315.373	3.751	0	50	DHAA	
Fc1cc(Br)c(F)c(S)c1Br	67800200	NDXSEWXEFRGQBL-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
Cc1ccoc1C(=O)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1	72478178	SJYQEZBHWFNSBG-AWEZNQCLSA-N	313.332	3.581	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N(C)CCC[C@H]1CCCO1	91519144	SKAUXCLBDHIVGY-ZDUSSCGKSA-N	310.463	3.606	0	50	DHAA	
Fc1ccc(-n2cc(-c3ccnc(NC4CC=CC4)n3)cn2)cc1	96837053	MBCWYOTWYSKDRO-UHFFFAOYSA-N	321.359	3.599	0	50	DHAA	
CC(C)Sc1cccc(Cl)c1CN(C)Cc1ncnn1C	170607084	IFBVJORIKOXYNU-UHFFFAOYSA-N	324.881	3.601	0	50	DHAA	
CCn1ccc2cc(CN3CC[C@@H](n4nc(C)cc4C)C3)ccc21	216463027	SDVJSAXYKMLCMV-LJQANCHMSA-N	322.456	3.922	0	50	DHAA	
CC[C@@H](NC(=O)c1cccc(-c2ccc(C)o2)c1)[C@H]1C[C@@H](O)C1	219212685	KITGHKHEPYGNMW-BRWVUGGUSA-N	313.397	3.534	0	50	DHAA	
CCSc1ccc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)s1	221256173	BQEAPBGSDOMYKT-LLVKDONJSA-N	321.471	3.603	0	50	DHAA	
CCc1ccc(CNC(=O)c2cccc(NC(=O)C3CC3)c2)cc1	241466069	NUMIXLSSGNAALL-UHFFFAOYSA-N	322.408	3.528	0	50	DHAA	
O=C(Nc1cc(Br)cc(Cl)c1F)C(F)(F)F	261493473	BWAGRHISCARBNZ-UHFFFAOYSA-N	320.467	3.742	0	50	DHAA	
CCOc1cccc2cc([C@H](C)NCc3nnc(C)s3)oc12	356856674	WSRLMLGUBMIJQC-JTQLQIEISA-N	317.414	3.842	0	50	DHAA	
O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCC1)C1CCCC1	534667091	MQPYXIMFDBJPDB-KRWDZBQOSA-N	320.864	3.783	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H]2CC23CCC3)cc1	675288466	IPCWYCVONLRNJY-HNNXBMFYSA-N	300.402	3.800	0	50	DHAA	
CC(C)(NC(=O)C1=CC2(CCOCC2)C1)c1cccc(Cl)c1	1775998910	MCWMXWBORWLENP-UHFFFAOYSA-N	319.832	3.818	0	50	DHAA	
Cc1ccc2ncccc2c1-c1nccn1C[C@@H]1CCC[C@H](N)C1	1857688058	REJDZTYWVOKRRI-CVEARBPZSA-N	320.440	3.924	0	50	DHAA	
CC(C)NC(=O)c1ccc(NCC2([C@@H]3CCCCO3)CC2)cc1	1875279619	WFGSCVJACLVPNO-KRWDZBQOSA-N	316.445	3.586	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@H]3CC34CCC4)[C@@H]2C)cc1F	1875297873	GSTYJJHAWLKZKE-BPLDGKMQSA-N	317.404	3.729	0	50	DHAA	
COc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C	81284	MEFDYEOHIAPXQK-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	125224	IPLPILQSDHMGEB-UHFFFAOYSA-N	317.776	3.967	0	50	DHAA	
O=C(Nc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O	166960	CLGLKZXIIIMSBO-UHFFFAOYSA-N	317.703	3.838	0	50	DHAA	
O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1	249017	KQFDZUJYNWHPPF-UHFFFAOYSA-N	304.271	3.938	0	50	DHAA	
COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1OC	293222	MVAKJPBBDFAECM-UHFFFAOYSA-N	322.408	3.743	0	50	DHAA	
O=C(Nc1nnc(CC2=CCCCC2)s1)c1cccs1	2844471	JCZHGYBWPRJARM-UHFFFAOYSA-N	305.428	3.895	0	50	DHAA	
Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C)c1	2871198	CKXFVQSOHWYWAP-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)no1	3908621	RDNIFHSDAHCPKV-UHFFFAOYSA-N	304.655	3.908	0	50	DHAA	
Cc1ccccc1NC(=O)c1cc(N)ccc1N1CCCCC1	4015252	RJRZUYFYPOHOCB-UHFFFAOYSA-N	309.413	3.820	0	50	DHAA	
CN1C(=O)S/C(=C/c2cccn2-c2ccc(Cl)cc2)C1=O	4663118	MIXKRUXZYSXHOW-UKTHLTGXSA-N	318.785	3.797	0	50	DHAA	
CSc1ncc(Cl)c(C(=O)Nc2cccc(C)c2C)n1	6729447	HJRMZZSYKZBORG-UHFFFAOYSA-N	307.806	3.721	0	50	DHAA	
Cn1c(SCc2cccc(Cl)c2)nnc1-c1cccnc1	6741266	XKAPRANCJWJGQL-UHFFFAOYSA-N	316.817	3.823	0	50	DHAA	
CCc1sc(-c2nnc(S)n2CC)cc1Br	8337585	QJLNHTWRRNJELE-UHFFFAOYSA-N	318.265	3.640	0	50	DHAA	
C[C@H](CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1	10475474	DAESNESEXGFIAF-KUHUBIRLSA-N	322.408	3.557	0	50	DHAA	
COc1ccc(CNC(=O)c2ccc(N3CCCCC3)cc2)cc1	14397896	SFFRFCLOTYJMKQ-UHFFFAOYSA-N	324.424	3.616	0	50	DHAA	
CCCC[C@H](CC)C(=O)N1CCN(c2ccccc2C)CC1	16603108	YUCKGJUAQQRYRR-KRWDZBQOSA-N	302.462	3.860	0	50	DHAA	
Cc1c(C(=O)O)sc2ncnc(Nc3ccc(F)cc3)c12	20328324	PCNMAFAGYQATHH-UHFFFAOYSA-N	303.318	3.581	0	50	DHAA	
Fc1ccccc1CC1CCN(CCN2CCCCC2)CC1	20535284	PGPRWVXYQNHMCG-UHFFFAOYSA-N	304.453	3.566	0	50	DHAA	
Cc1cc2nc(-c3ccc(Cl)cc3Cl)cc(C(=O)O)n2n1	20605061	SGSRUURPYWGHEJ-UHFFFAOYSA-N	322.151	3.710	0	50	DHAA	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)C1(C=CC23CCC3)CCC1	43762516	FTMJNYLOGZGHCI-IYBDPMFKSA-N	307.393	3.703	0	50	DHAA	
O=C(NCCCn1ccc2ccccc21)NCc1cccs1	53250852	FEJFUUXWOKDFBV-UHFFFAOYSA-N	313.426	3.592	0	50	DHAA	
COc1ccc(Oc2ncccc2F)cc1CN1CCCC1	71278628	LQTOFDCRPGHIBJ-UHFFFAOYSA-N	302.349	3.617	0	50	DHAA	
CC[C@@H]1c2cccn2CCN1C(=O)c1cc(Cl)ccc1F	77424823	MFBHPUPAXBJJCL-CQSZACIVSA-N	306.768	3.888	0	50	DHAA	
O=C(NC(c1cccs1)c1cccs1)c1cncc(F)c1	130937234	JVBQIMOLUPFNPT-UHFFFAOYSA-N	318.398	3.863	0	50	DHAA	
Cc1cc(C)cc([C@H]2CCCN2C(=O)c2ccc3[nH]nnc3c2)c1	170626789	RSIMUGBWABCPKY-GOSISDBHSA-N	320.396	3.552	0	50	DHAA	
CC(C)[C@@H](NC(=O)NC1CCOCC1)c1ccccc1Cl	172064923	CSYKCCYYQPAKCP-OAHLLOKOSA-N	310.825	3.515	0	50	DHAA	
CCS[C@H]1CCC[C@@H]1NC(=O)c1c(F)cc(F)cc1F	178120000	SENTWPBGHBUFMH-RYUDHWBXSA-N	303.349	3.508	0	50	DHAA	
Cc1ccc(-c2noc(-c3cc(N4CCCC4)ccn3)n2)cc1	193197390	KVHHKSYATLKGFH-UHFFFAOYSA-N	306.369	3.707	0	50	DHAA	
Cc1occc1C(=O)NC[C@H](c1ccccc1)N1CCCCC1	215722111	XINUESZVENOOGX-GOSISDBHSA-N	312.413	3.545	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@@H](c2ccccc2)CC1	242178770	XASBPFSDZBCRQV-OAHLLOKOSA-N	310.397	3.962	0	50	DHAA	
CCOc1ccc(NC(=O)c2cnc(O)c3ccccc23)cc1	253536817	BXKUHYZSKTVRNM-UHFFFAOYSA-N	308.337	3.591	0	50	DHAA	
CC[C@]1(O)c2ccccc2[C@H](c2ccccc2)[C@]1(C)CN(C)C	261361518	HLOMJYSWLVTBHK-ACRUOGEOSA-N	309.453	3.998	0	50	DHAA	
O=[N+]1C(c2cccc(C(F)(F)F)c2)=CN(O)[C@H]2CCCC[C@@H]21	334157315	IQSMOYZICQIYJL-STQMWFEESA-N	313.299	3.799	0	50	DHAA	
CCOc1cccc2cc([C@@H](C)NCc3nnc(C)s3)oc12	356857175	WSRLMLGUBMIJQC-SNVBAGLBSA-N	317.414	3.842	0	50	DHAA	
O=C(c1ccc(-c2nccs2)cc1)N1CCC(F)(F)CC1	426615153	MMYXIUHPPNUWSL-UHFFFAOYSA-N	308.353	3.681	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2ccc(-c3cnn(C)c3C)cc2)o1	534647833	VPOQHFXIAABOLJ-UHFFFAOYSA-N	323.396	3.569	0	50	DHAA	
O=C(NC[C@@H]1CCC[C@H]1c1ccccc1)c1ocnc1C(F)F	606444714	VKWNLPLBDXCTDJ-STQMWFEESA-N	320.339	3.926	0	50	DHAA	
Cc1ccc(CN(C)C(=O)Cc2c(Cl)cccc2Cl)nc1	682770546	NZXABMVDEGZWHS-UHFFFAOYSA-N	323.223	3.898	0	50	DHAA	
C[C@H]1CCCC[C@H]1CC(=O)NCc1nc2cnccc2s1	1154663443	FFPBQUADYURRAR-RYUDHWBXSA-N	303.431	3.524	0	50	DHAA	
C[C@@H](/C=C/c1ccccn1)NC[C@H](c1ccco1)N1CCCC1	1775984638	YLIWVEGOELKEQW-JBMMNVDBSA-N	311.429	3.503	0	50	DHAA	
Cn1c(N2CCC(C)(c3ccccc3)CC2)nc2cnccc21	1875331613	PQMPXLOFEZVWME-UHFFFAOYSA-N	306.413	3.526	0	50	DHAA	
N[C@@H](CCC(=O)Nc1cc2cc[nH]c2cn1)CC1CCCCC1	1875358659	DGTZACRXFSDQRW-HNNXBMFYSA-N	314.433	3.579	0	50	DHAA	
C=CC(=O)N(CCc1ccc(Cl)cc1)Cc1csc(C)n1	1875382554	GHVACJWHNUFQEU-UHFFFAOYSA-N	320.845	3.862	0	50	DHAA	
C[C@@]1(C(=O)Nc2cccc(Oc3cccnn3)c2)C[C@]1(F)Cl	2325754380	OODQOSJYWIMXJT-LSDHHAIUSA-N	321.739	3.522	0	50	DHAA	
FC1(F)[C@H]2C[C@H](Nc3ncnc4c3ccn4C3CC3)CC[C@H]21	2325790600	XHUQUWBDDZIIPN-WQAKAFBOSA-N	304.344	3.612	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](CNC(=O)NCc2ccc(O)cc2Cl)C1	2325843171	XXJLOTUWYGZHBW-ITGUQSILSA-N	324.852	3.917	0	50	DHAA	
O=C(Nc1cncc2cnccc12)C1(c2cccc(Cl)c2)CC1	2325849891	DPPNGZXTMHJOPV-UHFFFAOYSA-N	323.783	3.954	0	50	DHAA	
CCn1ncc(Br)c1C(=O)Nc1cc(C)cc(C)c1	371940	IUSUDYRPZILJLB-UHFFFAOYSA-N	322.206	3.535	0	50	DHAA	
CNC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1	397543	RPKLRKYSMQBGCC-UHFFFAOYSA-N	320.348	3.810	0	50	DHAA	
COc1ccc(C(=O)Oc2ccc(Cl)cc2C(C)=O)cc1	433418	SAVGGPPGGZXVPM-UHFFFAOYSA-N	304.729	3.770	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(SC)cc2OC)c1	455999	SNXUJAYLURLUSN-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
CCOC(=O)[C@@H](C(=O)Nc1ccccc1C)C1CCCCC1	1225982	PPTOQHQMZSKCRQ-MRXNPFEDSA-N	303.402	3.693	0	50	DHAA	
CCOP(=O)(OCC)c1nc(-c2ccc(C)cc2)oc1NC	3137377	OQSXBNHTCCJCQB-UHFFFAOYSA-N	324.317	3.583	0	50	DHAA	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(Cl)c1	4867159	CAFMYWXDWDWWSH-BONVTDFDSA-N	303.745	3.507	0	50	DHAA	
O[C@@H](COc1ccc2ccccc2c1Cl)CN1CCCCC1	6000175	RHMCDAJUMZVVKH-OAHLLOKOSA-N	319.832	3.719	0	50	DHAA	
CC(=O)N(C)Cc1nc2ccccc2n1CCC1CCCCC1	7425373	OGGSLUYGYVDEKT-UHFFFAOYSA-N	313.445	3.985	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	9314579	MFPDHMVMYBKGKE-UHFFFAOYSA-N	314.360	3.560	0	50	DHAA	
Cc1nc(N2CCCCCCC2)ncc1[C@@H](C)NC1CCC1	12112132	KUZRZCARZINRCZ-CQSZACIVSA-N	302.466	3.759	0	50	DHAA	
Cc1ccc(CC(=O)Nc2ccccc2C(=O)NC(C)C)cc1C	13679765	VIIPRIKDXPJTDO-UHFFFAOYSA-N	324.424	3.623	0	50	DHAA	
O=C(CN1CCOCC1)OC1CCCCCCCCCCC1	20082219	UUWKHRVZBCHTFH-UHFFFAOYSA-N	311.466	3.535	0	50	DHAA	
C[C@@H](Cc1cccc(C(F)(F)F)c1)NCCN1CCCCC1	22455373	IPVAQYBSKJLMME-AWEZNQCLSA-N	314.395	3.712	0	50	DHAA	
O=C(Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1cccs1	44901489	REOWQKZEJAPXQS-CYBMUJFWSA-N	313.382	3.728	0	50	DHAA	
COc1cc(-c2ccc(CN3CCCCC3)cn2)c(Cl)cn1	97347582	ZRJRLPMJLIGTLX-UHFFFAOYSA-N	317.820	3.792	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)N[C@@H]1CCCc2occc21	130374779	SPZAZSIOYNCEKK-GFCCVEGCSA-N	301.346	3.653	0	50	DHAA	
CC(C)=CCC[C@@H](C)CCN1CCO[C@@](C)(c2cnn(C)c2)C1	170616059	QBNWOOBCEQVTKT-IEBWSBKVSA-N	319.493	3.740	0	50	DHAA	
CCOC1CC(CC(=O)N2C[C@@H](C(C)C)Nc3ccccc32)C1	188151562	JLIYLEBOWMLYIJ-DQPZFDDXSA-N	316.445	3.675	0	50	DHAA	
Cc1ncc(C(=O)N[C@@H]2CCc3ccc(C(C)C)cc32)c(C)n1	189224855	FWRQCACJWXNDLL-GOSISDBHSA-N	309.413	3.634	0	50	DHAA	
CCc1nc(CN[C@H]2CCCc3c(OC)cccc32)cs1	194887436	RJCJNFHQJBMSFT-HNNXBMFYSA-N	302.443	3.881	0	50	DHAA	
Cc1c([C@H](C)NC(=O)[C@](C)(N)c2ccccc2)oc2ccccc12	195250423	ROBRQKIKNRNHKT-VBKZILBWSA-N	322.408	3.793	0	50	DHAA	
Cc1cccc([C@H]2CCCN2C(=O)[C@H]2CCCC(F)(F)C2)n1	240540905	GQDXAEACBZKGCL-DZGCQCFKSA-N	308.372	3.879	0	50	DHAA	
CC[C@H](C)Oc1cccc(NC(=O)N2C[C@@H](C)OC[C@H]2C)c1	241930389	UIEOXTPWMKCNPI-HZSPNIEDSA-N	306.406	3.505	0	50	DHAA	
c1ccc(C(c2ccccc2)N2CCC(n3cncn3)CC2)cc1	374782273	RRVIXNPAAUBMMK-UHFFFAOYSA-N	318.424	3.705	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)c2nncn2C2CCCC2)sc1C	426369135	GKPWPIJZECUONW-NSHDSACASA-N	318.446	3.563	0	50	DHAA	
Cc1nc2ccc(C(=O)NCC(C)(C)c3ccccc3)cc2n1C	474781623	AMEJAEUFJVFKIK-UHFFFAOYSA-N	321.424	3.589	0	50	DHAA	
O=C([C@@H]1CCC[C@H]1c1ccccc1)N1CCC(c2ncco2)CC1	862107699	OGWLLZGSIMVYFT-ZWKOTPCHSA-N	324.424	3.965	0	50	DHAA	
Cc1ncc([C@@H](C)NC(=O)N[C@H](C)c2ccc(F)cc2)s1	1351602314	QIORBROEHDNZRM-NXEZZACHSA-N	307.394	3.712	0	50	DHAA	
C[C@H]1Cc2cc(CNC[C@H]3CSc4ccccc43)ccc2O1	1461525168	ACWOAGMAJVTKHR-BBRMVZONSA-N	311.450	3.989	0	50	DHAA	
CCCn1nc(C)c(NC(=O)Cc2cc(F)ccc2C)c1C	1529172446	HTHWGJFHLRMFOB-UHFFFAOYSA-N	303.381	3.539	0	50	DHAA	
COc1ccc2[nH]c(CNc3nc(C)ncc3Cl)cc2c1	1704316080	VBACHSTZQPVVDH-UHFFFAOYSA-N	302.765	3.540	0	50	DHAA	
Cc1[nH]nc(-c2ccccc2)c1C(=O)N1CCc2sccc2C1	1875250208	FZFFYHWYIVPJKM-UHFFFAOYSA-N	323.421	3.645	0	50	DHAA	
c1ccc2c(c1)CC[C@@]21C[C@@H]1CNCc1ccc2c[nH]nc2c1	1875265311	DWAXXZZINWZHOZ-XLIONFOSSA-N	303.409	3.557	0	50	DHAA	
COc1ccc2c(N3CC[C@@H]4[C@H](C3)C4(F)F)cc(C)nc2c1	1875294689	MZSXYHOEJNOMOO-KGLIPLIRSA-N	304.340	3.643	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1OC(=O)NC(C(F)(F)F)C(F)(F)F	198290	VRHUGIBBUSYLNG-RQJHMYQMSA-N	307.234	3.785	0	50	DHAA	
Cc1ccc(N2C(=O)CS[C@H]2c2ccc3c(c2)OCO3)cc1	432486	OYFLSVPOPYLDFC-KRWDZBQOSA-N	313.378	3.502	0	50	DHAA	
Cc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2F)c(C)c1	572026	DELFNPCPPWMDEP-UHFFFAOYSA-N	320.364	3.708	0	50	DHAA	
O=c1cc(COCc2ccccc2)occ1OCc1ccccc1	2532451	MYRXQKFMKGDIDG-UHFFFAOYSA-N	322.360	3.936	0	50	DHAA	
Cn1nc(C(F)(F)F)c(C(=O)O)c1Oc1cccc(Cl)c1	3883122	CTNOWZKNZZFOFF-UHFFFAOYSA-N	320.654	3.583	0	50	DHAA	
CCc1nc(NCc2ccccn2)c2oc3ccccc3c2n1	4301733	SBJOPCJYLSQFEQ-UHFFFAOYSA-N	304.353	3.946	0	50	DHAA	
Cc1ccccc1/C=C/c1nn2c(-c3cccnc3)nnc2s1	4540210	DIMYUXCHGKJFRO-CMDGGOBGSA-N	319.393	3.727	0	50	DHAA	
O=C(NC1CCCC1)c1cc(Br)ccc1Cl	4785061	JOHOUOWDNHXZME-UHFFFAOYSA-N	302.599	3.775	0	50	DHAA	
Cc1ccc(C)c(C(=O)CSc2nc(-c3ccco3)n[nH]2)c1	5730436	YDMIVFLMTNEZRD-UHFFFAOYSA-N	313.382	3.657	0	50	DHAA	
O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cccs1	6730283	RWIBPGFTVOIDKZ-UHFFFAOYSA-N	303.774	3.840	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)OCCO2	13326752	DJLMPLMBCTXISK-UHFFFAOYSA-N	311.381	3.835	0	50	DHAA	
Clc1nc(Cl)c2c(I)cccc2n1	26894468	WHHOKNBNQDBGEU-UHFFFAOYSA-N	324.936	3.541	0	50	DHAA	
Cc1ccc(-c2nccn2[C@H](C)c2ccncn2)c2cccnc12	72148803	INDJXDYHQYHZGT-CQSZACIVSA-N	315.380	3.806	0	50	DHAA	
c1cc2cn[nH]c2cc1CN1CCC[C@H]1c1ccc2c(c1)OCO2	131185648	FNJVGAGZDPFONW-KRWDZBQOSA-N	321.380	3.629	0	50	DHAA	
Fc1ccc2oc(Nc3ccc(O[C@@H]4CCOC4)cc3)nc2c1	131713815	KOHFJVSMSUSQKX-CQSZACIVSA-N	314.316	3.878	0	50	DHAA	
C[C@@H](c1ccc(F)cc1)N(C)C(=O)CC[C@H](N)c1ccccc1	170621405	MCIITRZBDQVJDK-KSSFIOAISA-N	314.404	3.825	0	50	DHAA	
CO[C@@H](C)c1noc(CN2CCCc3ccc(Cl)c(C)c32)n1	177685290	DHKHRLZTFOSRLN-NSHDSACASA-N	321.808	3.692	0	50	DHAA	
C[C@@H](c1cccc(Cl)c1F)N1CCC(NC(=O)C2CC2)CC1	186665103	LOBOJKCMBSBYMQ-NSHDSACASA-N	324.827	3.531	0	50	DHAA	
C[C@@H](Cn1nnnc1C(C)(C)C)c1ccc(C(F)(F)F)cc1	253424375	FFORKKWITDVQAU-JTQLQIEISA-N	312.339	3.793	0	50	DHAA	
COc1ccccc1[C@H]1CC(c2ccccc2C)=NN1C(C)=O	253427991	OOHJLDZNQNXASL-GOSISDBHSA-N	308.381	3.701	0	50	DHAA	
CC(C)[C@H](C(=O)Nc1ccc(C(F)(F)F)cn1)n1cccc1	263587267	DZJMYQUZGZEJJA-CYBMUJFWSA-N	311.307	3.738	0	50	DHAA	
CC(C)[C@]1(C)C[C@@H]1NC(=O)Nc1ncc(C2CCOCC2)s1	333897124	RTDJNBSKAAKKTH-BBRMVZONSA-N	323.462	3.593	0	50	DHAA	
CC(C)[C@@H]1OCC[C@H]1C(=O)Nc1csnc1-c1ccccc1	425525030	SEMCTADELPYICP-CJNGLKHVSA-N	316.426	3.810	0	50	DHAA	
CCCN(CCOC)C(=O)c1ccc(-c2ccccc2O)cc1	426627669	KIXVEXISQPRTDU-UHFFFAOYSA-N	313.397	3.558	0	50	DHAA	
Cc1ccc2c(c1)OCCN2C(=O)c1cccc(-n2cccc2)c1	741632571	IXIPSCKWFKZJPB-UHFFFAOYSA-N	318.376	3.825	0	50	DHAA	
CC(C)C[C@@H](NC(=O)CC1=CCN(C)CC1)c1ccccc1	1615548873	IFYCNHNZSVNPEJ-GOSISDBHSA-N	300.446	3.542	0	50	DHAA	
Cc1csc(CCN(C)Cc2ccc3scnc3c2)n1	2325784262	NRNRYXYMIQORPQ-UHFFFAOYSA-N	303.456	3.736	0	50	DHAA	
O=C(CSc1ccccn1)c1ccc(Br)cc1	241922	GUGVDLUPWKIBQU-UHFFFAOYSA-N	308.200	3.819	0	50	DHAA	
Cc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1C	362935	LTVMNVHZYGACLF-UHFFFAOYSA-N	308.333	3.937	0	50	DHAA	
Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)cc2)c1	1904911	IWWSPADHIUQBBL-UHFFFAOYSA-N	303.789	3.766	0	50	DHAA	
O=C(CSc1nc2ccccc2s1)c1ccc(O)cc1O	3351939	CRCSLLUFICMUTL-UHFFFAOYSA-N	317.391	3.683	0	50	DHAA	
COc1ccc(CCC(=O)Nc2ccc(OC)c(Cl)c2)cc1	3615716	MLXKOXBXMTUMCE-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@H](c1ccc(Cl)cc1Cl)NCC2	4731375	INWMRQARFUAODH-SNPRPXQTSA-N	300.229	3.949	0	50	DHAA	biogenic
CC(=O)Oc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1	4869377	LBYYYDXXEXOKAV-UHFFFAOYSA-N	307.708	3.657	0	50	DHAA	
Cc1cc2nc(Nc3nc(C(C)C)cc(=O)[nH]3)nc(C)c2cc1C	10157400	NEUUSFLGWGGIDH-UHFFFAOYSA-N	323.400	3.505	0	50	DHAA	
CCOCCOc1ccccc1NC(=O)CCc1ccccc1	10506340	HPEAMEONDGVBPB-UHFFFAOYSA-N	313.397	3.673	0	50	DHAA	
Cc1ccc(-c2n[nH]c(SCC(=O)c3ccccc3)n2)cc1	18068214	XFJPUYWKLVMOJZ-UHFFFAOYSA-N	309.394	3.755	0	50	DHAA	
COc1ccc(CCN(C)Cc2c(F)cccc2F)cc1OC	19608760	LQSGWGSRNXTWEJ-UHFFFAOYSA-N	321.367	3.657	0	50	DHAA	
CCC[C@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccccc1	20905660	WNIBBPHIUDVZQS-SFHVURJKSA-N	320.396	3.539	0	50	DHAA	
OC[C@]1(Cc2cccc(Cl)c2)CCCN(c2nccs2)C1	67724918	JWAQPCKCJCBDMU-INIZCTEOSA-N	322.861	3.618	0	50	DHAA	
Cc1ccsc1-c1nc(CN2CCC[C@@](C)(CO)C2)c(C)o1	67910438	RGPVLGHRBSSLTB-QGZVFWFLSA-N	320.458	3.614	0	50	DHAA	
C[C@@H](Nc1nc(C2CCCC2)nc2c1cnn2C)c1ccco1	72169266	NRCMRXGSJONBEU-LLVKDONJSA-N	311.389	3.787	0	50	DHAA	
CC(=O)N(C)c1cccc(NC(=O)N2CCCC[C@@H]2C(C)C)c1	120226914	DWRVJOQYXQXVQB-QGZVFWFLSA-N	317.433	3.712	0	50	DHAA	
c1cc(N2CCCCC2)ccc1-c1noc([C@@H]2CCCCO2)n1	151706503	RVINDTPBBRPBLY-INIZCTEOSA-N	313.401	3.969	0	50	DHAA	
O=C(Nc1nnc(/C=C/c2ccco2)s1)C1[C@@H]2CCCC[C@@H]12	152577021	VCSUILHFFPRRIT-IDDPWSFUSA-N	315.398	3.676	0	50	DHAA	
O=C(Nc1ccccc1)N[C@@H](C(=O)O)c1ccc2ccccc2c1	170091688	LHRKAOBAIVCRTH-QGZVFWFLSA-N	320.348	3.787	0	50	DHAA	
C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cn1	175789364	IIJYOCLGWJZJLF-WFASDCNBSA-N	300.789	3.753	0	50	DHAA	
COc1cc([C@H](C)Nc2cccc3c2OCCO3)ccc1F	179999525	JNBYSPYZKYEKHD-NSHDSACASA-N	303.333	3.779	0	50	DHAA	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1[C@@H](C)c1ccc(F)cc1F	229556642	JBTLARYYYPTLPW-JBBXEZCESA-N	322.399	3.501	0	50	DHAA	
O=C(CCC(F)(F)F)N1CC[C@@H](c2ccccc2Cl)C1	244899352	ZIFZVXPEBTYCIA-SNVBAGLBSA-N	305.727	3.998	0	50	DHAA	
C[C@@H](c1ccccc1)N(C(=N)NC#N)c1cccc2ncccc12	263615151	AUZZLTMUJVFEQW-AWEZNQCLSA-N	315.380	3.808	0	50	DHAA	
C[C@H]1C[C@H](C(=O)Nc2sccc2C(=O)C(C)(C)C)CCO1	271986484	PJRIVHDLPIGUCL-WDEREUQCSA-N	309.431	3.731	0	50	DHAA	
CCOC1CC(c2nc(Cc3c(C)cc(C)cc3C)no2)C1	288927025	IGZFIPCQKBIXBW-UHFFFAOYSA-N	300.402	3.868	0	50	DHAA	
COc1ccc(CCC(=O)N2CC3(CCC3)[C@H]2C2CC2)cc1F	291136521	ORKQTOWUSQGEOZ-GOSISDBHSA-N	317.404	3.558	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCOC2)cc1)N1CCC[C@@H]2CCC[C@@H]21	355627255	PZIIKSHYBAHCSO-UHOSZYNNSA-N	313.441	3.985	0	50	DHAA	
Fc1ccc([C@H]2CCN(Cc3cnc(-c4ccco4)nc3)C2)cc1	670469497	HYCBORNZYIGHBQ-INIZCTEOSA-N	323.371	3.865	0	50	DHAA	
Cc1cccc2c(C(=O)N[C@@H](c3cnn(C)c3)C(C)C)coc12	885417433	QBHSSHSCINWTMN-MRXNPFEDSA-N	311.385	3.602	0	50	DHAA	
Cc1nc(CNc2nc(C(F)F)nc3ccccc23)[nH]c1C	1339815112	JIHLGDQFBFIWFH-UHFFFAOYSA-N	303.316	3.519	0	50	DHAA	
Cc1cc(NC(=O)c2ccc3nc(C)[nH]c3c2)n([C@@H](C)C2CC2)n1	1529167519	MOXFKGVIRQMCCV-NSHDSACASA-N	323.400	3.600	0	50	DHAA	
C[C@H]1CCCN(C(=O)c2ccc(CC(=O)O)cc2)c2ccccc21	1875268951	ZBXLPJOIWQKRAX-AWEZNQCLSA-N	323.392	3.858	0	50	DHAA	
COc1ccc(CC(=O)Nc2cc(Cl)ccc2C)cc1OC	299480	ONRAIGIIMVKSBO-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	
CCc1nc2cc(Br)c(Br)cc2[nH]1	404581	AISSHVKDEWSZKG-UHFFFAOYSA-N	303.985	3.650	0	50	DHAA	
CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	1803040	KUAVUPXXYWPMJI-UHFFFAOYSA-N	322.257	3.947	0	50	DHAA	
C/C=C/c1ccc(OCCOc2ccc(C=O)cc2)c(OC)c1	2985798	HPGFDXMTZNLLFW-ONEGZZNKSA-N	312.365	3.999	0	50	DHAA	
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	3831317	KJFMBFZCATUALV-UHFFFAOYSA-N	318.328	3.560	0	50	DHAA	biogenic,world
O=C1C[C@H](c2ccc(Cl)cc2)CN1C(=O)Nc1ccccc1	4171169	RKBNAYVJTZYYPB-ZDUSSCGKSA-N	314.772	3.888	0	50	DHAA	
O=C(O)C[C@@H](NC(=O)Nc1ccccc1)c1cccc(Cl)c1	4654089	CBBGNOMFGORYAJ-CQSZACIVSA-N	318.760	3.678	0	50	DHAA	
CCN(C[C@H](O)COc1ccc2c(c1)CCC2)C1CCCCC1	6400971	PEVHJXKQXUGEQB-IBGZPJMESA-N	317.473	3.570	0	50	DHAA	
CCOc1ccccc1NC(=O)Nc1cc(C(=O)O)ccc1C	6730750	GHWIWFREEJHSMH-UHFFFAOYSA-N	314.341	3.736	0	50	DHAA	
Cc1cc(=O)n2c3ccccc3nc2n1Cc1ccc(Cl)cc1	13636960	QPHHZFIBEQPISV-UHFFFAOYSA-N	323.783	3.659	0	50	DHAA	
Cc1ccnc(-n2c(C)c(C)c3c(NCC(C)C)ncnc32)c1	13719236	IXXXFMGCYVHZIS-UHFFFAOYSA-N	309.417	3.809	0	50	DHAA	
Cc1cccc(-c2nc(CSc3nnc(N)s3)cs2)c1	17055514	WUOWNGJDPLRIOG-UHFFFAOYSA-N	320.468	3.845	0	50	DHAA	
COc1ccccc1N1CCN(C2CCCCCCC2)CC1	23283200	POBOGEUZMFGIQX-UHFFFAOYSA-N	302.462	3.930	0	50	DHAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccccc4F)cn1c23	33088850	WTFQQKBOHYPYMF-LLVKDONJSA-N	322.339	3.510	0	50	DHAA	
COc1ccc(OC)c(Sc2cccc(OC)c2C=O)c1	40450081	SZNRKEBUCZWNLV-UHFFFAOYSA-N	304.367	3.676	0	50	DHAA	
O=C1C[C@H](c2ccccc2Cl)c2cnn(-c3ccccc3)c2N1	64667204	AATUHMLZUNRAOC-CQSZACIVSA-N	323.783	4.000	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1Cc1ccc(-c2cc[nH]n2)o1	67909771	WMRFOHYNXIFXAE-OAHLLOKOSA-N	312.373	3.612	0	50	DHAA	
CCc1c(C)sc2ncnc(N3CC(c4ccccn4)C3)c12	71707803	KJLHJBQOZOTNMA-UHFFFAOYSA-N	310.426	3.561	0	50	DHAA	
O=C(c1ccccc1-c1ccccc1)N1C[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C1	71763209	GDENVRRGPNCHSY-JVSBHGNQSA-N	319.404	3.603	0	50	DHAA	
Clc1cc2c(cc1CN1CCC[C@H]1c1ccccn1)OCO2	72148433	HUIUDFZNFLODAX-HNNXBMFYSA-N	316.788	3.801	0	50	DHAA	
O=C(N1CCC[C@H]1c1csc(-c2ccoc2)n1)C(F)(F)F	187003248	OFVPFRZJAVLIIM-JTQLQIEISA-N	316.304	3.629	0	50	DHAA	
Cc1c(Br)ccc(NC(=O)c2cccnc2)c1F	194771985	KGJLKDPEMYYAFY-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
C/C(=C\C(=O)N[C@@H](C)c1nc(C)cs1)c1ccccc1F	222055763	QEIWBIIDWOYBOR-OANVXVOSSA-N	304.390	3.871	0	50	DHAA	
Cc1c(C(=O)N2CCC[C@H]([C@H](C)N)C2)oc2ccc(Cl)cc12	237459587	VZDBZZIDDKUOBW-RYUDHWBXSA-N	320.820	3.594	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@H](Cc2ccccc2)C1	239782377	COBSMXIMGBWPTB-OAHLLOKOSA-N	310.397	3.647	0	50	DHAA	
COC(=O)Nc1cccc(C(=O)NCc2ccc(C3CC3)cc2)c1	241515626	OGOXNDSICWTBRP-UHFFFAOYSA-N	324.380	3.672	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1cc(C2CCCCC2)no1	244594321	DKXNSEPQIGOMCG-UHFFFAOYSA-N	303.406	3.959	0	50	DHAA	
Cc1cc2cccc(NC(=O)N3CCC[C@H]3Cn3cccn3)c2o1	299780422	QBRROUBLKZYHTE-HNNXBMFYSA-N	324.384	3.634	0	50	DHAA	
CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1	342761518	GDQAHQCHCRXPQV-UHFFFAOYSA-N	307.397	3.590	0	50	DHAA	
O=C(Nc1ccccc1F)[C@@H]1CCOc2ccc(Cl)cc21	364875267	GNVXCLUDMFQAGY-LLVKDONJSA-N	305.736	3.984	0	50	DHAA	
COc1nc(C)cc(Oc2ccc(Oc3ccccc3)nc2)n1	428657232	MRVBIRSFBKTYBO-UHFFFAOYSA-N	309.325	3.773	0	50	DHAA	
O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CC2(CC2)C1	833326571	CVORPRLPAZLTDS-UHFFFAOYSA-N	321.424	3.513	0	50	DHAA	
Cc1nn(Cc2ccc(Cl)s2)c(C)c1[C@H]1CCCC(=O)N1	853721388	FJGHULQEPDFTJU-GFCCVEGCSA-N	323.849	3.604	0	50	DHAA	
O=C(NC[C@@H](CO)CC1CC1)C1=C(c2ccccc2)CCCC1	1615612013	UTJPOJJSFYXXSH-INIZCTEOSA-N	313.441	3.539	0	50	DHAA	
Cc1ccc2ncc(CN3CCC(c4ncccn4)CC3)cc2c1	1654845674	UPKAASCNDUXOHD-UHFFFAOYSA-N	318.424	3.713	0	50	DHAA	
Cc1ccc2ncccc2c1-c1nccn1[C@H]1CC[C@H](O)CC1	1857687336	SIXWZZXVXRKLJE-SHTZXODSSA-N	307.397	3.883	0	50	DHAA	
Cc1ccc(CN[C@H](c2nccn2C)C(C)C)c2ncccc12	2325788707	YFTKCXPXBLLJIV-KRWDZBQOSA-N	308.429	3.764	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)n[nH]1)c1ccnc2c1CCCC2	2325857466	CFZTXZZRMZRMEB-UHFFFAOYSA-N	318.424	3.987	0	50	DHAA	
CC(C)(C)[C@@H]1CCc2c(sc3ncn4c(S)nnc4c23)C1	442860	MUUGSJVDJUNHBI-MRVPVSSYSA-N	318.471	3.779	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12	2878998	GOPWYMQLDSLIRK-UHFFFAOYSA-N	319.360	3.808	0	50	DHAA	
c1ccc(-c2noc(COc3ccc4ccccc4c3)n2)nc1	2954845	PZRSMFSFGSPBGR-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
O=C(CSC1=NCCS1)Nc1cc(Cl)ccc1Cl	6240564	QSRZYUVASAJSOC-UHFFFAOYSA-N	321.254	3.768	0	50	DHAA	
CN(C)CCC[C@]1(O)c2ccccc2CSc2ccccc21	6637633	GIGQDDWBWCUOFZ-IBGZPJMESA-N	313.466	3.870	0	50	DHAA	in-vitro
C[C@H](CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1	10475476	DAESNESEXGFIAF-AUUYWEPGSA-N	322.408	3.557	0	50	DHAA	
COc1cccc(C(=O)Nc2ccccc2SC)c1OC	10511858	JCNJXRNFPDAZCA-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
CCc1[nH]c2c(CNCc3cnn(CC)c3)cc(F)cc2c1C	12571017	SLZNNDCLTLICKO-UHFFFAOYSA-N	314.408	3.684	0	50	DHAA	
COc1ccc(CCN(C)Cc2cc(F)ccc2F)cc1OC	23280081	DJXPUSQJDDPBHZ-UHFFFAOYSA-N	321.367	3.657	0	50	DHAA	
Cc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCCC2)cc1	28292035	FBGONEOAMHOCKW-FQEVSTJZSA-N	322.452	3.952	0	50	DHAA	
Cc1cccc(C[C@@H](C)n2cnc3c(C)c(C)ccc3c2=O)n1	32587387	ZGVKDFCNGQDOES-CQSZACIVSA-N	307.397	3.520	0	50	DHAA	
CN(Cc1cnc2ccccc2c1)C[C@@H]1CCCN2CCCC[C@H]12	55168336	MMFPIYZHFWKFHS-PZJWPPBQSA-N	323.484	3.931	0	50	DHAA	
CCCc1cc(CNC(=O)c2cc3cc(C)ccc3nc2C)on1	55393309	WICJCAUHKCNARH-UHFFFAOYSA-N	323.396	3.722	0	50	DHAA	
Cc1ccccc1N1CCN(Cc2ccc(F)cc2F)CC1	55543625	HASXUVADFMXWSH-UHFFFAOYSA-N	302.368	3.595	0	50	DHAA	
Cc1ccc(-c2nc(NCC3CC3)ncc2-c2cncnc2)cc1	65393926	OXRZTADDDVLZCW-UHFFFAOYSA-N	317.396	3.731	0	50	DHAA	
c1csc(-c2nc(CNc3nnc(C4CC4)o3)cs2)c1	91535083	UXCJNSYOMPJHAA-UHFFFAOYSA-N	304.400	3.744	0	50	DHAA	
CCc1cc(N2CCC[C@H](C(=O)c3sccc3C)C2)ncn1	95390175	YKTTWBDPEANKNQ-ZDUSSCGKSA-N	315.442	3.508	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1	100744475	ASDQMGPJYCIRJK-FBIMIBRVSA-N	312.196	3.919	0	50	DHAA	
COc1ccnc(CN(C)Cc2cccc(C(F)(F)F)c2)c1	106859953	JHBOGRGGYBXXAF-UHFFFAOYSA-N	310.319	3.741	0	50	DHAA	
COc1cc(CCN[C@H]2CCC[C@@H](C(F)(F)F)C2)ccc1O	129924140	JTVQGSKMFZZMQS-OLZOCXBDSA-N	317.351	3.654	0	50	DHAA	
COc1cc2nc(/C=C/c3cncs3)sc2cc1OC	130016971	DOBJFLJYNDGWDF-ONEGZZNKSA-N	304.396	3.940	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc3c(c2)C(=O)CC(C)(C)O3)cc1	170565225	UGMNUWIKHVBFCY-UHFFFAOYSA-N	309.365	3.991	0	50	DHAA	
C[C@@H]1C(=O)N(c2cccc(Cl)c2Cl)C(=O)N1C1CCC1	225560056	FHLPINQICVFJKG-MRVPVSSYSA-N	313.184	3.703	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2nc(-c3ccccc3)no2)no1	252482264	DBVMEXVEZMUCOQ-MRXNPFEDSA-N	324.384	3.760	0	50	DHAA	
CN(CC(=O)N[C@H](CC(C)(C)C)c1cccnc1)C1CCCC1	534629982	KRHAZHJVPRBGGY-QGZVFWFLSA-N	317.477	3.550	0	50	DHAA	
Cc1cc2cc(NC(=O)C[C@H]3NC(=O)c4ccccc43)ccc2o1	827810790	AKWGBUBVKTUZQN-MRXNPFEDSA-N	320.348	3.555	0	50	DHAA	
CCOc1cc(C)c(CN[C@@H](C)c2n[nH]c(C)n2)cc1C(C)C	952972304	WWKDOQMUTPQRRY-ZDUSSCGKSA-N	316.449	3.794	0	50	DHAA	
Cc1ccc2c(C)cc(N3CCC[C@H](c4nc[nH]n4)C3)nc2c1C	1704300188	ZFUOOJJLSRWQOO-HNNXBMFYSA-N	321.428	3.662	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccc(O)c3Cl)C[C@H]2C1	1704336215	HEBHZLWAGZNQEF-GEEKYZPCSA-N	322.880	3.596	0	50	DHAA	
OCCCn1nc(-c2ccccc2)nc1[C@H]1CC[C@@H]2CCC[C@@H]21	1857680345	LDAMHJMKILEOOR-XIRDDKMYSA-N	311.429	3.621	0	50	DHAA	
O=C(O)c1cc(Br)c(Cl)c(C(F)(F)F)c1	1857783661	LFWJANKPJZEQBH-UHFFFAOYSA-N	303.461	3.820	0	50	DHAA	
C[C@@H](c1cc2ccccc2o1)N(C)c1ncc(Cl)c(O)n1	1875256660	XYBWWYHJCYZMKV-VIFPVBQESA-N	303.749	3.779	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)N3CCCCCC3)C2)cc1F	1875357893	AYXWRWOHFUKTPH-OAHLLOKOSA-N	320.408	3.620	0	50	DHAA	
Cc1cc(C)n(Cc2ccc(-c3c(C)nn4cccnc34)cc2)n1	2325862739	GLLLZXZYAKBRPP-UHFFFAOYSA-N	317.396	3.566	0	50	DHAA	
Cc1cc(CCC(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)nn1C	2325865390	AQDCPNUHDQBWFN-RDJZCZTQSA-N	316.445	3.587	0	50	DHAA	
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCCCC1	112163	NSYCDEJRGSRQAJ-UHFFFAOYSA-N	312.365	3.767	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2ccc(OC)c(Cl)c2)c1	266867	ZESPLXWZZZYHST-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
O=C1c2ccc3c4c(ccc(c24)C(=O)N1Nc1ccccc1)CC3	446239	XMWDGDHIZQUUEK-UHFFFAOYSA-N	314.344	3.562	0	50	DHAA	
COc1cc(Cl)c(C)cc1NC(=O)c1ccc2c(c1)OCO2	467469	IGRHGEWFUSDEFH-UHFFFAOYSA-N	319.744	3.638	0	50	DHAA	
Nn1c(SCc2ccc(Cl)cc2)nnc1-c1cccs1	1406874	RPPZLVMHUYZWKE-UHFFFAOYSA-N	322.846	3.666	0	50	DHAA	
CC(=O)c1cccc(NC(=O)CCCOc2cccc(C)c2)c1	1773818	UKRQREHQABLMBS-UHFFFAOYSA-N	311.381	3.995	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccc(C)cc1	2763704	NINWLKVVWBFJAR-QGZVFWFLSA-N	313.397	3.893	0	50	DHAA	
COc1cc(C=O)ccc1OCCCCOc1ccccc1F	2985153	UWGGCGMCTZQFMJ-UHFFFAOYSA-N	318.344	3.885	0	50	DHAA	
Cc1cccc(C(C)(C)C)c1OCCOCCN1CCCC1	3000357	UXUBTDNKBPEAQW-UHFFFAOYSA-N	305.462	3.784	0	50	DHAA	
C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2ccc(F)cc2)on1	3907613	WAPZMWBQCGLTIV-RYUDHWBXSA-N	302.349	3.884	0	50	DHAA	
Cc1nc(N)sc1C(=O)OCc1c(Cl)cccc1Cl	4622471	KAHZZMAWKKPNBF-UHFFFAOYSA-N	317.197	3.698	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@@H](c1ccc(Cl)c(Cl)c1)NCC2	5030749	ACIPGBAJNWOPTK-GLQYFDAESA-N	300.229	3.949	0	50	DHAA	
O=C(C[C@@H]1CC(=O)Oc2ccccc21)Nc1ccc(Cl)cc1	5078289	VSVKPAQMQAMDTM-LLVKDONJSA-N	315.756	3.762	0	50	DHAA	
C/C=C(\C)CN1CCC[C@H](C(=O)c2ccc(OC)c(OC)c2)C1	12094071	OYSHLVZUYVDPDF-RNDAEWJDSA-N	317.429	3.565	0	50	DHAA	
Cc1ccc(CN2CCC(C(=O)NC3CCCCCC3)CC2)o1	19865237	WHRQTXZZHPNSPT-UHFFFAOYSA-N	318.461	3.639	0	50	DHAA	
Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc2c(c1)CCC2	20395692	ZYXWRTPWRRULDB-UHFFFAOYSA-N	310.353	3.826	0	50	DHAA	
Cc1cc(OCCCCN2CCN(C)CC2)cc(C(C)C)c1	22034445	DXXBBGPBAMXDGM-UHFFFAOYSA-N	304.478	3.525	0	50	DHAA	
Cc1ccc(-c2cc(=O)oc(-c3ccc4c(c3)OCO4)n2)cc1C	22241996	NSMAYUIRIWNFSZ-UHFFFAOYSA-N	321.332	3.714	0	50	DHAA	
CC(C)(C)OC(=O)N1CC2(CCN(Cc3ccccc3)CC2)C1	40448875	MTPQMAJDIOUCHT-UHFFFAOYSA-N	316.445	3.520	0	50	DHAA	
COc1ccccc1CCC(=O)Nc1cccc2c1ccn2C	62001349	XCZSYSTWUUHILN-UHFFFAOYSA-N	308.381	3.758	0	50	DHAA	biogenic
CC[C@@H](c1ccccn1)N(C)C(=O)COc1cccc(C)c1C	67774384	NYLDVEQRCQLAQW-KRWDZBQOSA-N	312.413	3.687	0	50	DHAA	
COc1ccccc1NC1CCN(C(=O)OC(C)(C)C)CC1	78965762	QMDDDIHAPKMQKS-UHFFFAOYSA-N	306.406	3.507	0	50	DHAA	
O[C@@H]1CCCN(Cc2cccc(OCc3ccccc3)c2)CC1	97243897	FBBOGDYMCODYSV-LJQANCHMSA-N	311.425	3.612	0	50	DHAA	
C[C@H](c1ccc(Cl)cc1)N(C)C(=O)CCCc1cn[nH]c1	97642167	NRYPDMGOVKQKEM-GFCCVEGCSA-N	305.809	3.605	0	50	DHAA	
O=C(Nc1ccccc1Cc1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1O2	127363942	GDLJBHMEPLWRGQ-QRQLOZEOSA-N	322.408	3.719	0	50	DHAA	
CCN(C(=O)CO[C@@H]1CCC[C@@H](C)C1)[C@@H](C)c1cccc(O)c1	229398100	VZEOSXCREMJPFX-RVKKMQEKSA-N	319.445	3.897	0	50	DHAA	
CC[C@H](NC(=O)CSc1ccncc1)c1nc(C)c(C)s1	299789174	SDZWWEHNDFZUNR-ZDUSSCGKSA-N	321.471	3.515	0	50	DHAA	
CN(Cc1ccc(Cl)s1)C(=O)c1csc(Cl)n1	328598714	NVUOCBMWKJTEII-UHFFFAOYSA-N	307.227	3.784	0	50	DHAA	
Cc1ccc([C@@H](C)CN2CCC[C@@H](c3nnc4n3CCC4)C2)cc1	628164265	KBGBCUCNMKJULT-FUHWJXTLSA-N	324.472	3.516	0	50	DHAA	
C[C@H](N[C@@H](CC1CCC1)c1ccccc1)c1cc(CO)on1	863984255	PIUZQZTXYPZNFG-UGSOOPFHSA-N	300.402	3.749	0	50	DHAA	
CCC(CC)n1nccc1NC(=O)c1ccc(N(C)C)cc1	1529151329	BMJRCUWUDFJKTD-UHFFFAOYSA-N	300.406	3.563	0	50	DHAA	
CCCN(C(=O)c1cccc(C(C)(C)C)n1)c1nccs1	2325784210	ILCWEMPZUCMMIA-UHFFFAOYSA-N	303.431	3.892	0	50	DHAA	
Cc1cc2cc(C(=O)Nc3ccc4c(c3)COCC4)ccc2cn1	2325821495	TZULKOYOXXZTKD-UHFFFAOYSA-N	318.376	3.868	0	50	DHAA	
Cc1cncc(COC(=O)CCc2ccc3ncsc3c2)c1	2325854940	AOODKJMSUCXCBE-UHFFFAOYSA-N	312.394	3.676	0	50	DHAA	
Cc1ccc([C@H](N)CNc2nc(C)nc3scc(C)c23)cc1	2325859809	LIBRFUVHFCUXQK-CQSZACIVSA-N	312.442	3.728	0	50	DHAA	
CCC(=O)O[C@]1(Cc2ccc(CC)cc2)C[C@@H](C)N(C)C[C@H]1C	36736	KOYICGYXDCTHSW-QINHECLXSA-N	317.473	3.844	0	50	DHAA	
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)cc1Cl	114936	SREQYVJAJAEYBN-UHFFFAOYSA-N	310.951	3.556	0	50	DHAA	
O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1	812137	FCXIZEWJCLHSPV-HNNXBMFYSA-N	309.365	3.654	0	50	DHAA	
COc1ccc(NC(=O)COc2cc(C)ccc2C)cc1Cl	858696	JVMWRAOKPMRHEC-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CCCNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12	5058878	JEIVPOHPDQAPLO-UHFFFAOYSA-N	310.401	3.844	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)N[C@H](C)[C@@H]1CCCO1	6731325	KNQKZKNFAMFPCX-CJNGLKHVSA-N	313.397	3.536	0	50	DHAA	
Cc1cccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)c1	9875965	VHNPZHKPNGOIPI-UHFFFAOYSA-N	311.360	3.980	0	50	DHAA	
CC(C)(C)C(=O)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21	14972575	SEMPQWFJNXDGLZ-MRXNPFEDSA-N	309.413	3.683	0	50	DHAA	
COc1ccc(C)cc1NC(=O)N1CCC[C@H]1c1ccco1	15838001	MLILXBOZJQDFPB-AWEZNQCLSA-N	300.358	3.966	0	50	DHAA	
CCN1CCN(C(=O)c2cc(C)c(-c3ccccc3)s2)CC1	16603310	IRGYJRMDBPARDR-UHFFFAOYSA-N	314.454	3.501	0	50	DHAA	
C[C@@H](C1CC1)n1ncc2nc(-c3ccc(O)cc3Cl)[nH]c21	20448847	MSMNAPWAAPTDFY-QMMMGPOBSA-N	302.765	3.756	0	50	DHAA	
C[C@H](O)c1cccc(-c2ccccc2CN2CCC(=O)CC2)c1	32500727	XKJGBLOLLGOJCI-HNNXBMFYSA-N	309.409	3.572	0	50	DHAA	
Clc1ccc(-n2nc(C3CC3)nc2Cc2ccccn2)cc1	65396419	GPRGFLLOLOUUBE-UHFFFAOYSA-N	310.788	3.784	0	50	DHAA	
Cn1c([C@H]2CCCN2C(=O)c2ccsc2)nc2ccccc21	68002253	RKEXUMHRVHYULC-OAHLLOKOSA-N	311.410	3.612	0	50	DHAA	
CC(C)c1ccc(-c2csc(NC(=O)[C@H]3CCOC3)n2)cc1	69338777	YYDHKAZWYBDLHS-AWEZNQCLSA-N	316.426	3.909	0	50	DHAA	
C[C@@H](c1cncs1)N(C)C(=O)C1(c2ccc(F)cc2)CC1	91503559	RPXQIAVNYCGUIG-NSHDSACASA-N	304.390	3.533	0	50	DHAA	
Cc1ccccc1SC1CCN(c2nc(CO)cs2)CC1	95501153	MRNYAOBIIFFJQK-UHFFFAOYSA-N	320.483	3.705	0	50	DHAA	
CC(C)(O)[C@@H]1CCCN(Cc2c(Cl)ccc(O)c2Cl)C1	97172875	JDFWOJBPPZLFLX-SNVBAGLBSA-N	318.244	3.682	0	50	DHAA	
Cc1nn(C(C)(C)C)cc1[C@H](C)N[C@H](C)c1cncc(F)c1	120657745	MEIZDGJBJJKLTF-NEPJUHHUSA-N	304.413	3.892	0	50	DHAA	
Cc1nc(COc2ccc(/C=C/c3ccncn3)cc2)cs1	157340553	CYYJCPPKIJTXPR-GORDUTHDSA-N	309.394	3.991	0	50	DHAA	
C[C@H](Cn1cccn1)NC(=O)c1ccc(-c2cccc(F)c2)cc1	219078106	JXSHWQRXIOUSQT-CQSZACIVSA-N	323.371	3.508	0	50	DHAA	
Cc1ccc([C@H]2C[C@H](C)N(C(=O)c3cc(C4CC4)on3)C2)cc1	241316828	LVFQBATXMUKHCW-BBRMVZONSA-N	310.397	3.879	0	50	DHAA	
Cc1ncc(C(=O)N[C@@H]2CCCc3sc(Cl)cc32)c(C)n1	292442795	RTNRIIOROLIHAQ-GFCCVEGCSA-N	321.833	3.616	0	50	DHAA	
CC(C)c1csc(C(=O)N2CC[C@@H](Oc3ccccc3)C2)n1	299781942	VAZSEEFGSDZWPE-CQSZACIVSA-N	316.426	3.560	0	50	DHAA	
CC(C)N(CCN1CCCCCC1)C(=O)[C@H]1CCC(F)(F)C1	345960855	MBOIEKKGXKYNRZ-HNNXBMFYSA-N	316.436	3.535	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@H](C(=O)O)c3ccccc32)c(C)s1	388565773	BJCBLMZKIYXBPH-ZDUSSCGKSA-N	315.394	3.584	0	50	DHAA	
CCCCCCOc1ccc(-c2nccc(N)n2)c(F)c1F	426380756	VZVKQDQYDVDZOV-UHFFFAOYSA-N	307.344	3.963	0	50	DHAA	
O=C(N[C@H](Cc1ccccn1)c1ccccc1)N1CCCCC1	775444062	DSZABGQWLANKTN-GOSISDBHSA-N	309.413	3.561	0	50	DHAA	
Cc1ccc(C(=O)OCc2c(C)nn(C(F)F)c2C)c(F)c1	784990522	FKLVZHXNGXWOGN-UHFFFAOYSA-N	312.291	3.700	0	50	DHAA	
Cc1cn2ccc(NC(=O)Nc3cnn(C4CCCC4)c3)cc2n1	931971094	HTOWSAILESSWJZ-UHFFFAOYSA-N	324.388	3.598	0	50	DHAA	
Cc1csc(COc2ccccc2NC2CCOCC2)n1	952994765	MCHJASZLRCTNFY-UHFFFAOYSA-N	304.415	3.621	0	50	DHAA	
CCc1ncoc1C(=O)N[C@H](c1cccc(Cl)c1)C(F)F	1353788380	KSOFFKJFPTVZPN-LLVKDONJSA-N	314.719	3.627	0	50	DHAA	
c1ccc(CSCCN[C@H]2CCN(c3ccccc3)C2)cc1	1506418036	UNUIIQKEZCRNPH-SFHVURJKSA-N	312.482	3.788	0	50	DHAA	
C[C@H](Nc1ccc2oc(CC(C)(C)C)nc2c1)c1ncnn1C	1875285190	GEIUJSAVMUWUGU-NSHDSACASA-N	313.405	3.718	0	50	DHAA	
Cc1cnc([C@@H](C)CNCc2cnc3ccsc3c2)s1	2325735056	IAALHJHXJPMYBN-JTQLQIEISA-N	303.456	3.955	0	50	DHAA	
C[C@H](C1CC1)N(CC1CC1)C(=O)c1cccc(-c2ccncc2)n1	2325807158	FDZKKWUBUKLHMS-CQSZACIVSA-N	321.424	3.794	0	50	DHAA	
Cc1c(C(=O)NCc2ccc3ccccc3c2)sc2cncn12	2325855563	GKZJBYKQLHFEIJ-UHFFFAOYSA-N	321.405	3.787	0	50	DHAA	
c1ccc2cc(C[C@H]3CCCN3Cc3cnsn3)ccc2c1	2325856997	LNAHCDLLHZZIBK-GOSISDBHSA-N	309.438	3.898	0	50	DHAA	
Cn1ncc2ccc(-c3cccc(C[C@@H]4CCCCN4)c3)cc21	2325857685	LQYQONIQEIRINU-IBGZPJMESA-N	305.425	3.925	0	50	DHAA	
CN(Cc1cccc2ccccc12)C1=NC[C@H](c2ccccc2)N1	2325864321	MEJWCVOEWKLHGG-HXUWFJFHSA-N	315.420	3.972	0	50	DHAA	
O=c1oc2cc(OCc3cccc(F)c3)ccc2c2c1CCC2	316719	TZWVNKCROZUZAF-UHFFFAOYSA-N	310.324	4.000	0	50	DHAA	
O=C(c1ccc(Br)cc1)N1CCc2ccccc21	335522	BDWKIWDJGLWQDE-UHFFFAOYSA-N	302.171	3.652	0	50	DHAA	
CCOC(=O)Nc1scc(-c2cccs2)c1C(=O)OC	376647	IHFGCVXQXFEBLJ-UHFFFAOYSA-N	311.384	3.832	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)Nc2cccc(C(C)=O)c2)cc1	610178	RVFYOPFNPLSGDD-GFCCVEGCSA-N	312.369	3.781	0	50	DHAA	
C[C@@H](Cc1ccccc1)N(C)C(=O)COc1ccc(Cl)cc1	3635458	OPKXKBSMMAECPR-AWEZNQCLSA-N	317.816	3.808	0	50	DHAA	
O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1	6667405	QUWPZYBCEHNTER-UHFFFAOYSA-N	319.389	3.956	0	50	DHAA	
COc1cc(CNC(C)C)ccc1OCc1ccccc1F	10435870	AUILNEWNXRWKFK-UHFFFAOYSA-N	303.377	3.911	0	50	DHAA	
CCCc1noc(CN2CCCC[C@H]2c2cccc(OC)c2)n1	12058144	PQBOVUBXGBQHAA-INIZCTEOSA-N	315.417	3.758	0	50	DHAA	
Cc1ccc([C@H](NC(=O)c2ccco2)c2cccnc2)cc1C	15839770	OMBNMGGFHNELCI-SFHVURJKSA-N	306.365	3.811	0	50	DHAA	
COCOc1cccc([C@@H](CC(=O)O)c2ccccc2Cl)c1	34928883	MAJRHDUTXUVEOK-OAHLLOKOSA-N	320.772	3.929	0	50	DHAA	
CC(=O)O[C@]1([C@@H](C)CN(C)C)CCCC[C@@H]1c1ccccc1	38223828	TVQPXLMQOZWEBA-IPELMVKDSA-N	303.446	3.844	0	50	DHAA	in-man
CCc1[nH]c2ccc(CNc3nc(C)cc(NC)n3)cc2c1C	71776879	JHKBQRWRRLFCDI-UHFFFAOYSA-N	309.417	3.791	0	50	DHAA	
CCCc1ccc2oc(C(=O)N(C)Cc3ncc[nH]3)c(C)c2c1	77287469	ULBAKBVHPWFDTP-UHFFFAOYSA-N	311.385	3.689	0	50	DHAA	
Cc1ccc(SCCC(=O)N(C)[C@@H]2CCSC2)cc1C	162618411	POHNSFBJHBXKSN-CQSZACIVSA-N	309.500	3.750	0	50	DHAA	
Cc1ccccc1-c1cccc(CNC[C@]2(O)CCSC2)c1	170015787	JGHRIKIHKORILC-LJQANCHMSA-N	313.466	3.620	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc(SC(C)(C)C)cc2)CC[C@@H]1O	170609723	AWFCZNSCDKSLCS-WFASDCNBSA-N	322.474	3.812	0	50	DHAA	
C[C@@H](O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1	170617564	ALRYXIRXPPCFTO-SSDOTTSWSA-N	318.876	3.790	0	50	DHAA	
CCc1onc(C)c1NC(=O)N(C)CC1(c2ccccc2)CC1	186733113	BYZQZAZJTNOPJH-UHFFFAOYSA-N	313.401	3.741	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CCN(Cc2ccccc2)CC1(C)C	307198995	YZFBIESGISWLFU-INIZCTEOSA-N	318.461	3.812	0	50	DHAA	
Fc1cccc(F)c1C1CCN(c2ncnc3[nH]ccc23)CC1	362682714	FUGRLNRTUHDNBI-UHFFFAOYSA-N	314.339	3.620	0	50	DHAA	
CC(=O)c1ccc(-c2ccc(N3CCCCCC3)nn2)s1	426584060	RJOOZQWIXCFEGV-UHFFFAOYSA-N	301.415	3.788	0	50	DHAA	
C[C@@H]1CC[C@@H](NC(=O)c2ccc(-c3cc[nH]n3)s2)[C@H](C)C1	431844352	DNXKMLJDOYLTCM-IJLUTSLNSA-N	303.431	3.693	0	50	DHAA	
CC(C)c1cc(CNC(=O)[C@]2(c3cccs3)CC2(C)C)no1	534664668	OWIIISJYLNFZOA-QGZVFWFLSA-N	318.442	3.844	0	50	DHAA	
Cc1[nH]c2c(F)cc(F)cc2c1CCN[C@@H]1CCCSC1	584889745	LKFISFSZMXVMES-GFCCVEGCSA-N	310.413	3.782	0	50	DHAA	
CC(=O)[C@@H](OC(=O)c1ccc2ncsc2c1)c1ccccc1	764539892	ZRIMLERUAPMEHI-MRXNPFEDSA-N	311.362	3.783	0	50	DHAA	
C[C@@H](N[C@H]1CCC12CCCC2)c1ccc(N2CCNC2=O)cc1	786924861	AWJDSKGODOJBCP-PBHICJAKSA-N	313.445	3.590	0	50	DHAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1cc(C(F)F)[nH]n1	820996454	VVDWCSGVWPZMGE-LLVKDONJSA-N	321.371	3.834	0	50	DHAA	
Cc1cc(C(=O)N(C)C[C@@]2(c3ccccc3)CC2(C)C)c(O)cn1	1506427285	LQNHQEREWTXEAM-HXUWFJFHSA-N	324.424	3.536	0	50	DHAA	
CN(CCCOc1cccc(Cl)c1)c1noc(C2CC2)n1	1529159575	SDNRYEALEZGBSJ-UHFFFAOYSA-N	307.781	3.506	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(c1nnc(C)c3ccccc13)C2	1704333328	ZABCYUARKWEQQH-MJGOQNOKSA-N	311.429	3.724	0	50	DHAA	
C1=C(c2nccn2CC[C@H]2CCCOC2)COc2ccccc21	1857697826	NTBGIWXGCOSHPT-OAHLLOKOSA-N	310.397	3.633	0	50	DHAA	
C[C@@H]1[C@H](C(=O)N[C@H](c2ncccn2)C(C)(C)C)[C@H]1c1ccccc1	1875405610	KMNCJYDCASWASR-PQEBFOHHSA-N	323.440	3.730	0	50	DHAA	
CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C	82830	MFAIVQUSOCQFNA-UHFFFAOYSA-N	308.333	3.736	0	50	DHAA	
O=C(N1CCOCC1)N1c2ccccc2Sc2ccccc21	91251	PWLGMYUBQYNSQV-UHFFFAOYSA-N	312.394	3.742	0	50	DHAA	in-vivo
COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2Cl)cc1	119692	HTFJPMGFPVZQOO-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCCO2	181686	GMMBPMDWFGOONM-UHFFFAOYSA-N	323.270	3.729	0	50	DHAA	
Cc1cc(C(=O)O[C@@H](C)C(=O)c2ccccc2)c2ccccc2n1	310245	XTTBXGKZOFWGQM-AWEZNQCLSA-N	319.360	3.971	0	50	DHAA	
CCOC(=O)c1c(N)sc2c1CC[C@@H](c1ccccc1)C2	371700	QQEZPAFQKVECBA-GFCCVEGCSA-N	301.411	3.780	0	50	DHAA	
C[C@H]1CCCCN1C(=O)c1cccc(NC(=O)c2ccccc2)c1	463595	RIJIFVSKKHVDAJ-HNNXBMFYSA-N	322.408	3.954	0	50	DHAA	
COC(=O)c1cccc(COc2cccc(Br)c2)c1	465163	NAMBLMWCKIDIKS-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccccn2)no1	472248	HHJUOOSQRCPHGU-SNVBAGLBSA-N	301.733	3.925	0	50	DHAA	
Cc1occc1C(=O)Nc1cccc(NC(=O)c2ccoc2C)c1	475529	XVASELFSPZVLPD-UHFFFAOYSA-N	324.336	3.994	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1C	2749659	MTMGXTPMMANLEH-UHFFFAOYSA-N	318.423	3.714	0	50	DHAA	
Cc1cc2ncn(C(=O)/C=C/c3ccc4c(c3)OCO4)c2cc1C	4670443	JHOPVIFFKJDXCJ-GQCTYLIASA-N	320.348	3.735	0	50	DHAA	
Cc1cccnc1NC(=O)Nc1ccc(Br)cc1	6715597	NGROTRMXWWAEMV-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)C[C@H](C)n1nc(C)cc1C	7616296	BJHNVWAHFBTFKT-LBPRGKRZSA-N	321.808	3.752	0	50	DHAA	
CC[C@@]1(C)C(=O)O[C@H](c2ccccc2)N1C(=O)c1ccccc1	12648291	DYWWDZQRZYAPHQ-MJGOQNOKSA-N	309.365	3.553	0	50	DHAA	in-vitro
Cc1ccc([C@@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cc1	67604973	ZAUOTPBZXRZPPC-CQSZACIVSA-N	311.381	3.534	0	50	DHAA	
CCCO[C@@H]1CCCN(C(=O)Nc2ccccc2SC)C1	67662275	FRWDOWHEWWKFBR-CYBMUJFWSA-N	308.447	3.831	0	50	DHAA	
O=C(C(=O)N(Cc1ccccc1)CC1CCC1)c1ccccc1	67756879	SFZIWGINHXKBPL-UHFFFAOYSA-N	307.393	3.698	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](c3nc4c(C)cccc4[nH]3)C2)co1	72162025	DICNUVXHLJEBNY-CQSZACIVSA-N	310.401	3.547	0	50	DHAA	
CC1(C)CC/C(=C/c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1	83436434	PPDBOQMNKNNODG-DZXKJOIRSA-N	317.820	3.566	0	50	DHAA	in-vitro
c1cnc(SCc2nc(C3CC3)nn2C2CCCCC2)nc1	95520656	SIRREWOSEHHRIV-UHFFFAOYSA-N	315.446	3.743	0	50	DHAA	
O=C(O)[C@H](Cc1ccccc1)NC/C=C/c1ccc(Cl)cc1	170612717	IPFSZGNIRCQDRC-PFWMLDTASA-N	315.800	3.639	0	50	DHAA	
Cc1cc(Cl)c(NC(=O)N2CC[C@@H](C)[C@@H]2CO)cc1Cl	190122761	GAHZSKKHUUNCRE-OQPBUACISA-N	317.216	3.536	0	50	DHAA	
O=C(c1ccc(F)c(F)c1F)N(c1ccccc1)[C@@H]1CCOC1	192082285	MUHIYKMBKRLDKR-GFCCVEGCSA-N	321.298	3.540	0	50	DHAA	
COc1cc(C)sc1C(=O)NCc1c(F)cccc1Cl	215946621	XEINWNFLKULCJG-UHFFFAOYSA-N	313.781	3.788	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@@H]1Cc1cccc(F)c1	229538415	YXAQOWMSFFFCIZ-BRWVUGGUSA-N	313.372	3.756	0	50	DHAA	
FC(F)(F)c1nccc(Br)c1Br	238582341	UNHQOBNBDUCMPL-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
CC(C)Cc1nc2ccc(NC(=O)[C@@H](C)n3cccc3)cc2[nH]1	253398391	CCNLUVYQRKNQBN-CYBMUJFWSA-N	310.401	3.763	0	50	DHAA	
CC(C)c1nnc(CN2CCC(OC3CCCC3)CC2)s1	450325506	DKVZGVPREHPDTE-UHFFFAOYSA-N	309.479	3.585	0	50	DHAA	
Cc1cc(C(=O)NC2CCCCC2)c(C)n1C[C@H]1CCCOC1	623351842	FSSTYOBKMUDSBP-MRXNPFEDSA-N	318.461	3.594	0	50	DHAA	
c1ccc2nc(NCc3nncn3C3CCCCC3)ccc2c1	1529182650	XTCOEDDFPZQORK-UHFFFAOYSA-N	307.401	3.944	0	50	DHAA	
CN1CCC[C@H]1CCn1ccnc1-c1ccc2c(ccn2C)c1	1857735234	NSSLNRRCWHLWAG-KRWDZBQOSA-N	308.429	3.526	0	50	DHAA	
Cc1ccc(-c2ccccc2)cc1C(=O)NC[C@H]1C[C@@]12CCOC2	1875307763	UNXQTAMVIOBRGJ-WIYYLYMNSA-N	321.420	3.818	0	50	DHAA	
FC1(F)[C@@H]2CC[C@@H](Nc3ncnc4c3ccn4C3CC3)C[C@H]21	2325790599	XHUQUWBDDZIIPN-OASPWFOLSA-N	304.344	3.612	0	50	DHAA	
Cc1nc2sccn2c1-c1noc(-c2nocc2C(C)C)n1	2325821399	LZIJEMNCKHJVOF-UHFFFAOYSA-N	315.358	3.533	0	50	DHAA	
COc1cnc(NC(=O)N2CCCC[C@H]2C2CCCC2)s1	2325827549	JIUFRPFFAMXOPK-LBPRGKRZSA-N	309.435	3.728	0	50	DHAA	
CCC1=NO[C@@H](CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)C1	2325865215	SJGZBHJXDWUULX-SCLBCKFNSA-N	314.429	3.688	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C)C2	35612	KXKYQYSISIMGMY-SECBINFHSA-N	319.382	3.505	0	50	DHAA	
O=C(Nc1cccc(Cl)c1Cl)[C@H]1CC=CC[C@H]1C(=O)O	191386	IENKBVGYKUVPPX-DTWKUNHWSA-N	314.168	3.599	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)CCSc2ccccc2)cc1	213674	KJHFBPRANCJVME-UHFFFAOYSA-N	314.410	3.766	0	50	DHAA	
COc1ccc(O)c(NC(=O)c2ccc(Cl)cc2Cl)c1	407549	CROZMWPQHTWRKQ-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCc1ccc(F)cc1	461714	GFPVOEFEWWXHAU-GFCCVEGCSA-N	321.779	3.871	0	50	DHAA	
COC(=O)[C@@H](C(=O)Nc1ccccc1C)C1CCCCCC1	616629	PKMJALMXAFGBKC-MRXNPFEDSA-N	303.402	3.693	0	50	DHAA	
Cc1cc(C)n2ncc(C(=O)Nc3cccc4ccccc34)c2n1	820986	JZEOYCVIVPBZMB-UHFFFAOYSA-N	316.364	3.752	0	50	DHAA	
O=C(NCc1ccco1)c1ccccc1CCc1ccccc1	1064885	QFHKQTMQSHWNDI-UHFFFAOYSA-N	305.377	3.995	0	50	DHAA	
COc1nc2cc(C)ccc2cc1-c1noc(-c2cccnc2)n1	2231794	OMFUMLGFBCCTFE-UHFFFAOYSA-N	318.336	3.664	0	50	DHAA	
COc1ccc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)cc1	2789418	XNDOOWIWCMZWRJ-UHFFFAOYSA-N	324.207	3.861	0	50	DHAA	
Cc1nn(C)cc1NC(=S)Nc1ccccc1C(F)(F)F	2798668	XVUAWSGLYFISOY-UHFFFAOYSA-N	314.336	3.556	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1cc(C)cc(C)c1	2991178	GILGUOXDMRMJHK-UHFFFAOYSA-N	300.354	3.582	0	50	DHAA	
CCCc1nc2ccccc2n1C[C@H](O)COc1cccc(C)c1	3141011	CDQLFYQEHOTRNO-INIZCTEOSA-N	324.424	3.737	0	50	DHAA	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(SC)cc1	5068265	CRXZHMYAAZPGDR-UHFFFAOYSA-N	323.439	3.526	0	50	DHAA	
CC(=O)N(CCCN(C)C)[C@@H]1CCCC[C@H]1C1=CCCCC1	5378059	LQSOSWGLYWPBCY-RBUKOAKNSA-N	306.494	3.846	0	50	DHAA	
C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Br)o1	6702303	UZLOMUSYLWEHSP-VIFPVBQESA-N	306.159	3.634	0	50	DHAA	
Cc1ccc(NC(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1	6730110	ABYFNNWROKNAKX-UHFFFAOYSA-N	322.368	3.709	0	50	DHAA	
CCCC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1	9229953	ATKNNVFLRRLVEK-UHFFFAOYSA-N	303.406	3.879	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(Cl)cc2F)c(OC)c1	9737254	AQUVHFQICIGTGO-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
O=C(C1CCC1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1	12027615	WJOLPFQGPLWTHT-AWEZNQCLSA-N	307.384	3.936	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	12381473	VLSYTLZCCRWNBW-UHFFFAOYSA-N	314.360	3.606	0	50	DHAA	
Cc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)c(C)c1	13482734	NVKDOFGHWLTHNV-UHFFFAOYSA-N	314.410	3.519	0	50	DHAA	
CCOC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2)cc1	13519947	BXWRFLGFVHWZSI-UHFFFAOYSA-N	314.410	3.981	0	50	DHAA	
O=C(c1ccccc1-c1ccccc1)N1CC(c2ccncc2)C1	72138925	MILBBEQKAVLZSX-UHFFFAOYSA-N	314.388	3.988	0	50	DHAA	
Cc1cc(C)n(-c2ccc(C(=O)N3Cc4ccccc4C3)cc2)n1	77536381	FZKMFCXEDBUGSU-UHFFFAOYSA-N	317.392	3.645	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)c2ccc3scnc3c2)C1	82126638	UHAGNAVYFHFMKC-CYBMUJFWSA-N	318.442	3.575	0	50	DHAA	
CCc1ccc(CN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)nc1	95391668	JTCZJZZZUUKYGV-SFHVURJKSA-N	324.424	3.722	0	50	DHAA	
CCN(Cc1ccc(F)cc1)C(=O)c1cccc(-c2cn[nH]c2)c1	97578576	ZBKUDKKUQPGDKQ-UHFFFAOYSA-N	323.371	3.878	0	50	DHAA	
Cc1ccc2c(c1)C(=O)N(C)[C@H](c1cccc3cccnc13)N2	153727638	KPYYAEGWTCUQIJ-GOSISDBHSA-N	303.365	3.740	0	50	DHAA	
Cc1csc(CN[C@H](C)c2nc(C3CCCCC3)no2)n1	173865520	VZCFHIIQMGFILN-LLVKDONJSA-N	306.435	3.733	0	50	DHAA	
Cc1csc(NC(=O)N2CCCC[C@H]2c2nccs2)n1	176257345	PCJPMOKFOXHYEY-JTQLQIEISA-N	308.432	3.667	0	50	DHAA	
CCN(Cc1ccccc1)C(=O)NC[C@H](C)c1nc(C)cs1	183921142	GUCGRIHNCAWHRT-ZDUSSCGKSA-N	317.458	3.787	0	50	DHAA	
CCN(C(=O)c1cc(Cl)ccn1)[C@@H](C)Cc1ccsc1	186343804	HNQOYSFEVYHSJW-NSHDSACASA-N	308.834	3.890	0	50	DHAA	
C[C@H](C1CC1)n1cc(NC(=O)N[C@H]2CCCc3occc32)cn1	189722063	VPCIUZJABTZMSB-ABAIWWIYSA-N	314.389	3.646	0	50	DHAA	
Cc1nc(CC2CC2)oc1C(=O)Nc1ccc(Cl)c(F)c1	252478189	AFHGSIYLAWIKMB-UHFFFAOYSA-N	308.740	3.980	0	50	DHAA	
CCN(CC)CCc1ccc(NC(=O)CCc2ccoc2)cc1	252497166	QAERBNSDYXOBCQ-UHFFFAOYSA-N	314.429	3.735	0	50	DHAA	
CN1CCC[C@@H]1CCN1CCC[C@H]1Cc1ccccc1Cl	252517194	BVZYSOXWRMOXCQ-SJORKVTESA-N	306.881	3.831	0	50	DHAA	
C[C@]1(O)CCCC[C@@H]1[C@H]1CCCN1C(=O)c1ccoc1C1CC1	284821017	BXLHFSKUJHZVRT-MDZRGWNJSA-N	317.429	3.703	0	50	DHAA	
FC(F)Oc1ccc(CCc2noc(-c3cccnc3)n2)cc1	356985337	PUBUCQSYZUURHA-UHFFFAOYSA-N	317.295	3.518	0	50	DHAA	
O=C(Cc1nc(-c2ccccc2)cs1)NCCC1(F)CCC1	614868124	VJXQRQYZTYIPNU-UHFFFAOYSA-N	318.417	3.751	0	50	DHAA	
Cc1cccc(C(=O)Nc2c(C)nc3ccc(Cl)cn23)c1O	786648282	QNENLLIQJBJUBM-UHFFFAOYSA-N	315.760	3.562	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)Nc1cccnc1F	843689630	XVGMDGMLFKZGGZ-IPYPFGDCSA-N	308.397	3.637	0	50	DHAA	
Cc1cccnc1[C@@H](NC(=O)c1c[nH]c2ncccc12)C(C)(C)C	889890466	LDVGYGDCEKPKFW-MRXNPFEDSA-N	322.412	3.784	0	50	DHAA	
CNc1cc(-c2noc([C@H]3CCO[C@H](C)C3)n2)c2ccccc2n1	952876228	HKPQKNUQQWTRHV-NEPJUHHUSA-N	324.384	3.609	0	50	DHAA	
CC(C)(C)C(=O)[C@H](Oc1ccccc1)n1nnc2ccccc21	1534067593	GOZDTYHJXGXIOS-KRWDZBQOSA-N	309.369	3.624	0	50	DHAA	
N[C@H]1CC[C@@H](n2ccnc2-c2ccc(OC(F)F)cc2)CC1	1857700251	PJLKFYMKEKKBMO-BETUJISGSA-N	307.344	3.594	0	50	DHAA	
O=C(CCCc1cccnc1)Nc1cccc(-c2cncnc2)c1	1875309251	ASJVGVUJZFAJLD-UHFFFAOYSA-N	318.380	3.500	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1C	97667	AOWNFIRTSCJTCQ-KBXCAEBGSA-N	303.402	3.769	0	50	DHAA	
c1ccc(-c2csc3ncnc(NC[C@H]4CCCO4)c23)cc1	148102	OUFSQXMTQSPKME-CYBMUJFWSA-N	311.410	3.949	0	50	DHAA	
CC(C)(C)C(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1	149146	TVSITXYLSLMRKT-UHFFFAOYSA-N	312.365	3.995	0	50	DHAA	
Cc1sc2ncn(Cc3ccc(Cl)cc3)c(=O)c2c1C	307159	GOYAUGGEXORRNE-UHFFFAOYSA-N	304.802	3.777	0	50	DHAA	
CC(C)(C)c1csc(NC(=O)C(Cl)(Cl)Cl)n1	330688	UDZQHDPYLYRNRN-UHFFFAOYSA-N	301.626	3.749	0	50	DHAA	
CC[C@@H](Sc1ncccn1)C(=O)Nc1c(C)cccc1C	619976	LIYUAFKYDNJJGR-CYBMUJFWSA-N	301.415	3.603	0	50	DHAA	
O=c1c2ccccc2nc(-c2ccoc2)n1CCc1ccccc1	1057392	VWDIXGPHJUFQHH-UHFFFAOYSA-N	316.360	3.899	0	50	DHAA	
CC[C@H](C(=O)Nc1ccccc1C(=O)NC(C)C)c1ccccc1	1061592	MSPNYFWQTYDOPO-INIZCTEOSA-N	324.424	3.957	0	50	DHAA	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C	4083873	CMRJPMODSSEAPL-FYQPLNBISA-N	312.409	3.900	0	50	DHAA	endogenous,in-man
Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1C	4620795	ZFWVVRMQXPEXLY-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
O=C(O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1	4754530	NVYDBMSBAHKKRE-UHFFFAOYSA-N	304.345	3.811	0	50	DHAA	
CCCOc1ccc2ccccc2c1/C=C1\SC(=N)NC1=O	4907181	JQNJWCCOPGIBEW-GDNBJRDFSA-N	312.394	3.767	0	50	DHAA	
CCOc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1	13127118	LRLYXVMEGQFJRF-UHFFFAOYSA-N	322.364	3.924	0	50	DHAA	
Fc1ccc(CC[C@H]2CCCN(Cc3c[nH]cn3)C2)c(F)c1	15072487	WGHPBRKOKWRHRE-CYBMUJFWSA-N	305.372	3.533	0	50	DHAA	
CC[C@H](C)NC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C	20573027	MGTGXONQVNSCDO-ZDUSSCGKSA-N	314.433	3.777	0	50	DHAA	
CSc1ccc(-c2nc(CSCC(=O)O)c(C)o2)cc1	21145957	KQHJAJCUAJNBAK-UHFFFAOYSA-N	309.412	3.690	0	50	DHAA	
Cc1cccnc1C[C@H](C)n1cnc2c(C)c(C)ccc2c1=O	32550993	FICCMCPZRJHOOH-AWEZNQCLSA-N	307.397	3.520	0	50	DHAA	
Cc1ccc(CN2CCC[C@@H](CNC(=O)C(C)(C)C)C2)cc1C	71278954	CSYFTMWGQACJIJ-SFHVURJKSA-N	316.489	3.678	0	50	DHAA	
c1ccc(-c2ncc(Cn3ccnc3[C@H]3CCOC3)s2)cc1	71755272	UYEMPSZVLWTATE-AWEZNQCLSA-N	311.410	3.559	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c(C)o1	79318809	GPSKZOGYGRRNHB-INIZCTEOSA-N	315.369	3.707	0	50	DHAA	
Cc1n[nH]c(C)c1Cc1nc(C2CC2)nn1CC1CCCCC1	96180347	ZEXZXGCNNBOSOK-UHFFFAOYSA-N	313.449	3.667	0	50	DHAA	
c1ccc(-c2nc(CN3CCO[C@H](c4ccccc4)C3)co2)cc1	97785340	LLBCYKLYHOQNDU-IBGZPJMESA-N	320.392	3.915	0	50	DHAA	
O=C(c1cc2cccc(Br)c2o1)N1C[C@H]2CC[C@H]1C2	127491274	DYUVAZRAWQBTCW-ONGXEEELSA-N	320.186	3.820	0	50	DHAA	
CC[C@@H](Nc1cnn(-c2ccccc2F)c1C)c1nccn1C	170593084	GCDYBARXUBNECV-CQSZACIVSA-N	313.380	3.617	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N1C[C@@H]2CCCC[C@H]2C1	183705249	KASZRACUZLIGHD-HOTGVXAUSA-N	324.428	3.835	0	50	DHAA	
Cc1occc1-c1nnc(SCCCN2CCCCC2)o1	187664391	BXGFXPZDRCFECK-UHFFFAOYSA-N	307.419	3.606	0	50	DHAA	
CC1(C)CCCC[C@@H]1C(=O)Nc1ccc(C(=O)NC2CC2)cc1	194165724	NIHCOXZRHGESOF-MRXNPFEDSA-N	314.429	3.734	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@@H]2C[C@@H]2C[C@H]3CC[C@H]2C3)[nH]n1	225406620	JYWCKWSBZKXGMB-QBYUYEEZSA-N	315.461	3.793	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1	239425858	VJRPJNBJMCEWNR-WQAKAFBOSA-N	311.303	3.631	0	50	DHAA	
O=C(O)c1ccc2c(c1)CN(C(=O)c1ccc3ccccc3c1)C2	326361542	RRMJPLBNVNTPLP-UHFFFAOYSA-N	317.344	3.694	0	50	DHAA	
Cc1nc(C(=O)N[C@@H]2C=CCCC2)nn1-c1ccccc1C(C)C	342337215	YZAPYPLKORALKM-OAHLLOKOSA-N	324.428	3.538	0	50	DHAA	
CCc1ccsc1C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	630328148	ISHVDNIHUWRFLJ-UONOGXRCSA-N	315.394	3.751	0	50	DHAA	
Cc1cc(C)cc(C2=CCN(Cc3ncccc3C(=O)O)CC2)c1	652442745	UTYDHJMERKNDQR-UHFFFAOYSA-N	322.408	3.686	0	50	DHAA	
CC(C)(C)c1ccc(NC(=O)CC2CCC(C(=O)O)CC2)cn1	908221317	PJFZDXAXUSZRAJ-UHFFFAOYSA-N	318.417	3.599	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1c(C)cccc1F)C2	1704330053	VHKRQXQCFURGCV-QAPCUYQASA-N	305.393	3.555	0	50	DHAA	
Cc1cnc(Nc2cccc(OC[C@@H]3C[N@]3CC3CC3)c2)s1	1875385061	LVIPNCQKCPVUGV-YWZLYKJASA-N	315.442	3.668	0	50	DHAA	
CSc1ncccc1NC(=O)c1conc1-c1ccccc1	2100547892	QUKLTLFCMGLGLZ-UHFFFAOYSA-N	311.366	3.711	0	50	DHAA	
C[C@H](c1ccccc1)[C@@H](CC(=O)O)C(=O)Nc1ccc(F)cc1	217545	LUZOPIUNJBJASD-MLGOLLRUSA-N	315.344	3.659	0	50	DHAA	
Cc1cnn(-c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c1	3909563	VJKUYGIOIAQOOH-UHFFFAOYSA-N	322.265	3.796	0	50	DHAA	
COc1ccc(OCCOc2ccccc2Br)cc1	4701951	KKLRVOAICQEPFP-UHFFFAOYSA-N	323.186	3.916	0	50	DHAA	
CCC(CC)N1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1	12336304	GSDOSNHMOWITKP-ZBFHGGJFSA-N	323.820	3.893	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(C(=O)C(C)(C)C)C2)c1	15062639	ZPZNPICPWSXYFL-MRXNPFEDSA-N	303.446	3.913	0	50	DHAA	
CO[C@H]1CCCN(Cc2nc(-c3cc(F)cc(F)c3)oc2C)C1	15078710	YFOMADQZTNRWMV-HNNXBMFYSA-N	322.355	3.539	0	50	DHAA	
CCN(CC)C(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1	16651658	XIMPLNSJGZAHCQ-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
Cc1c(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)cnn1C	20605794	FVJKVPJGIJZKCL-UHFFFAOYSA-N	322.290	3.828	0	50	DHAA	
Cc1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)cc1Cl	21806838	ZKNUOTRKXDYAEZ-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
O=C1C[C@@H](c2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2N1	64667210	PKZNUFOQFIWEJS-HNNXBMFYSA-N	323.783	4.000	0	50	DHAA	
Cc1cc(Nc2cc(C(F)(F)F)ccc2Cl)nc(N)n1	72437614	HAUJDTSPADRKDH-UHFFFAOYSA-N	302.687	3.783	0	50	DHAA	
Cc1cc(NCc2cc(F)cc(C(F)(F)F)c2)n2nccc2n1	72457604	LRSZBUZKERTSJP-UHFFFAOYSA-N	324.281	3.808	0	50	DHAA	
O=C(CSc1ccccn1)N1CCC[C@@H]1c1ccc(F)cc1	77537469	SXPUTTLFARXPLO-OAHLLOKOSA-N	316.401	3.677	0	50	DHAA	
Cc1cc2cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)ccc2o1	91746326	IZHQGTSRNVQESV-UHFFFAOYSA-N	309.369	3.614	0	50	DHAA	
Clc1ccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1	100640103	PWJHRTKTXHWEPU-BZSNNMDCSA-N	316.876	3.670	0	50	DHAA	
O=C(c1cccc(-n2cccn2)c1)N1CCCc2cc(F)ccc21	116627110	HAPAVKLWFJGLLG-UHFFFAOYSA-N	321.355	3.604	0	50	DHAA	
CCc1noc(CC)c1CNC(=O)C=C1CCC(C)(C)CC1	121221830	GBFGJIYSGQGEPD-UHFFFAOYSA-N	304.434	3.942	0	50	DHAA	
CC[C@@H](NC[C@H](O)c1ccccc1F)c1ccc(F)cc1F	130373242	MWELWMJMQZJCNC-SJORKVTESA-N	309.331	3.878	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCc2ccccc2[C@@H]1C	131490778	IAYHEZPRLIMDSJ-WFASDCNBSA-N	311.429	3.666	0	50	DHAA	
Cc1ccc(-n2nc(C(C)C)cc2NC(=O)c2cccnc2)cc1	157025365	VYPQUXSQTUQJMJ-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)Cn1ccc2occc2c1=O	170870499	KODVJRILUOECOT-UHFFFAOYSA-N	324.380	3.665	0	50	DHAA	
CCCCc1noc(CNc2cnn(-c3ccccc3)c2C)n1	225389333	AWZCFQOXVYKESX-UHFFFAOYSA-N	311.389	3.518	0	50	DHAA	
C[C@@H](NC(=O)N[C@H]1CC[C@H](O)CC1)c1cccc2ccccc12	269854723	CSPVFCNGMLABSZ-FVQBIDKESA-N	312.413	3.504	0	50	DHAA	
CCO[C@H](C)c1noc(CN2CCC(C)(CC(C)C)CC2)n1	343991032	KWTXTRGOANCJTQ-CQSZACIVSA-N	309.454	3.815	0	50	DHAA	
COc1cc(N[C@@H]2CCC23CCOCC3)c(OC)cc1Cl	367078689	DAIDSLVYUICMES-OAHLLOKOSA-N	311.809	3.728	0	50	DHAA	
CCn1nncc1CN[C@@H]1CCC[C@H](c2cccc(Cl)c2)C1	418108702	BMUFBVUBOPZGTQ-GOEBONIOSA-N	318.852	3.767	0	50	DHAA	
CCc1ccc2occ(C(=O)NCc3cnc(C4CC4)o3)c2c1	456769651	QOOJOYFUIXZQSX-UHFFFAOYSA-N	310.353	3.791	0	50	DHAA	
CC(C)[C@H]1C=CCN1C(=O)c1ccc(-c2ccncc2F)cc1	534641516	RTPTUWBSTRWCRG-GOSISDBHSA-N	310.372	3.924	0	50	DHAA	
CC1(C)CC(NC(=O)c2ccnc(C3CC3)n2)CC(C)(C)C1	622489208	XVINBMCPPGIEMD-UHFFFAOYSA-N	301.434	3.689	0	50	DHAA	
Fc1cccc2c1OCCC[C@@H]2NC1CC2(CCOCC2)C1	1616043908	KIWONJZKBOHOSG-INIZCTEOSA-N	305.393	3.588	0	50	DHAA	
COc1cc(C)c(-c2nccn2C2CCOCC2)c(C)c1C	1857698620	AGYZBBBOXUKQIR-UHFFFAOYSA-N	300.402	3.835	0	50	DHAA	
O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccco2)cc1	149037	YFLVXQYXVYKPBP-UHFFFAOYSA-N	322.316	3.856	0	50	DHAA	
Cc1ccc(S(=O)(=O)Cc2nc3ccccc3s2)cc1	208706	BFDLHOSLAHEVOK-UHFFFAOYSA-N	303.408	3.579	0	50	DHAA	
O=C(c1ccccc1Br)N1CCc2ccccc2C1	215086	DBXPROSECMKCBQ-UHFFFAOYSA-N	316.198	3.648	0	50	DHAA	
COc1ccccc1Cc1noc(Cc2ccc(Cl)cc2)n1	441906	QSNOARJAQQNYSQ-UHFFFAOYSA-N	314.772	3.913	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(NC(=O)CC)cc1	619589	PHFMZQYMBPUBEG-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
Cc1cc(C)nc(Nc2nc(-c3ccc(C(C)(C)C)cc3)n[nH]2)n1	1264416	VNWAJCNEEDVPQO-UHFFFAOYSA-N	322.416	3.920	0	50	DHAA	
CCCCCCOC(=O)CCn1c(=O)sc2ccccc21	6050884	QVJYSBJAFUDKCH-UHFFFAOYSA-N	307.415	3.577	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@@H](CCc2ccc(F)cc2F)C1	15066490	IRMCBKDXTASVRY-AWEZNQCLSA-N	319.399	3.841	0	50	DHAA	
Cc1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1	19536510	KXRADLKLVCTABH-IZZDOVSWSA-N	306.453	3.826	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)Cc2ccccc2F)on1	33270071	RFJDJAJRHRZZSY-INIZCTEOSA-N	316.376	3.843	0	50	DHAA	
O=C(O)c1cc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1	65350692	USTWZWRWUYKZEF-UHFFFAOYSA-N	310.227	3.799	0	50	DHAA	in-vitro
CCOc1ccc(N2C(=O)C[C@@H](Cc3cccc(C)c3)C2=O)cc1	100554907	KEVSRQDKHUSGRI-MRXNPFEDSA-N	323.392	3.516	0	50	DHAA	
O=C(Nc1scnc1-c1ccccc1)[C@H]1COc2ccccc21	113040886	PZYDRZYGTWFHKA-AWEZNQCLSA-N	322.389	3.925	0	50	DHAA	
CC[C@@H](C)[Sn]12CCCN(CCC1)CCC2	169794825	QQDZOYQDJQQXLR-UHFFFAOYSA-N	316.077	3.735	0	50	DHAA	
C[C@@H](NCc1ccncc1Cl)c1cccc(-n2ccnc2)c1	170605237	CWGWWKZKNMKYGV-CYBMUJFWSA-N	312.804	3.772	0	50	DHAA	
COCC1(CNC(=O)[C@H](c2ccccc2)C(C)C)CCCC1	222930134	STHPEUYXWBDHEP-KRWDZBQOSA-N	303.446	3.749	0	50	DHAA	
C[C@H](N)[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1	237445245	NCZUIKOAHMTTGZ-RDJZCZTQSA-N	308.425	3.553	0	50	DHAA	
Cc1cccc(NC(=O)CCN(C)CC[C@@H]2CCCCO2)c1C	240662447	PLDXCVOVIRTLIH-KRWDZBQOSA-N	318.461	3.523	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@@H](N)c2cccc(F)c2)CC1	255190702	YXDHNTKODIUZCX-MRXNPFEDSA-N	322.424	3.863	0	50	DHAA	
COC(=O)c1cccc2cc(Cl)n(C(=O)OC(C)(C)C)c12	261494081	PLNHJEDDKWOVQL-UHFFFAOYSA-N	309.749	3.865	0	50	DHAA	
Cc1ccc2c(c1)CN(C(=O)Cc1c(C)noc1C)C(C)(C)C2	294410451	XZLMVMZIUKQGLX-UHFFFAOYSA-N	312.413	3.506	0	50	DHAA	
CC(C)n1cnnc1C1CCN(c2ccc3ccccc3n2)CC1	302025092	GJDZJIFGDRBWBW-UHFFFAOYSA-N	321.428	3.791	0	50	DHAA	
O=C(Nc1cccc(C(=O)Nc2ccccn2)c1)c1ccsc1	337578501	LETROXUJNGNRQA-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
O=C(Nc1c[nH]nc1-c1ccccc1F)c1ccc2c(c1)CCC2	344122944	FMGPCIDMPGJUJA-UHFFFAOYSA-N	321.355	3.957	0	50	DHAA	
COc1ccccc1[C@@H](C)CC(=O)NCc1cc(C)nc(C)c1	421578819	RZNLVHYYXWDXLT-ZDUSSCGKSA-N	312.413	3.517	0	50	DHAA	
COC(=O)c1ccc(NC(=O)N2CC=C[C@@H]2C(C)C)cc1Cl	426596655	SVIXTHHGGHRFSP-CQSZACIVSA-N	322.792	3.555	0	50	DHAA	
COC1CCN(c2nccc3cc(C(F)(F)F)ccc23)CC1	450232919	MGMNURAGQNVWDZ-UHFFFAOYSA-N	310.319	3.869	0	50	DHAA	
COCCCC1CCN(C(=O)N[C@@H](C)c2ccccc2)CC1	534670794	WCCZYEKKZAQFEX-HNNXBMFYSA-N	304.434	3.596	0	50	DHAA	
Cc1noc(C)c1-c1ccc(OCc2cc(Cl)n(C)n2)cc1	863470828	OIUDUHOKYCSMFS-UHFFFAOYSA-N	317.776	3.924	0	50	DHAA	
Cc1nc2ccc(CN3CCC[C@@H](CCC(=O)O)C3)cc2s1	901552675	PKWKSIQURGHWNX-ZDUSSCGKSA-N	318.442	3.682	0	50	DHAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1ccc(Cl)cc1F	952963672	HWZYRWAMYDOTLN-UHFFFAOYSA-N	309.816	3.884	0	50	DHAA	
Cc1nc2c(F)cccc2cc1NC(=O)c1ccnn1C1CCC1	1615036663	HLEHELRWARUSGR-UHFFFAOYSA-N	324.359	3.856	0	50	DHAA	
C=CC(=O)Nc1ccc(Cl)cc1C(=O)N1[C@@H](C)CCC[C@H]1C	1776000260	IUYUOYKXCSUNEE-TXEJJXNPSA-N	320.820	3.868	0	50	DHAA	
CCOC(OCC)c1ccc(CN2CC(C(F)(F)F)C2)cc1	1776002861	IPOCCJNTQDANDP-UHFFFAOYSA-N	317.351	3.752	0	50	DHAA	
C=CC(=O)N[C@H](c1ccc(Cl)cc1)C1C[C@@H]2CC[C@H](C1)N2C	1875367348	IGZSWYJHMTWFJI-NPVYPNSJSA-N	318.848	3.556	0	50	DHAA	
Cc1ccc(CN[C@@H](C)c2cnn(C3CC3)c2)c2ncccc12	2325788488	JFNCCNCPXSVCFM-AWEZNQCLSA-N	306.413	3.925	0	50	DHAA	
Oc1ccc([C@@H]2CCCCN2Cc2ccc(F)c(F)c2)cn1	2325879824	JDCZVFJWCGQRRH-INIZCTEOSA-N	304.340	3.793	0	50	DHAA	
CCCCC/C=C\[C@H](O)/C=C\[C@@H](O)CCCCCCC(=O)O	2332924327	PIQZTMSSBGKFNU-GVABXFDPSA-N	312.450	3.826	0	50	DHAA	
CC1(C)[C@@H](C(=O)NCCc2ccccc2)[C@@H]1C=C(Cl)Cl	42856	PSWAZRAOBUPKLM-GXTWGEPZSA-N	312.240	3.937	0	50	DHAA	
O=C1C[C@H](c2ccco2)Cc2nc(NCc3ccccc3)ncc21	118828	NRIUSNXTNZPUTG-CQSZACIVSA-N	319.364	3.594	0	50	DHAA	
FC(F)(F)c1c2c(nc3c(-c4ccccc4)cnn13)CCC2	204988	QYCVEDNCFCUFRP-UHFFFAOYSA-N	303.287	3.904	0	50	DHAA	
CCN(C(=O)COc1ccccc1)C1C2CC3CC(C2)CC1C3	309375	GSGIJBFTWAASJN-UHFFFAOYSA-N	313.441	3.739	0	50	DHAA	
CCn1ncc(Br)c1C(=O)Nc1ccc(C)cc1C	356035	JZODXIXYPZHKSQ-UHFFFAOYSA-N	322.206	3.535	0	50	DHAA	
CC1CCN(C[C@@H](O)COC2CCC(C(C)(C)C)CC2)CC1	448353	SYQCMWPYFILWCG-LXPRWKDFSA-N	311.510	3.701	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1Cl	1055011	SFMQRDZPEOHXOF-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
CCCN1CCC[C@H](c2[nH]ncc2-c2c(F)cccc2F)C1	11911988	QABQQBLEZXMWTQ-LBPRGKRZSA-N	305.372	3.944	0	50	DHAA	
Nc1c(C(=O)Nc2ccccc2)sc2nc3c(cc12)CCC3	13281382	IYEBYEFYWIUVGZ-UHFFFAOYSA-N	309.394	3.620	0	50	DHAA	
O=C(CCCSc1ccc(Cl)cc1)NC[C@@H]1CCCO1	41778925	NQSHSGKREHIRRG-ZDUSSCGKSA-N	313.850	3.508	0	50	DHAA	
Clc1cncc(Cl)c1-c1nccn1C[C@H]1CCCCO1	71479378	LWRCXGYRTIHWIB-SNVBAGLBSA-N	312.200	3.821	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@@H]2CCc2ccccc2)no1	82120525	FQIVQFRHJISJBY-MRXNPFEDSA-N	312.413	3.865	0	50	DHAA	
COc1cc(/C=C/c2ccncn2)ccc1OCC(F)(F)F	157280176	SAJTUCLZNZRYLT-DUXPYHPUSA-N	310.275	3.597	0	50	DHAA	
COc1ccccc1C1=NN(C(C)=O)[C@@H](c2cccc(F)c2)C1	170625896	PJRHNMLOWQMOSU-QGZVFWFLSA-N	312.344	3.532	0	50	DHAA	
CC(C)c1ccc(CCCNC(=O)C[C@@H]2CCCOC2)cc1	193287671	NFRMFXABMPKIFP-KRWDZBQOSA-N	303.446	3.676	0	50	DHAA	
C[C@@H](CC(=O)N1CCCC[C@H]1CCC(=O)O)c1cccc(F)c1	237319478	XQKMFBMIWPVZBQ-BBRMVZONSA-N	321.392	3.565	0	50	DHAA	
CC(C)CCc1cc(NC(=O)Cc2c[nH]c3ccccc23)n(C)n1	240551403	GTLCHMSNFATRIO-UHFFFAOYSA-N	324.428	3.671	0	50	DHAA	
C[C@@H]1CCN(CCSc2ccccc2)C[C@H]1n1ccnc1	247628923	NRJWNEASDKXHSH-NVXWUHKLSA-N	301.459	3.558	0	50	DHAA	
COCc1ccc([C@@H]2CCCN2[C@@H](C)c2nc(C(C)C)no2)o1	248619278	LYYSSYPJWOYOES-JSGCOSHPSA-N	319.405	3.831	0	50	DHAA	
C[C@@H]1C[C@H]1C(=O)N(C)[C@H](c1cccnc1)c1ccc(F)cc1F	252497903	HRSYMBFRVYVCBA-RGYTYGDFSA-N	316.351	3.564	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)CC[C@@H]3CCNC3)n2)s1	261861727	PTZOXUDHPREADE-LLVKDONJSA-N	321.471	3.508	0	50	DHAA	
CCO[C@@H](C)CN(C)C(=O)c1ccc(-c2ccc(F)cc2)cc1	426361855	XOFRRQFZXXKPEV-AWEZNQCLSA-N	315.388	3.990	0	50	DHAA	
CCCC[C@H](c1cccnc1)N(C)C(=O)NCc1ccoc1	426691321	RTRWBTZJXLJMPV-MRXNPFEDSA-N	301.390	3.748	0	50	DHAA	
Cc1ccc(N2CCC(N3CCC(c4cc[nH]n4)CC3)CC2)cc1	670444254	MRKLGNZBRSOEBU-UHFFFAOYSA-N	324.472	3.567	0	50	DHAA	
CC(C)C/C=C(\CN(C)C[C@@H]1CC(=O)N(C)C1)c1ccccc1	670449252	MSCKSIGLTUCFMV-WAKXPGHKSA-N	314.473	3.526	0	50	DHAA	
C[C@@H]1Cc2ccccc2N(C(=O)c2cnc(C(C)(C)C)nc2)C1	808372139	APNBXMSXUMDMLD-CYBMUJFWSA-N	309.413	3.613	0	50	DHAA	
Cc1nc(C)c(NC(=O)N2CCC[C@@H]2c2ccc(O)cc2)s1	930288983	RKTMWFBWSXAQBF-CQSZACIVSA-N	317.414	3.835	0	50	DHAA	
Cc1ccc(F)c(CNCc2ccc3c(c2)nc(C)n3C)c1F	952968640	NEVRKISBNSUVLX-UHFFFAOYSA-N	315.367	3.758	0	50	DHAA	
CCc1ccc(C(=O)N(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)s1	1529188844	DXHGNVUSTBWLOL-NMWPEEMBSA-N	320.502	3.501	0	50	DHAA	
CCCn1nc(C)c(NC(=O)Cc2cn(C)c3ccccc23)c1C	1529189082	FJOLOYLOCNZRTG-UHFFFAOYSA-N	324.428	3.583	0	50	DHAA	
Cc1ncsc1-c1nccn1C[C@@H]1CCCN2CCCC[C@H]12	1857683301	UQSXXBOIEQPJED-LSDHHAIUSA-N	316.474	3.580	0	50	DHAA	
COc1cccc(-c2nccn2[C@@H]2COc3ccccc32)c1OC	1857710175	KKSSOHJCOFZFCM-OAHLLOKOSA-N	322.364	3.549	0	50	DHAA	
COc1ccc(N=c2[nH]c3ccc(C)cc3n3c(C)cnc23)cc1	1875380380	MYMOUKYXBBEHLP-UHFFFAOYSA-N	318.380	3.673	0	50	DHAA	
C[C@@H](Nc1cccc(-c2n[nH]c3c2COCC3)c1)c1ccncc1	2325803630	RJUOAABSLPBZQM-CYBMUJFWSA-N	320.396	3.718	0	50	DHAA	
CCOc1cc2c(cc1OC)[C@@H](c1ccc(CC)cc1)NCC2	34544	OTMQDDADWVCUJS-HXUWFJFHSA-N	311.425	3.891	0	50	DHAA	biogenic
CCC[C@@H](C)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1	74162	MVOBKEOLRXJLMU-LLVKDONJSA-N	319.430	3.512	0	50	DHAA	
COc1ccc([C@H]2CC3(OCCO3)C3(CCCCC3)O2)cc1	77074	LQTPQQCWRGNYFW-MRXNPFEDSA-N	304.386	3.603	0	50	DHAA	
O=C(O)CCn1c(SCc2ccccc2)nc2ccccc21	193447	CJNLUAPDQIJRJN-UHFFFAOYSA-N	312.394	3.803	0	50	DHAA	
Cc1cc(OCC(=O)Nc2ccc(O)cc2)cc(C)c1Cl	367810	WVVYXJMYHPJNIC-UHFFFAOYSA-N	305.761	3.680	0	50	DHAA	
COc1ccc(-c2csc(NC(=O)c3ccc(C)o3)n2)cc1	1054081	GWCDUEKRLFAYKM-UHFFFAOYSA-N	314.366	3.972	0	50	DHAA	
Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccc1	1393165	MXAUMURNNHOUSA-UHFFFAOYSA-N	316.817	3.605	0	50	DHAA	
COc1cc2c(Cl)ncnc2cc1OCc1ccccc1	2527305	LBGIYCBNJBHZSZ-UHFFFAOYSA-N	300.745	3.871	0	50	DHAA	in-vitro
COC(=O)c1cccc(COc2ccc(Br)cc2)c1	2578456	HVJFHVVOXJJHQC-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
O=C(CCCOc1ccccc1)NCc1ccc(Cl)cc1	2987990	IFJMVTVABQCBSG-UHFFFAOYSA-N	303.789	3.815	0	50	DHAA	
COc1ccc(Cc2nc(-c3cccc(C)c3)no2)cc1OC	6743211	JPFJVTNXSUTTQM-UHFFFAOYSA-N	310.353	3.653	0	50	DHAA	
CC[C@H](C)N(Cc1ccsc1)C(=O)c1cccnc1NC	55340899	VGAMUPSNYGNABK-LBPRGKRZSA-N	303.431	3.626	0	50	DHAA	
C[C@H](Cn1ccc2ccccc21)n1ccnc1-c1ccc(CO)o1	71753954	DMNSCTBVIHXNCW-CQSZACIVSA-N	321.380	3.851	0	50	DHAA	
COc1cccc(-n2cc(CN(C)Cc3cccs3)cn2)c1	72124241	ABFDKBQWCIKITF-UHFFFAOYSA-N	313.426	3.574	0	50	DHAA	
CCCc1cc(C(=O)N2CC[C@@H](c3ccccc3Cl)C2)[nH]n1	91818860	VPIOOMMZQJDYKR-GFCCVEGCSA-N	317.820	3.645	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)N1C[C@@H](N(C)C)[C@H](C(C)C)C1	95508054	OUKALXGYNWVDSM-GOEBONIOSA-N	323.868	3.698	0	50	DHAA	
O=C1[C@@H]2[C@@H]3CCCC3=C3CCC[C@H]3[C@H]2C(=O)N1c1ccccc1	103992318	IXKILPKLNITMJR-BRSBDYLESA-N	307.393	3.703	0	50	DHAA	
Cn1c(=O)sc2cc(CNC(C)(C)CC(C)(C)C)ccc21	170619055	CXIXFSWYJVRTJW-UHFFFAOYSA-N	306.475	3.904	0	50	DHAA	
C[C@H]1CCCC[C@H]1OCC(=O)Nc1ccc(N(C)C)c(Cl)c1	170626361	BHBOYBNMDSCDFH-BLLLJJGKSA-N	324.852	3.940	0	50	DHAA	
CCCC[C@H](C)C(=O)Nc1nnn(Cc2cccc(F)c2)c1C	252478881	AWSWPVKSXUUREA-LBPRGKRZSA-N	318.396	3.539	0	50	DHAA	
Cc1noc(C)c1[C@H](C)c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1	299742169	IFEBWEXYHPRTDR-WFBYXXMGSA-N	319.405	3.745	0	50	DHAA	
COc1cnc(NC(=O)N2CCC[C@H]2c2cccs2)s1	331580656	LAFYFHQUPVOWAM-VIFPVBQESA-N	309.416	3.582	0	50	DHAA	
O=C(N[C@H]1CCOc2c1ccc(Cl)c2Cl)c1ccncc1	368908251	YSGGHIQXOPLECW-LBPRGKRZSA-N	323.179	3.642	0	50	DHAA	
Cc1scc(C(=O)N2CC[C@H](C(=O)O)c3ccccc32)c1C	399949404	YSJPULUARJZZQJ-ZDUSSCGKSA-N	315.394	3.584	0	50	DHAA	
CN(Cc1ccc(C(=O)O)s1)CC1(c2ccccc2)CC1	652433321	GQRVMYMTWQULSX-UHFFFAOYSA-N	301.411	3.610	0	50	DHAA	
C[C@H]1COCC[C@@H]1c1noc(C[C@@H]2C[C@H]2Cc2ccccc2)n1	924052039	LPLWDHFUOCQQEB-ORQFMDKSSA-N	312.413	3.631	0	50	DHAA	
CCN(Cc1ccc(-c2ccccn2)cc1)C[C@H]1CCN(C)C1	952973924	YWRLRDQAKOIOQR-SFHVURJKSA-N	309.457	3.522	0	50	DHAA	
C=CC(=O)N[C@@H]1c2ccccc2N(C(=O)OC(C)(C)C)C1(C)C	1336682812	WWMOPGNGEGJGJK-OAHLLOKOSA-N	316.401	3.564	0	50	DHAA	
CN1CCC2(CC1)C[C@@H]2n1ccnc1-c1ccc2cccnc2c1	1857689990	RDQXMBMJWXCKHP-SFHVURJKSA-N	318.424	3.755	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(CCOc3ccc(Cl)cc3)C[C@H]21	2356166730	LOHITCJYVPFOIV-QGTPRVQTSA-N	323.864	3.592	0	50	DHAA	
CCOc1ccccc1NC(=O)COc1cccc(Cl)c1	94104	SARGUVCLMBKGRG-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
Nc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12	257224	LBOTVCGVALXEGK-UHFFFAOYSA-N	309.209	3.734	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1C	317037	YQZIOBPKZFHSML-UHFFFAOYSA-N	324.424	3.921	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2cccc(Br)c2)c1	450525	WVZKZGWJLNLSFX-UHFFFAOYSA-N	306.159	3.715	0	50	DHAA	
Cn1cccc1-c1nc2ccc(NC(=O)c3ccccc3)cc2[nH]1	1279227	SXGBEMHHLDIXBT-UHFFFAOYSA-N	316.364	3.821	0	50	DHAA	
CC(C)N(C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1)C(C)C	1399056	OAPWYZSWPVBJNM-UHFFFAOYSA-N	316.376	3.644	0	50	DHAA	
COc1ccc(CNC(=O)COc2ccc3ccccc3c2)cc1	4577016	XMPMWJTVFIIURR-UHFFFAOYSA-N	321.376	3.544	0	50	DHAA	
CCOC(=O)CSc1nc(CC)nc2c1oc1ccccc12	5575899	UEEMLZRBPVLDDL-UHFFFAOYSA-N	316.382	3.594	0	50	DHAA	
Nc1nc2c(s1)[C@H](c1c(Cl)cccc1Cl)CC(=O)N2	32092989	LSKMROFRPHRCMJ-YFKPBYRVSA-N	314.197	3.506	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(C)cc2-c2cncnc2)c1	32553325	QOEGWIRISHHHCJ-UHFFFAOYSA-N	319.364	3.713	0	50	DHAA	
Cc1cccc(NC(=O)c2cccc(Oc3ncccn3)c2)c1	85534091	JFUMGXRVBYUUNK-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
Cc1ccsc1CCn1cc(-c2ccc(Cl)nc2)nn1	91820199	HILDDZDNUTWULD-UHFFFAOYSA-N	304.806	3.606	0	50	DHAA	
Cc1ccc(C[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]2C)cc1	100539022	VTAWQGRYTHWZEP-AEFFLSMTSA-N	321.420	3.980	0	50	DHAA	
C[C@]12C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]1[C@H]1C=C[C@H]2C1	100603604	KEFKVEFAVWWNIX-DOGQCFSMSA-N	322.191	3.695	0	50	DHAA	
COc1ccc(C)cc1NCc1csc([C@@H]2CCCO2)n1	134790430	LICCVPUFRAHHGL-HNNXBMFYSA-N	304.415	3.924	0	50	DHAA	
FC(F)(F)C(Oc1cc(Br)ccn1)C(F)(F)F	169725476	XZNAFRCPKSMJHR-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
O=C1CCCC[C@@H]1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	221996892	NCPNQOCOYGBEAD-ASNMPOLFSA-N	310.821	3.619	0	50	DHAA	
CCC(CC)(CN)C(=O)N[C@@H](C)c1cccc(Cl)c1Cl	236695564	IRBDOTHNVCBXSV-JTQLQIEISA-N	317.260	3.936	0	50	DHAA	
Cc1c(COc2ccccc2)cccc1NC(=O)C1CCNCC1	237607467	GIOACSGDRGJKLX-UHFFFAOYSA-N	324.424	3.512	0	50	DHAA	
CNc1nc(CN2CCCC[C@@H]2CCc2ccccn2)cs1	244898967	ZESDRMQACXJHBY-MRXNPFEDSA-N	316.474	3.567	0	50	DHAA	
C[C@@H]1CC(C)(C)CC[C@H]1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2C	246882100	CUIBYXPUUWNZBE-AKBNIOSXSA-N	321.509	3.516	0	50	DHAA	
O[C@H]1C[C@@H]([C@@H](Nc2ncnc3sccc23)c2cccs2)C1	252571282	XREQOLVXSHCSQF-GBIKHYSHSA-N	317.439	3.677	0	50	DHAA	
CC(C)c1ccc(C(=O)N[C@@H]2CCOc3ccc(F)cc32)cn1	332340182	LOIDOGFZINREIC-MRXNPFEDSA-N	314.360	3.598	0	50	DHAA	
Cc1c(C(=O)N2CC[C@@H](Oc3ccccc3)C2)[nH]c2ccccc12	426674336	SFKAXWXXJLLCGR-MRXNPFEDSA-N	320.392	3.770	0	50	DHAA	
c1ccc([C@H]2CCC[C@H]2Nc2nccc(-c3cnccn3)n2)cc1	649275310	JYMGUFIUBOFJBM-HZPDHXFCSA-N	317.396	3.682	0	50	DHAA	
Oc1cc(F)c(-c2ccc(N3CCOCC3)cc2)cc1Cl	1245669385	FSCVUAFTICQZBY-UHFFFAOYSA-N	307.752	3.688	0	50	DHAA	
Cc1ccc(CN2CCC[C@@H]2c2ccc(CN(C)C)cc2)nc1	1506416941	NHPRGJKFUPZFCT-HXUWFJFHSA-N	309.457	3.789	0	50	DHAA	
O=C(Nc1ccc2ccccc2c1)N1CCC[C@]2(CCC[C@H]2O)C1	1704303105	JBWKWWUQHIVBFT-UYAOXDASSA-N	324.424	3.999	0	50	DHAA	
CC[C@]12C[C@@H]1CN(C(=O)c1ccc(N3CCCC3)c(Cl)c1)C2	1772806700	IWCJOTDVERQUSZ-RDTXWAMCSA-N	318.848	3.812	0	50	DHAA	
CSCc1ccc(C(=O)N2CCCC[C@H]2C2CCOCC2)o1	2325810272	GPPDCHSZHPCFPD-HNNXBMFYSA-N	323.458	3.564	0	50	DHAA	
FC(F)(F)c1ccc(CNCc2ccc3c(c2)OCO3)cc1	200722	FRJGAEVYNJXFHC-UHFFFAOYSA-N	309.287	3.724	0	50	DHAA	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O	238267	AVQRPYDXZAOFPB-VHSXEESVSA-N	316.184	3.823	0	50	DHAA	
COc1ccc(/C=C/C(=O)N2CC[C@H](c3ccccc3)C2)cc1	315075	ZOKRPMPFGBMSDA-PEKVBPLLSA-N	307.393	3.725	0	50	DHAA	
O=C(Nc1cccc2cccnc12)c1ccc(Br)o1	362893	OCGRRRFNXDLIMB-UHFFFAOYSA-N	317.142	3.843	0	50	DHAA	
O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)C(=O)OC2	611324	BOHGLHXWGCAWPO-UHFFFAOYSA-N	317.344	3.691	0	50	DHAA	
O=C(Nc1cnn(Cc2ccc(F)cc2)c1)Oc1ccccc1	2762829	DZBKGNORZRGDNW-UHFFFAOYSA-N	311.316	3.681	0	50	DHAA	
C/C=C/c1ccc(OCCOCCN[C@@H](C)CC)c(OC)c1	2825486	WESQFUKAPRTHFY-ZKKXHLJNSA-N	307.434	3.512	0	50	DHAA	
O=C1c2ccc(F)cc2C(=O)N1c1cc(Cl)ccc1Cl	3188549	SCLIKASEZAKFAG-UHFFFAOYSA-N	310.111	3.933	0	50	DHAA	
Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CCCO4)cc3)oc2c1	4512079	JJEZQEYRIFPYCG-MRXNPFEDSA-N	322.364	3.921	0	50	DHAA	
CCc1nc(NCc2cccnc2)c2oc3ccccc3c2n1	5147838	NIQJSSIGTWPHCX-UHFFFAOYSA-N	304.353	3.946	0	50	DHAA	
Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NC2CCC2)c1	12458914	RVLXQMQEVPKBNZ-MRXNPFEDSA-N	303.356	3.670	0	50	DHAA	
CCOc1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1OCC	15017062	MQPWLQURVITNPS-OAHLLOKOSA-N	311.381	3.762	0	50	DHAA	
CCCC[C@@H](CC)C(=O)N1CCN(c2ccccc2C)CC1	16603106	YUCKGJUAQQRYRR-QGZVFWFLSA-N	302.462	3.860	0	50	DHAA	
CC1(C)Cc2nc3sc4c(=S)[nH]cnc4c3cc2CO1	18106601	YFLXQGIUALVEOX-UHFFFAOYSA-N	303.412	3.753	0	50	DHAA	
C[C@H]1C[C@H](C)CN(CCCNC(=O)Nc2ccc(Cl)cc2)C1	72117754	AVSXQKVXXSQBMQ-KBPBESRZSA-N	323.868	3.830	0	50	DHAA	
CCn1cc(CN2CCC[C@@H](COc3cccc(C)c3)C2)cn1	72148493	RXVPQOSPRULWNT-QGZVFWFLSA-N	313.445	3.502	0	50	DHAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2nc3ccccc3[nH]2)C1	110567700	HHHRWAHLTOYODF-YHUYYLMFSA-N	323.440	3.705	0	50	DHAA	
O=C(Nc1ccc(-c2ccccc2)nn1)N1CC[C@H]2CCCC[C@H]21	120296226	IEGRUHAMMRJTGY-NVXWUHKLSA-N	322.412	3.940	0	50	DHAA	
O=C[C@@H](Br)c1cc2cc(Br)ccc2o1	168650109	PZNZUUKKHPZBPF-MRVPVSSYSA-N	317.964	3.830	0	50	DHAA	
CN(C(=O)CC1=CCCCC1)c1ncccc1Br	183431375	WVJFBNXAIYNBLR-UHFFFAOYSA-N	309.207	3.697	0	50	DHAA	
COc1ccc2nc(CN3CC[C@@H](OCC(C)C)C3)sc2c1	187164002	IGPCRUNEZNQUFD-CQSZACIVSA-N	320.458	3.552	0	50	DHAA	
COc1cccc([C@@H]2CCN2Cc2c(C)nc3ccccn23)c1	215439381	ZDSIWYWUEXNWBI-KRWDZBQOSA-N	307.397	3.598	0	50	DHAA	
COC(=O)c1cccc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1	575441360	GTWHCGPVRHUVPF-HNNXBMFYSA-N	319.401	3.588	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@@H]3CCCCCN3C)ccc21	823582566	IQRSHOZLORRFDM-SFHVURJKSA-N	313.445	3.783	0	50	DHAA	
C[C@H](CC(=O)N1CCC[C@](O)(c2ccc(Cl)cc2)C1)C1CC1	846351993	FMJJWAIOWABKLQ-FZKQIMNGSA-N	321.848	3.586	0	50	DHAA	
Cc1ncc([C@H](C)NC(=O)C(C)(C)c2ccc(F)cc2F)s1	881247727	UPABPXREABFZKX-VIFPVBQESA-N	324.396	3.885	0	50	DHAA	
Cc1cccc(CN(Cc2c(C)n[nH]c2C)C[C@H]2CCCO2)c1	952978413	XYUGPORECVATKA-GOSISDBHSA-N	313.445	3.516	0	50	DHAA	
COc1cccc(F)c1C(=O)Nc1c(C)cnn1C1CCCC1	1529099572	BXHYMCPSAJORNW-UHFFFAOYSA-N	317.364	3.707	0	50	DHAA	
Cc1sc2ncnc(-c3ccc4c(c3)CN(C)C4=O)c2c1C	1857723922	CLXPWJJCSFMBOZ-UHFFFAOYSA-N	309.394	3.561	0	50	DHAA	
Cc1nc2ccccc2cc1CNCc1ccnn1C1CCC1	2325802692	UYWCUQQFWLKRBK-UHFFFAOYSA-N	306.413	3.755	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccnc2)cc1	183531	WDLCZNMICHPINJ-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
CCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl	454991	FUQSABPHUNPNAT-UHFFFAOYSA-N	301.733	3.892	0	50	DHAA	
O=C(NCCOc1ccc(F)cc1)c1cccc2ccccc12	2326486	YAWZTCHTJARXEU-UHFFFAOYSA-N	309.340	3.788	0	50	DHAA	
CC1(C)N(C(=O)Nc2ccccc2)N1C(=O)Nc1ccccc1	4955534	UCVXMMSXTKZVMB-UHFFFAOYSA-N	310.357	3.719	0	50	DHAA	
Nc1scc(-c2ccccc2)c1C(=O)NCc1ccccc1	5942111	FBWJVQLXYDKYGK-UHFFFAOYSA-N	308.406	3.927	0	50	DHAA	
Cc1ncc(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)cn1	19789248	JUAQARKBGUTDTE-UHFFFAOYSA-N	315.380	3.940	0	50	DHAA	
CC[C@H](C)N(Cc1ccsc1)C(=O)c1ccc(CO)cc1	55255438	PLJCUFMTYBVOAZ-ZDUSSCGKSA-N	303.427	3.681	0	50	DHAA	
CC[C@H](c1ccc(OC)cc1)N(CC)C(=O)c1c(C)n[nH]c1C	55341171	QKBSLLKVBSXDDF-MRXNPFEDSA-N	315.417	3.649	0	50	DHAA	
CCc1noc(CC)c1Cc1nc(-c2ccc(F)c(C)c2)no1	129127852	MPXGEKOJXHBSPG-UHFFFAOYSA-N	315.348	3.888	0	50	DHAA	
O=C(Nc1cccc2[nH]ccc12)c1n[nH]c2ccc(Cl)cc12	170617947	IHOOJWHKMBJTRS-UHFFFAOYSA-N	310.744	3.950	0	50	DHAA	
COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2C(C)=O)c1	170619962	NPCAMRCFYTUOCG-IBGZPJMESA-N	308.381	3.701	0	50	DHAA	
Cc1nc(Cl)sc1C(=O)N[C@@H](C(C)(C)C)C(F)(F)F	170651909	PSJUGOBOJZELHP-QMMMGPOBSA-N	314.760	3.812	0	50	DHAA	
Cc1cncc(C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c1	173261298	ZCIAMFSYJXZDOB-UHFFFAOYSA-N	311.385	3.627	0	50	DHAA	
C[C@H](NC(=O)NC1CCN(C2CCCC2)CC1)c1cccs1	175538827	PVOSJRDLFXKUAS-ZDUSSCGKSA-N	321.490	3.515	0	50	DHAA	
Cc1nc(-c2ccc(NC(=O)c3ccoc3C)cc2Cl)n[nH]1	182688772	YGCJZFFWZOKWET-UHFFFAOYSA-N	316.748	3.587	0	50	DHAA	
CCc1nn(C)c(Cl)c1CN1CC[C@@H]1c1cccc(OC)c1	216451312	CQBXNULUQHYHRS-MRXNPFEDSA-N	319.836	3.592	0	50	DHAA	
Cc1nccc([C@H](C)NCCc2c[nH]c3cc(Cl)ccc23)n1	225632778	WEAURNHMRPWMQU-NSHDSACASA-N	314.820	3.813	0	50	DHAA	
CCCOc1ccc(NC(=O)[C@H](N)c2ccccc2)cc1Cl	236852524	PZWALHDADPQQKT-MRXNPFEDSA-N	318.804	3.767	0	50	DHAA	
Cc1nc(C[C@@H]2CC(=O)N(c3ccccc3)C2)cc(C(C)C)n1	243901802	BECPAAFCANIEQA-OAHLLOKOSA-N	309.413	3.504	0	50	DHAA	
Cc1ccc([C@@H]2OCCC[C@H]2CNC(=O)c2cncc(C)c2)cc1	266320329	GNRXTCONWPTTQQ-HKUYNNGSSA-N	324.424	3.596	0	50	DHAA	
Cc1nsc(NC(=O)C(C)(C)c2cccc(Cl)c2F)n1	275099389	JNYIDXKIPARAKZ-UHFFFAOYSA-N	313.785	3.555	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)NC[C@H]1CCC(F)(F)C1	280449929	CRAGIEBQELAEID-NSHDSACASA-N	321.289	3.800	0	50	DHAA	
O=C(c1cnc(-c2ccccc2)nc1)N1CC2(CCC2)[C@H]1C1CC1	365752333	UAGBORHKHZLALR-QGZVFWFLSA-N	319.408	3.548	0	50	DHAA	
Cc1ccc(C2CC2)c(C(=O)N2CCO[C@@H](c3ccco3)C2)c1	424721873	WNAXHPWTTUOWTH-GOSISDBHSA-N	311.381	3.679	0	50	DHAA	
CN(C[C@@H]1Cc2ccccc2O1)C(=O)NCCC1=CCCCC1	426711946	AFKAYJNMHSUPHA-KRWDZBQOSA-N	314.429	3.522	0	50	DHAA	
CCOc1ccccc1-c1nnc(S[C@H]2COC(C)(C)C2)o1	657235078	FCMUZQDHFJNJDY-LLVKDONJSA-N	320.414	3.795	0	50	DHAA	
O=C(CCC(F)(F)F)Nc1ccccc1OC[C@H]1CCCO1	828075324	JNRWWNKXBREWQD-LLVKDONJSA-N	317.307	3.525	0	50	DHAA	
Cc1cccc(CN(CCc2cccc(C)n2)C[C@H]2CCCO2)c1	1529098854	MQVAMHVRJSEZND-OAQYLSRUSA-N	324.468	3.922	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2ccncc2)C[C@@H](c2ccccc2)O1	1529191718	DBDNCLGQQMCPDH-ZWKOTPCHSA-N	324.424	3.710	0	50	DHAA	
COc1cccc(NC(=O)CSc2nc3ccccc3o2)c1	51075	YNOVCYAIYYGEFW-UHFFFAOYSA-N	314.366	3.567	0	50	DHAA	
CCc1cc(C(=O)Cc2c(F)cccc2Cl)c(O)cc1O	308143	ABRJZQHFNYHBRC-UHFFFAOYSA-N	308.736	3.878	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)c2c(F)cccc2Cl)c1	372501	BFHPXDAMHIQHAA-JTQLQIEISA-N	307.752	3.979	0	50	DHAA	
O=C(c1ccccc1)[C@@](O)(Cc1ccccc1)c1ccccc1	1727270	YOJAHTBCSGPSOR-OAQYLSRUSA-N	302.373	4.000	0	50	DHAA	
Cc1cccc(C(=O)Nc2cnn(Cc3ccccc3C)c2)c1	2767524	BLSJDELBHQFGJK-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
CCCOc1ccc(-c2nonc2NC(=O)CC(C)C)cc1	6697879	CNKJIABNBVHISY-UHFFFAOYSA-N	303.362	3.510	0	50	DHAA	
O=C(NCCCc1ccccc1)c1cc(F)c(F)cc1Cl	13325919	WNOFNBBKMWADPF-UHFFFAOYSA-N	309.743	3.981	0	50	DHAA	
FC(F)Oc1cc(Br)ccc1Br	15444655	RWPUJYIGUYKGBB-UHFFFAOYSA-N	301.912	3.813	0	50	DHAA	
Cc1cccc(OC[C@@H](O)Cn2c(C3CC3)nc3ccccc32)c1	16903743	BXTPOAHNTWKGKA-INIZCTEOSA-N	322.408	3.662	0	50	DHAA	
OC[C@@]1(Cc2cccc(Cl)c2)CCCN(c2nccs2)C1	67724915	JWAQPCKCJCBDMU-MRXNPFEDSA-N	322.861	3.618	0	50	DHAA	
Cc1ccc(-c2ccnc(N[C@H](C)Cc3ccncc3)n2)c(C)n1	71764561	OWIOQMPPLHEJCI-CQSZACIVSA-N	319.412	3.594	0	50	DHAA	
CCCCSc1nc(N)cc(N[C@@H](C)c2ncccc2C)n1	95496473	PBGFXRAZTPHGLR-LBPRGKRZSA-N	317.462	3.828	0	50	DHAA	
COc1cc(CN2CC[C@H]2c2ccc(F)cc2)cc2c1OCO2	97370562	ORDJKGVYWKIQQQ-HNNXBMFYSA-N	315.344	3.510	0	50	DHAA	
S=C(/C=C(\c1ccccc1)N1CCOCC1)Nc1ccccc1	102416559	LGHRVUMKIJGMAV-OBGWFSINSA-N	324.449	3.799	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC[C@@H]1c1ccc(F)cc1	110046169	CXDMOYLKNQQYJW-BDJLRTHQSA-N	315.392	3.633	0	50	DHAA	
CCc1oc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)cc1C	153380602	MYONEBKPJAYJSH-UHFFFAOYSA-N	312.369	3.678	0	50	DHAA	
CCN(C(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1)C(C)C	162808886	ULPTZVMDONTIFH-UHFFFAOYSA-N	320.277	3.653	0	50	DHAA	
CCc1nccn1[C@H]1CCCN(C(=O)CCC2CCCC2)C1	169980665	ROCZISLGMANVEI-INIZCTEOSA-N	303.450	3.579	0	50	DHAA	
CC[C@@H](C)n1ncc(C(=O)Nc2ccc3c[nH]nc3c2)c1C1CC1	179463302	VJBYEZILCWAKKS-LLVKDONJSA-N	323.400	3.860	0	50	DHAA	
Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21	208597111	GVTWZSZUQHZRHG-UHFFFAOYSA-N	306.081	3.686	0	50	DHAA	
C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2C	246882117	CUIBYXPUUWNZBE-MKXAEBJUSA-N	321.509	3.516	0	50	DHAA	
CCCc1cc(O)nc(/C(=C/c2ccnn2C(C)C)CC)n1	279983564	FWIZWHDRSKDYDH-JLHYYAGUSA-N	300.406	3.863	0	50	DHAA	
CO[C@]1(C)CCCN(c2cncc(-c3cccs3)n2)CC1	293113740	QKMVQSXPBPNPFN-MRXNPFEDSA-N	303.431	3.601	0	50	DHAA	
CC1(C)CC[C@H](N2CCC(C(=O)NCc3ccccc3)CC2)C1	347318523	WXWGPXYBDJFGQD-SFHVURJKSA-N	314.473	3.594	0	50	DHAA	
C[C@@H](NCc1nncn1-c1ccccc1)[C@@H]1C[C@H]1c1cccs1	417332335	XCUCJDPZSMCLOL-VNQPRFMTSA-N	324.453	3.611	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)N[C@@H]1CCCC(F)(F)C1	488952374	WLBQMEAJCDJWPM-GFCCVEGCSA-N	321.289	3.942	0	50	DHAA	
CCN(Cc1cccs1)C(=O)[C@H](O)[C@H](C)c1ccc(C)cc1	491481660	ZOHUUIBNLYFEEM-RHSMWYFYSA-N	317.454	3.570	0	50	DHAA	
Cc1ccc(C(=O)N[C@@H](c2cccnc2)C(C)C)n1C(F)F	534643453	QTGOWUJIUHVNIV-CQSZACIVSA-N	307.344	3.714	0	50	DHAA	
COc1ccc(F)cc1-c1ccc([C@@H]2OCCN[C@H]2C)cc1	629693419	GYZQQTSVYUTXHS-KPZWWZAWSA-N	301.361	3.551	0	50	DHAA	
Cc1ccccc1Cn1nc(-c2ccco2)nc1[C@@]1(C)CCCO1	825236161	BQBOMUOXHPEPFX-LJQANCHMSA-N	323.396	3.920	0	50	DHAA	
CCN1CCC[C@@H](n2ccnc2-c2ccnc3ccccc23)C1	1857701447	VIATYBXZUPSGDB-OAHLLOKOSA-N	306.413	3.755	0	50	DHAA	
COc1ccc(-c2c(NC(=O)C[C@H]3C=CCC3)n[nH]c2C)cc1	1875243351	CSGDLRKYKPOBCY-ZDUSSCGKSA-N	311.385	3.689	0	50	DHAA	
O=C(NC[C@@H]1CC[C@H]1c1ccccc1)c1cc2c([nH]1)CCCC2	2325822541	AVNDZNQXHCYTFO-IRXDYDNUSA-N	308.425	3.817	0	50	DHAA	
Cc1cncc(C(=O)Nc2cc(O[C@H](C)C3CCC3)ccn2)c1	2325872191	LPUIMQLBDRUGNY-CYBMUJFWSA-N	311.385	3.605	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1	173196	DSBBDZVNEARMFI-UHFFFAOYSA-N	306.159	3.783	0	50	DHAA	
O=C(Cc1ccc(F)cc1)Nc1cccc(Br)c1	439262	UQRANKJVBPQHKR-UHFFFAOYSA-N	308.150	3.769	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1Cl	610308	QTWUBTLIJSILDX-UHFFFAOYSA-N	324.167	3.736	0	50	DHAA	
CCC(=O)Nc1cc(C(=O)OCc2cccc(F)c2)ccc1C	1074702	JYZIOKJXDSJOHI-UHFFFAOYSA-N	315.344	3.840	0	50	DHAA	
FC(F)(F)Oc1ccc(NCc2nnsc2Cl)cc1	1396629	UPHVKIBJAKXIFW-UHFFFAOYSA-N	309.700	3.702	0	50	DHAA	
O=C(Cc1c(F)cccc1Cl)Nc1nc2c(s1)CCCC2	2865267	FOOASNWUXPWZOP-UHFFFAOYSA-N	324.808	3.996	0	50	DHAA	
Cc1cc(C)c(C(=O)Nc2sc(C)c(C)c2C(N)=O)c(C)c1	6698916	CONSARFBKSELNR-UHFFFAOYSA-N	316.426	3.641	0	50	DHAA	
CCN(CC)c1ncccc1CNCc1ccc(Cl)s1	12751461	NXWQKILJBCFNKC-UHFFFAOYSA-N	309.866	3.933	0	50	DHAA	
CC(C)Cc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1	16285699	ZQCBSLHJURCUNB-GASCZTMLSA-N	309.475	3.552	0	50	DHAA	
Cc1ccccc1[C@H]1CC(=O)c2cnc(N3CCCCC3)nc2C1	20101981	XXFKBCNWJXGIRK-OAHLLOKOSA-N	321.424	3.688	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	22065401	WWYNJERNGUHSAO-ZJKGHYPUSA-N	312.453	3.883	0	50	DHAA	in-man
Cc1cc(NC[C@H]2CCCO2)n2nc(-c3ccccc3)c(C)c2n1	40216658	LEWMNLISQSDLGH-MRXNPFEDSA-N	322.412	3.604	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CCC[C@@H]1c1ccccn1	56276305	KDYKFABTYQUWNM-QGZVFWFLSA-N	319.364	3.714	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CC(c4cccnc4)C3)oc2c1	91690857	UCKZEOXAECXEED-UHFFFAOYSA-N	306.365	3.684	0	50	DHAA	
Oc1cc2cc(Br)c(O)cc2cc1Br	118736432	FNFVYIDRZOOMQC-UHFFFAOYSA-N	317.964	3.776	0	50	DHAA	
CC(C)=CCNC(=O)/C=C/c1cc(Br)cs1	170611361	YBNXBNXPBULBQE-ONEGZZNKSA-N	300.221	3.606	0	50	DHAA	
COc1ccc(CNc2ncnc3cc(F)c(F)cc23)cc1	170632559	JOSITHPFNXZLMO-UHFFFAOYSA-N	301.296	3.529	0	50	DHAA	
COc1cccc([C@H]2CCN2Cc2c(C)nc3ccccn23)c1	215439333	ZDSIWYWUEXNWBI-QGZVFWFLSA-N	307.397	3.598	0	50	DHAA	
CC(=O)N1c2ccc(F)cc2[C@@H]2OCC[C@@H]2[C@H]1c1ccco1	239073260	GUESWBIUECWPCJ-OAUYIBNBSA-N	301.317	3.604	0	50	DHAA	
O=C(CSCc1cccs1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	240333245	FCLAPKWPJYMOOI-AKSVOJBYSA-N	321.511	3.922	0	50	DHAA	
Cn1c(C(=O)O[C@@H]2[C@@H]3CCCO[C@H]3C2(C)C)cc2ccccc21	242302303	YRFVRSDQNMWAOS-KBRIMQKVSA-N	313.397	3.539	0	50	DHAA	
CCn1ccnc1CN(Cc1ccccc1OC)C1CCCC1	244724598	MXBMIRSGLYYOBP-UHFFFAOYSA-N	313.445	3.856	0	50	DHAA	
CSc1cccc(NC(=O)N[C@@H]2CCO[C@H](C3CC3)C2)c1C	274243519	XPHRWJXIYPZTDU-HIFRSBDPSA-N	320.458	3.796	0	50	DHAA	
C[C@H]1CCCN(C(=O)c2ccnc3c2ncn3C)c2ccccc21	288038834	MGPYPEGVEFGYLS-ZDUSSCGKSA-N	320.396	3.512	0	50	DHAA	
Cc1ccc(F)c(CN(C)C(=O)c2cccc3cccnc23)c1	347327936	YERMHPXFANGKNR-UHFFFAOYSA-N	308.356	3.955	0	50	DHAA	
CCn1nncc1CN[C@H]1CCC[C@@H](c2cccc(Cl)c2)C1	418108704	BMUFBVUBOPZGTQ-ZBFHGGJFSA-N	318.852	3.767	0	50	DHAA	
Cc1ccc2nc(CCCN[C@@H]3CCCSC3)[nH]c2c1C	534642190	UZHCVECMBKXEKK-CQSZACIVSA-N	303.475	3.598	0	50	DHAA	
Cc1ccc(-c2cncc([C@@H]3OCC[C@H]3N)c2)cc1C(F)(F)F	665221642	KFNKIMNYPNUJBR-CVEARBPZSA-N	322.330	3.865	0	50	DHAA	
Cc1ccc([C@@H](O)c2cncc(-c3cccc(C(=O)O)c3)c2)cc1	844206127	WMXKPMQJBKQHIY-LJQANCHMSA-N	319.360	3.837	0	50	DHAA	
COc1cc(-c2noc([C@@H](O)C3CCCCCCC3)n2)sn1	904100259	PJVIHLAOQZTJMJ-ZDUSSCGKSA-N	323.418	3.596	0	50	DHAA	
CC[C@@H](NCc1ccc(CCN)cc1)c1nc(C)c(C)s1	952979169	RFWYKPQTZSOPOD-MRXNPFEDSA-N	303.475	3.502	0	50	DHAA	
Cc1nc(-c2cc(C(=O)N3CC(C(C)(C)C)C3)co2)cs1	1615002539	DALARCSTDQVDSC-UHFFFAOYSA-N	304.415	3.830	0	50	DHAA	
Cc1nc(NC(=O)c2ccnc(O)c2)cc(-c2ccccc2)c1C	1857734440	JOHNKPHRHQGGKA-UHFFFAOYSA-N	319.364	3.718	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)Nc2c(Cl)ccc3c2OCO3)CC1(C)C	2325794853	UGYMKDPDNDZFJV-AWEZNQCLSA-N	324.808	3.967	0	50	DHAA	
COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1N	274708	PHQQPPJGYGEOMD-UHFFFAOYSA-N	311.168	3.837	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1ccc2ccccc2c1	455197	GYXYDHLVYXHNPR-UHFFFAOYSA-N	305.333	3.879	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)c2c(C)[nH]c3ccccc23)n1	529090	PPQDOMBVEPWLSH-UHFFFAOYSA-N	311.410	3.858	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)cc1OC	621295	HPZCHRJTMFAJIE-UHFFFAOYSA-N	314.341	3.550	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)C[C@H](C)c1ccccc1	860209	GOXHJCVAJAVXJX-AWEZNQCLSA-N	311.381	3.996	0	50	DHAA	
CCN(CC)CCN(C)C(=O)C(c1ccccc1)c1ccccc1	1726487	WQPLHXSSUBPMGT-UHFFFAOYSA-N	324.468	3.619	0	50	DHAA	
C[C@H]1CCCN(CCCOc2ccccc2Br)C1	2825304	MSTANEPWKCZWDO-ZDUSSCGKSA-N	312.251	3.950	0	50	DHAA	
CCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2ccccc21	4385754	KZTCSJDIKVRUCF-UHFFFAOYSA-N	312.369	3.749	0	50	DHAA	
COc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1OC	4841712	ARHVLNQGECPFND-UHFFFAOYSA-N	323.295	3.558	0	50	DHAA	
Cc1cc(O[C@H](C)C(=O)Nc2ncccc2C)ccc1Cl	4865942	AJCWTUNLKROTSU-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
CCc1ccc(NC(=O)[C@@H]2CC(c3ccc(F)cc3)=NO2)cc1	5029681	GPIPYUSXHFATRP-KRWDZBQOSA-N	312.344	3.520	0	50	DHAA	
COc1ccccc1N(C(=O)c1ccccc1O)[C@H](C)C1CC1	5257136	CVFINGUXDHOYNZ-CYBMUJFWSA-N	311.381	3.846	0	50	DHAA	
C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1nccs1	8391721	QYTFIZNOABWVOM-QMMMGPOBSA-N	321.452	3.872	0	50	DHAA	
C[C@H]1CN(Cc2c[nH]nc2-c2ccccc2)Cc2ccccc2O1	12150841	XPHCVXHGHXONMZ-HNNXBMFYSA-N	319.408	3.860	0	50	DHAA	
Cc1cccc(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)c1	12191774	GJDZCAMYRFSXQG-SFHVURJKSA-N	312.388	3.851	0	50	DHAA	
O=C(N[C@@H]1CCCc2nc(-c3ccccc3)ncc21)c1ccoc1	12429230	HVIHKPOKWYVDTD-QGZVFWFLSA-N	319.364	3.544	0	50	DHAA	
O=C(CC1CC1)N1CCC[C@H](CCc2c(F)cccc2F)C1	12709644	JLTHSIBSEPVYEK-CQSZACIVSA-N	307.384	3.936	0	50	DHAA	
Cc1[nH]c([C@@H]2CC(=O)N(C(C)C)C2)nc1-c1cccc(Cl)c1	23251311	XPIVHZGUGQNCIJ-CYBMUJFWSA-N	317.820	3.763	0	50	DHAA	
O=C(NCCC1=CCCCC1)c1ccc(Cn2ccnc2)cc1	32931353	LSXGYJLERMGYDC-UHFFFAOYSA-N	309.413	3.552	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)c1cc(F)ccc1OC	55199861	PNRRJTSJZGRJFZ-UHFFFAOYSA-N	305.349	3.870	0	50	DHAA	
CCN(Cc1ncccc1C(=O)O)Cc1c(F)cccc1Cl	65373722	ZDEJEOJOAPZSIB-UHFFFAOYSA-N	322.767	3.594	0	50	DHAA	
CCNc1nc(C)c(C(=O)N(C)[C@@H](C)c2cccs2)s1	67893982	GZBIGGJNBWRTDX-JTQLQIEISA-N	309.460	3.778	0	50	DHAA	
Cc1ccc(C)c(C(=O)N2CCO[C@H](CCCC(C)C)C2)c1	71760701	UAOIJNKLKWLGHE-QGZVFWFLSA-N	303.446	3.971	0	50	DHAA	
CCSc1ccccc1NC(=O)N(CC)CCn1cccn1	96142216	KHYRAROJBPDILV-UHFFFAOYSA-N	318.446	3.549	0	50	DHAA	
CC(=O)Nc1ccc(-c2nc([C@@H]3CCCN3)sc2C)cc1	170614799	VVDBSNGDOXFJNZ-AWEZNQCLSA-N	301.415	3.501	0	50	DHAA	
CC(=O)c1cc(CN2CC[C@H](c3cccc(Cl)c3)C2)n(C)c1	215977887	SKLUWNWTIBNWIM-HNNXBMFYSA-N	316.832	3.871	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1cc2sccc2[nH]1	222905325	NPXZDOSMCVHKKF-ZDUSSCGKSA-N	315.398	3.812	0	50	DHAA	
CC(C)c1nnc(CN2[C@H](C)CO[C@@H](c3ccccc3)[C@H]2C)o1	246186521	RDLASEBARFDUEJ-CKEIUWERSA-N	315.417	3.544	0	50	DHAA	
C=Cc1ccc(C(=O)N(CC(F)(F)F)[C@@H]2CCCOC2)cc1	253416499	HCQPYCUHZREXNQ-CQSZACIVSA-N	313.319	3.513	0	50	DHAA	
FC1(F)CCC(c2nc(Cn3cnc4ccccc43)no2)CC1	278281265	WFRCATWNZKGDPR-UHFFFAOYSA-N	318.327	3.761	0	50	DHAA	
CC(C)n1ncnc1CNC(C)(c1ccccc1)c1ccccc1	279818600	YLYVEUFWNLSIFX-UHFFFAOYSA-N	320.440	3.912	0	50	DHAA	
Cc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1	299016824	WCPPKDWSHFOLOB-KRWDZBQOSA-N	314.816	3.950	0	50	DHAA	
Cc1nc([C@@H]2CCCCN2C(=O)C[C@H](C)C2CCCCC2)n[nH]1	328753087	SCKNPFJRMOTORU-BBRMVZONSA-N	318.465	3.773	0	50	DHAA	
COC1(CC(=O)N2C[C@H]3CC[C@@H](C3)[C@@H]2c2ccccc2)CCC1	374708075	VKWGYHCXAFKJMB-IEZWGBDMSA-N	313.441	3.945	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)NCC2CCCCCCC2)cc1	917819992	LYDSDPOSKMEFER-UHFFFAOYSA-N	314.429	3.901	0	50	DHAA	
Cc1cc(CN[C@@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)oc1C	952991196	ZVPOOSJZPKCWKQ-MOKBAEHCSA-N	303.446	3.706	0	50	DHAA	
C[C@H](O)CC(C)(C)CN[C@@H](C)c1ccc(Cl)nc1Cl	1775998059	RHTXGFXBHFQERI-UWVGGRQHSA-N	305.249	3.836	0	50	DHAA	
CCN1CCC[C@H]1Cn1ccnc1-c1cccc2ncccc12	1857693868	QHGDIGOCGPXZAL-HNNXBMFYSA-N	306.413	3.583	0	50	DHAA	
Cc1cc(C)n(-c2cccc(-c3nccn3C3CCOCC3)c2)n1	1857730103	JQCXCGCAQMFMBI-UHFFFAOYSA-N	322.412	3.704	0	50	DHAA	
Cc1n[nH]cc1C(=O)Oc1ccc(C2SCCCS2)cc1	2325726757	AWSHZNZFZNVBTE-UHFFFAOYSA-N	320.439	3.806	0	50	DHAA	
Cc1ccccc1-c1nnc(SCC(=O)c2ccccc2)n1C	422796	YRSPVZFALDWRIS-UHFFFAOYSA-N	323.421	3.766	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2F)cc1OCC	434346	HIQPJNFVOLURCD-UHFFFAOYSA-N	303.333	3.875	0	50	DHAA	
Cc1ccccc1C(=O)Nc1nnc(CCc2ccccc2)s1	440249	GCUSSYKLNAWJIJ-UHFFFAOYSA-N	323.421	3.884	0	50	DHAA	
COc1ccc(C)cc1NC(=O)NCCc1ccc(F)cc1	609294	DDQAUMBWWPNAOQ-UHFFFAOYSA-N	302.349	3.507	0	50	DHAA	
COc1ccc(NC(=O)c2ccccc2NC(=O)C(C)C)cc1	619182	ZNJNNLVBBCPYNA-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)c1ccco1	1074972	MSVCSYJUBMAOFI-UHFFFAOYSA-N	312.369	3.548	0	50	DHAA	
COC(=O)[C@@H](C(=O)Nc1cccc(Cl)c1C)C1CCCC1	1163662	PQMFCKOEKQGINX-CQSZACIVSA-N	309.793	3.566	0	50	DHAA	
COc1ccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)cc1	1391639	ZMSFSDSRGJXWRM-UHFFFAOYSA-N	315.678	3.993	0	50	DHAA	
COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2CO)cc1	2544729	NECQZTKXDUGLSX-UHFFFAOYSA-N	314.772	3.694	0	50	DHAA	
CCCOC(=S)NC(=O)c1sc2ccccc2c1Cl	2875115	MQXGDOLOVNTENR-UHFFFAOYSA-N	313.831	3.996	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3O)on2)c1	3908593	JLVJXKPDWIWRQT-UHFFFAOYSA-N	322.320	3.502	0	50	DHAA	
CCCN1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1	8130537	AJXYRVPMGQUOBR-UHFFFAOYSA-N	302.462	3.588	0	50	DHAA	
Cc1ccc(CN[C@@H]2CCCc3nc(-c4cccnc4)ncc32)o1	12583881	JVUAWDFRYAPYFT-QGZVFWFLSA-N	320.396	3.607	0	50	DHAA	
Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)cc1	15503039	BHIMZNCCCKSZDX-LPHOPBHVSA-N	322.408	3.741	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1	20310222	IACQHCPCYZUIKV-UHFFFAOYSA-N	309.369	3.778	0	50	DHAA	
CCOC(=O)c1c(-c2ccc(Br)cc2)noc1C	39956247	NRIXSBIOTXLVAC-UHFFFAOYSA-N	310.147	3.589	0	50	DHAA	
CCc1ccc(CCNC[C@@H]2CCCN3CCCC[C@H]23)cc1	55183294	RIVJBIPPLIQZSO-VQTJNVASSA-N	300.490	3.646	0	50	DHAA	
Cc1cccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccccc2)c1	65364796	PLVYMDNDQZBXGN-KRWDZBQOSA-N	317.392	3.963	0	50	DHAA	
Cc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c(O)c1	98213401	XJSQGAFXUVITMJ-UHFFFAOYSA-N	306.406	3.512	0	50	DHAA	
O=C(NCc1ccccc1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	100328966	QJUSYSOJRKPOAM-RCDYEMGKSA-N	303.833	3.881	0	50	DHAA	
CCOc1ncc(C(=O)N2CCC[C@H]2c2ccco2)cc1Cl	116048360	PXSOKVXCPUPDIF-ZDUSSCGKSA-N	320.776	3.704	0	50	DHAA	
Fc1cccc(COc2ccc(CNC[C@H]3CCCO3)cc2)c1	139286823	OVCYRHBRFZBOLV-LJQANCHMSA-N	315.388	3.673	0	50	DHAA	
Oc1ccc(C2CCC(N[C@@H]3CCO[C@@H](C4CC4)C3)CC2)cc1	155113261	WRQWNDSBORMSRQ-RRZHUDIISA-N	315.457	3.966	0	50	DHAA	
COc1ccccc1C[C@H](C)CC(=O)Nc1scnc1C	225475384	PEBBHIXADSEXIA-NSHDSACASA-N	304.415	3.668	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@H]1c1ccc(F)cc1	247883905	SFWUABOBSKXHPT-RKVPGOIHSA-N	318.436	3.752	0	50	DHAA	
CCOc1cc(CNc2ccc3c(O)ccnc3c2)ccc1OC	253427114	DGGAGBROTNFBQZ-UHFFFAOYSA-N	324.380	3.960	0	50	DHAA	
CC(C)c1ncc(Cl)c(C(=O)NC(C)(C)c2cccs2)n1	330827869	SQYZMEMOSKPBEY-UHFFFAOYSA-N	323.849	3.980	0	50	DHAA	
OC[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)c2ccccc21	354044826	MYDXXGJYMWUODB-ZDUSSCGKSA-N	307.315	3.802	0	50	DHAA	
CC(C)(C)c1cc(NS(=O)(=O)c2coc3ccccc23)on1	903605864	VSHJTRLAEZSIHP-UHFFFAOYSA-N	320.370	3.519	0	50	DHAA	
CCN(C)[C@@H](C)c1nc(C)nn1-c1cc(Cl)ccc1Cl	952869135	DGCDXOWNWHMDOK-VIFPVBQESA-N	313.232	3.895	0	50	DHAA	
COc1ccc(-c2ccc(C(=O)N3CC=C[C@H]3C(C)C)o2)cc1	952978009	PLMMRRSIPJMYMD-INIZCTEOSA-N	311.381	3.992	0	50	DHAA	
Cc1ccc(NC(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)cc1Cl	1704300722	VKVPGZIWQSLWGD-WBVHZDCISA-N	322.836	3.807	0	50	DHAA	
CC(C)[C@H](NCc1cnc2ccsc2c1)c1cnn(C)c1	2325763152	QIGAHLCJDHYNHH-INIZCTEOSA-N	300.431	3.517	0	50	DHAA	
Cc1cc2nccnc2cc1-c1cc(Cl)c2c(c1)CCNC2	2325858945	HNHRCYFBVSHZDC-UHFFFAOYSA-N	309.800	3.904	0	50	DHAA	
COc1ccc(/C=C/C(=O)Oc2cc(C)cc(C)c2)cc1OC	129702	ZQBSEEGNYKRKHE-SOFGYWHQSA-N	312.365	3.939	0	50	DHAA	
COc1ccc(CCN2C(=O)CCC3=C2CCCC3)cc1OC	399763	ZGTYCLLTRKXMQM-UHFFFAOYSA-N	315.413	3.697	0	50	DHAA	
C/C(=C\c1ccccc1)C(=O)Nc1nnc(CC(C)C)s1	463076	XNFLCZQMLDZMJR-ZRDIBKRKSA-N	301.415	3.779	0	50	DHAA	
Cc1ccccc1OCc1nn2c(-c3ccccc3)nnc2s1	613712	XPGPBMSYRQFCMX-UHFFFAOYSA-N	322.393	3.740	0	50	DHAA	
Cc1cccc(OCCOCCN2C[C@H](C)C[C@@H](C)C2)c1C	2822232	RVGDAKXKLNSVBC-HZPDHXFCSA-N	305.462	3.677	0	50	DHAA	
COCCCNCCCCOc1ccc(Cl)c(Cl)c1	3002108	MISQTUVSTPBSHE-UHFFFAOYSA-N	306.233	3.779	0	50	DHAA	
O=C1CCCc2ccc(cc2)Cc2ccc(cc2)CCC[C@@H]1O	4788083	OUVYYDZJUXCSGO-FQEVSTJZSA-N	308.421	3.866	0	50	DHAA	
O=c1[nH]c2ccc(NCc3ccc(-c4ccccc4)o3)cc2[nH]1	4973812	WYVZTOVOSNMOFG-UHFFFAOYSA-N	305.337	3.728	0	50	DHAA	aggregator
Nc1nnc(SCc2csc(-c3ccccc3)n2)s1	5636462	YLIVTXOKQFHHGA-UHFFFAOYSA-N	306.441	3.536	0	50	DHAA	
Cc1ccccc1[C@H]1CC(=O)c2c(C)nc(N3CCCC3)nc2C1	9420862	MYTCUPDXOVDULB-OAHLLOKOSA-N	321.424	3.606	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccccc2OC[C@H]2CCCO2)cc1	10155840	GITOGNQHXAFPLW-MRXNPFEDSA-N	311.381	3.805	0	50	DHAA	
CC(=O)N1CCc2onc(-c3ccc(-c4ccccc4)cc3)c2C1	12443038	HCWMYKKRONUNQT-UHFFFAOYSA-N	318.376	3.913	0	50	DHAA	
CCSC1=C(C#N)[C@@H](Cc2ccccc2)C2=C(CCCC2=O)N1	13282031	DHTJNQZEEHJARL-CQSZACIVSA-N	324.449	3.944	0	50	DHAA	
Cl/C(=C\c1ccccc1)CN1CCC[C@@H](N2CCCC2)C1	20599738	HLNBXRYHKSWNID-MTMYEVCSSA-N	304.865	3.827	0	50	DHAA	
COc1ccccc1CN1CCN(c2ccccc2Cl)CC1	55543148	JUQVLWBXKAOADO-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN3C(=O)c3ccoc3C)[nH]c2c1	61231897	HCGJBZCNSTXHBC-MRXNPFEDSA-N	309.369	3.750	0	50	DHAA	
CC(=O)Nc1cccc(-c2cc(C(F)(F)F)cnc2N(C)C)c1	66323355	HULKQXUSDNIXNM-UHFFFAOYSA-N	323.318	3.792	0	50	DHAA	
Cc1nc(C(F)(F)F)nc(-c2ccc3c(c2)OCCO3)c1C	67472726	LLZHSZOHZVSGHD-UHFFFAOYSA-N	310.275	3.550	0	50	DHAA	
CC[C@H](C)NCc1ccccc1-c1ccc(C(=O)N(C)C)cc1	67851919	MDPPOWAFQUUHRN-HNNXBMFYSA-N	310.441	3.944	0	50	DHAA	
Cc1ccn2cc(CN3CCO[C@@H](CCCC(C)C)C3)nc2c1	71765190	BYBFKOBJJVGEOI-SFHVURJKSA-N	315.461	3.670	0	50	DHAA	
COc1cc(C)c(-c2nccn2-c2cccnc2OC)cc1C	72133488	WGQMLLIVOMQFEC-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
CC1(C)C[C@]1(C(=O)N1CCC(F)(F)CC1)c1ccc(F)cc1	91563433	WMRCHWCFEVBZTE-QGZVFWFLSA-N	311.347	3.751	0	50	DHAA	
COc1cccc(OCCc2ncnc3c(C)csc23)c1	91655823	XCUNVGQQSMTBTE-UHFFFAOYSA-N	300.383	3.630	0	50	DHAA	
O=C(c1cc2c(s1)CCCCC2)N1CCC[C@]2(CCOC2)C1	92099025	NNLMJXJSOFXRRH-SFHVURJKSA-N	319.470	3.660	0	50	DHAA	
COc1cccc2ccc(CN(C)C3CCSCC3)nc12	97717248	ACEGLIHZMAPWEY-UHFFFAOYSA-N	302.443	3.571	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]21	100499540	GTTMLWKWWDNIDO-KNCCTNLNSA-N	307.393	3.561	0	50	DHAA	
O=C(Nc1cc(F)ccc1F)c1csc([C@@H]2CCCO2)n1	153954791	XEBAWKUIQWYUSG-LBPRGKRZSA-N	310.325	3.525	0	50	DHAA	
CC(C)(C)c1nnc(SCCCOCc2ccccc2)[nH]1	170594895	AOAXLXFATNGKLA-UHFFFAOYSA-N	305.447	3.801	0	50	DHAA	
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)Nc2cn(C)nc2C)c1	172771346	LLPCPAXZZJBZDT-AWEZNQCLSA-N	315.417	3.566	0	50	DHAA	
CC(C)Cc1nsc(N[C@H](CCCO)c2ccccc2)n1	185467240	RULCULHGUBEQPE-CQSZACIVSA-N	305.447	3.662	0	50	DHAA	
C[C@H](Nc1cnn(C(C)(C)C)c1)c1nnc(-c2ccccc2)o1	186269257	SQSSATZPZBZJPQ-LBPRGKRZSA-N	311.389	3.861	0	50	DHAA	
CC(C)c1csc([C@H]2CCCN(Cc3ccnc(N)c3)C2)n1	193359194	AAKFCLTVSNKYTB-AWEZNQCLSA-N	316.474	3.623	0	50	DHAA	
Cc1ccccc1C[C@H](C)N(C)c1nccc(C(F)(F)F)n1	225546548	VRXWFQKKJFPBST-LBPRGKRZSA-N	309.335	3.871	0	50	DHAA	
COc1nc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2s1	225697160	YYTUOCZZGKOPNG-UHFFFAOYSA-N	324.405	3.975	0	50	DHAA	
C[C@@H](O)C[C@@H]1CCCCN1C(=O)CCCc1ccc(Cl)cc1	252500917	TZIKDSYQNZMHFQ-PBHICJAKSA-N	323.864	3.815	0	50	DHAA	
CC(C)c1[nH]ncc1C(=O)Nc1ccc(O)c(C(F)(F)F)c1	253425214	BOMVWJSEUSWLPT-UHFFFAOYSA-N	313.279	3.510	0	50	DHAA	
CCO[C@@H](C)c1nc(-c2ccc3c(c2)CN(C)C(=O)N3)cs1	377869940	INNPFDHUWFQDFU-JTQLQIEISA-N	317.414	3.885	0	50	DHAA	
Cc1ccc(CN(C(=O)C[C@@H]2CCOC2)C2CCCC2)s1	426722333	CEVNTXKWBXJQON-AWEZNQCLSA-N	307.459	3.754	0	50	DHAA	
NCC[C@H]1CCN(c2ncc(-c3ccc(Cl)cc3)s2)C1	900374413	BQBZXYYMYWEQGV-NSHDSACASA-N	307.850	3.639	0	50	DHAA	
Cc1csc(CCCNc2nc3ccc(F)cc3n2C)n1	1324430865	YEIXQCFLWBPBTE-UHFFFAOYSA-N	304.394	3.522	0	50	DHAA	
CN(CCC12CC3CC(CC(C3)C1)C2)c1noc(C2CC2)n1	1506426741	JYUCCLABDBDSGV-UHFFFAOYSA-N	301.434	3.990	0	50	DHAA	
c1cncc(-c2csc(NCc3noc4c3CCCC4)n2)c1	1615569671	KAGGLIYKLZECHD-UHFFFAOYSA-N	312.398	3.684	0	50	DHAA	
Cc1cc(N2CC(N3CCCCC3)C2)nc2cc3c(cc12)CCC3	1704339741	KWPQGXPEZCAPHJ-UHFFFAOYSA-N	321.468	3.706	0	50	DHAA	
CN(C)C/C=C/C(=O)N[C@@H]1C=C(c2ccc(Cl)cc2)CCC1	1875379760	WHODOLBJZZQSPC-PFWMLDTASA-N	318.848	3.510	0	50	DHAA	
Cc1ccnc(SCC(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)n1	2325726864	GOLHXJJOULAQKM-BPLDGKMQSA-N	322.474	3.881	0	50	DHAA	
Cc1nc(CCN[C@H](C)c2cnc3ccccc3n2)sc1C	2325773803	GWKZSDKYAKPCPT-GFCCVEGCSA-N	312.442	3.596	0	50	DHAA	
Cc1nn2cccnc2c1-c1ccc([C@@H](C)N2CCCC2)cc1	2356162520	DWOYMMODQLWYJC-OAHLLOKOSA-N	306.413	3.862	0	50	DHAA	
Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H](C)C2CC2)cc1	227584	BHIYHXFZTVNHKW-HNNXBMFYSA-N	315.438	3.989	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)cc1)c1ccccc1Cl	452713	QZDIIQJCRQLYNU-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
Cc1cccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)c1	1773822	SIRWCSKPXZZZGI-UHFFFAOYSA-N	312.413	3.859	0	50	DHAA	
c1ccc(CCN2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1	5395054	XCIYXRYZYVWZTF-UHFFFAOYSA-N	324.424	3.534	0	50	DHAA	
Cc1cccc(CNS(=O)(=O)c2ccc3ccccc3c2)c1	6815783	CUPFTUOCHGTJGC-UHFFFAOYSA-N	311.406	3.627	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1	9231705	PVSOIQYTGHKDSB-UHFFFAOYSA-N	303.406	3.735	0	50	DHAA	
COCCOc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1	10155168	WXPSJAKYUGRPDW-UHFFFAOYSA-N	319.788	3.546	0	50	DHAA	
Cc1cc(OCCCN2CCN(C)CC2)c(C(C)C)cc1Cl	20639330	GKBYNGTXYOGATF-UHFFFAOYSA-N	324.896	3.788	0	50	DHAA	
C=C(P(=O)(OCC)OCC)P(=O)(OCC)OCC	36533550	SLSPWQKLLPYKAB-UHFFFAOYSA-N	300.228	3.990	0	50	DHAA	in-vitro
O=C(c1csc(NCc2ccccc2Cl)n1)N1CCCC1	40267435	NEEOAVJACHKDIV-UHFFFAOYSA-N	321.833	3.645	0	50	DHAA	
CCCCN(Cc1cnc(NC(C)C)nc1)Cc1ccco1	55088358	VLZDQVXPRSPYHD-UHFFFAOYSA-N	302.422	3.692	0	50	DHAA	
Cc1cc(C)c(I)c(Br)c1	63339596	ZNKZOYRKPVUJNW-UHFFFAOYSA-N	310.960	3.671	0	50	DHAA	in-vitro
Cn1cc(CC(=O)Nc2ccnn2C2CCCC2)c2ccccc21	64364235	YPQYAIUSMQSQRL-UHFFFAOYSA-N	322.412	3.671	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)Cc1cc2ccccc2[nH]c1=O	67654506	KQOKHRVMYQPMPJ-AWEZNQCLSA-N	322.408	3.730	0	50	DHAA	
CCNc1nc(C)c(C(=O)N(C)[C@H](C)c2cccs2)s1	67893983	GZBIGGJNBWRTDX-SNVBAGLBSA-N	309.460	3.778	0	50	DHAA	
CCCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCC[C@H]1O	72115767	QCNHCEWGKRZWTK-LSDHHAIUSA-N	310.825	3.887	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)C1(c2ccccc2F)CC1	82137760	YZYAXOZJVCVVGS-HNNXBMFYSA-N	319.420	3.665	0	50	DHAA	
Cc1ccc(C(=O)O)c(N2CCC[C@](C)(c3ccccc3)C2)n1	95530855	CRRGAORGLHLOSE-IBGZPJMESA-N	310.397	3.646	0	50	DHAA	
COc1ccc([C@@H](C)Nc2nccc(-c3cccnc3)n2)cc1F	97797227	SYUYUBDAXXVRCE-GFCCVEGCSA-N	324.359	3.859	0	50	DHAA	
O=C(c1n[nH]c2ccccc12)N1CC=C(c2cccs2)CC1	117857419	DVZQNPSZQRTHNB-UHFFFAOYSA-N	309.394	3.554	0	50	DHAA	
CCN(C)[C@@H]1CCN([C@H](C)c2ccc(OC(F)(F)F)cc2)C1	225409552	JIIAKJLVXRYYLZ-TZMCWYRMSA-N	316.367	3.672	0	50	DHAA	
COC1(c2noc(-c3cccc([C@@H]4CCCOC4)c3)n2)CCC1	225600737	WVWTVJUXEPVVLR-OAHLLOKOSA-N	314.385	3.656	0	50	DHAA	
CC(C)[C@H](CNCc1ccc(F)c(Cl)c1)c1ccnn1C	252510695	ZOHNMMZGWDIIBU-ZDUSSCGKSA-N	309.816	3.742	0	50	DHAA	
FC(F)(F)c1cnc(N2CCO[C@]3(C[C@H]4CC[C@H]3C4)C2)s1	374142603	KMXGAOUNPPBUGR-OUJBWJOFSA-N	318.364	3.557	0	50	DHAA	
CCO[C@H](C)c1nc(-c2ccc3c(c2)CN(C)C(=O)N3)cs1	377869941	INNPFDHUWFQDFU-SNVBAGLBSA-N	317.414	3.885	0	50	DHAA	
COC(C)(C)[C@@H](C)Nc1ccc2c(c1)CCC(=O)N2CC1CC1	788752161	BSAPHRQOACPUMD-CYBMUJFWSA-N	316.445	3.601	0	50	DHAA	
C[C@H](CC(=O)N1CCC[C@@H](C2(C)N=N2)C1)c1ccc(F)cc1	1775997910	OYEXXTVZVKBYIX-TZMCWYRMSA-N	303.381	3.740	0	50	DHAA	
CC(C)Cc1ccc(-c2nccn2CCc2cnn(C)c2)s1	1857675742	DMESXXBTZOTHOA-UHFFFAOYSA-N	314.458	3.786	0	50	DHAA	
CC(C)c1ccccc1[C@@H](C)NC(=O)N(C)CCN(C)C1CC1	1875353936	LCYCVRADYOZOIV-OAHLLOKOSA-N	317.477	3.607	0	50	DHAA	
Cc1ccccc1NC(=O)COc1ccccc1Br	50551	AEYZUTBDXTXZSO-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CCOC(=O)[C@@H](C)Sc1ncnc2sc3c(c12)CCCC3	97795	HTEKKKVZUFXISX-SECBINFHSA-N	322.455	3.614	0	50	DHAA	
Cc1cc(C)c(NC(=O)CSc2nnc(C)s2)c(C)c1	240337	GNISFWGQPJYVJV-UHFFFAOYSA-N	307.444	3.503	0	50	DHAA	
COc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1	259565	IJURBYXTPUCOCH-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
O=C(Nc1ccc(F)c(F)c1)c1cccc(Br)c1	288644	AAGGPMWEDMNBQP-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
CC(C)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1	318735	OBKCGXOQJJUNNV-UHFFFAOYSA-N	301.361	3.644	0	50	DHAA	
CSc1nc(-n2nc(C)cc2C)c2c3c(sc2n1)CCC3	477120	RIBQQNLVSSBMMK-UHFFFAOYSA-N	316.455	3.704	0	50	DHAA	
CCOc1nc(C)ccc1-c1noc(-c2ccccc2OC)n1	498724	KHQRPUXFBUIVRP-UHFFFAOYSA-N	311.341	3.514	0	50	DHAA	
O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)C1CCCC1	1055572	DYVWKUVAQABNDB-UHFFFAOYSA-N	303.793	3.714	0	50	DHAA	
CCOc1cc(C=O)cc(Cl)c1OC(=O)c1cccs1	1058411	MAUVJSLZPZVUPK-UHFFFAOYSA-N	310.758	3.832	0	50	DHAA	
COc1ccccc1/C=C/C(=O)Nc1ccc(F)c(F)c1F	3561472	FHAWOWAKCGFYML-RMKNXTFCSA-N	307.271	3.764	0	50	DHAA	
Cc1cccc(OCC(=O)NCc2ccccc2Cl)c1C	4906993	ZKAJKCAIBJFCBV-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
CC1(C)CC(=O)c2c(-c3cccc(Br)c3)n[nH]c2C1	12384522	DBEWRUJJWVDJIT-UHFFFAOYSA-N	319.202	3.994	0	50	DHAA	
COc1ccc(CC[C@@H]2CCCN(C(=O)c3ccoc3)C2)cc1	12385303	LIXFMBVJBUQWSX-INIZCTEOSA-N	313.397	3.773	0	50	DHAA	
CCSc1nnc(NC(=O)c2csc(C)c2CC)s1	13746599	JVXPUCCHROLCJU-UHFFFAOYSA-N	313.473	3.835	0	50	DHAA	
Fc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1	19841235	UXYCTAFTGMLGNE-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
O=C(NC1CCN(Cc2ccccc2)CC1)OCc1ccccc1	35636476	VZHJWMOVSNSVSX-UHFFFAOYSA-N	324.424	3.577	0	50	DHAA	in-vitro
CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)Cc1cccnc1	55342274	CNMPJRZRCZNLEX-SFHVURJKSA-N	312.413	3.633	0	50	DHAA	
CC(=O)Nc1cccc(-c2nc(C(F)(F)F)nc(C)c2C)c1	65376208	CYPICUFFGMMGLH-UHFFFAOYSA-N	309.291	3.738	0	50	DHAA	
COc1c(F)cccc1C(=O)N(C)[C@@H](C)c1nc(C)sc1C	67947279	CUUYNUVYUDPBNH-VIFPVBQESA-N	322.405	3.741	0	50	DHAA	
CCCC(=O)N1CCO[C@H](c2ccc3cc(OC)ccc3c2)C1	71748035	ASPXDKZZJXRYRU-SFHVURJKSA-N	313.397	3.548	0	50	DHAA	
CCCCc1ccc(CN2CCO[C@H](C(F)(F)F)C2)s1	71749266	WDCFJNWTHWLFAA-ZDUSSCGKSA-N	307.381	3.854	0	50	DHAA	
CCN(C)C1(CNC(=O)Nc2ccc(C)cc2F)CCCC1	96150217	GXSJOHKJAQYZJH-UHFFFAOYSA-N	307.413	3.520	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2cccc(Cn3cccn3)c2)no1	97137099	WLOAQSFUGOFTGN-IBGZPJMESA-N	322.412	3.565	0	50	DHAA	
Cc1ncc(C(=O)Nc2c(-c3ccco3)nc3ccccn23)s1	177625900	MWTKIMWQVALDIW-UHFFFAOYSA-N	324.365	3.612	0	50	DHAA	
c1c2c(cc3c1OCCC[C@@H]3N[C@@H]1C[C@H]3OCCC[C@H]13)CCC2	187279490	IZUGWYUMQCGQKB-MJKGWSOKSA-N	313.441	3.546	0	50	DHAA	
Cc1ccc2c(c1)OCCN2Cc1cnc(C(F)(F)F)s1	225585335	MYNYFUFNFHJZHA-UHFFFAOYSA-N	314.332	3.869	0	50	DHAA	
CCCN(C(=O)c1ccoc1)[C@H](C)CC(=O)Nc1ccccc1	225717911	AJFPPXXYPMDIFT-CQSZACIVSA-N	314.385	3.549	0	50	DHAA	
Cc1ccc(CC2CCN(C(=O)c3cc(C4CC4)on3)CC2)cc1	242106244	WICUJVBQIZKLES-UHFFFAOYSA-N	324.424	3.955	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@@H]4C=C[C@H]1[C@H]43)C2	254841182	NEXIGXOTTLWWTF-RCMABMGESA-N	309.453	3.862	0	50	DHAA	
C[C@H](CC1CCCC1)C(=O)Nc1cccc(CCC(=O)O)c1	262477236	ZWICTRRVFKYJBH-CYBMUJFWSA-N	303.402	3.859	0	50	DHAA	
C[C@@]1(F)CCCN(C(=O)c2coc(-c3ccccc3Cl)n2)C1	295477844	IIHQHLGURIUPPC-MRXNPFEDSA-N	322.767	3.959	0	50	DHAA	
C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@@H]4C[C@]3(C=C4CO)CC[C@H]12	299817455	DHJHHWUTSBRYMY-ZWIPKVPUSA-N	316.441	3.933	0	50	DHAA	biogenic
O=C(NCc1ccc(-c2ccccc2)o1)c1cc(C(F)F)[nH]n1	426389193	BHAWZJHGMWODIL-UHFFFAOYSA-N	317.295	3.537	0	50	DHAA	
OC1(C2CCN(Cc3cc(C(F)(F)F)ccc3F)CC2)CC1	651878289	FSYBTFXWTDGPIB-UHFFFAOYSA-N	317.326	3.581	0	50	DHAA	
FC(F)(F)c1ccc(CCNc2ncnc3c2CCC3)cc1	728199001	OXMMGIIBHGUEFX-UHFFFAOYSA-N	307.319	3.639	0	50	DHAA	
Cc1n[nH]cc1CN(C)C(=O)c1ccccc1-c1ccccc1	952966771	JXMJJMFNOFCVTF-UHFFFAOYSA-N	305.381	3.657	0	50	DHAA	
CN(Cc1ccc(Cl)c(Cl)c1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704092165	OFRFCFIEOFSQNL-KPWCQOOUSA-N	314.256	3.975	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1sccc1C	2325742197	HSGGMPAVUHVXCD-JKSUJKDBSA-N	303.471	3.867	0	50	DHAA	
O=C(Nc1ccc(Br)cn1)c1ccccc1Cl	31370	RCWBOCWPMQRQCF-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
O=C(O)c1cc(-c2cccs2)nn1-c1ccccc1Cl	324107	JTPLVOMSOSVCBS-UHFFFAOYSA-N	304.758	3.952	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(C)cc2Cl)cc1	458366	CCKJMXWJRFKSEI-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
Cc1cccn2c(C=O)c(-c3ccc(Br)cc3)nc12	1527402	LVJACAVDQFDIHP-UHFFFAOYSA-N	315.170	3.885	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1C(=O)O	3864008	SPYDOORUFNRYMZ-UHFFFAOYSA-N	319.744	3.689	0	50	DHAA	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1cccc(Cl)c1	4867153	CAFMYWXDWDWWSH-ZUZCIYMTSA-N	303.745	3.507	0	50	DHAA	
CCc1ccc(CCC(=O)Nc2nc3c(s2)CCCC3)o1	5065356	YYZXKXJIDZYELH-UHFFFAOYSA-N	304.415	3.749	0	50	DHAA	
CCCN1CCC[C@@H](c2[nH]ncc2-c2c(F)cccc2F)C1	11911987	QABQQBLEZXMWTQ-GFCCVEGCSA-N	305.372	3.944	0	50	DHAA	
CC1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1	16577647	HXJFHISBHROKCU-UHFFFAOYSA-N	322.257	3.555	0	50	DHAA	
Fc1ccc(C[C@H]2CN(Cc3c[nH]c4ccccc34)CCO2)cc1	19145648	XOYRYFCHOIUBAX-SFHVURJKSA-N	324.399	3.751	0	50	DHAA	
O=C(C1CCN(Cc2cccc(Cl)c2)CC1)N1CCCCC1	20100395	KPGDQGKCBIYHIZ-UHFFFAOYSA-N	320.864	3.565	0	50	DHAA	
CCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccn(C)n3)nc21	20604978	IXXYLMSXSQEVCP-UHFFFAOYSA-N	323.322	3.569	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H]2CN(Cc3ccccc3)C[C@@H]21	22050368	IWDFFHIOVOXFOW-IRXDYDNUSA-N	316.445	3.518	0	50	DHAA	in-vitro
OC1=Nc2ccc(Br)cc2[C@@H](c2ccccc2)NC1	53995166	OHKBVRBTRGJEMT-OAHLLOKOSA-N	317.186	3.730	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(Cc3c[nH]c(C)n3)C2)c1	55054568	BPBUTLFAKZAVMF-KRWDZBQOSA-N	313.445	3.572	0	50	DHAA	
O=C(Cc1cnc2ccccc2c1)Nc1cccc2ncccc12	118870151	KGVKCAPHMDLEQM-UHFFFAOYSA-N	313.360	3.964	0	50	DHAA	
CCCC1(CNC(=O)N2CCC(Oc3ccccc3)CC2)CC1	125074176	KJRVRTCISJEFKC-UHFFFAOYSA-N	316.445	3.820	0	50	DHAA	
CCc1nccn1[C@@H]1CCCN(C(=O)CCC2CCCC2)C1	169980662	ROCZISLGMANVEI-MRXNPFEDSA-N	303.450	3.579	0	50	DHAA	
CCOc1c(F)cccc1C(=O)N1CCC[C@H](C(F)(F)F)C1	173229435	WOYVUGDYYKHMOR-JTQLQIEISA-N	319.298	3.639	0	50	DHAA	
CC[C@H](C)c1ccccc1OCC(=O)N(C)Cc1nccs1	173851622	HCIRJZWGNMTINB-ZDUSSCGKSA-N	318.442	3.694	0	50	DHAA	
CCCc1cnc(NC(=O)[C@H](C)n2cnc3ccccc32)s1	180246968	BVMAXSGGDMWDSF-NSHDSACASA-N	314.414	3.645	0	50	DHAA	
Brc1ccc2[nH]c(I)cc2c1	238021063	JQUUQZLPRJUXLS-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
Clc1cnccc1N1CCC(OCc2ccccc2)CC1	267379485	LHNORBNUQWAFSI-UHFFFAOYSA-N	302.805	3.921	0	50	DHAA	
C[C@]1(O)CCCC[C@H]1[C@@H]1CCCN1C(=O)c1ccoc1C1CC1	284821004	BXLHFSKUJHZVRT-BXWFABGCSA-N	317.429	3.703	0	50	DHAA	
CCCN(C(=O)c1cc(C)cc(O)n1)[C@H]1CCc2ccccc2C1	332602512	NPOGLMXQSZTXFY-KRWDZBQOSA-N	324.424	3.505	0	50	DHAA	
CC(C)CC1(C)CCN(C(=O)[C@@H]2CCCc3n[nH]cc32)CC1	356470873	GVLWHRYXULTRLU-CQSZACIVSA-N	303.450	3.504	0	50	DHAA	
CCCN(CC(C)C)C(=O)c1sc([C@@H]2CCCOC2)nc1C	366416173	GYHGHWQWPSGNRG-CQSZACIVSA-N	324.490	3.854	0	50	DHAA	
O=C(C[C@@H]1CCCOC1)N(Cc1cccnc1)C1CCCCC1	426395472	YEVAVJFDIJAZNU-INIZCTEOSA-N	316.445	3.560	0	50	DHAA	
CC1(C)CC(CC(=O)N[C@H]2C[C@@H]2c2ccccc2)CC(C)(C)N1	1565525406	NFMLPZRWEZYGMN-SJORKVTESA-N	314.473	3.606	0	50	DHAA	
CN(Cc1csc(-c2ccccc2)n1)C(=O)[C@H]1C[C@H]2C=C[C@@H]1C2	1565526921	PYUGTKVQNBTCPI-LXZKKBNFSA-N	324.449	3.981	0	50	DHAA	
O=C1C[C@H](c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CN1	1857732697	BFBHOLOFMYOXNE-AWEZNQCLSA-N	321.298	3.856	0	50	DHAA	
c1ccc(CC2(CNCc3cn(C4CCCCC4)nn3)CC2)cc1	2325870299	ROEACJMTYCUEQU-UHFFFAOYSA-N	324.472	3.896	0	50	DHAA	
COc1cc(OC)c(NC(=O)CCc2ccccc2)cc1Cl	342151	IANFLZMMAXVMOM-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
COc1ccc(O[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1	442417	QPVLRUPEJWXWKD-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
Cc1ccc(N(Cc2cccc(Cl)c2)S(C)(=O)=O)cc1C	1111235	MAUXEQUQNRTNAS-UHFFFAOYSA-N	323.845	3.923	0	50	DHAA	
Cc1ccc2oc(=O)n(CCOc3ccc(Cl)cc3)c2c1	2668939	GNVVDHOZUQWWFZ-UHFFFAOYSA-N	303.745	3.635	0	50	DHAA	
Cc1cccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c1	4685192	DXFDAERFLDNVLD-UHFFFAOYSA-N	305.491	3.591	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@H](C(=O)O)C1	4803916	RWXGSIZUGMFQJI-ZIAGYGMSSA-N	307.777	3.726	0	50	DHAA	
C[C@@H]1OP2(CN3CCCCCC3)(O[C@H]1C)O[C@@H](C)[C@@H](C)O2	5528448	TXBMKILWBITVSU-ZQDZILKHSA-N	319.382	3.681	0	50	DHAA	
O=C(NC[C@H]1CCCO1)c1sc2cc(F)ccc2c1Cl	16603745	ZLEZPFSBALKXDB-SECBINFHSA-N	313.781	3.603	0	50	DHAA	
Cc1cccnc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1	18231272	MUFPAJCWXFSZLW-UHFFFAOYSA-N	318.380	3.705	0	50	DHAA	
CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1	22441678	ASGIQUHBAVIOTI-UHFFFAOYSA-N	301.261	3.564	0	50	DHAA	in-vitro
COc1ccccc1Cn1ncc2[nH]c([C@@H]3CC=CCC3)nc21	23340074	KNJIOHIGXMIICF-CYBMUJFWSA-N	308.385	3.640	0	50	DHAA	
Cc1cc(CNC(=O)[C@@]2(c3ccc(F)cc3)CC2(C)C)ccn1	92061517	XJFBLYBXVKHSJS-IBGZPJMESA-N	312.388	3.513	0	50	DHAA	
Cc1cccnc1NCCNC(=O)Nc1ccccc1C1CC1	96141827	XLTMCKLBKCZLKW-UHFFFAOYSA-N	310.401	3.501	0	50	DHAA	
CCN(C(=O)Nc1cccc(C(C)=O)c1)[C@H]1CCOC(C)(C)C1	96150006	QNALLPCIODKYRF-INIZCTEOSA-N	318.417	3.701	0	50	DHAA	
COC(=O)c1ccc(-c2cc(Cl)cc(C(=O)OC)c2)cc1	97757015	BLSXRZZJHGNFGP-UHFFFAOYSA-N	304.729	3.580	0	50	DHAA	
Clc1ccccc1CN1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1	100638380	XLOBFAUBASFTED-XYJFISCASA-N	316.876	3.670	0	50	DHAA	
C[C@@H](C(=O)NCc1ncc(-c2ccccc2)o1)c1ccccc1	129542429	GFLZTIPNYHJNGA-CQSZACIVSA-N	306.365	3.762	0	50	DHAA	
Fc1cc2ncc(N3CCS[C@H]4CCCC[C@@H]43)nc2cc1F	170656937	MRAPTVLXZKHGSD-GJZGRUSLSA-N	321.396	3.772	0	50	DHAA	
Cc1nc(CN[C@@H](C)c2nc(C3CCCC3)no2)sc1C	185294582	KXEQOLPNZIILDT-JTQLQIEISA-N	306.435	3.651	0	50	DHAA	
COc1cc(Br)c2nc(Cl)nc(Cl)c2c1	238454970	XYHQMBHEJRULAY-UHFFFAOYSA-N	307.962	3.708	0	50	DHAA	in-vitro
Fc1ccc(/C=C/CN[C@H]2CCCO[C@@H]2c2ccncc2)cc1	275636661	SQVDTFPZDJJGJB-IUEAJQDCSA-N	312.388	3.744	0	50	DHAA	
Cc1cc(NC(=O)c2c(F)ccc(F)c2F)cc2n[nH]cc12	357572540	XTPVQYYKTFOQRS-UHFFFAOYSA-N	305.259	3.541	0	50	DHAA	
O=C(CC[C@@H]1CCCCO1)N1CCc2cccc(Cl)c2C1	458027403	DVBNYRYHHCYVKW-AWEZNQCLSA-N	307.821	3.574	0	50	DHAA	
Cc1ccc(C2CC(N[C@@H](CO)Cc3cccc(C)c3)C2)cc1	467353362	CXBCZVLHDLOATK-XVAXZDLZSA-N	309.453	3.743	0	50	DHAA	
COc1ccc(C(=O)C2CCN([C@H](C)c3ccncc3)CC2)cc1	600623802	KTDAMRLSNCNGJV-OAHLLOKOSA-N	324.424	3.746	0	50	DHAA	
COc1cccc(CN[C@@H](CO)c2sccc2C)c1Cl	660326586	UTGUJPALGOEVCB-LBPRGKRZSA-N	311.834	3.542	0	50	DHAA	
CO[C@@H]1CCC[C@H](CC(=O)N[C@H](c2nc(C)cs2)C2CC2)C1	684449779	UKWWRZTWXIWLEM-BJJXKVORSA-N	322.474	3.614	0	50	DHAA	
Cc1ccnc(N2CCC([C@@H](O)c3cc(F)ccc3F)CC2)c1	840331624	MDNKQOSEXXLVKJ-GOSISDBHSA-N	318.367	3.618	0	50	DHAA	
Cc1ccccc1[C@@H](C)N(C)C(=O)c1cn2c(n1)CC[C@@H](C)C2	857910555	LBEVIRRQPWPTRX-UKRRQHHQSA-N	311.429	3.607	0	50	DHAA	
CC[C@@H]1c2ccccc2CN1C(=O)Nc1cc(C)cc(CN)c1	904519493	MJSCFGPBPQIVBY-GOSISDBHSA-N	309.413	3.953	0	50	DHAA	
O=C(O)c1cnc(-c2cc(Cl)c(O)cc2F)c(Cl)c1	1772709600	IFNDYEAOHGNIBN-UHFFFAOYSA-N	302.088	3.598	0	50	DHAA	
C=CC(=O)NCCOc1cc2sc(C)nc2c2sccc12	1775997906	UJCBQLPIKIQRCM-UHFFFAOYSA-N	318.423	3.500	0	50	DHAA	
Cc1ccc2nsnc2c1NC(=O)c1cccc(Cl)c1	97604	ZYWQCBKNZKZABH-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
CC(=O)c1ccc(N2CCN(Cc3cccc(C)c3)CC2)cc1	211398	IYDCPTHQUSBDNG-UHFFFAOYSA-N	308.425	3.520	0	50	DHAA	
CCOC(=O)c1sc(=S)n(-c2c(C)cccc2C)c1N	224903	XNUXCOWFAZZTNQ-UHFFFAOYSA-N	308.428	3.644	0	50	DHAA	
COc1ccc(COc2ccc(CC(=O)O)cc2C)cc1Cl	392271	ZUHAEMKLWUYJJJ-UHFFFAOYSA-N	320.772	3.863	0	50	DHAA	
CCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12	407160	BMVXFPUZYMJBMG-UHFFFAOYSA-N	314.293	3.730	0	50	DHAA	biogenic
O=C(COc1ccccc1)Sc1nc2ccccc2s1	407631	DZJDBPOEEGHSDG-UHFFFAOYSA-N	301.392	3.994	0	50	DHAA	
COc1ccc(CCNC(=S)Nc2ccc(Cl)cc2)cc1	448086	VRFSXPSHQUZFDL-UHFFFAOYSA-N	320.845	3.878	0	50	DHAA	
O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2	968361	YSXKPIUOCJLQIE-YXYSEUPNSA-N	311.469	3.962	0	50	DHAA	in-vitro
COc1cc(C(=O)Nc2ccccc2F)ccc1OC(F)F	2796983	NCEOGLWMIZLQJV-UHFFFAOYSA-N	311.259	3.688	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccco2)on1	3908380	MKOWALWQGYKKOJ-UHFFFAOYSA-N	302.717	3.518	0	50	DHAA	aggregator
Cc1nc2c(-c3ccccc3)cnn2c(NC[C@H]2CCCO2)c1C	5205778	JEVFWBOPSPQKSV-MRXNPFEDSA-N	322.412	3.604	0	50	DHAA	
c1ccc(COc2ccccc2CNCc2ccncc2)cc1	6671816	OXBABMYSOULBPE-UHFFFAOYSA-N	304.393	3.950	0	50	DHAA	
Clc1ccc(Cc2nc(-c3ccc4c(c3)OCO4)no2)cc1	6704577	IUIFFIZPNVATCJ-UHFFFAOYSA-N	314.728	3.710	0	50	DHAA	
CC(=O)Nc1ccccc1NC(=O)c1ccc(OC(C)C)cc1	6747662	IKEIPMSGKFGCKI-UHFFFAOYSA-N	312.369	3.685	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCCN2C[C@H](C)O[C@H](C)C2)c1	13153836	WLEZBYKAMHZLDO-CALCHBBNSA-N	305.462	3.997	0	50	DHAA	
CCOC(=O)[C@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	13859135	BSGUUYVEWIQBEP-CQSZACIVSA-N	307.434	3.550	0	50	DHAA	
COc1ccc(CN[C@H](C)CCc2ccc(O)cc2)c(OC)c1	23280370	VGWYSEMOMRGELR-CQSZACIVSA-N	315.413	3.520	0	50	DHAA	
CCCN(Cc1cccnc1)Cc1cc(Cl)c(O)c(OC)c1	55089327	GXJNRRYTHTVZFE-UHFFFAOYSA-N	320.820	3.861	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)CCCc2cccs2)c1	55284520	NQGFSOOHVBCXPH-OAHLLOKOSA-N	316.470	3.864	0	50	DHAA	
Cc1nsc(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)n1	55327935	FTKXGUHAQHKZCS-CQSZACIVSA-N	316.430	3.648	0	50	DHAA	
Cc1cc(C)c(CN(C)[C@H](C)c2nccs2)c(C)c1CO	55359271	DLOARPQVMVPZPN-CQSZACIVSA-N	304.459	3.754	0	50	DHAA	
CC[C@H](COC)n1cnc(-c2ccccc2)c1-c1cc(C)n[nH]1	67739882	QHFHYFQQZBFYIX-OAHLLOKOSA-N	310.401	3.846	0	50	DHAA	
CCn1cncc1CNC(=O)c1oc2c(C)c(C)ccc2c1C	77320606	OUQLZKCQZFXFKI-UHFFFAOYSA-N	311.385	3.504	0	50	DHAA	
CCCn1cc(Cn2ccnc2-c2ccc(Cl)s2)cn1	77344274	RPTGTEAMQVRGAN-UHFFFAOYSA-N	306.822	3.920	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2c(Cl)cc(Cl)nc2C1	95774321	MBIVVQQRDPGHDH-UHFFFAOYSA-N	303.189	3.682	0	50	DHAA	
O=C(/C=C/c1ccnc2ccccc12)OCCCc1ccncc1	117568292	KNHWGLQBMJFRLP-BQYQJAHWSA-N	318.376	3.819	0	50	DHAA	
O=C1CCCN1Cc1ccc(CNc2nccc3occc23)cc1	169999003	ICRDUPXTJDDLDX-UHFFFAOYSA-N	321.380	3.562	0	50	DHAA	
COCCC1(CN[C@@H]2CCCc3c(OC)cccc32)CCC1	194915288	OFSQPZQHIZFZPT-QGZVFWFLSA-N	303.446	3.869	0	50	DHAA	
Cc1n[nH]c(C)c1CN1CCCC[C@H]1c1nc2ccccc2[nH]1	215328512	PDZPFNDRHQBTGQ-KRWDZBQOSA-N	309.417	3.630	0	50	DHAA	
COc1ccccc1C[C@@H](C)CC(=O)Nc1scnc1C	225475415	PEBBHIXADSEXIA-LLVKDONJSA-N	304.415	3.668	0	50	DHAA	
O=C(/C=C/c1ccc[nH]1)O[C@@H](c1cccc(F)c1)c1ccccn1	225608389	NQDLQPDKCHVRDG-YXBWYFRISA-N	322.339	3.895	0	50	DHAA	
C[C@H]1CCCCN1C(=O)c1ccc(N[C@H]2CCSC2)cc1	225635742	KSPXXCGCTSRLFY-BBRMVZONSA-N	304.459	3.619	0	50	DHAA	
CCC(=O)N[C@@H]1CCCN(CCc2ccc(C(C)(C)C)cc2)C1	225638343	RYTFVTQFUNEEJP-GOSISDBHSA-N	316.489	3.517	0	50	DHAA	
COC(=O)c1c(Cl)ccc2cnn(Cc3cccc(F)c3)c12	241774046	RMONFYGSNOWBIM-UHFFFAOYSA-N	318.735	3.664	0	50	DHAA	
COCC[C@@H]1CCCCN1CCC(=O)Nc1ccccc1Cl	244712703	KUXTVDXBCAYEIO-AWEZNQCLSA-N	324.852	3.560	0	50	DHAA	
CC(C)n1ccc2c(OCC(=O)Nc3ccccn3)cccc21	252490113	KJMDPDNXZULAMO-UHFFFAOYSA-N	309.369	3.635	0	50	DHAA	
CSc1cccc(C)c1NC(=O)N1CCC[C@@H]1[C@H]1CCCO1	253420941	NMBFTICISRRMRF-ZIAGYGMSSA-N	320.458	3.892	0	50	DHAA	
COCC(C)(C)NC(=O)N(Cc1ccc(SC)cc1)C1CC1	534657435	VOAMWXNHJUJRQV-UHFFFAOYSA-N	322.474	3.508	0	50	DHAA	
CC[C@@H](NC(=O)N(C)Cc1ccsc1)c1cc(C)ccn1	584885687	KMEIFOSEKIWOBZ-CQSZACIVSA-N	303.431	3.744	0	50	DHAA	
CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)N1CCCCCC1)(C3)C2	822692532	DPRDMGNIKXBFRA-QXCFHYIPSA-N	305.462	3.501	0	50	DHAA	
O[C@@H](c1ccccc1)[C@H](N[C@@H]1COC2(CCC2)C1)c1ccccc1	850470461	DWJRECHTIXAXPW-ZCNNSNEGSA-N	323.436	3.763	0	50	DHAA	
O=C(Nc1nc2c(s1)CCCC2)N(Cc1ccoc1)C1CC1	929239783	MSTYGDKPMMIBMI-UHFFFAOYSA-N	317.414	3.811	0	50	DHAA	
COC(=O)C1CC(N(Cc2ccccc2)Cc2ccccc2)C1	1857777565	MYIDAJYMGAWLJI-UHFFFAOYSA-N	309.409	3.640	0	50	DHAA	
CC1(C)C[C@@](CC(=O)N2CCCCC2)(c2ccccc2)CCO1	90290	VSIPOELZYBPSLP-HXUWFJFHSA-N	315.457	3.916	0	50	DHAA	
O=C(NCc1ccco1)[C@@H]1CC1(c1ccccc1)c1ccccc1	233540	KLTMBDIVOFXEJE-IBGZPJMESA-N	317.388	3.902	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)cc1	312688	PQVRYUUYYXLQRG-UHFFFAOYSA-N	322.368	3.899	0	50	DHAA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)OCCO2	350614	XKWCSRVVUZIFAD-UHFFFAOYSA-N	323.270	3.729	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)NC(=O)c2cc3ccccc3oc2=O)c1	371608	OSIDHIKSKXXEHW-CQSZACIVSA-N	321.376	3.901	0	50	DHAA	
O=C(O)c1ccc(COc2ccc(Br)cc2)cc1	373761	SBTXPVSBPVKUCV-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
Cc1nc2sc(C(=O)N3CCC(C)CC3)c(N)c2c(C)c1C	1430837	ICKXZMUMKWTVIH-UHFFFAOYSA-N	317.458	3.676	0	50	DHAA	
CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	3547686	URYSNQHVDQJOCB-UHFFFAOYSA-N	301.317	3.643	0	50	DHAA	
CC1=CC[C@H](C(=O)O)[C@H](C(=O)Nc2cccc(Cl)c2C)C1	4662582	LRUGNWKDBAYQGL-NWDGAFQWSA-N	307.777	3.644	0	50	DHAA	
COCCOc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1	4867608	QMRCHAYRSZQDFR-UHFFFAOYSA-N	323.751	3.757	0	50	DHAA	
CC(C)c1ccccc1NC(=O)CN1CCc2ccccc2C1	7782803	KIXXWAOPPLUJBZ-UHFFFAOYSA-N	308.425	3.807	0	50	DHAA	
CSCCCN1CCC[C@H](C(=O)c2ccc(Cl)cc2)C1	11838250	WEFFDNPZKFHSGQ-AWEZNQCLSA-N	311.878	3.988	0	50	DHAA	
Cc1cc(NC(=O)C(C)(C)Oc2ccc(C(C)C)cc2)no1	16605005	JNXSGMFRSRWSOM-UHFFFAOYSA-N	302.374	3.903	0	50	DHAA	
COc1cc(F)ccc1-c1nc2c(cnn2-c2ccccc2)[nH]1	20992665	GBBBQKQTTNYDMH-UHFFFAOYSA-N	308.316	3.563	0	50	DHAA	
CC(C)c1cncnc1N1CCO[C@@H](c2ccc(Cl)cc2)C1	71415586	PYZIYYBDIDIAED-MRXNPFEDSA-N	317.820	3.831	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@@H](CCc2ccc(F)cc2)C1	71575575	RKWZTTIYUVFVMP-INIZCTEOSA-N	301.409	3.702	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)CN(C)C[C@@H]1CCCCO1	126194584	XVHILKDFMPUZRU-INIZCTEOSA-N	318.461	3.558	0	50	DHAA	
COc1ccc(C)cc1NCc1csc([C@H]2CCCO2)n1	134790445	LICCVPUFRAHHGL-OAHLLOKOSA-N	304.415	3.924	0	50	DHAA	
O=C(c1ccn(C2CCCC2)n1)N1CC[C@H](c2ccccc2)C1	151090790	XKTKOCUTRMMGEA-INIZCTEOSA-N	309.413	3.628	0	50	DHAA	
COC1(CNC(=O)N(Cc2ccoc2)C2CCCCC2)CCC1	181800746	DXMXTGDWZIQXNF-UHFFFAOYSA-N	320.433	3.693	0	50	DHAA	
COC[C@@H](NC(=O)Nc1ncccc1C)c1ccc(Cl)cc1	192571230	PFQJMYPWCMTGJR-CQSZACIVSA-N	319.792	3.553	0	50	DHAA	
CC[C@@H](C(=O)O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1	263577668	RRWIKIRPVGHITF-AWEZNQCLSA-N	315.335	3.748	0	50	DHAA	
O=C(Nc1ccccc1Cl)N1CCC[C@@H](c2ccncn2)C1	299781935	XUVLGNINZDDHJW-GFCCVEGCSA-N	316.792	3.542	0	50	DHAA	
C[C@H](NCc1c2c(nn1C)CCCC2)c1ccccc1Cl	461105379	ZRJONQWYFQDKEA-LBPRGKRZSA-N	303.837	3.803	0	50	DHAA	
Cc1nc(CNc2cccc([C@H]3CCCC(=O)N3)c2)sc1C	896070387	NIRRMZBMLXQWKQ-OAHLLOKOSA-N	315.442	3.713	0	50	DHAA	
COC[C@@H](N[C@H](C)c1cn(C(C)C)nn1)c1cccc(Cl)c1	926440339	XIRJNJHFCVXJPZ-MLGOLLRUSA-N	322.840	3.551	0	50	DHAA	
Cc1noc(C(C)C)c1NC(=O)NCc1cccc2cccnc12	932867180	ADJNFBDPFYJELC-UHFFFAOYSA-N	324.384	3.976	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1onc(-c2ccccc2)c1C	1529126764	POPCJWSBZCLCDG-UHFFFAOYSA-N	311.341	3.761	0	50	DHAA	
O[C@@H]1CCC[C@]12CCCN(Cc1ccc(-c3cccnc3)cc1)C2	1704337434	YGZKVVUYRACLIA-NHCUHLMSSA-N	322.452	3.876	0	50	DHAA	
Cc1cc(C)c(C(=O)N2CCC(c3ccnc(O)c3)CC2)cc1C	1772818776	LASWNYHFSHRGBQ-UHFFFAOYSA-N	324.424	3.732	0	50	DHAA	
COc1cc(C)c(-c2nccn2CC[C@H]2CCOC2)cc1C	1857716726	QBKCUDFMCRIPPB-HNNXBMFYSA-N	300.402	3.602	0	50	DHAA	
Cc1ccc([C@@H](C)Cc2noc(-c3cnc4n3CCCC4)n2)cc1	1875378693	BKBAOLFSRNSXRX-AWEZNQCLSA-N	322.412	3.924	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(F)c2)cc1Br	308870	CGEXJQBWMOIFRF-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CSc1nnc2c(n1)O[C@H](c1ccccc1)Nc1ccccc1-2	436331	IIFUEPHMJGNWLW-OAHLLOKOSA-N	322.393	3.764	0	50	DHAA	
COC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12	484491	SDKDFNPXXCTYTG-UHFFFAOYSA-N	323.348	3.706	0	50	DHAA	
Clc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1	533266	PNTJEGMMNGQJPY-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
C[C@@H]1CN(C(=S)Nc2ccccc2C(F)(F)F)C[C@@H](C)O1	611362	PDAMPHVPUCYNNK-NXEZZACHSA-N	318.364	3.511	0	50	DHAA	
Nc1nccc(-c2ccccc2OCc2ccc(Cl)cc2)n1	2581758	DPHWYIVYKCHVQS-UHFFFAOYSA-N	311.772	3.958	0	50	DHAA	
CN(C)CCCCOc1ccc(Cl)cc1Br	2825202	JELZPDBZRKPNKD-UHFFFAOYSA-N	306.631	3.823	0	50	DHAA	
C[C@]12CCc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3	3983999	DNJVYWXIDISQRD-IGRKRLTGSA-N	316.441	3.639	0	50	DHAA	endogenous,in-man
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cccc(F)c1C	4512221	JPRRPUGEODEKKV-UHFFFAOYSA-N	310.328	3.745	0	50	DHAA	
Cc1ccc(Nc2nc3ccccc3n3cnnc23)c(Cl)c1	4622478	PZEDTUSCOBZDNT-UHFFFAOYSA-N	309.760	3.983	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@H](O)CN1[C@@H](C)CCC[C@@H]1C	5049983	OUWLRPBCDXCDNQ-OFQRWUPVSA-N	311.853	3.651	0	50	DHAA	
Cc1cc2n(n1)S[C@@H](Nc1cc(Cl)ccc1Cl)N2	13132464	BFJXOMJAHMJFPO-NSHDSACASA-N	301.202	3.816	0	50	DHAA	
CCCc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cs1	13327504	FIBZNTXCGDAMFG-UHFFFAOYSA-N	303.383	3.724	0	50	DHAA	
CC(C)(C)c1ccc(OCCCCN2CCNCC2)c(Cl)c1	20272688	JHWYNSLEHKFNBJ-UHFFFAOYSA-N	324.896	3.702	0	50	DHAA	
Cc1cc(C)c(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(C)c1	21806862	MDZSAKFBGDTSAV-UHFFFAOYSA-N	311.307	3.616	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)Cc1ccc(Cl)nc1	55271128	HOWMDRQDEUQCKY-UHFFFAOYSA-N	320.824	3.782	0	50	DHAA	
CC(C)C(=O)Nc1cccnc1-c1ccc(-c2ccn[nH]2)cc1	65394586	JOUSHZKUQOGKFM-UHFFFAOYSA-N	306.369	3.733	0	50	DHAA	
CCCCN(C)Cc1ccc(C(=O)Nc2c(C)noc2C)cc1	65507920	LPKHDFUCTAQWLG-UHFFFAOYSA-N	315.417	3.776	0	50	DHAA	
Cc1nc[nH]c1-c1nccn1-c1ccc(Nc2ccccc2)nc1	72420229	LBEKFEJVOHQXIX-UHFFFAOYSA-N	316.368	3.709	0	50	DHAA	
CC(C)c1ccccc1NC(=O)N1C[C@@H](N(C)C)[C@H](C(C)C)C1	92036938	VYRNYDNBGHMJQF-FUHWJXTLSA-N	317.477	3.860	0	50	DHAA	
Oc1ccc2ccc(O)c(Br)c2c1Br	94568768	QZBCXYVRBUFFBG-UHFFFAOYSA-N	317.964	3.776	0	50	DHAA	
Cc1cccc([C@H]2CCCN(C(=O)Nc3cccnc3F)C2)c1	96148315	WILMBXYOCAHGKF-HNNXBMFYSA-N	313.376	3.941	0	50	DHAA	
O=C1Nc2ccccc2/C1=C/NCc1ccccc1C(F)(F)F	100523134	LOBZGOFWKDAZPE-RAXLEYEMSA-N	318.298	3.788	0	50	DHAA	
C[C@@H]1C2=C([C@H]3C=C[C@H]2C3)[C@H](C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	104295433	NLYVLLZNYMZTKX-JGNSAKODSA-N	319.404	3.581	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)Nc1ccc(C(C)(C)C)nn1	122213055	JIXQOGRRBIUGLT-UHFFFAOYSA-N	315.377	3.592	0	50	DHAA	
CNC(=O)c1ccc(CNc2cc(-c3ncco3)ccc2C)cc1	157115675	BVZGILUOLIISFS-UHFFFAOYSA-N	321.380	3.622	0	50	DHAA	
CC1(C)[C@H](NC(=O)Nc2cccc(C(F)F)c2)[C@H]2CCO[C@H]21	230201907	HWYZIGKQLZHRMI-JHJVBQTASA-N	310.344	3.559	0	50	DHAA	
C[C@H]1C[C@@H](N)CCN1C(=O)c1ccc(-c2ccc(F)cc2)s1	237523876	SRWLELUVGURBRO-FZMZJTMJSA-N	318.417	3.506	0	50	DHAA	
COc1ccc([C@@H]2OC[C@@]3(CO)[C@@H](C)C=C(C)[C@H]2[C@@H]3C)cc1	239403018	RJYHUHMMBLCXKJ-ZENYQMPMSA-N	302.414	3.594	0	50	DHAA	
c1ccc2[nH]c([C@@H]3CCCN(C4CCSCC4)C3)nc2c1	244874583	XDQRLZSXTPBMNR-CYBMUJFWSA-N	301.459	3.638	0	50	DHAA	
CC(C)[C@H](NCCSC(C)(C)C)c1nnc2ccccn12	252491808	LTRYPENVJNSGGR-AWEZNQCLSA-N	306.479	3.548	0	50	DHAA	
CCN(C[C@@H]1CCOC1)C(=O)[C@H]1C[C@H]1c1ccc2ccccc2c1	252517562	LNJDRUSGCCXBJL-YSSFQJQWSA-N	323.436	3.828	0	50	DHAA	
CCC1(O)CCN(C(=O)C[C@H](c2ccccc2)C(C)C)CC1	266196831	VKZTYWKAGFNWSK-KRWDZBQOSA-N	303.446	3.580	0	50	DHAA	
O=C(Nc1cnns1)N(Cc1ccsc1)C1CCCC1	299801385	XJLCBFCOBXNREA-UHFFFAOYSA-N	308.432	3.576	0	50	DHAA	
FC(F)Cn1cc(CN[C@H]2CCc3sc(Cl)cc32)cn1	353573305	KRFDGCPFDVQFFQ-JTQLQIEISA-N	317.792	3.640	0	50	DHAA	
CO[C@H]1CN(C(=O)Nc2ccc3occ(C)c3c2)CC[C@@H]1C	408253980	BDFKXWONRCGORJ-ZBEGNZNMSA-N	302.374	3.630	0	50	DHAA	
CC(=O)N(Cc1ccccc1Br)c1cncc(C)c1	408515723	UGZNVETXCCGCSJ-UHFFFAOYSA-N	319.202	3.706	0	50	DHAA	
Cc1ccc([C@H](O)c2ccccn2)cc1NC(=O)C1(C)CCC1	408516725	SOURJCUOHIQISX-KRWDZBQOSA-N	310.397	3.600	0	50	DHAA	
CSCCCNC(=O)c1ccc(-c2ccc(C)nc2C)cc1	426387210	DLICFJUNFFXNDO-UHFFFAOYSA-N	314.454	3.848	0	50	DHAA	
O=C(NCc1cnc[nH]1)C1(c2ccc(Cl)cc2)CCCCC1	443373766	NOBPDQNGHKYODR-UHFFFAOYSA-N	317.820	3.581	0	50	DHAA	
Cc1cc(F)ccc1N1CCC(NCC[C@@H]2CCCOC2)CC1	534667429	MXHFBRHVKQKPMU-INIZCTEOSA-N	320.452	3.509	0	50	DHAA	
CC(C)(C)c1ccc(OCc2nc([C@]3(C)CCCO3)n[nH]2)cc1	822306783	XMQUERPMLRBOPF-SFHVURJKSA-N	315.417	3.707	0	50	DHAA	
c1cncc([C@@H]2C[C@@H](NC[C@@H]3CCc4ccccc43)CCO2)c1	894735521	BZFCTFFNNWJWJH-QRFRQXIXSA-N	308.425	3.621	0	50	DHAA	
c1ccc2c(N3CCC[C@@H](c4n[nH]c(C5CC5)n4)C3)ccnc2c1	1336569434	MINKPYALJOYQBI-CQSZACIVSA-N	319.412	3.614	0	50	DHAA	
CCCC[C@H](CCC)CNC(=O)c1nn(C)c2c1CCCC2	1457713709	DNHDBLWIZOTRMS-AWEZNQCLSA-N	305.466	3.635	0	50	DHAA	
C[C@@H](Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1	1616037071	FKSCQOXPOSSZPR-OAHLLOKOSA-N	313.397	3.821	0	50	DHAA	
CC1(C)C[C@@](C)(c2ccccc2)c2cc(F)cc3c2N1C(=O)C3=O	1738810655	NGRGESWBEPIDQL-FQEVSTJZSA-N	323.367	3.843	0	50	DHAA	
CCn1cnc(Cn2ccnc2-c2cc(F)ccc2Cl)c1	1857714519	CIEIHLLRAJCGLH-UHFFFAOYSA-N	304.756	3.607	0	50	DHAA	
Cc1nc2c([nH]1)CN(Cc1ccc(-c3ccccc3F)o1)CC2	2325720036	BJCHNPRQFLNQMK-UHFFFAOYSA-N	311.360	3.676	0	50	DHAA	
CC(C)(C(=O)N1CCCc2occc2C1)c1ccc(F)c(F)c1	2325773536	RSUUTBSEDYVAKV-UHFFFAOYSA-N	319.351	3.810	0	50	DHAA	
C[C@H](NCc1ccc2[nH]ccc2c1)c1ncn(-c2ccccc2)n1	2325858321	IJYVSJZKCZORPM-AWEZNQCLSA-N	317.396	3.599	0	50	DHAA	
Cn1c(C(=O)NCc2cccc3ncsc23)cc2ccccc21	2356144966	URCPKRAJEURDKG-UHFFFAOYSA-N	321.405	3.718	0	50	DHAA	
C[C@@H]1C[C@@H]2c3cccc(C(=O)O)c3C(=O)N2c2ccc(F)cc21	209371	BRWSLDOWDJZBNC-RFAUZJTJSA-N	311.312	3.733	0	50	DHAA	biogenic
O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccco1	351454	RANDRDYHGUNYGQ-UHFFFAOYSA-N	312.369	3.548	0	50	DHAA	
Cc1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1	451036	PUHJIIPQDCJHFW-UHFFFAOYSA-N	318.829	3.704	0	50	DHAA	
CC(C)(C)C(=O)N[C@@H](Nc1ccco1)C(Cl)(Cl)Cl	2546470	NSGNSEMYYMFODS-MRVPVSSYSA-N	313.612	3.550	0	50	DHAA	
CN(C)c1ccc(C(=O)[C@@H](O)c2ccc(C(C)(C)C)cc2)cc1	4007935	SFMNUAWELJDMDE-SFHVURJKSA-N	311.425	3.966	0	50	DHAA	
O=C1c2ccccc2C(=O)N1c1nc(-c2ccccc2)cs1	4076662	VBVNHQZHMQAACS-UHFFFAOYSA-N	306.346	3.611	0	50	DHAA	
Fc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1	9301148	LRHLPJIKXHATSU-UHFFFAOYSA-N	305.316	3.698	0	50	DHAA	
CCOCCOc1ccc(C(=O)Nc2c(C)cccc2C)cc1	9819052	RNBMPLDVLLLOLM-UHFFFAOYSA-N	313.397	3.971	0	50	DHAA	
Cc1cc2c(c(-c3ccccn3)c1)O[C@H](CNC(=O)C(C)(C)C)C2	11966530	UOARVDIQGYIYPW-HNNXBMFYSA-N	324.424	3.523	0	50	DHAA	
O=C(N[C@@H]1CCCN(CC2CCCCC2)C1)c1cccs1	14963036	PCVHXUWNBGHWID-OAHLLOKOSA-N	306.475	3.523	0	50	DHAA	
CCCN1CN(c2ccccc2)C(=S)N(c2ccccc2)C1	19899413	NSEDTHMVZBDPLS-UHFFFAOYSA-N	311.454	3.925	0	50	DHAA	
Fc1ccc(-c2ccc(NCc3ccc4c(c3)OCO4)nn2)cc1	20721014	QMCVLQMTPGVVJB-UHFFFAOYSA-N	323.327	3.624	0	50	DHAA	
CC[C@@H](c1ccc(OC)cc1)N(C)c1ncnc2oc(C)nc12	67871907	UAKONZPVMNIYJX-AWEZNQCLSA-N	312.373	3.522	0	50	DHAA	
c1ccc(OCc2noc(-c3ccc(-c4ccc[nH]4)nc3)n2)cc1	72126718	PCGWJEVEBFMIGW-UHFFFAOYSA-N	318.336	3.706	0	50	DHAA	
Cc1ccsc1C(=O)N1CCCC[C@@H]1CCn1ccnc1C	77505207	XOTLOCRIZIBQMK-OAHLLOKOSA-N	317.458	3.646	0	50	DHAA	
O=C(O)C[C@H]1CCCCN1Cc1ccc(OC2CCCC2)cc1	97759345	CQFVAVVROHRQMJ-MRXNPFEDSA-N	317.429	3.837	0	50	DHAA	
Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C3CCCC3)[C@H]2C1=O	101127826	OMWHWNXMGRTOLH-STEAMIEHSA-N	319.404	3.787	0	50	DHAA	
Cc1[nH]c2c(C(=O)N(C)[C@@H]3CCOC(C)(C)C3)cccc2c1C	244633498	GECIGBBRZJQIKF-CQSZACIVSA-N	314.429	3.814	0	50	DHAA	
CCN(CC(F)F)C(=O)c1ncccc1Oc1ccccc1	253392972	OABMXMOJJQCZCB-UHFFFAOYSA-N	306.312	3.601	0	50	DHAA	
Cc1cnccc1C(=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21	299763784	RUZOAXWRPFHZKX-QGZVFWFLSA-N	322.408	3.956	0	50	DHAA	
Cn1ncc(NC(=O)Nc2ccccc2F)c1-c1ccccc1	348160489	YNFOWPKPRDEFSX-UHFFFAOYSA-N	310.332	3.870	0	50	DHAA	
CC1(CS(=O)(=O)N2CCC[C@H]2c2ccco2)CCCCC1	408229160	NOHMTNRTFMJTAU-AWEZNQCLSA-N	311.447	3.717	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)NC2(C3CCCC3)CC2)c(Cl)c1	534675328	RGPFQMQTPWCKGL-UHFFFAOYSA-N	320.820	3.751	0	50	DHAA	
C/C(=C\c1ccc(Cl)cc1)CNC1CCC(C(=O)O)CC1	903988921	LFORTRKAGYUDAM-ZRDIBKRKSA-N	307.821	3.976	0	50	DHAA	
CCN(C(=O)Nc1ccc(-c2ccccc2F)nn1)C(C)C	934949868	SETUVMUYHGNFFN-UHFFFAOYSA-N	302.353	3.545	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)NCc3cncn3C3CC3)cc2)o1	952981530	XWPOTQQSKFNADG-UHFFFAOYSA-N	321.380	3.716	0	50	DHAA	
CCOCc1nc(C)cc(Oc2ccc(-n3cc(C)cn3)cc2)n1	1655377285	IVUHQYQFOABCIF-UHFFFAOYSA-N	324.384	3.608	0	50	DHAA	
CC(=O)NC1(c2noc(-c3ccc(C(C)C)cc3)n2)CCCC1	1875257331	YHBIGQGGPXRZBZ-UHFFFAOYSA-N	313.401	3.765	0	50	DHAA	
Cc1cc(C)cc(NS(=O)(=O)c2coc3ccccc23)c1	1875359504	GFIPPOAOKYNXCW-UHFFFAOYSA-N	301.367	3.850	0	50	DHAA	
C[C@H](N[C@@H](CO)Cc1cccs1)c1cccc2cccnc12	2325773999	QSAJWNPDFMEYFH-DZGCQCFKSA-N	312.438	3.551	0	50	DHAA	
C[C@@H](NCc1cccc(-n2cncn2)c1)c1coc2ccccc12	2325878072	DEEOFQALTYXDBN-CQSZACIVSA-N	318.380	3.864	0	50	DHAA	
O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1ccco1	299345	JKAVNLSUGXDGAZ-UHFFFAOYSA-N	308.289	3.718	0	50	DHAA	
S=C(NCc1ccncc1)Nc1ccc(Cl)c(Cl)c1	372117	ZKMUSVGIIHVYMN-UHFFFAOYSA-N	312.225	3.875	0	50	DHAA	
CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1Cl	445201	FWASQCCBSUIPMI-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1	459388	QQLAJYFBOAHMSU-FMIVXFBMSA-N	320.348	3.646	0	50	DHAA	
CCCc1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1	568120	BHCBMINIBNBATN-VQIMIIECSA-N	313.441	3.730	0	50	DHAA	
Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(F)cc1F	1120178	FUOYJOHIIKHTFH-UHFFFAOYSA-N	306.268	3.615	0	50	DHAA	
O=C(Nc1nnc(CCc2ccccc2)s1)C1CCCCC1	1273578	WRFJDVZWQOUSOI-UHFFFAOYSA-N	315.442	3.842	0	50	DHAA	
CCCCOC(=O)Nc1ccc(I)cc1	1770673	QUUQFRIUSSXXEF-UHFFFAOYSA-N	319.142	3.640	0	50	DHAA	
O=C(COc1ccccc1)Nc1ccc(Cc2ccncc2)cc1	4117161	RWSGSMSGJHKDRH-UHFFFAOYSA-N	318.376	3.690	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)c1cccc(F)c1	4814335	APAQDGVRVSJIJS-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
CN(C)CCC[C@@]1(O)c2ccccc2CSc2ccccc21	6637638	GIGQDDWBWCUOFZ-LJQANCHMSA-N	313.466	3.870	0	50	DHAA	in-vitro
COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1	12382906	NFFPIURIHOQGHR-UHFFFAOYSA-N	305.399	3.619	0	50	DHAA	
COc1ccc2nc(C)cc(Nc3cccc(C(=O)O)c3)c2c1	19702916	HIIKTNLDOPHXLM-UHFFFAOYSA-N	308.337	3.994	0	50	DHAA	biogenic
Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1	19781892	BTNRFFDVLJDJJI-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
CC(C)CC[C@H](C)NC(=O)c1cc(COc2ccccc2)[nH]n1	67726579	RWYKREGWHBXBGO-AWEZNQCLSA-N	315.417	3.543	0	50	DHAA	
CN(Cc1nccs1)C(=O)CCCc1ccc(Cl)cc1	72458871	MAADWQIBIJBGEH-UHFFFAOYSA-N	308.834	3.778	0	50	DHAA	
COc1cccc2cc([C@H](C)N[C@H]3CC[C@H](CO)CC3)oc12	181896759	YPVRDDJUTNTINM-KCQAQPDRSA-N	303.402	3.643	0	50	DHAA	
Oc1nc2ccccc2cc1CNc1cc(C(F)(F)F)ccn1	192149003	FHPUUHFFDIFGOV-UHFFFAOYSA-N	319.286	3.966	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N[C@H]1C[C@@H](C)c2ccccc21	195547283	PPPXBDDUIYXYMO-QFSBIZTOSA-N	311.429	3.885	0	50	DHAA	
COCCN(CC1CC1)C(=O)c1cccc2c(Cl)cccc12	215388148	WKALIYGYLNGWEF-UHFFFAOYSA-N	317.816	3.992	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1Cc1cc(C(C)(C)C)n[nH]1	215901579	QGHAHDCDIKWBJQ-AWEZNQCLSA-N	302.422	3.649	0	50	DHAA	
Cc1csc(CN2CCCCC[C@@H]2C[C@@H](O)c2ccco2)n1	221868017	PDCDDWPMQCJPNE-HUUCEWRRSA-N	320.458	3.913	0	50	DHAA	
CCCCO[C@H](C)C(=O)Nc1ccc(OC(F)F)cc1F	225761102	VBKVKTRXYPKRAD-SECBINFHSA-N	305.296	3.571	0	50	DHAA	
C[C@@H]1CCC[C@@H](OCC(=O)N2CCC[C@]3(CC=CCC3)C2)C1	230212366	FGGWDXDFCWMCID-ZHALLVOQSA-N	305.462	3.931	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@H](C)N[C@H]1CCC[C@H]1CC	252570843	XKFDCSDXMAMYEP-ZNMIVQPWSA-N	304.434	3.581	0	50	DHAA	
CCN(C(=O)c1cscn1)c1ccc(C(F)(F)F)cc1	253392121	OKZNDLAGOSPHLU-UHFFFAOYSA-N	300.305	3.829	0	50	DHAA	
CN(Cc1ccsc1)Cc1cccc(OC2CCNCC2)c1	299785992	OVUVICCRZGADMT-UHFFFAOYSA-N	316.470	3.511	0	50	DHAA	
c1ccc(CC[C@H]2CCCCN2Cc2cnn3cccnc23)cc1	952971606	KPNFJCMJNIHFDS-LJQANCHMSA-N	320.440	3.717	0	50	DHAA	
C[C@H](NC(=O)c1ccc(C(F)(F)F)c(O)c1)c1ccsc1	1297009697	VKOZYBNUWNEOFD-QMMMGPOBSA-N	315.316	3.964	0	50	DHAA	
C=CC(=O)NC[C@H](OCc1ccccc1)c1ccc(Cl)cc1	1338395947	ZRKJNVBIPYIRQS-KRWDZBQOSA-N	315.800	3.900	0	50	DHAA	
CN1CC[C@@](C)(CN(C)Cc2ccc(-c3cccnc3)cc2)C1	1506415912	RGZIJYDYSSZPIA-HXUWFJFHSA-N	309.457	3.522	0	50	DHAA	
CC(C)Cc1cc(C(=O)Nc2cccc(-c3cnc[nH]3)c2)no1	1506419293	YWECELYDVYNVLA-UHFFFAOYSA-N	310.357	3.516	0	50	DHAA	
CN(C)c1ncccc1-c1nc(C2CCCC2)nn1C(C)(C)C	1857673873	MIGHKROHXPHEND-UHFFFAOYSA-N	313.449	3.819	0	50	DHAA	
C=CC(=O)N[C@@H](c1ccccc1)c1ccccc1OC(F)(F)F	1875375196	UURXSCRFJLQBJH-INIZCTEOSA-N	321.298	3.977	0	50	DHAA	
Fc1cccc2nc(Sc3nc4cnccc4s3)[nH]c12	2325855048	FUWBZXYMNLHNQL-UHFFFAOYSA-N	302.359	3.858	0	50	DHAA	
O[C@@]1(c2ccccc2)CCC[C@H]2CN(C3CCSCC3)C[C@H]21	2356136615	BIGBPIDKIXMTRX-KFKAGJAMSA-N	317.498	3.502	0	50	DHAA	
S=C(NCCc1ccccc1)NCCc1ccc(Cl)cc1	306785	OPNWUKVVLFANPX-UHFFFAOYSA-N	318.873	3.589	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@H](O)Cn2cnc3ccccc32)c1	449564	SCAJYLSHWUAYGA-MRXNPFEDSA-N	324.424	3.908	0	50	DHAA	
C[C@@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1	2164626	NYIWXAUAFMKBGT-CYBMUJFWSA-N	309.841	3.726	0	50	DHAA	
CCN(CC)C(=O)c1ccccc1NC(=O)Nc1ccccc1	6701802	OJYDLHBGIXDUNU-UHFFFAOYSA-N	311.385	3.813	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccccc1C(=O)N1CCCCCC1	8556156	BRVOGRSHGUPHIZ-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
Cn1cc(CN2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)cn1	14970249	VMOPWNSVMMUJIX-HNNXBMFYSA-N	319.399	3.543	0	50	DHAA	
CCN1CCN(CCCOc2ccc(C(C)(C)C)cc2C)CC1	20389807	XJUXTGJXWIRMNQ-UHFFFAOYSA-N	318.505	3.699	0	50	DHAA	
C[C@@H](CCc1ccc(O)cc1)NC1CC(C)(C)NC(C)(C)C1	32507756	ZQFJDABVFMZXCU-AWEZNQCLSA-N	304.478	3.612	0	50	DHAA	
CCCCN(Cc1sccc1C)C(=O)[C@@H](C)Cn1cccn1	55073792	YECXBFKDLXQKRY-HNNXBMFYSA-N	319.474	3.718	0	50	DHAA	
CCN(Cc1ccccc1F)C(=O)c1csc(C(C)=O)c1	67847201	PECHPPMXLPPHNN-UHFFFAOYSA-N	305.374	3.752	0	50	DHAA	
CCCOCCN1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1	71752171	PPGDVKCFGPXISE-HNNXBMFYSA-N	318.244	3.793	0	50	DHAA	
O=C(c1ccc2nccn2c1)N1CCCCC[C@H]1c1ccco1	76509613	XUQKJQCDSBQZRX-HNNXBMFYSA-N	309.369	3.685	0	50	DHAA	
CSc1ncccc1C(=O)N1CCCC[C@@H]1c1ccccn1	77354956	KQRREPYHSMYYRB-OAHLLOKOSA-N	313.426	3.566	0	50	DHAA	
C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)N1CCC(OCC2CC2)CC1	170652245	HUBYIENWHRNAPS-PBHICJAKSA-N	322.493	3.802	0	50	DHAA	
Cc1nccc(C2CCN(Cc3cccc4[nH]ccc34)CC2)n1	215606261	JNNJWLXEFOHDSP-UHFFFAOYSA-N	306.413	3.646	0	50	DHAA	
C[C@H](CCO)N(C)C(=O)Nc1cccc(Cc2ccccc2)c1	299771167	UJBMLFGHNIAYFK-OAHLLOKOSA-N	312.413	3.512	0	50	DHAA	
c1ccc2c(c1)OCC[C@H]2c1nc(-c2ccc3nc[nH]c3c2)no1	356998987	ZZUUJDZFAPYXFS-CYBMUJFWSA-N	318.336	3.527	0	50	DHAA	
CN(C(=O)OC(C)(C)C)c1ccc(Cl)nc1Br	498051098	PPHZWRLQWSTPRZ-UHFFFAOYSA-N	321.602	3.869	0	50	DHAA	
CC1(C)CN(C(=O)c2ccc3cccnc3c2)[C@@H]1c1ccncc1	633192388	DMYPIUGSVGEFCW-GOSISDBHSA-N	317.392	3.853	0	50	DHAA	
Cc1ccc(F)cc1C1(c2noc([C@@H]3CCCC[C@@H]3N)n2)CC1	904715651	FDVQHIVUTBRTNT-HIFRSBDPSA-N	315.392	3.582	0	50	DHAA	
CCN(C)CCN(C)C(=O)c1ccc(-c2cccc(F)c2)cc1	952989623	RLWLUGLTGDNWQA-UHFFFAOYSA-N	314.404	3.516	0	50	DHAA	
O=C(O)CCc1cccc(CO)c1-c1ccc(C(F)(F)F)cc1	1875354662	ZXJHKOPVGISMSI-UHFFFAOYSA-N	324.298	3.882	0	50	DHAA	
c1ccc(OCCCSc2nnc(-c3ccco3)o2)cc1	2325717133	QAAGTEONBZLBMM-UHFFFAOYSA-N	302.355	3.891	0	50	DHAA	
O=c1oc(-c2ccc(Br)cc2)nc2ccccc12	79226	FIIDMKOKFYKKMG-UHFFFAOYSA-N	302.127	3.618	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1	173612	MSPPZBOZZQOKGN-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
COc1cc(CNc2ccccc2SC)cc(OC)c1O	279768	QSNJECPGPGPJGE-UHFFFAOYSA-N	305.399	3.743	0	50	DHAA	
O=C(Nc1nc2ccccc2[nH]1)c1ccc(Br)cc1	332762	UYUOVCOCEWUUHB-UHFFFAOYSA-N	316.158	3.578	0	50	DHAA	
COc1cccc(NC(=O)[C@H](C)SCc2ccccc2)c1	444160	BDXUWUPMUXJHDV-ZDUSSCGKSA-N	301.411	3.956	0	50	DHAA	
O=C(O)CCSc1ncnc2sc(-c3ccccc3)cc12	1094886	FSYCCAGLTIXHAB-UHFFFAOYSA-N	316.407	3.925	0	50	DHAA	
COc1cc2c(cc1NC(=O)[C@H]1CCCO1)oc1ccccc12	4195930	SLVHSSYJYBEKCJ-OAHLLOKOSA-N	311.337	3.712	0	50	DHAA	
O=C(O)c1cc(C2CC2)nc2c1c(C1CC1)nn2-c1ccccc1	4294505	JQBBRZLWPLOUEI-UHFFFAOYSA-N	319.364	3.874	0	50	DHAA	
CC(C)c1ccc([C@H](CC(=O)O)N2Cc3ccccc3C2=O)cc1	5522967	PGJQECXMMIIEJK-SFHVURJKSA-N	323.392	3.982	0	50	DHAA	
CCN(Cc1ccccc1)Cc1cc(OC)c(OC)c(OC)c1	5686341	GFMJPIPKRNEOJI-UHFFFAOYSA-N	315.413	3.735	0	50	DHAA	
C[C@@H](Sc1ccc2ccccc2n1)C(=O)Nc1nccs1	11907377	XMPFJYPUNYKBFM-SNVBAGLBSA-N	315.423	3.811	0	50	DHAA	
Cc1occc1-c1nnc2sc(-c3cc4ccccc4[nH]3)nn12	13727456	MYJKCHVVAWFAQM-UHFFFAOYSA-N	321.365	3.903	0	50	DHAA	
CCCN(Cc1ccccc1OC)Cc1ccccc1C(=O)O	55360080	XYEMIFBZITWPRW-UHFFFAOYSA-N	313.397	3.806	0	50	DHAA	
C[C@@H](Cc1cccc(F)c1)NCc1nnc(-c2ccccc2)o1	65373101	IKFVDRFLLDJNMB-ZDUSSCGKSA-N	311.360	3.597	0	50	DHAA	
CC[C@@H](NC(=O)CC1CCN(C)CC1)c1ccc(C)cc1C	71385464	JJHKAKGWSYMJAV-GOSISDBHSA-N	302.462	3.603	0	50	DHAA	
Cc1cc(NC(=O)C2(CN(C)C)CCCCC2)ccc1N(C)C	170595766	AMXZKJRMDMBLJV-UHFFFAOYSA-N	317.477	3.512	0	50	DHAA	
COc1ccc([C@@H](C)Nc2cccc3c2OCCO3)c(F)c1	179999713	PKRQMSSTWKMIDY-LLVKDONJSA-N	303.333	3.779	0	50	DHAA	
CSc1ncccc1C(=O)N1CC[C@@H]1c1ccc(F)cc1	222368934	IASXTYAWZPNHDK-CQSZACIVSA-N	302.374	3.530	0	50	DHAA	
CN(C)c1nnc(SCCSCc2ccccc2)s1	253428713	QZGSKJDPNYOKPC-UHFFFAOYSA-N	311.501	3.630	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc(C(C)=O)c(C)nc1C)[C@H](C)CC	331113227	JIWYURCIVGSTSA-TXEJJXNPSA-N	304.434	3.940	0	50	DHAA	
Fc1ccc(NCc2cccc3cc[nH]c23)cc1-c1nc[nH]n1	630059485	ULSPKQLTAAKOJE-UHFFFAOYSA-N	307.332	3.704	0	50	DHAA	
CC[C@@H](C)c1ccccc1OCC(=O)N1CC(c2ccncc2)C1	952978927	CIQOMZRRYUPATM-OAHLLOKOSA-N	324.424	3.600	0	50	DHAA	
CCc1nccn1C[C@@H](C)NCC1(c2ccccc2)CCCC1	1506398085	UZGBIMHQGDYUAQ-QGZVFWFLSA-N	311.473	3.936	0	50	DHAA	
Cn1cccc1C(=O)Nc1ccc(-c2cccc(F)c2F)cn1	1506425660	MNSLVXIDIWLCLA-UHFFFAOYSA-N	313.307	3.618	0	50	DHAA	
Cc1noc(C)c1CN1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529119474	IIRPPRPHQUVXFM-RBUKOAKNSA-N	312.413	3.644	0	50	DHAA	
COc1ccnc(COC(=O)C[C@@H]2CC[C@H](C)[C@@H](C)C2)c1OC	1875332926	RCDYLARENSTRKL-MELADBBJSA-N	321.417	3.604	0	50	DHAA	
CC1(C)CN(Cc2cnn(C3CCCCC3)c2)C(C)(C)CO1	2325793493	WUUJKYRWHPUCFA-UHFFFAOYSA-N	305.466	3.778	0	50	DHAA	
O=C1CCc2ccccc2CN1Cc1ccc(OC(F)F)cc1	2356164693	CTPKMRGXXRSFMA-UHFFFAOYSA-N	317.335	3.763	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)cc1	29279	AGKBBSKYTPJYRL-UHFFFAOYSA-N	309.287	3.895	0	50	DHAA	
C[C@H]1C[C@H]2c3cccc(C(=O)O)c3C(=O)N2c2ccc(F)cc21	209366	BRWSLDOWDJZBNC-VFZGTOFNSA-N	311.312	3.733	0	50	DHAA	biogenic
Cc1ccc(F)cc1NC(=O)CSc1nc2ccccc2[nH]1	469475	TYGWNCSOKBVYJQ-UHFFFAOYSA-N	315.373	3.741	0	50	DHAA	
CCCCOc1ccc(C(=O)NCc2ccccc2F)cc1	2870303	ROQFDZJZSAMUBO-UHFFFAOYSA-N	301.361	3.935	0	50	DHAA	biogenic
Fc1ccccc1N1CCN(C2C3CC4CC(C3)CC2C4)CC1	3683521	IWIQBZBCHIRSFF-UHFFFAOYSA-N	314.448	3.772	0	50	DHAA	
c1ccc(C(c2ccccc2)c2noc(C3CCNCC3)n2)cc1	4216270	CPRQKDVHUSKGTQ-UHFFFAOYSA-N	319.408	3.717	0	50	DHAA	
CC1=CC[C@H]2C(=O)N(CC34CC5CC(CC(C5)C3)C4)C(=O)[C@H]2C1	4698253	ZZNPGQANDYFMNC-YXYZJKKLSA-N	313.441	3.544	0	50	DHAA	
CN1CCC(N(C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1	5047889	VRVZELVHQKOTEG-UHFFFAOYSA-N	316.232	3.551	0	50	DHAA	
CC(C)c1ccc(NC(=S)N[C@H](C)CN2CCCCC2)cc1	5807925	WAECPGBPGOHGFZ-OAHLLOKOSA-N	319.518	3.971	0	50	DHAA	
CCc1cccc(C)c1NC(=O)c1nnn(-c2ccccc2)c1C	11690166	TWAFKYQYNUSYFH-UHFFFAOYSA-N	320.396	3.699	0	50	DHAA	
Cc1ccccc1[C@H](CC(=O)N1CCC(O)CC1)c1ccccc1	12439503	IICIKMPGSDHRID-HXUWFJFHSA-N	323.436	3.500	0	50	DHAA	
CCc1ccc(O[C@@H](C)C(=O)Nc2cc(C(C)(C)C)on2)cc1	13327917	ZXXZJOQTCKVUTP-LBPRGKRZSA-N	316.401	3.941	0	50	DHAA	
COc1ccccc1CCNC(=O)c1oc2ccccc2c1C	13327943	JQDZINUDHQPDIR-UHFFFAOYSA-N	309.365	3.722	0	50	DHAA	
Cn1cc(CN2CCC[C@H](CCc3ccc(F)cc3F)C2)cn1	14952429	XETJDGVDXPQSIJ-CQSZACIVSA-N	319.399	3.543	0	50	DHAA	
Cc1nc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)co1	22538189	JOLNJKQVQQJOED-UHFFFAOYSA-N	304.655	3.908	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cc(F)ccc2C)c1	55060704	IQATYHVLGUJGRT-CQSZACIVSA-N	300.377	3.541	0	50	DHAA	
CCOc1ccccc1CN(CC)Cc1cccc2c1OCO2	55387211	BUYIJDBZHNTNGM-UHFFFAOYSA-N	313.397	3.836	0	50	DHAA	
COC(=O)c1ccc(Br)cc1OCc1ccccc1	65337425	SNTOIDUPMITSEP-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	in-vitro
Cc1cc(C)n(-c2cccc(CN(C)Cc3ccccn3)c2)n1	65452889	GVKUMAGXFCLRCT-UHFFFAOYSA-N	306.413	3.516	0	50	DHAA	
O=C(NCc1ccccc1-n1ccnc1)c1sccc1Cl	67947021	SBSVFSOPCNMTKA-UHFFFAOYSA-N	317.801	3.517	0	50	DHAA	
Clc1ccc(OC2CCN(Cc3ccncc3)CC2)cc1	72153387	CEBQZSFRADXUAC-UHFFFAOYSA-N	302.805	3.778	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)Nc1ccc(C(C)=O)cc1	72159190	QZSDEEFHYNDNSJ-KRWDZBQOSA-N	318.417	3.702	0	50	DHAA	
O=C(CC1CCCC1)Nc1ccc(OC[C@@H]2CCCO2)cc1	72442031	YRRXHGIRIVZDJL-KRWDZBQOSA-N	303.402	3.763	0	50	DHAA	
Cc1nc(-c2c(-c3ccccc3)ncn2[C@@H](C)CC(=O)O)co1	91624618	SEZYTAMIHUGVDL-NSHDSACASA-N	311.341	3.549	0	50	DHAA	
O=C(O)[C@H](c1ccc(C2CCCC2)cc1)N1CCSCC1	95375983	JRCFHKHNHWLPEO-INIZCTEOSA-N	305.443	3.519	0	50	DHAA	
CC(C)c1ccc([C@H](C)N2CCO[C@H](C(=O)C3CC3)C2)cc1	170607204	QFTINGOVVRYVEE-KSSFIOAISA-N	301.430	3.551	0	50	DHAA	
Cc1ccc(C(C)C)c(O[C@H](C)C(=O)Nc2cn(C)nc2C)c1	172771350	LLPCPAXZZJBZDT-CQSZACIVSA-N	315.417	3.566	0	50	DHAA	
COc1ccc2c(c1)[C@H](NCc1cscn1)CCCS2	187903396	JVNXZLDGBITAAY-CQSZACIVSA-N	306.456	3.869	0	50	DHAA	
CC1(C)CCCC[C@@H]1C(=O)NCc1nc(C(F)(F)F)cs1	194177798	BPDSWHBJSXUBMF-SECBINFHSA-N	320.380	3.995	0	50	DHAA	
CCCCc1ccc(CN2CCC[C@@H](N3CCCC3=O)C2)s1	216227981	UHOBFPKCYRLLPX-OAHLLOKOSA-N	320.502	3.678	0	50	DHAA	
Oc1cccc(CC[C@@H]2CCCCN2CCc2ccccn2)c1	244811401	SBZQFCGHEUPQEX-IBGZPJMESA-N	310.441	3.817	0	50	DHAA	
C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)c1cnc2ccsc2c1	247933230	CFGSVLUNCTZOHA-GDJRKYJOSA-N	302.443	3.760	0	50	DHAA	
COc1ccc(N[C@@H](C)c2coc(C)n2)c(Br)c1	252488208	INKZQSRDNVGSTD-QMMMGPOBSA-N	311.179	3.927	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCCC[C@H]2CCCC[C@H]21	252550616	SVJJAVSJOMGZCU-UKRRQHHQSA-N	302.418	3.738	0	50	DHAA	
CC(C)Oc1ccc([C@@H](C)NCCn2ccnc2)cc1Cl	284461672	TXOIAXMEJDXCLE-CYBMUJFWSA-N	307.825	3.675	0	50	DHAA	
Cc1cc(NC2CC(c3cc(F)cc(F)c3)C2)ccc1C(N)=O	377621115	GLFFJZKLTFGJJL-UHFFFAOYSA-N	316.351	3.730	0	50	DHAA	
CC(C)N1CC[C@H](N2C[C@H](c3ccccc3)c3ccccc32)C1=O	444787543	XJUAJWRDZSBLOS-QUCCMNQESA-N	320.436	3.648	0	50	DHAA	
C[C@H](NC(=O)N[C@@H]1COc2ccccc21)C1CCC(F)(F)CC1	847303554	VAMZWZUZTKQEHB-SMDDNHRTSA-N	324.371	3.633	0	50	DHAA	
CCc1ccc(-c2noc([C@H](C)OCc3ccncc3)n2)cc1	864090944	GQWIAIMDZQUFKY-ZDUSSCGKSA-N	309.369	3.972	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1cc2c(C)cccn2c1	935125047	SCKOGWLGBMTHQM-MRXNPFEDSA-N	322.412	3.565	0	50	DHAA	
Cc1cc(O)nc(CN[C@@H](c2ccc(F)c(Cl)c2)C2CC2)n1	1460110821	IHTDFUPUUNMQFQ-MRXNPFEDSA-N	321.783	3.524	0	50	DHAA	
CCCC(=O)Nc1ccc(OC[C@@H]2CCSC2)c(C(C)=O)c1	1616041537	ZKJKVGYQFPFRIU-ZDUSSCGKSA-N	321.442	3.760	0	50	DHAA	
COc1cccc(NC(=O)N2CCC[C@]3(CCC[C@H]3OC)C2)c1	1704300241	XCJZSRCVYCZPPG-SJLPKXTDSA-N	318.417	3.508	0	50	DHAA	
CC(C)CCc1nc(-c2ncn(C(C)C)n2)n([C@H](C)C(C)C)n1	1875348218	JJXXZCLCPPWKOO-CQSZACIVSA-N	318.469	3.923	0	50	DHAA	
CC(C)CCOc1ccc(NC(=O)C2=C(C(=O)O)CCC2)cc1	1875354128	AORXZJSGOLOYTL-UHFFFAOYSA-N	317.385	3.615	0	50	DHAA	
Fc1ccccc1COc1ccc(-c2nc(C(F)F)no2)cn1	2325873733	RLBKNSXXKMWONL-UHFFFAOYSA-N	321.258	3.787	0	50	DHAA	
CCOc1ccc(CC(=O)Nc2ccc(F)cc2)cc1OCC	72313	MXTOQKFKOZRSFS-UHFFFAOYSA-N	317.360	3.804	0	50	DHAA	
COc1c(Cl)ccc(Cl)c1C(=O)NCCc1ccccc1	94904	YGSCVMVTJZVZGL-UHFFFAOYSA-N	324.207	3.975	0	50	DHAA	biogenic
CC(C)(C)c1ccc(OCC(=O)c2ccc(O)cc2O)cc1	137308	JFZTZYFOFIIATR-UHFFFAOYSA-N	300.354	3.657	0	50	DHAA	
Cc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)n1C	235587	GRPMGPRDFRNCPX-UHFFFAOYSA-N	323.421	3.766	0	50	DHAA	
Cc1nn2c(N)cc(-c3ccccc3)nc2c1-c1ccccc1	305010	AOKDUJNTZSRKID-UHFFFAOYSA-N	300.365	3.954	0	50	DHAA	
Cc1cc(Cl)c(OCCn2ccnc2)c(Br)c1	312234	RWMDMPWWLFFVKE-UHFFFAOYSA-N	315.598	3.686	0	50	DHAA	
COc1ccc(CCCC(=O)Nc2ccccc2OC)c(C)c1	315317	HBGYFQZZYWQEAK-UHFFFAOYSA-N	313.397	3.974	0	50	DHAA	
Cc1ccc2c(c1)CCCN2C(=O)c1cc2ccccc2oc1=O	1052231	LRHVNEJHGBUAHD-UHFFFAOYSA-N	319.360	3.694	0	50	DHAA	
O=C(NCc1ccccc1)c1cccnc1Nc1ccccc1	1340523	GXQUOPHVPAXEKM-UHFFFAOYSA-N	303.365	3.755	0	50	DHAA	
CC(C)(C)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3	2883609	UOUSVOLPRYKHCC-UHFFFAOYSA-N	300.354	3.623	0	50	DHAA	biogenic
COc1cc(C=O)ccc1OCCCOc1ccccc1C	2985435	QIYZREMXBDBBHV-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
CCCCOc1ccccc1NS(=O)(=O)c1ccc(F)cc1	3073518	VJITYVRAXLZJNG-UHFFFAOYSA-N	323.389	3.805	0	50	DHAA	
COc1ccc(-c2csc(NC(=O)C(C)(C)C)n2)cc1OC	3236298	JKOVLWNOVWVTTR-UHFFFAOYSA-N	320.414	3.812	0	50	DHAA	
Cc1ccc2nc(-c3cccc(Br)c3)oc(=O)c2c1	4105133	MUPJPEHAWJRAFD-UHFFFAOYSA-N	316.154	3.926	0	50	DHAA	
CCOc1ccccc1NC(=O)C(=O)c1c(C)[nH]c2ccccc12	4163659	GOXBIVBHSFQZLI-UHFFFAOYSA-N	322.364	3.696	0	50	DHAA	
O=C1N[C@@H](c2ccc(Cl)cc2)Nc2sc3c(c21)CCC3	5241199	HWCIBADVEGRJGX-CYBMUJFWSA-N	304.802	3.744	0	50	DHAA	
CC(=O)[C@H](C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	5729892	PHMNRRVOPYEBQP-LBPRGKRZSA-N	324.332	3.522	0	50	DHAA	biogenic
COc1ccc(C=O)cc1CSc1nc2ccc(C)cc2[nH]1	5818418	UBEUNWQGBBYZRF-UHFFFAOYSA-N	312.394	3.985	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(C(=O)c3ccccn3)C2)c1	12049308	GKKOMLKZNPDPSX-QGZVFWFLSA-N	324.424	3.575	0	50	DHAA	
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1Br	13218513	NPTZJKJXQYJHMW-UHFFFAOYSA-N	316.158	3.578	0	50	DHAA	
Cn1ccnc1/C=C(/OC(=O)c1ccccc1)c1ccccc1	20428509	CJRAOBUIJFBYMK-SAPNQHFASA-N	304.349	3.775	0	50	DHAA	
c1cncc([C@H]2CCCCN2Cc2ccc3c(c2)OCCO3)c1	22078439	TYVLUXFYNPKKEL-QGZVFWFLSA-N	310.397	3.580	0	50	DHAA	
COc1ccc2c(c1)C[C@H](c1nc(-c3cccs3)no1)CO2	32561756	OGOCFQGERVMJFH-NSHDSACASA-N	314.366	3.525	0	50	DHAA	
O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc(F)cc1	36359286	DYDQGDKKECDJAS-UHFFFAOYSA-N	323.249	3.973	0	50	DHAA	
CN(C)[C@H](C(=O)O)c1cccc2c1Sc1ccccc1S2	55225964	DTEOQYRVEJZXAY-AWEZNQCLSA-N	317.435	3.990	0	50	DHAA	
CCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C(C)(C)C	72117542	NJVQCIQNOVPJBW-CYBMUJFWSA-N	313.401	3.511	0	50	DHAA	
Oc1c(Br)nc(Cl)c(Cl)c1Br	74937902	ZGYANUDOWXOVGB-UHFFFAOYSA-N	321.783	3.619	0	50	DHAA	in-vitro
Cc1ccsc1C(=O)N1CCCN(c2ccc(F)cc2)CC1	77517291	HZICUBZXJKWBKZ-UHFFFAOYSA-N	318.417	3.548	0	50	DHAA	
Cn1cc(CN(Cc2ccccc2C(F)(F)F)C2CC2)cn1	97480073	XRSRXZAOLRTPLX-UHFFFAOYSA-N	309.335	3.604	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H](Oc2ccnc(Cl)c2)C1	113281105	QPZCZRRXDONFPB-GFCCVEGCSA-N	312.797	3.513	0	50	DHAA	
C[C@H]1CCC[C@H]1NC(=O)Nc1nc(-c2ccccc2)ns1	170621653	LFHLAOFUSPUSMD-CMPLNLGQSA-N	302.403	3.515	0	50	DHAA	
CCNC(=O)c1ccccc1NCc1cccc2cccnc12	178273310	YUVAMMNOPINQPZ-UHFFFAOYSA-N	305.381	3.597	0	50	DHAA	
C[C@H](N[C@H](C)c1ccc(-c2ccncc2)cc1)c1nccn1C	183059774	BXRFCZKCOXVGOB-CABCVRRESA-N	306.413	3.894	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)CCn1ccc2ccccc21	184072964	NXXNESSHOSCDPH-UHFFFAOYSA-N	309.369	3.844	0	50	DHAA	
CN(Cc1nc(C2CC2)no1)C[C@]1(c2ccccc2)CC1(C)C	200580185	NUXIKUYFWWNHBL-IBGZPJMESA-N	311.429	3.747	0	50	DHAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1	245265718	HHHRWAHLTOYODF-CAOSSQGBSA-N	323.440	3.705	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)N1CC[C@@H]2CCCC[C@@H]21	252515061	GNSFEGHOVRMYIN-VVLHAWIVSA-N	322.493	3.802	0	50	DHAA	
O=C(CC[C@H]1CCCN1)Nc1ccccc1Cc1ccccc1	261806199	FZPMSTQBKDCUIJ-GOSISDBHSA-N	308.425	3.748	0	50	DHAA	
c1ccc([C@@H]2C[C@H](c3noc(CC4CC4)n3)[C@H]3CCCN23)cc1	299796782	NYLKFFCBDKDDFP-BBWFWOEESA-N	309.413	3.715	0	50	DHAA	
CC[C@H](NC(=O)c1ccncc1Cl)c1nc(C)c(C)s1	299799056	UUXOCBMZEIYWMC-LBPRGKRZSA-N	309.822	3.689	0	50	DHAA	
COCCC1(c2noc([C@@H]3CCCC(F)(F)C3)n2)CCC1	351264157	ZDPZZTIZCNMRAZ-LLVKDONJSA-N	300.349	3.821	0	50	DHAA	
CCc1ccc2occ(C(=O)N[C@H]3C[C@H](C)n4ccnc43)c2c1	456414523	IQNAHXVOUILFKP-NHYWBVRUSA-N	309.369	3.628	0	50	DHAA	
C[C@@H](NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1ccc(F)cc1F	624239261	HCAXIUURZFLAHD-BWACUDIHSA-N	321.371	3.506	0	50	DHAA	
O=C([C@@H]1C[C@]1(F)c1ccccc1)N1CCC=C(c2cccnc2)C1	655077873	VRNVMLXQABABFQ-ICSRJNTNSA-N	322.383	3.582	0	50	DHAA	
Cc1cc(C)nc(CN(C)Cc2cn(C)nc2-c2ccccc2)c1	670449149	PJFHVUVSYXFDCP-UHFFFAOYSA-N	320.440	3.731	0	50	DHAA	
C[C@H](NCC1([S@@](C)=O)CC1)c1cc(Cl)cc(Cl)c1F	692381890	YUULKDVHSHOILZ-WPCRTTGESA-N	324.248	3.694	0	50	DHAA	
C[C@@H](c1cccc(CN(C)CCN2CCCCCC2)c1)N(C)C	823709390	SDHVHEFXCXFGPM-SFHVURJKSA-N	317.521	3.617	0	50	DHAA	
CC(C)[C@H]1N(C(=O)N[C@H]2COc3ccccc32)CC12CC=CC2	826020678	WLCGEULXWOZKNA-DOTOQJQBSA-N	312.413	3.506	0	50	DHAA	
C[C@@H]1C[C@@H](c2cccnc2)N(C(=O)[C@@H]2C[C@]2(C)c2ccccc2)C1	879468647	XTEIPUCWEKHNSQ-PXDUREFJSA-N	320.436	3.969	0	50	DHAA	
CC1(C)OCc2c(N3CC[C@H]4CC[C@@H](C4)C3)nc(Cl)nc21	897027671	OONIVYMQPMSWMB-MNOVXSKESA-N	307.825	3.522	0	50	DHAA	
c1cnc([C@H](CC2CCCCC2)n2cc(C3CCC3)nn2)nc1	899693840	UVUIZXZQBRGWDE-KRWDZBQOSA-N	311.433	3.895	0	50	DHAA	
Cc1cc(C(=O)N(Cc2cccc(Cl)c2)C2CC2)nc(C)n1	952869212	MAWRYBFJGHYCTB-UHFFFAOYSA-N	315.804	3.552	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)CCc1ccccc1F)C2	1704302392	JBRWFTYVXCHAPB-MJGOQNOKSA-N	319.420	3.566	0	50	DHAA	
c1cn(-c2ccc3c(c2)COC3)c(-c2ccc(-c3cc[nH]n3)o2)n1	1772808881	DHWJSVMUMKAHIF-UHFFFAOYSA-N	318.336	3.553	0	50	DHAA	
Cc1nc(NC(=O)Cc2ccccn2)cc(-c2ccccc2)c1C	1857723752	URRHDCGDYGLHIK-UHFFFAOYSA-N	317.392	3.942	0	50	DHAA	
Cc1nc(-c2cccc(NCc3cnc4ccccn34)c2)[nH]c1C	1875279562	XLPAIFYNOJSBAZ-UHFFFAOYSA-N	317.396	3.953	0	50	DHAA	
C=CC(=O)N(Cc1cccc(CC)c1)[C@@H]1CCOC2(CCC2)C1	1875382452	BQQPDKKLHKNHGG-GOSISDBHSA-N	313.441	3.865	0	50	DHAA	
FC(F)(F)[C@@]12C[C@H]1CN(c1cc(-c3ccccc3)cnn1)C2	1875392732	QZDVQMSWUXVHKE-DZGCQCFKSA-N	305.303	3.532	0	50	DHAA	
Fc1ccccc1-c1cccc(CN2CC[C@H](n3cncn3)C2)c1	2325743468	WBKCFANROQYKHG-KRWDZBQOSA-N	322.387	3.531	0	50	DHAA	
Clc1cncc(Cl)c1CNc1nccc2cccnc12	2325855402	XSSYJJGJMNYMHR-UHFFFAOYSA-N	305.168	3.944	0	50	DHAA	
Cc1cccc2c(N3CC[C@](N)(c4ccccc4)C3)nccc12	2325857545	FXZMDUHCRZMBRX-HXUWFJFHSA-N	303.409	3.608	0	50	DHAA	
O=C(Nc1ccccc1N1CCOCC1)c1cc2ccccc2o1	203524	OUVJPYYMYYWUDE-UHFFFAOYSA-N	322.364	3.522	0	50	DHAA	
CCOc1ccccc1NS(=O)(=O)c1cc(C)c(C)cc1C	310580	AXRCJOOFHVKNQH-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
Cc1ccc(C(=O)C[C@H](C(=O)O)c2cn(C)c3ccccc23)cc1	384264	OBLFEDIZUACLAQ-INIZCTEOSA-N	321.376	3.928	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCC[C@@H](C)C3)ccc12	1459381	MSBWYWCPQLRZOO-LLVKDONJSA-N	316.426	3.530	0	50	DHAA	
COc1ccc(OCCCC(=O)Nc2ccccc2F)cc1	1778226	SDMNAUMRGPQBHE-UHFFFAOYSA-N	303.333	3.632	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccc(F)cc2)on1	3907612	WAPZMWBQCGLTIV-TXEJJXNPSA-N	302.349	3.884	0	50	DHAA	
Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1C	3908315	HNPRPWPPVORLIW-UHFFFAOYSA-N	308.337	3.916	0	50	DHAA	
O=C1C=C(N2CCCC[C@@H]2c2cccnc2)C2(CCCCC2)O1	3999507	NVFHQMKDKYZVJZ-MRXNPFEDSA-N	312.413	3.752	0	50	DHAA	biogenic
O=Cc1cccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1	4201581	KWNUDGOWSQLKNZ-UHFFFAOYSA-N	324.163	3.823	0	50	DHAA	
C[C@H]1C(c2ccc(Cl)cc2)=[N+]([O-])[C@](C)(c2ccccc2)N1O	4819964	FLUZNXLMFXJQIA-YVEFUNNKSA-N	316.788	3.606	0	50	DHAA	
CCCC(=O)[C@@H](n1ccc2ccccc21)n1nnc2ccccc21	5308046	LRAOSLMPLOWSMS-IBGZPJMESA-N	318.380	3.802	0	50	DHAA	
COc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1	9062778	GHZDLPVAVLQUAL-UHFFFAOYSA-N	324.424	3.546	0	50	DHAA	
Cc1oc(-c2cc(F)cc(F)c2)nc1CN(C)C1CCOCC1	11879658	JOBSXKRZRSBQNR-UHFFFAOYSA-N	322.355	3.539	0	50	DHAA	
CC(C)c1ccc(NC(=O)N2CCN(c3ccccn3)CC2)cc1	13325367	UWAKJKCVAYLAME-UHFFFAOYSA-N	324.428	3.559	0	50	DHAA	
CCc1ccc(CN2CCN(Cc3ccccc3OC)CC2)cc1	19788327	ZUIVCYPWEZROSZ-UHFFFAOYSA-N	324.468	3.575	0	50	DHAA	
Oc1cccc([C@H](O)CNCc2c(Cl)cccc2Cl)c1	57354887	FSRDJXXZGAOXAK-OAHLLOKOSA-N	312.196	3.522	0	50	DHAA	
NC[C@H]1Cc2cc(-c3ccc4ccccc4n3)cc(Cl)c2O1	67833613	YUVZPUJVDDYQQP-CQSZACIVSA-N	310.784	3.817	0	50	DHAA	
Cc1cccc2cc(CN3CC[C@H](c4ccccc4)C3)c(=O)[nH]c12	67871850	OAZIFCCZBWXUEW-SFHVURJKSA-N	318.420	3.826	0	50	DHAA	
CC[C@@H](NC(=O)CC1CCN(C(C)C)CC1)c1ccc(F)cc1	95357564	QNAAMJLVTATMGP-GOSISDBHSA-N	320.452	3.904	0	50	DHAA	
C[C@H](N[C@@H](C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	121772642	FXYRHWCUSKNIAC-RYUDHWBXSA-N	313.353	3.556	0	50	DHAA	
CC[C@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(F)cc1F	124851128	PHXPAXABWGUKAX-DLBZAZTESA-N	309.331	3.878	0	50	DHAA	
Fc1ccc(CCNc2ncnc3cccc(F)c23)c(F)c1	170625952	UGJUVBNXRKBAHU-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
COCCOCCN[C@@H]1CCCc2c(Cl)sc(Cl)c21	170669646	XYZLYVAWXRMMRM-SNVBAGLBSA-N	324.273	3.685	0	50	DHAA	
COCc1ccc(-c2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)cc1	190392784	MCRJCBZWTAPGPE-GJZGRUSLSA-N	316.401	3.802	0	50	DHAA	
CN(C(=O)C1(c2ccc(Cl)cc2)CC1)C1CCSCC1	244872806	WEQVALLSZMWVKB-UHFFFAOYSA-N	309.862	3.726	0	50	DHAA	
Cc1[nH]c(C=O)cc1C(=O)N1CCc2ccc(C(C)(C)C)cc2C1	253408035	STDAJEDYGLFNNE-UHFFFAOYSA-N	324.424	3.632	0	50	DHAA	
O=C(C[C@@H]1CC1(F)F)NCC1(c2ccccc2F)CCCC1	534641635	LXACPDPIJSBSRO-GFCCVEGCSA-N	311.347	3.799	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)C(=O)NCCSC(C)C	534649897	FKHFGLCHIILDNP-CYBMUJFWSA-N	310.463	3.539	0	50	DHAA	
O=C(O)CCCC(=O)Nc1ccc(Oc2cccc(F)c2)cc1	753977185	UDXKCPYURYDZAA-UHFFFAOYSA-N	317.316	3.811	0	50	DHAA	
Cc1ccnc(NC(=O)c2cn(C)nc2C2CCCC2)c1C1CC1	906028597	QWEXNWXFNDLOEQ-UHFFFAOYSA-N	324.428	3.911	0	50	DHAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)c1cc(Cl)ccc1F	952974829	KLTPJVRYPIPYIW-UHFFFAOYSA-N	323.799	3.524	0	50	DHAA	
Cc1ccccc1-c1ccccc1C(=O)N[C@H]1C[C@H]2OCC[C@@H]12	1565511124	KWJRITNXDKKMRR-GBESFXJTSA-N	307.393	3.569	0	50	DHAA	
COc1cccc(C(F)F)c1C(=O)Nc1cncc2c1CCC2	1875296464	YLASEEMREIMQFG-UHFFFAOYSA-N	318.323	3.769	0	50	DHAA	
C=CC(=O)N[C@@H](CCOc1ccccc1)c1ccc(F)cc1F	1875384578	UHGDDUSCGVFKOO-KRWDZBQOSA-N	317.335	3.777	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1ccccc1F	2325742229	WYBUQODDQLYRJW-HZPDHXFCSA-N	301.405	3.636	0	50	DHAA	
Cc1cc(NC/C=C/CO)c2cc(Br)cc(C)c2n1	2325756899	YLMCGJUVCDQZLK-ONEGZZNKSA-N	321.218	3.575	0	50	DHAA	
CCC[C@H](C(=O)N(C)Cc1cncn1C)c1ccc(Cl)cc1	2325770215	XTYRMOOJHLYPQN-INIZCTEOSA-N	319.836	3.616	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cccc3ncsc23)on1	2356152392	HDWFTOPQNZBTPT-ZDUSSCGKSA-N	313.382	3.570	0	50	DHAA	
Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3ccccc3n2)cc1	310134	QYKGKPNNNBTGLL-CQSZACIVSA-N	319.360	3.971	0	50	DHAA	
CSc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1	363451	RTXHFYXIYDKZRJ-UHFFFAOYSA-N	313.831	3.863	0	50	DHAA	
O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl	476341	SKRYHFIGELLUQX-UHFFFAOYSA-N	322.238	3.533	0	50	DHAA	
Cc1cccc(C(=S)N2CCN(c3ccccc3F)CC2)c1	609696	GRNWJARHWBOBGG-UHFFFAOYSA-N	314.429	3.632	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CCc2ccccc2C1	614624	RAUQCTJWQYYYPB-UHFFFAOYSA-N	304.349	3.540	0	50	DHAA	
CC(C)c1ccc(CN(CCCN(C)C)CCCN(C)C)cc1	2489880	VELUYNODIVSIMU-UHFFFAOYSA-N	319.537	3.515	0	50	DHAA	
C[C@@H]1CCCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1	4703427	CMZYTSQXPPJIPO-CQSZACIVSA-N	320.864	3.677	0	50	DHAA	
CC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12	5556570	FYLATTLWSDCPGL-UHFFFAOYSA-N	311.410	3.694	0	50	DHAA	
COc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1	55543192	FYUZBVFPOONDMH-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
C[C@H](c1cccc(-c2nccn2CCc2ccccn2)c1)N(C)C	67447071	OADKLFFAUSWJGQ-MRXNPFEDSA-N	320.440	3.810	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N1CCC[C@H]1c1cccnc1	91486623	BIAKTVDTXUQTGX-AWEZNQCLSA-N	315.442	3.947	0	50	DHAA	
COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)O)(C4)C2)C3)cc1OC	100149312	JWSIHEWTCURFRH-NYYJTOMGSA-N	316.397	3.626	0	50	DHAA	
O=C(O)[C@H](Cc1ccccc1)NCc1cc(Cl)ccc1Cl	170090714	KCCFCFYPUMXURW-HNNXBMFYSA-N	324.207	3.779	0	50	DHAA	
Cc1sccc1CC(=O)N(Cc1cccc(O)c1)CC1CC1	170605129	ORYQDLQTIPFKCJ-UHFFFAOYSA-N	315.438	3.743	0	50	DHAA	
CCOC[C@H]1CCCN(Cc2nc3ccc(OC)cc3s2)C1	187040206	SWLXMBYKEWEPLB-ZDUSSCGKSA-N	320.458	3.553	0	50	DHAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1-c1ccccc1	239119561	IVDPCBAMVHDKTB-ILRDRHFLSA-N	315.372	3.665	0	50	DHAA	
CC(C)[C@@H]1CCCN1C(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2C)c1	252310985	RUIWJDGPKKFHRA-XYPHTWIQSA-N	314.429	3.542	0	50	DHAA	
CSc1ccc(CN(C)C(=O)[C@H]2C[C@H](C)O[C@H](C)C2)cc1	252486235	GZFJKBHSKQISBT-AGGWBTHJSA-N	307.459	3.571	0	50	DHAA	
CC(C)Cn1cc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)cn1	252570381	WPGZCPYHZKAPEY-NVXWUHKLSA-N	303.450	3.724	0	50	DHAA	
Brc1cnc(N2[C@H]3CC[C@H]2c2ccccc23)nc1	253418083	LCEPRKUIAJVLEP-STQMWFEESA-N	302.175	3.635	0	50	DHAA	
Cc1cnc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)s1	263587899	MOHBZOVHUOKDLJ-ZDUSSCGKSA-N	317.439	3.933	0	50	DHAA	
CO[C@@H]1CCN(C(=O)c2csc3ccccc23)CC1(C)C	296029312	MDVFPRSOHOUVLN-OAHLLOKOSA-N	303.427	3.788	0	50	DHAA	
Cc1nccc(NC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)n1	333576213	YZPQSLCUBIVARJ-INIZCTEOSA-N	308.385	3.544	0	50	DHAA	
CO[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1	334163613	YVOYPXREZKZQKB-QGZVFWFLSA-N	305.805	3.568	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1Cc2ccccc2C2(CCC2)C1	376039399	QBVZUGCFNZTHJK-ZDUSSCGKSA-N	323.440	3.594	0	50	DHAA	
CCN(C(=O)c1cn(CCC(C)C)nn1)c1ccccc1Cl	408512958	GOBNBWSMFRLRLL-UHFFFAOYSA-N	320.824	3.644	0	50	DHAA	
C[C@@H](NC1CCN(C(=O)c2cccs2)CC1)C1=CCCCC1	820723413	ZFKBRVSNERFRGG-CQSZACIVSA-N	318.486	3.831	0	50	DHAA	
C[S@@](=O)C1(CN[C@H]2C=C(c3ccccc3)CCC2)CCC1	1615057263	PXRUJPUBDIUPIE-DYESRHJHSA-N	303.471	3.513	0	50	DHAA	
O=C(C[C@H]1CCC(F)(F)C1)NCc1ccc2ccccc2n1	1615583544	KVRRJJUOWDFCEV-GFCCVEGCSA-N	304.340	3.677	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cccc4ccccc34)C[C@@H]21	1704342093	GEZOLGVYHITTEQ-LKUPVBHCSA-N	323.436	3.853	0	50	DHAA	
COc1cc(C)ccc1CN(C)[C@@H]1C[C@@H]2C[C@H](N(C)C)C[C@@H]2C1	1704344656	VIWPMQOLHOUSBQ-QGFMHUBQSA-N	316.489	3.554	0	50	DHAA	
C[C@@H](Nc1ncccc1C(=O)N1CCCC1)c1ccsc1	1704348323	KHVKJBKKQGAZFH-GFCCVEGCSA-N	301.415	3.552	0	50	DHAA	
CC[C@]12C[C@H]1CN(Cc1nc(-c3ccccc3Cl)no1)C2	1772808464	RFHPWQFADGUWDG-MEDUHNTESA-N	303.793	3.622	0	50	DHAA	
Clc1ccc2c(c1)[C@@H](n1cc(C3CCOCC3)nn1)CCC2	1857531335	JTKFDUYPKCRAQT-KRWDZBQOSA-N	317.820	3.751	0	50	DHAA	
COc1ccc(-c2nccn2[C@@H]2CCC[C@H](N)C2)cc1Cl	1857670279	FOAIDIFZKXCZEF-QWHCGFSZSA-N	305.809	3.655	0	50	DHAA	
Cc1ccc(-c2nccn2C[C@@H]2CCCCO2)c2cccnc12	1857686211	LVORALZFRNKMCD-HNNXBMFYSA-N	307.397	3.976	0	50	DHAA	
Cc1ccc([C@@H]2[C@H](C)CN2C(=O)[C@H]2CCOC3(CCC3)C2)cc1	1875278633	QMELTBOACAGQJP-NJAFHUGGSA-N	313.441	3.864	0	50	DHAA	
COc1cc(S(=O)(=O)Nc2cc(C)ccc2C)c(C)cc1C	1875317851	KNMFLWMUDPRRGB-UHFFFAOYSA-N	319.426	3.730	0	50	DHAA	
FC1(F)C[C@@H]1n1cc(CNc2ccc(-c3cnco3)cc2)cn1	1875393923	RDGLDROFMBVTAJ-HNNXBMFYSA-N	316.311	3.730	0	50	DHAA	
Cc1cccc(NC2CCN(Cc3cc4ccccn4n3)CC2)c1	2325779017	BBNFIRRPHXLSRW-UHFFFAOYSA-N	320.440	3.719	0	50	DHAA	
O=C(O)c1ccccc1-c1ccccc1C(=O)N1CCCCC1	189186	ZKKHHWRGTGRLKR-UHFFFAOYSA-N	309.365	3.678	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1	434493	OBXXGIYSBBDBNT-UHFFFAOYSA-N	306.724	3.690	0	50	DHAA	
O=C(N[C@H]1CCCc2ccccc21)c1cc2ccccc2oc1=O	1053518	WQCVVKOVKPMWGL-KRWDZBQOSA-N	319.360	3.600	0	50	DHAA	
CCc1ncc([C@@](O)(c2ccccc2)c2ccc(C)cc2)n1C	4018997	AOHUBYPOVXLHCZ-HXUWFJFHSA-N	306.409	3.575	0	50	DHAA	
CC1=C(C)[C@H](O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C1=O	5094322	PRKGBQBJHBMGEW-ZDUSSCGKSA-N	314.212	3.726	0	50	DHAA	
O=C(NCc1ccco1)c1ccc(COc2ccccc2)cc1	6336689	BGDIUXQRGKDWMQ-UHFFFAOYSA-N	307.349	3.789	0	50	DHAA	
CCOc1ccccc1-n1c(=S)[nH]c2sc(C)cc2c1=O	17054701	NUYCYTYABFALDD-UHFFFAOYSA-N	318.423	3.817	0	50	DHAA	
CCc1cc2c(=O)n(-c3cccc(OC)c3)c(=S)[nH]c2s1	17054711	ZDUYGPVVCDWAJO-UHFFFAOYSA-N	318.423	3.681	0	50	DHAA	
COc1cc(-c2cccc(C(=O)O)c2)ccc1Br	65336971	FLNFZDAKJAUNID-UHFFFAOYSA-N	307.143	3.823	0	50	DHAA	in-vitro
Clc1ccc2nc(N3CCC[C@@H](c4ccn[nH]4)C3)ccc2c1	67694717	DYCMUEWLEWRHJC-CYBMUJFWSA-N	312.804	3.995	0	50	DHAA	
CC[C@@H]1CCCCN1CCCNC(=O)c1cc(C)ccc1C	72116014	GPZRJEUFIUJCLV-QGZVFWFLSA-N	302.462	3.688	0	50	DHAA	
CC(C)CCNCCCOc1ccccc1Br	96026817	LUZJTWJNUNMBSF-UHFFFAOYSA-N	300.240	3.854	0	50	DHAA	
C[C@H](C(=O)N(C)Cc1ccc(Cl)s1)[C@H](N)c1ccccc1	130223449	OVVXCPMYEKRURL-NHYWBVRUSA-N	322.861	3.696	0	50	DHAA	
O=C(NC[C@H]1CSCCS1)c1cccc(Cl)c1Cl	176650902	KZURVIBNXWZOSU-QMMMGPOBSA-N	322.282	3.572	0	50	DHAA	
CCN(C)[C@H]1CCN([C@H](C)c2ccc(OC(F)(F)F)cc2)C1	225409599	JIIAKJLVXRYYLZ-OCCSQVGLSA-N	316.367	3.672	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@H](C)CC[C@@H]2O)cc1F	281980313	JIYGAIJZEHEKHP-XGWTYTTDSA-N	319.420	3.536	0	50	DHAA	
O=C1CC[C@]2(c3ccccc3)CCN(Cc3ccccc3)[C@@H]2C1	321267386	AUDMAWIPRVMITA-NHCUHLMSSA-N	305.421	3.952	0	50	DHAA	
COC(=O)c1ccc(NC(=O)N2CC=C[C@H]2C(C)C)cc1Cl	426596654	SVIXTHHGGHRFSP-AWEZNQCLSA-N	322.792	3.555	0	50	DHAA	
CCO[C@@H](CC)CNC(=O)c1ccc(-c2ccncc2C)cc1	426627876	YARCGALXVBJZAH-KRWDZBQOSA-N	312.413	3.602	0	50	DHAA	
CSCc1ccc(NC(=O)N2CC[C@H]2C(F)(F)F)cc1	602826328	LYDXXTXIORDBHH-NSHDSACASA-N	304.337	3.718	0	50	DHAA	
CC[C@H](Cc1ccccc1)NC[C@H](O)c1ccc(Cl)cc1	815631054	KQDNXHWOFFFHKW-MSOLQXFVSA-N	303.833	3.984	0	50	DHAA	
CCSc1ccccc1NC(=O)c1scc2c1OCCO2	823426743	WEQNWSXXPAEQFE-UHFFFAOYSA-N	321.423	3.884	0	50	DHAA	
Cc1nc(NC(=O)c2cc3ccccc3c(=O)s2)sc1C	828147298	LCNGDJLWOJDMAS-UHFFFAOYSA-N	316.407	3.587	0	50	DHAA	
C[C@@H](N[C@H](CC1CCC1)c1ccccc1)c1cc(CO)on1	863983982	PIUZQZTXYPZNFG-FZKQIMNGSA-N	300.402	3.749	0	50	DHAA	
Cc1cccc2cc(C(=O)N[C@H]3C[C@@H]3c3ccccc3)n(C)c12	1565528113	JNGNKERGWDUMTK-SJORKVTESA-N	304.393	3.773	0	50	DHAA	
COC[C@@H]1CCC[C@@H]1n1ccnc1-c1cc(C)c(O)c(C)c1	1616104526	DZGUHUWGGZWKBM-HOCLYGCPSA-N	300.402	3.860	0	50	DHAA	
C[C@H]1CN(C)CC[C@@H]1n1ccnc1-c1ccc(F)cc1Cl	1857733384	IVDKIGSEXOJDHP-NHYWBVRUSA-N	307.800	3.855	0	50	DHAA	
COC(=O)c1c(-c2ccc(Br)cc2)csc1N	105289	FTCYGPXJXBDSIU-UHFFFAOYSA-N	312.188	3.546	0	50	DHAA	
COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(C)cc1	145312	RCSFACUSDMSOFB-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CCC(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2	258862	WGKOQOBKVXZARO-UHFFFAOYSA-N	308.381	3.818	0	50	DHAA	biogenic
O=C(COc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2	354075	WCJLAZZQKOFRAN-UHFFFAOYSA-N	321.332	3.586	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1	470117	NTXFRFJWRHBCAY-ZDUSSCGKSA-N	311.385	3.859	0	50	DHAA	aggregator
N=C1Cc2ccccc2CN1c1ccc(Br)cc1	1515388	QULHKHARXHLGMF-UHFFFAOYSA-N	301.187	3.989	0	50	DHAA	
O=S(=O)(Oc1ccc2ccccc2c1)c1ccc(F)cc1	2064730	PTHKOBIYHTVQNX-UHFFFAOYSA-N	302.326	3.747	0	50	DHAA	
CCOc1cc(C=O)ccc1OCCOc1ccccc1C	2879478	DRYOJKPEJHPOTC-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1	3149942	KPUVCZPLNRZRRH-UHFFFAOYSA-N	308.381	3.565	0	50	DHAA	
C[C@@H](CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1	3683572	CDARRQFNEBYXLP-KRWDZBQOSA-N	312.432	3.969	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)no1	3908844	VZOXUCSDVQMBDY-UHFFFAOYSA-N	314.263	3.949	0	50	DHAA	
OCc1ccc(OCCCOc2cccc3cccnc23)cc1	4841597	HYFNCSOTBMLVMH-UHFFFAOYSA-N	309.365	3.575	0	50	DHAA	
O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1CC=CC[C@H]1C(=O)O	5948053	UUULSUUNXGCFDC-ZWKOTPCHSA-N	321.376	3.959	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2cc(F)ccc2C)[C@@H](C(=O)O)C1	6698205	VFNLBAQNDSQIRW-KGLIPLIRSA-N	305.349	3.520	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)c2ccc(Br)o2)no1	12381617	WOFXJHQYLOCUDT-UHFFFAOYSA-N	313.151	3.580	0	50	DHAA	
CCCCCN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	13322751	SNLAQJGCVMNOPR-UHFFFAOYSA-N	309.841	3.680	0	50	DHAA	
Cc1ccc(C(=O)CSc2nc(O)c3ccccc3n2)c(C)c1	17920871	ZAZIKYJVJZPJLK-UHFFFAOYSA-N	324.405	3.927	0	50	DHAA	
COc1cccc2c1OC[C@@H](NCc1cccc(SC)c1)C2	19792735	BASHLDFZBIMBDD-HNNXBMFYSA-N	315.438	3.510	0	50	DHAA	
NCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	22200109	DFCDLLNULGMFAS-UHFFFAOYSA-N	302.421	3.527	0	50	DHAA	biogenic
CCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC	47579370	ZIUHMQYUISYKMG-UHFFFAOYSA-N	320.433	3.616	0	50	DHAA	
Cc1cccc(CN2CCC(n3cc(C4CC4)nn3)CC2)c1C	55369125	OFMKQCWMQWDNIF-UHFFFAOYSA-N	310.445	3.609	0	50	DHAA	
O=C(CC1OCCCO1)Nc1ccccc1Oc1ccccc1	170603894	ULYPWIQGRWNQCY-UHFFFAOYSA-N	313.353	3.571	0	50	DHAA	
CCn1ccc2cc(CN(C)[C@H](C)Cc3cnccn3)ccc21	216231070	JXZRFVJEFIBLNW-OAHLLOKOSA-N	308.429	3.514	0	50	DHAA	
CN(CCCc1cccnc1)Cc1cc(-c2cccs2)n[nH]1	244719236	LZIPUNOZEOPGBS-UHFFFAOYSA-N	312.442	3.598	0	50	DHAA	
CC(C)[C@]1(C)C[C@H]1NC(=O)N[C@@H]1CCOC2(CCCCC2)C1	333997469	OVRVQCSUPDVHRX-INMHGKMJSA-N	308.466	3.602	0	50	DHAA	
CC1(C)Oc2cc(-c3ccc4c(c3)CCOC4)ccc2NC1=O	623171355	OAESDRNQJDPPPY-UHFFFAOYSA-N	309.365	3.536	0	50	DHAA	
CN(Cc1ccccc1)C1CCN(CC[C@@H]2CC2(F)F)CC1	670437777	JFQRCKAMIKPUCV-MRXNPFEDSA-N	308.416	3.628	0	50	DHAA	
CSCc1nnc2sc(-c3ccc4ccccc4c3)nn12	1775972191	MLIMINFLLUVYEN-UHFFFAOYSA-N	312.423	3.869	0	50	DHAA	
Cc1ncccc1[C@@H](C)NCc1ccc(-n2ccnc2)c(F)c1	2325855463	BKAKFQZHPDJASO-CQSZACIVSA-N	310.376	3.566	0	50	DHAA	
C[C@H](NCc1cccc2[nH]ccc12)c1cccc(-n2ccnn2)c1	2325857847	RIPYMGLMDNCDOI-AWEZNQCLSA-N	317.396	3.599	0	50	DHAA	
Cn1nc(CCNCc2c(F)ccc3[nH]ccc23)c2ccccc21	2325859242	SBKQXHKATOHZPR-UHFFFAOYSA-N	322.387	3.526	0	50	DHAA	
CC(=O)c1ccc(OC(=O)c2cccc(Br)c2)cc1	60055	OKXIXQUCHJSABM-UHFFFAOYSA-N	319.154	3.871	0	50	DHAA	
Fc1ccccc1CCNC1CCN(Cc2ccccc2)CC1	220237	CBFOZUUJAWYZDN-UHFFFAOYSA-N	312.432	3.622	0	50	DHAA	
CC(=O)O[C@@H](C(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1	2529413	GVOVJOTZSALQQS-LJQANCHMSA-N	311.381	3.548	0	50	DHAA	
CC[C@]1(C)OC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]21C	4343229	BVFFIQUSWRYADH-ZWKOTPCHSA-N	314.385	3.569	0	50	DHAA	
CC(=O)Oc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1	4825789	PWVKWZXUXBPYQQ-DHZHZOJOSA-N	322.320	3.538	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)Nc2ccccc2F)c1	6725573	VTNZHKGVOJXRAS-UHFFFAOYSA-N	302.305	3.646	0	50	DHAA	
Cc1c(C(=O)NCc2nc3ccccc3o2)oc2c(F)cccc12	12431227	XPTRBGTZWODTGI-UHFFFAOYSA-N	324.311	3.952	0	50	DHAA	
Cc1ccc(-n2nc(CC(C)C)nc2-c2ccnnc2)cc1C	65380659	LOQOMNIRSMMKQE-UHFFFAOYSA-N	307.401	3.540	0	50	DHAA	
NC[C@@H]1Cc2cc(-c3ccc4ccccc4n3)cc(Cl)c2O1	67833612	YUVZPUJVDDYQQP-AWEZNQCLSA-N	310.784	3.817	0	50	DHAA	
C[C@@H](Cn1ccc2ccccc21)n1ccnc1-c1ccc(CO)o1	71753953	DMNSCTBVIHXNCW-AWEZNQCLSA-N	321.380	3.851	0	50	DHAA	
CC(C)=CC[C@@]1(CO)CCCN(c2cnc3ccccc3n2)C1	91656894	FQIMQPWKAGPMBS-IBGZPJMESA-N	311.429	3.565	0	50	DHAA	
CC(C)Cn1cncc1CNC(=O)Nc1cc(F)ccc1Cl	96141874	BRANPFHNPNZJHD-UHFFFAOYSA-N	324.787	3.653	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2ccc(-c3cc[nH]n3)s2)on1	97674285	QJKLJQYWVGEGFQ-CQSZACIVSA-N	314.414	3.772	0	50	DHAA	
c1ccc(-c2ccc(CN3CCOC4(CCOCC4)C3)cc2)cc1	135632853	PLTRYTWOJWAFHV-UHFFFAOYSA-N	323.436	3.735	0	50	DHAA	
Cc1nccc(CNC(=O)CC2CCC(C(C)(C)C)CC2)n1	157312423	VBBCJGFWADFKGD-UHFFFAOYSA-N	303.450	3.644	0	50	DHAA	
CC(C)c1ccc(-n2c(S)nnc2C2CCOCC2)cc1	169810523	YCIJOMNTRSIOQU-UHFFFAOYSA-N	303.431	3.573	0	50	DHAA	
C[S@@](=O)Cc1cc(NCc2ccc(O)cc2)ccc1Cl	170604383	RBINZEAHVNWKCL-HXUWFJFHSA-N	309.818	3.536	0	50	DHAA	
CC(=O)CCCC(=O)Nc1ncccc1OCC1CCCCC1	184516419	GMAZVBMVGARGSX-UHFFFAOYSA-N	318.417	3.739	0	50	DHAA	
COc1ccccc1CN(C(=O)[C@@H]1CCCCO1)C1CCCC1	215612236	OGRRLVBQGDBVDL-SFHVURJKSA-N	317.429	3.536	0	50	DHAA	
Brc1cncnc1N1CCCC[C@@H]2CCCC[C@H]21	230207102	MQQLUAOERQWREA-WCQYABFASA-N	310.239	3.788	0	50	DHAA	
O=C(CCN1CCC[C@@H]1c1ccccc1)NCc1cccs1	244659861	HJZQHPKOIAEOSS-QGZVFWFLSA-N	314.454	3.592	0	50	DHAA	
CC[C@H](Cc1ccccc1)NC(=O)N(C)Cc1ccn(CC)c1	252488015	IGYODTHRQULURM-GOSISDBHSA-N	313.445	3.671	0	50	DHAA	
CC(C)n1cnc(C(=O)N2CCC[C@@H]2/C=C/c2ccccc2)c1	253395801	RVNXRZOAUBYCKU-SXSDINLZSA-N	309.413	3.782	0	50	DHAA	
C[C@@H]1CCCN(C(=O)c2ccnc3c2ncn3C)c2ccccc21	288038831	MGPYPEGVEFGYLS-CYBMUJFWSA-N	320.396	3.512	0	50	DHAA	
CCN(C(=O)CCCc1ncc(C)o1)[C@@H](C)Cc1ccsc1	451069857	GSVWHRXLEUMXCO-ZDUSSCGKSA-N	320.458	3.847	0	50	DHAA	
NCc1ccc(C(=O)N[C@H]2CCCc3ccc(Cl)cc32)cc1	638691303	HMHIEJXGQYXXBQ-KRWDZBQOSA-N	314.816	3.606	0	50	DHAA	
Cc1ccc2nc(CN(C)CCCOc3ccccc3)[nH]c2c1	670441953	SNHCCLISGGJTMV-UHFFFAOYSA-N	309.413	3.772	0	50	DHAA	
CN(C[C@@H]1CCN(c2ccccc2)C1)C(=O)/C=C/c1ccccc1	952985632	CEPHMDFLIURTDI-HYSAVQALSA-N	320.436	3.685	0	50	DHAA	
Cc1nc2cc(-c3cc(C(=O)N4CCCC4)ccn3)ccc2s1	1243934753	KVGMCPIPSQCYJL-UHFFFAOYSA-N	323.421	3.903	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2cc(C)nc(C)c2)C[C@@H](C2CC2)O1	1615739171	GPKAWDMVNOTTIK-ROUUACIJSA-N	316.445	3.508	0	50	DHAA	
CN(c1ccccc1)c1ccc(CN2CCC[C@H]2C2(O)CC2)cc1	1772814845	FGCSUEAIZGTZGR-FQEVSTJZSA-N	322.452	3.944	0	50	DHAA	
Cc1ccc2ncc(CN3CCC[C@H](c4cn[nH]c4)C3)cc2c1	1775984733	VEESDQRNUZWNHA-INIZCTEOSA-N	306.413	3.646	0	50	DHAA	
C[C@H]1C[C@@](C)(NC(=O)Nc2cccc3c2CCCC3)CCO1	1875269958	AZGDZEDUCAYDKK-UGSOOPFHSA-N	302.418	3.645	0	50	DHAA	
C[C@H]1CC[C@@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1	1875337143	OEUFDUVYAKPOBM-UONOGXRCSA-N	310.397	3.620	0	50	DHAA	
CSc1ccc([C@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)cc1	2325863472	KYGDRKUCHYFMJP-VNHYZAJKSA-N	303.475	3.529	0	50	DHAA	
CCOC(=O)[C@@H]1Oc2ccc(F)cc2Sc2ccccc21	395777	KMQLRBFFWSHXJB-OAHLLOKOSA-N	304.342	3.974	0	50	DHAA	
COc1ccc(-c2csc(Nc3cccnc3)n2)cc1OC	613426	YVCHHZVCQCZRBM-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
COCCNC(=O)c1ccc(CSc2ccc(C)cc2)cc1	2866448	OJPPTWIECHCOTF-UHFFFAOYSA-N	315.438	3.664	0	50	DHAA	
COc1cccc(C(=O)NCCSc2ccc(C)cc2)c1	2937529	YRKSKAUABDEESZ-UHFFFAOYSA-N	301.411	3.526	0	50	DHAA	
O=C(O)c1cc(Br)ccc1OCc1ccccc1	3344803	VIQAXGLEBKDMGC-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	in-vitro
Cc1c(Cl)cccc1NC(=O)CN1CCc2ccccc2C1	6558175	FCQAUICRQVQWCU-UHFFFAOYSA-N	314.816	3.645	0	50	DHAA	
CCCNC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12	8306504	OICSQNDQHJZXDZ-UHFFFAOYSA-N	306.365	3.544	0	50	DHAA	
Cc1ccccc1CC[C@H]1CCCN(C(=O)c2cccnc2)C1	12717033	SONOMKPTJOBKNY-QGZVFWFLSA-N	308.425	3.875	0	50	DHAA	
C[C@H]1CN(C(=O)C2c3ccccc3Oc3ccccc32)C[C@@H](C)O1	13532512	AKLWSBPQVVQGOO-OKILXGFUSA-N	323.392	3.560	0	50	DHAA	
CC(C)CNC(=O)c1ccccc1NC(=O)C1CCCCC1	13686671	HSUUBRSCEKQGJC-UHFFFAOYSA-N	302.418	3.591	0	50	DHAA	
CC(C)CCN1CC[C@@H](N(C)[C@@H](C)c2nccs2)CCC1=O	14985232	VVIJWQPZMLTWAV-GJZGRUSLSA-N	323.506	3.563	0	50	DHAA	
Cc1ccccc1S(=O)(=O)N1CCC[C@H]1c1cccs1	15836315	IZNYOJULPOAREO-ZDUSSCGKSA-N	307.440	3.582	0	50	DHAA	
CC(C)(C)C(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1	16648250	ZFPHCNJLHAHAKN-UHFFFAOYSA-N	322.493	3.500	0	50	DHAA	
CCc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1	17053521	LNNAISAFCQQNDI-UHFFFAOYSA-N	315.461	3.731	0	50	DHAA	
c1ccc(-c2ncc[nH]2)c(CN2CCC[C@H]2c2nccs2)c1	20109528	OAXQKLFEABQXJS-HNNXBMFYSA-N	310.426	3.870	0	50	DHAA	
Cc1ccc(Cl)c(OCCCCN2C[C@H](C)O[C@@H](C)C2)c1	20167168	MOVOREHDXHWCSR-GJZGRUSLSA-N	311.853	3.917	0	50	DHAA	
Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccccc2)c1C	20399133	ZTDPTTOGEGCPJD-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
C[C@H](Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1	22455168	CMJFRSBXJLAIIS-QGZVFWFLSA-N	312.432	3.575	0	50	DHAA	
CCCn1ncc2[nH]c(-c3c(OC)ccc4ccccc34)nc21	48170818	ZNLHCWUGKDOTEV-UHFFFAOYSA-N	306.369	3.998	0	50	DHAA	
Cc1cccc(-c2ncc(CNCc3ccc(Cl)nc3)cn2)c1	55120259	GQTLQNXSPRTKLQ-UHFFFAOYSA-N	324.815	3.790	0	50	DHAA	
CC1(C)Cc2nc(C(C)(C)C)ncc2[C@@H](NCc2ccncc2)C1	55359197	JZMXIWOKDFQXPJ-INIZCTEOSA-N	324.472	3.972	0	50	DHAA	
C[C@@H](c1cccs1)N(C)C(=O)c1ccc2sc(N)nc2c1	67833797	MAIGFUZGXCVWGU-VIFPVBQESA-N	317.439	3.773	0	50	DHAA	
CC[C@@H](Nc1nc(C)nc2c1CCNC2)c1ccc(C)cc1C	67843198	QHYVOPOURXGAGT-QGZVFWFLSA-N	310.445	3.611	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](CCc3ccc(F)cc3)C2)co1	71748818	GLVFHOQGWVEJBU-INIZCTEOSA-N	302.393	3.967	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cc(-c2ccc(F)cc2)n[nH]1	92022018	DBBOJVXSGASBKE-DOTOQJQBSA-N	321.355	3.502	0	50	DHAA	
c1csc(-c2noc(CN3CC4(CC4)c4ccccc43)n2)c1	172641234	HJXRDVRDQFDDPS-UHFFFAOYSA-N	309.394	3.850	0	50	DHAA	
O=C(NC[C@@H]1CSCCS1)c1cccc(Cl)c1Cl	176650884	KZURVIBNXWZOSU-MRVPVSSYSA-N	322.282	3.572	0	50	DHAA	
CC(C)OCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1	182050741	XDMKVODSYXQHJH-UHFFFAOYSA-N	323.396	3.779	0	50	DHAA	
CCc1onc(C)c1NC(=O)NCc1c(Cl)cccc1OC	192374280	FJGAKIHUCBQYKT-UHFFFAOYSA-N	323.780	3.529	0	50	DHAA	
CCNC(=O)c1ccc(NC(=O)c2ccc(C3CCC3)cc2)cc1	239782600	CPNZFUXOZWKKHT-UHFFFAOYSA-N	322.408	3.956	0	50	DHAA	
c1coc(-c2ccnc3nc(-c4cc5ccccc5[nH]4)nn23)c1	253412917	SLQPMUWYHSKGBW-UHFFFAOYSA-N	301.309	3.533	0	50	DHAA	
Cn1nc([C@@H]2CCCOC2)cc1NC(=O)CC1(C)CCCCC1	329845724	LYDOMOMARCOPCZ-CQSZACIVSA-N	319.449	3.613	0	50	DHAA	
CC(=O)Nc1ccc(C)c(NC[C@@H](C)CC2CCOCC2)c1	338948357	LWSDUFHPGKCBHR-ZDUSSCGKSA-N	304.434	3.818	0	50	DHAA	
O=C(CCCC1CCOCC1)NC1(C(F)(F)F)CCCCC1	408515816	YOXYYRXKGWJBIF-UHFFFAOYSA-N	321.383	3.965	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)c2ccc(C)n2C(F)F)C2CC2)c1	534577376	JNYCXPULWQAFEQ-HNNXBMFYSA-N	319.355	3.776	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)N1CCCC1	534586318	LWDIMWQTZJNWAS-AWEZNQCLSA-N	319.412	3.691	0	50	DHAA	
C[C@@H]1O[C@H](C)C[C@@H]1CNC(=O)N1CCC[C@@H]1CC1CCCC1	654595803	XEJKZRAIJNACTE-YALNPMBYSA-N	308.466	3.554	0	50	DHAA	
CC[C@@H](c1ccc(F)cc1)n1cnc2ccc(OC)cc2c1=O	670471128	DMPSJCAEFJYCRU-KRWDZBQOSA-N	312.344	3.544	0	50	DHAA	
Cc1cc(NCc2cccc(-c3ccccn3)n2)nc(C2CC2)n1	1615586392	VCDJKAMAXHOWHM-UHFFFAOYSA-N	317.396	3.732	0	50	DHAA	
Cn1nc(-c2cc(OC(F)(F)F)ccc2O)c2ccccc21	1772700340	BZKLGUCNKDTBJP-UHFFFAOYSA-N	308.259	3.845	0	50	DHAA	
Cc1ccccc1CCN1CCC2(CC1)C(=O)Nc1ccccc12	1875292324	DMWZVEZKHPTVJE-UHFFFAOYSA-N	320.436	3.523	0	50	DHAA	
c1csc(-c2cncc(NC[C@H]3CNCc4ccccc43)n2)c1	1875325954	IEQCKJWWMKSLSV-CQSZACIVSA-N	322.437	3.504	0	50	DHAA	
CC(C)C[N@]1C[C@H]1COc1ccccc1C(=O)Nc1ccccc1	1875385431	SSMUHCGLWYTXQK-HTAPYJJXSA-N	324.424	3.658	0	50	DHAA	
O=C(Cc1ccc(F)cc1)NCc1ccccc1-c1cccnc1	2325823352	OYHMASWAFYRIAS-UHFFFAOYSA-N	320.367	3.747	0	50	DHAA	
CCC[C@H](NCC(=O)NCc1ccccc1C)C1CCCCC1	2325841751	FNJOLOWGQCIJJW-IBGZPJMESA-N	316.489	3.950	0	50	DHAA	
COc1ccccc1NC(=O)c1c(N)sc2c1CC[C@H](C)C2	127438	RRAQZGYEVGMRPQ-JTQLQIEISA-N	316.426	3.716	0	50	DHAA	
Sc1nnc(-c2ccc3ccccc3n2)n1-c1ccccc1	467788	PVOBXNIUEKHZNS-UHFFFAOYSA-N	304.378	3.771	0	50	DHAA	
Cc1ccc(N[C@H](CC(=O)c2ccccc2)C(=O)O)cc1Cl	521051	CWDARYKLTKILHM-OAHLLOKOSA-N	317.772	3.787	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F	2821723	SQBBUNNNSXZCBW-SSDOTTSWSA-N	307.262	3.787	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc1	3080993	JROUFPILMNEWBE-HOTGVXAUSA-N	303.402	3.859	0	50	DHAA	
COc1cc(SC)ccc1C(=O)Nc1cc(F)cc(F)c1	4866829	SDBZSJHNBYDNBZ-UHFFFAOYSA-N	309.337	3.948	0	50	DHAA	
Cc1ccccc1NC(=O)N1CCN(c2cccc(C)c2C)CC1	6268423	ZOZXQDUXAHXETL-UHFFFAOYSA-N	323.440	3.966	0	50	DHAA	
CCOc1ccc([C@@H](C)NC(=O)Cc2ccccc2F)cc1	13329308	YCBANFZOMQVBJT-CYBMUJFWSA-N	301.361	3.644	0	50	DHAA	
O=C(Nc1ccccc1)N[C@H]1CCCN(C2CCCCCC2)C1	15070914	BBYQVAVZXVCYRE-KRWDZBQOSA-N	315.461	3.995	0	50	DHAA	
CSc1ccc(-c2nccn2CCn2nc(C)cc2C)cc1	67714789	KTIXAEWAPFQOAZ-UHFFFAOYSA-N	312.442	3.786	0	50	DHAA	
C[C@@H](N[C@@H]1CC(C)(C)OC1(C)C)c1nnc(-c2ccccc2)o1	119879967	YTKMXOHMHQUMLX-TZMCWYRMSA-N	315.417	3.733	0	50	DHAA	
CCCOCC(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl	127693187	KHILWAWDPAIWBG-UHFFFAOYSA-N	312.580	3.718	0	50	DHAA	
Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C(F)F	194264034	UCYQMGDCHSVYJN-UHFFFAOYSA-N	319.311	3.843	0	50	DHAA	
CC(C)(C)c1cnc(CNC[C@@H]2COc3ccccc32)s1	288637497	UCRUWUDZMXSESS-GFCCVEGCSA-N	302.443	3.706	0	50	DHAA	
CN(CC(=O)Nc1ccccc1)C(=O)c1ccc2ccccc2c1	341927957	MCTKFEZINOIPAJ-UHFFFAOYSA-N	318.376	3.551	0	50	DHAA	
C1=C(CN[C@@H]2CCCOc3cc4c(cc32)CCCC4)COCC1	367904938	SJGVPBWAFOKETP-LJQANCHMSA-N	313.441	3.715	0	50	DHAA	
C[C@H](CNC(=O)N[C@@H](C)c1ccc(Cl)cc1)c1ccncc1	655646363	STJZEGNOFTUYGE-OLZOCXBDSA-N	317.820	3.899	0	50	DHAA	
O=C(O)c1c(-c2cscc2Br)noc1C1CC1	675057743	MWDBAOKLRJCQHM-UHFFFAOYSA-N	314.160	3.741	0	50	DHAA	
CC(C)c1ccc([C@@H](C)N2N=C(c3cnn(C)c3)CCC2=O)cc1	899360331	LKBOEEOCOBBWNO-CQSZACIVSA-N	324.428	3.631	0	50	DHAA	
COc1ccc2nc(O)c(CN[C@H](C)C3=CCCCC3)cc2c1	952990366	XXHDFCZKOIVQPE-CYBMUJFWSA-N	312.413	3.928	0	50	DHAA	
Cc1ccc2nc(CN(C)c3nc(C)ncc3C(C)C)[nH]c2c1	1529105923	KCTFWJYVLNDKQT-UHFFFAOYSA-N	309.417	3.730	0	50	DHAA	
CC[C@]12C[C@@H]1CN(Cc1nc(-c3ccccc3Cl)no1)C2	1772808462	RFHPWQFADGUWDG-BDJLRTHQSA-N	303.793	3.622	0	50	DHAA	
Cc1nc(-c2ccccc2OC[C@H]2CC3CCN2CC3)cs1	1857682972	NIUIUBAADQAMOW-OAHLLOKOSA-N	314.454	3.982	0	50	DHAA	
C[C@@H](c1cnn(C)c1)n1ccnc1-c1ccc2cccc(F)c2n1	1857689951	PYBHGJKLPZNOOI-LBPRGKRZSA-N	321.359	3.580	0	50	DHAA	
OC[C@H]1CCC[C@@H](n2ccnc2-c2coc(-c3ccccc3)n2)C1	1857732578	WPODNWMLMIFLTF-GOEBONIOSA-N	323.396	3.929	0	50	DHAA	
CC(C)(C)c1cnc(CNc2cc(Br)ccn2)o1	1875286710	BRZGCZSYYQLXIU-UHFFFAOYSA-N	310.195	3.742	0	50	DHAA	
Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1	106170	DTXISKFUVTXHTD-UHFFFAOYSA-N	304.806	3.687	0	50	DHAA	
CS[C@@H]1CCCC[C@@]1(O)CSc1nc2ccccc2o1	208876	SBPJNCKTKXCLSD-UKRRQHHQSA-N	309.456	3.957	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccco1	237461	POPWAZGSPCSDDP-UHFFFAOYSA-N	312.350	3.846	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(Cl)c2C)c(OC)c1	265804	UDRAWWJOSQAFCN-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
COc1ccc(C=O)cc1OC(=O)c1cccc2ccccc12	317354	DKSLPCOCHLGSAW-UHFFFAOYSA-N	306.317	3.880	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)no2)cc1	423636	KVHOAAKGZMKRLP-CYBMUJFWSA-N	322.364	3.841	0	50	DHAA	
CC(C)CNC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1	448014	FJLMRKGEQGGTEQ-VAWYXSNFSA-N	322.408	3.724	0	50	DHAA	
Cc1cccnc1NC(=S)NC(=O)c1ccc(C(C)C)cc1	453856	MZLHGHWXHNPFEN-UHFFFAOYSA-N	313.426	3.640	0	50	DHAA	
CCCC(=O)Nc1cccc(NC(=O)C(Cl)(Cl)Cl)c1	860305	LWEFLJOIBPFQLO-UHFFFAOYSA-N	323.607	3.734	0	50	DHAA	
Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2C)ccc1F	1067238	KUMBVCYYBDQQCD-UHFFFAOYSA-N	313.781	3.897	0	50	DHAA	
COc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1	2751387	VTPDPYCZIXPJRK-UHFFFAOYSA-N	317.213	3.643	0	50	DHAA	
CC1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1	3538704	RDIHYWOBRHKJAL-UHFFFAOYSA-N	301.217	3.664	0	50	DHAA	
CC(C)(C)c1ccc(OCCCC(=O)O)c(Br)c1	5175413	QEUVMYYGJHGZKX-UHFFFAOYSA-N	315.207	3.990	0	50	DHAA	
Clc1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)cc1	6703112	ULSJZNREVDXTPE-UHFFFAOYSA-N	300.701	3.786	0	50	DHAA	
C[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccncc1	7183973	CAHYCRQBJQPYMR-JTQLQIEISA-N	309.196	3.808	0	50	DHAA	
Oc1cc(-c2ccccn2)cc2c1OCCN(C1CCCCC1)C2	12182192	XZAKRIKWPREHAF-UHFFFAOYSA-N	324.424	3.981	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COC12CC3CC(CC(C3)C1)C2	12414176	JKXCTIFAGZFWSE-GMGOFACGSA-N	321.505	3.596	0	50	DHAA	
Cc1cccc(-n2c(-c3ccc4c(c3)OCO4)n[nH]c2=S)c1	17032291	ANGFCMQYMRRZOD-UHFFFAOYSA-N	311.366	3.634	0	50	DHAA	
Cl/C(=C\c1ccccc1)CN1CCC[C@H](N2CCCC2)C1	20599739	HLNBXRYHKSWNID-FDWYHIAWSA-N	304.865	3.827	0	50	DHAA	
Cc1ccccc1C(=O)N(C)Cc1nc(-c2ccccc2C)no1	65363138	SDLJMNLSVPWRNT-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
CNc1nc(CN2CCCC[C@@H]2c2cccc(OC)c2)cs1	72134647	FCNHUHCIDYCIHR-MRXNPFEDSA-N	317.458	3.921	0	50	DHAA	
Fc1ccccc1OC[C@@H]1CCCN(Cc2cccnc2)C1	72145803	KZKXPPIPHCSEHZ-MRXNPFEDSA-N	300.377	3.512	0	50	DHAA	
O=C(NCc1ccon1)c1sc2cccc(F)c2c1Cl	91574225	XTSRLYPCGDDQHV-UHFFFAOYSA-N	310.737	3.612	0	50	DHAA	
CCCn1cc(C(=O)N2CCCCC[C@@H]2c2ccco2)c(C)n1	91725475	ZQIRZPZREICUBB-MRXNPFEDSA-N	315.417	3.952	0	50	DHAA	
O=C(Cc1c[nH]c2ccc(F)cc12)NCC1(c2ccccc2)CC1	115013619	GORPRLFXNNSHNK-UHFFFAOYSA-N	322.383	3.698	0	50	DHAA	
O=C(NCc1cccnc1)N(C1CC1)[C@@H]1CCCc2ccccc21	120968345	QWXWYPVLVWMJNQ-LJQANCHMSA-N	321.424	3.833	0	50	DHAA	
CC(C)(C)Oc1ccncc1NC(=O)Cc1ccc(F)c(F)c1	132624112	SNPZNYQLAHNDOX-UHFFFAOYSA-N	320.339	3.718	0	50	DHAA	
C[C@@H]1C[C@@H](N(C)Cc2nccs2)CCN1Cc1ccccc1	135132326	GWOKUOYLVDTLMX-WBVHZDCISA-N	315.486	3.628	0	50	DHAA	
CC(C)c1ncc(-c2nc(-c3ccc4c(c3)CCO4)no2)s1	154916386	VUJVRPAOMPLWHU-UHFFFAOYSA-N	313.382	3.918	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)O[C@@H]3[C@@H]4CCO[C@@H]4C3(C)C)cc2C1	170634944	UJIDQFKCAPSQCE-CAAGUOMGSA-N	320.454	3.843	0	50	DHAA	
CCCn1cc(C(=O)N2CCCSc3ccc(F)cc32)cn1	190443759	IMLQPAUPTFEYCY-UHFFFAOYSA-N	319.405	3.575	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@H](C)N[C@H](C)C[C@@H]1C[C@H]2CC[C@H]1C2	241774019	RMILTZKIJPFMBX-PXZKYJSBSA-N	303.494	3.772	0	50	DHAA	
C[C@]12CC[C@@H]3[C@@H]4CCC5(CC4=CC[C@@H]3[C@H]1CC[C@@H]2O)OCCO5	257356505	IPFYIIYSTJLPIK-QKDSSNGWSA-N	318.457	3.663	0	50	DHAA	
CO[C@H]1CCC[C@@H](CC(=O)Nc2cnccc2OC(C)(C)C)C1	281393158	ZAXZFCKZYNCIPB-KGLIPLIRSA-N	320.433	3.793	0	50	DHAA	
C[C@@H](CCO)N(C)C(=O)Nc1cccc(Cc2ccccc2)c1	299771166	UJBMLFGHNIAYFK-HNNXBMFYSA-N	312.413	3.512	0	50	DHAA	
O=C(c1ccc(-c2cccc3c2OCC3)cc1)N1CCCCC1	534652480	HVZDIIGNMHBDNT-UHFFFAOYSA-N	307.393	3.915	0	50	DHAA	
CCn1ncc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)c1C	874820186	BJMXOPFXXNNALE-JTQLQIEISA-N	303.431	3.650	0	50	DHAA	
C[C@H](C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1	912831676	QYGYEAMVBMYVTI-ZDUSSCGKSA-N	310.401	3.573	0	50	DHAA	
O=C(Nc1ccc2c(n1)CCC2)N1CCC[C@H]1c1ccc(O)cc1	931672447	BEDMLIPVXZSVML-KRWDZBQOSA-N	323.396	3.645	0	50	DHAA	
c1ccc2c(c1)OC1(CCC1)C[C@H]2NCc1ccc2nonc2c1	932215161	VCWMVFMWLJLITH-QGZVFWFLSA-N	321.380	3.759	0	50	DHAA	
C[C@@H](C(=O)Nc1c[nH]nc1C(F)(F)F)c1ccc(Cl)s1	952993581	ZLQCNWATOQZPSN-RXMQYKEDSA-N	323.727	3.886	0	50	DHAA	
CN(CCCOc1ccccc1)[C@H]1CCN(c2ccccc2)C1	1506426359	OCUAYCDLNMNAJT-IBGZPJMESA-N	310.441	3.666	0	50	DHAA	
Cc1ccc(C2(c3ccc(C)cc3)C(=O)N=C3C=CC=CN32)cc1	1848443951	UUPXTBHTQITEOI-UHFFFAOYSA-N	314.388	3.871	0	50	DHAA	
COC[C@@H](C)n1ccnc1-c1cc2cc(C)cc(C)c2nc1O	1857681196	BWXOSJSRPGQWER-CYBMUJFWSA-N	311.385	3.628	0	50	DHAA	
C[C@@H](c1ccccc1)n1ccc(=NCc2ncc(C(C)(C)C)[nH]2)[nH]1	2325774041	XAFFMKVBIVOAAU-AWEZNQCLSA-N	323.444	3.547	0	50	DHAA	
CCc1oc2ccccc2c1CN(C)c1nccn2ccnc12	2325865120	NQCSTPMRQIEWMW-UHFFFAOYSA-N	306.369	3.674	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(Cl)c1Cl	191392	IENKBVGYKUVPPX-BDAKNGLRSA-N	314.168	3.599	0	50	DHAA	
CCn1cnc2cc(NCc3nc4ccccc4n3C)ccc21	1063728	AFAYRZODNQXEMT-UHFFFAOYSA-N	305.385	3.555	0	50	DHAA	
OCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl	2666062	VLSCBDFRMSQISZ-UHFFFAOYSA-N	318.779	3.802	0	50	DHAA	
CCOc1ccc(CNCc2cccnc2)cc1Br	10315525	PORJQNNOCNEOLR-UHFFFAOYSA-N	321.218	3.533	0	50	DHAA	
COc1ccccc1NC(=O)c1cc(C2CC2)nc2onc(C)c12	12777170	SXLOVZSQTUYUJU-UHFFFAOYSA-N	323.352	3.670	0	50	DHAA	
CCc1ccc(C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)s1	13328152	VTUFWNJMJJWOPZ-NSHDSACASA-N	319.426	3.819	0	50	DHAA	
C[C@H](NCc1ccccc1C(F)(F)F)[C@@H](O)c1ccccc1	20312712	HTMPOPZDCKLWDK-BLLLJJGKSA-N	309.331	3.917	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)c3cccs3)cc2)nn1	38670787	YQHCUHUTGMQDJP-UHFFFAOYSA-N	311.366	3.891	0	50	DHAA	
O=C(O)c1cccnc1CN1CCC[C@@H](c2ccccc2)CC1	65371442	NKLRNEYBRAFXPI-MRXNPFEDSA-N	310.397	3.550	0	50	DHAA	
C[C@H](Nc1nc(C2CCCC2)nc2c1CNC2)c1ccccc1	72163492	TYYATXYOOAZABJ-ZDUSSCGKSA-N	308.429	3.911	0	50	DHAA	
c1ccc(Nc2nc(N[C@H]3C[C@@H]4CC[C@@H]3C4)c3nc[nH]c3n2)cc1	100016035	SLLSODGWHDUMRG-BZPMIXESSA-N	320.400	3.697	0	50	DHAA	in-vitro
COc1ccc(CC(=O)Nc2ccc(-c3cnco3)cc2)cc1	133098591	XDRKKVCJOSWJAR-UHFFFAOYSA-N	308.337	3.531	0	50	DHAA	in-vitro
O[C@@H](COc1ccc(Cl)c2cccnc12)CC(F)(F)F	189407763	GXMFKWCJIYEUTC-MRVPVSSYSA-N	305.683	3.580	0	50	DHAA	
C[C@H]1CN(C(=O)OC(C)(C)C)c2ncc(Br)cc21	202311305	CJZVQZYRIKGSRJ-QMMMGPOBSA-N	313.195	3.703	0	50	DHAA	
CCOc1ccc(C(=O)N2CCCC[C@@H]2c2nccs2)o1	223138424	RREABDBTVWHWCV-LLVKDONJSA-N	306.387	3.502	0	50	DHAA	
Cc1nnc2ccc(N[C@H]3CC(C)(C)CCc4ccccc43)nn12	225644925	UVIAFNSGQPCRJL-INIZCTEOSA-N	321.428	3.948	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)c1ccnn1CC(F)F	252511102	ZTXPRFLSTZSEJB-CYBMUJFWSA-N	313.392	3.579	0	50	DHAA	
CC(C)CCc1nc(CN2CCC[C@H](CCC(=O)O)C2)cs1	263026344	ARGCHCBFTJCDEC-CQSZACIVSA-N	324.490	3.809	0	50	DHAA	
CO[C@@](C)(c1nc(-c2ccccc2OC(F)F)no1)C1CC1	291123825	VIHVZVQKJHELGI-OAHLLOKOSA-N	310.300	3.610	0	50	DHAA	
COc1cnc(F)c(CNC2(c3nc(C)cs3)CCCC2)c1	864095849	ICJVZMXBDJNABJ-UHFFFAOYSA-N	321.421	3.553	0	50	DHAA	
Cc1cc2cc(NC(=O)CC[C@@H]3CCCCN3C)ccc2o1	952860051	AYOZUCKDSZZBRO-INIZCTEOSA-N	300.402	3.944	0	50	DHAA	
Cc1cc([C@H](C)NC(=O)c2nc[nH]c2C(F)(F)F)c(C)s1	1141555728	SQNQBJNUIZBBSC-ZETCQYMHSA-N	317.336	3.598	0	50	DHAA	
CSc1ccccc1Nc1ccc(CC(=O)N(C)C)cc1	1211064403	ASXZRRJUDGWGKQ-UHFFFAOYSA-N	300.427	3.783	0	50	DHAA	
CN(C)Cc1cccc(-c2nccn2-c2ccc3c(c2)COC3)c1	1772806600	BXYWRRVUOSOFMQ-UHFFFAOYSA-N	319.408	3.631	0	50	DHAA	
c1cc(-c2nccn2CC[C@@H]2CCCCN2)c2ccncc2c1	1857685393	UWWXTSCDRNKFKW-INIZCTEOSA-N	306.413	3.631	0	50	DHAA	
CCOc1ccc2nc(-c3nccn3[C@@H]3CC[C@@H](N)C3)ccc2c1	1857720707	GGNUXBVDICFGJY-HUUCEWRRSA-N	322.412	3.549	0	50	DHAA	
Cc1ccccc1[C@@H](NC(=O)c1ccc(CC(=O)O)cc1)C1CC1	1875268927	YDAWPJNIYXVLRV-IBGZPJMESA-N	323.392	3.503	0	50	DHAA	
Cc1cccc(NS(=O)(=O)c2cccc([C@@H]3CC3(F)F)c2)c1	1875290864	FZRNDUHJXFILCW-HNNXBMFYSA-N	323.364	3.918	0	50	DHAA	
c1cc(CN2CC(Cc3cccs3)C2)cc(-c2cn[nH]c2)c1	2325856914	IBKOVPVIXXUICU-UHFFFAOYSA-N	309.438	3.813	0	50	DHAA	
Cc1nc2scc(-c3cccs3)c2c(=O)n1-n1cccc1	91915	IKKGAMCUKQOJMU-UHFFFAOYSA-N	313.407	3.608	0	50	DHAA	
CCOc1ccc(NC(=O)CSCc2ccccc2)cc1	402146	ZQRPGXJOYXWUQK-UHFFFAOYSA-N	301.411	3.957	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(N2CCCCC2)cc1	450858	AKQRIMAIGHZUEL-UHFFFAOYSA-N	310.397	3.938	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1	470212	FTCZINRRYMJSJO-GFCCVEGCSA-N	314.410	3.764	0	50	DHAA	
COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(C)n1	498694	YXNAGBDBINETRW-UHFFFAOYSA-N	301.733	3.769	0	50	DHAA	
FC(F)(F)c1cccc(-n2c(S)nnc2-c2ccncc2)c1	621271	OJCBHBQDNVIXFI-UHFFFAOYSA-N	322.315	3.637	0	50	DHAA	
CCOC(=O)N[C@H](c1cccc(Cl)c1)[C@H]1CCCCC1=O	1394513	RTBLIWRWSBQCLP-DZGCQCFKSA-N	309.793	3.887	0	50	DHAA	
O=C(Nc1cccc2ccccc12)C(=O)NC1CCCCCC1	2989577	BBRSCRWHWQVLAD-UHFFFAOYSA-N	310.397	3.617	0	50	DHAA	
COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2	4512839	KVANGSRRXKJYSW-UHFFFAOYSA-N	314.414	3.823	0	50	DHAA	
CC1(NC(=O)C2CCN(Cc3ccccc3)CC2)CCCCC1	72437381	PNDMLKCBLMSHKE-UHFFFAOYSA-N	314.473	3.738	0	50	DHAA	
Cc1nc2c(NCCCSC3CCCCC3)ncnc2o1	91987523	GVDRXEZLWVCZAQ-UHFFFAOYSA-N	306.435	3.794	0	50	DHAA	
CCCCOC(=O)N1CCC[C@@H](c2nccn2CCCC)C1	95379581	SRQCNUXWTCVDQU-OAHLLOKOSA-N	307.438	3.799	0	50	DHAA	
COC(=O)c1ccc2nc(-c3ccccc3C(F)(F)F)cn2c1	118101795	LWGWBQNEGWDMJP-UHFFFAOYSA-N	320.270	3.807	0	50	DHAA	
O=C(c1c(F)ccc(F)c1F)N(CC1CC1)c1cccnc1	121469137	QTCLJLXRPZOMBK-UHFFFAOYSA-N	306.287	3.556	0	50	DHAA	
CCO[C@H]1C[C@@H](NC(=O)c2ccc(-n3cccc3)cc2)C12CCC2	170638832	JUGCMNMHORZNMY-MSOLQXFVSA-N	324.424	3.555	0	50	DHAA	
COc1ccc([C@H](Nc2ncnc3onc(C)c23)C(C)C)cc1	193383422	JCVFEUMKYVMQKR-OAHLLOKOSA-N	312.373	3.744	0	50	DHAA	
CN(Cc1coc(-c2ccccc2)n1)Cc1cc(C2CC2)n[nH]1	216076368	YLKDZANNBLEGHT-UHFFFAOYSA-N	308.385	3.574	0	50	DHAA	
Cc1cc(C)nc(N[C@H](c2ccc(Cl)cc2)[C@H]2CCOC2)n1	225559890	XDEMINKXCKTOIO-GOEBONIOSA-N	317.820	3.937	0	50	DHAA	
CC(=O)c1ccc(C(=O)N(Cc2ccc(C)s2)C(C)C)o1	225560687	KPQORQIMMLGAGW-UHFFFAOYSA-N	305.399	3.903	0	50	DHAA	
CC(C)=CCC[C@@H](C)CCN1CCO[C@](C)(c2cnn(C)c2)C1	230289393	QBNWOOBCEQVTKT-MJGOQNOKSA-N	319.493	3.740	0	50	DHAA	
CN(C(=O)CCSCc1ccccc1)C1CCSCC1	244852954	VCPGUTSZYCPUPW-UHFFFAOYSA-N	309.500	3.664	0	50	DHAA	
FC(F)(F)c1cnc(-c2nc[nH]n2)c(Oc2ccccc2)c1	261494917	SNWVMNSNMTUSJG-UHFFFAOYSA-N	306.247	3.678	0	50	DHAA	
CCc1c(C(=O)N[C@@H]2CCOC(C)(C)C2)oc2ccccc12	296515737	MIIQFRZQPHEEMV-GFCCVEGCSA-N	301.386	3.683	0	50	DHAA	
CSCc1cccnc1C(=O)Nc1ccc2nc(C)oc2c1	352234920	OXHFELQBZPXIDQ-UHFFFAOYSA-N	313.382	3.647	0	50	DHAA	
CC(C)(C)c1cnc(CCC(=O)N2CC3(CCC3)[C@H]2C2CC2)o1	365782860	SWAPWQFXOSLIML-QGZVFWFLSA-N	316.445	3.696	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)Nc1ccc2scnc2c1	505887538	BKNCBSFTVBOSTF-UHFFFAOYSA-N	314.414	3.888	0	50	DHAA	
ClC(Cl)(Cl)c1nc(C2(c3ccccc3)CC2)no1	526056007	SFFUYTOGHWDGFX-UHFFFAOYSA-N	303.576	3.976	0	50	DHAA	
CC[C@@H](Cc1ccccc1)NC[C@H](O)c1ccc(Cl)cc1	815631055	KQDNXHWOFFFHKW-ROUUACIJSA-N	303.833	3.984	0	50	DHAA	
CC[C@@H]1C=CCN1C(=O)c1cc(C)sc1NC(=O)C(C)(C)C	952976363	NOUUYCVRSBICRH-GFCCVEGCSA-N	320.458	3.832	0	50	DHAA	
C[C@]12C[C@@H]1CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2	1772814875	SOOZPZUZIUANME-NOZJJQNGSA-N	303.711	3.841	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@H](C)Sc3nc[nH]n3)n2)cc1	1875260125	CNPZAMIPDRMZHZ-JTQLQIEISA-N	315.402	3.831	0	50	DHAA	
Clc1nc2[nH]ccc2c(=NCc2ccc3sccc3c2)[nH]1	1875275472	YRXLQXLRFZAFCN-UHFFFAOYSA-N	314.801	3.860	0	50	DHAA	
CCc1c(C)[nH]c2ccccc2c1=NCCNc1cccc(F)n1	1875341850	KTIDMOWCWHYCJW-UHFFFAOYSA-N	324.403	3.586	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)cs1	1875381034	HZAUZRLDBFWLTC-KXBFYZLASA-N	300.427	3.592	0	50	DHAA	
Cc1nc2cncc(-c3cc(CN4CCCC4)ccc3F)c2n1C	2325773008	ILUATUZUIJYZBP-UHFFFAOYSA-N	324.403	3.679	0	50	DHAA	
Cc1c(C(=O)O)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2	250151	FEJAFLYSXGIPNW-SNVBAGLBSA-N	303.745	3.587	0	50	DHAA	
O=C(NCc1ccc(F)cc1)c1cccc(Br)c1	253638	NTAIFPRNUAKMCH-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	
CC[C@@H](C)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1	367798	ONXHMNSDLHHERY-LLVKDONJSA-N	302.399	3.985	0	50	DHAA	
CCOc1cccc(OC)c1[C@@](O)(c1ccccc1)C(C)C	399600	KLJRJPVXKJCMDM-IBGZPJMESA-N	300.398	3.986	0	50	DHAA	
COc1ccc(NC(=O)CSCc2ccccc2C)cc1	444254	LFCNAMBAWYAWIA-UHFFFAOYSA-N	301.411	3.876	0	50	DHAA	
COc1ccccc1NC(=O)[C@H](C)SCc1ccccc1	460205	DYJDAMDMEGADHM-ZDUSSCGKSA-N	301.411	3.956	0	50	DHAA	
COC(=O)c1cn(CCOc2ccccc2F)c2ccccc12	555872	IRKSSJSTFDJLEJ-UHFFFAOYSA-N	313.328	3.646	0	50	DHAA	
O=C1C[C@H](c2ccccc2)Cc2nc(NCc3ccco3)ncc21	612428	OSXHGZHXBFCWMZ-CQSZACIVSA-N	319.364	3.594	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1	6546061	PRWGUPNWPKWUQB-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
Cn1c(NC(=O)c2cccc3ccccc23)nc2ccccc21	6628745	SILDUGRGUSNXMA-UHFFFAOYSA-N	301.349	3.979	0	50	DHAA	
Cc1cccc(C(=O)N[C@@H](C)c2nc(-c3cccc(C)c3)no2)c1	6702280	UEYGGBXZWUALOT-AWEZNQCLSA-N	321.380	3.844	0	50	DHAA	
O=C(NCc1ccccc1)c1ccc(CN2CCCCC2)cc1	10327896	JAEDQRPDBJRTAD-UHFFFAOYSA-N	308.425	3.603	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2C1	18241659	DJKDBXGAOQXFLV-DVVUODLYSA-N	312.196	3.919	0	50	DHAA	
FC(F)(F)c1cccc([C@H](c2ccccc2)N2CCNCC2)c1	22127349	VOQCGPJENVDOCK-KRWDZBQOSA-N	320.358	3.700	0	50	DHAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(F)cc4)cn1c23	33088852	HLIMQIZONRRGNS-LLVKDONJSA-N	322.339	3.510	0	50	DHAA	
c1ccc(-c2ncn(CCN3CCCC3)c2-c2ccco2)cc1	65388133	APMIQEOPXDZRKU-UHFFFAOYSA-N	307.397	3.906	0	50	DHAA	
Cc1c[nH]c(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3)C2)c1	71707857	VGKRSJCGRKHTSS-INIZCTEOSA-N	314.404	3.947	0	50	DHAA	
Cc1cccc2[nH]c([C@H]3CCCN(Cc4ncccc4F)C3)nc12	72149896	VZMUJSWYQREYRG-AWEZNQCLSA-N	324.403	3.785	0	50	DHAA	
COc1ccnc(CN2CCC[C@@H]2c2ccc(F)cc2)c1OC	72165587	ATXRXVPCYXASOQ-MRXNPFEDSA-N	316.376	3.575	0	50	DHAA	
c1cc(Cn2cc(-c3ccc([C@H]4CCCCO4)s3)nn2)co1	91987203	PNQXUCUXBCOJOY-CQSZACIVSA-N	315.398	3.890	0	50	DHAA	
COc1ccc([C@H](C)Nc2nc3c(s2)c(C)nn3C)cc1F	96132681	QPOLIZNUDQJLRL-QMMMGPOBSA-N	320.393	3.659	0	50	DHAA	
COc1ccc(CN(C)Cc2cc(C3CC3)on2)cc1Cl	97474889	QGTOAKOPVJCEKU-UHFFFAOYSA-N	306.793	3.846	0	50	DHAA	
O=C(COC1CCCCC1)N1CC=C(c2cccs2)CC1	117720034	JHUAQSGAFBDQHI-UHFFFAOYSA-N	305.443	3.713	0	50	DHAA	
CC[C@@H]1CCN(C(=O)Cc2csc(-c3cccc(C)c3)n2)C1	130904164	RXRWDBKIDDCPEG-CQSZACIVSA-N	314.454	3.920	0	50	DHAA	
Oc1ccc(C2=CCN(Cc3ccc4c(c3)CCO4)CC2)cc1	171945100	GARLBMKXMPYPNM-UHFFFAOYSA-N	307.393	3.616	0	50	DHAA	
C[C@H](Cc1ccccc1F)Nc1ccccc1C[S@](C)=O	188465333	UVFOWADAKDTMEW-ASSNKEHSSA-N	305.418	3.747	0	50	DHAA	
O=C(CCc1ccc(-c2ccccc2)cc1)NC[C@@H]1CCCOC1	219599319	BZNBVSICOVIBIM-SFHVURJKSA-N	323.436	3.829	0	50	DHAA	
CC[C@@H](COC)NC(=O)Nc1ccc2c(c1)cc(C)n2CC	299798190	QKFKUHNNUQUKQI-AWEZNQCLSA-N	303.406	3.516	0	50	DHAA	
CCCc1[nH]ccc1C(=O)N1CCC(OCCC(C)C)CC1	421753096	XUYGCVDAKONPRC-UHFFFAOYSA-N	306.450	3.635	0	50	DHAA	
CCC[C@H](C)NC(=O)N(C)Cc1c[nH]nc1-c1ccc(F)cc1	426495843	QGCVDRIQRHOVGJ-LBPRGKRZSA-N	318.396	3.546	0	50	DHAA	
Cc1cccc([C@H](C)c2nc([C@@H]3CCC4(C3)OCCO4)no2)c1	1775998296	VZZAEGPWCCMGQQ-DZGCQCFKSA-N	314.385	3.540	0	50	DHAA	
O=C(Cc1ccc(O)c(Cl)c1)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857667082	IHYZRWAZAIQAAT-MJBXVCDLSA-N	307.821	3.531	0	50	DHAA	
Cc1nc(-c2scc3c2CCCC3)n([C@@H]2CCCC[C@H]2O)n1	1857669917	CHIKAIYEJPRECG-HUUCEWRRSA-N	317.458	3.670	0	50	DHAA	
COc1c(C)cc(C)cc1-c1nccn1CC[C@H]1CCCOC1	1857696504	DHTGLWFWDHNQLG-MRXNPFEDSA-N	314.429	3.992	0	50	DHAA	
CCCc1ccc2[nH]c(-c3ccnn3[C@@H]3CC3(F)F)nc2c1	1875407920	KGAIHYOLFDKOPJ-CQSZACIVSA-N	302.328	3.959	0	50	DHAA	
Cc1cccc2cc(C(=O)N3CC[C@@H](C(=O)O)C3(C)C)sc12	2325778304	PZGZQPLOWBJTMZ-LBPRGKRZSA-N	317.410	3.535	0	50	DHAA	
O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)N[C@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	2325880155	XBELUJMMUMMSIF-FQLVINLRSA-N	302.462	3.547	0	50	DHAA	
O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1cccs1	38967	CNYPHPNVYMPVCA-UHFFFAOYSA-N	308.211	3.856	0	50	DHAA	
CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1	79783	DTTDVOXGZPVSPR-UHFFFAOYSA-N	320.421	3.944	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)n1cnc2ccccc21	106802	PRLOVVDLYLXLCL-UHFFFAOYSA-N	300.745	3.717	0	50	DHAA	
O[C@@]1(c2ccc(Cl)cc2)C[n+]2ccccc2N1c1ccccc1	390310	HZBIPJFLGNEBSX-LJQANCHMSA-N	323.803	3.625	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)N2CCCc3ccccc32)c1	463523	FITHFEIOXPFPNT-UHFFFAOYSA-N	322.408	3.874	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)N1CCc2ccccc21	475832	FRZDGSQLKZUCOB-GFCCVEGCSA-N	301.773	3.697	0	50	DHAA	
COc1nc2c(C)cccc2cc1-c1noc(-c2ccco2)n1	528994	SFHPLLXPEFQMTA-UHFFFAOYSA-N	307.309	3.862	0	50	DHAA	
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccncc1	861579	UGSQPVZOTCDDDV-UHFFFAOYSA-N	314.348	3.877	0	50	DHAA	
Cc1cccc2cc3c(NC(=O)c4cccs4)nn(C)c3nc12	1292241	VWMXUNFZRFLWMN-UHFFFAOYSA-N	322.393	3.744	0	50	DHAA	
O=C(CCc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F	2741805	XKGHBLQDZXPFBQ-UHFFFAOYSA-N	315.241	3.953	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)NOCc3ccccc3)no2)cc1	2797689	SESYYVDIRKYRHM-UHFFFAOYSA-N	308.337	3.512	0	50	DHAA	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21	3870820	CQOQDQWUFQDJMK-MGYLJIMESA-N	302.414	3.618	0	50	DHAA	in-vitro
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Oc1cccc3cccnc13)CC2=O	4810965	MBFAJMXGNCZOKK-UXHICEINSA-N	323.392	3.926	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	12138835	LTTHTUSPBKBHIH-UHFFFAOYSA-N	317.433	3.669	0	50	DHAA	
O[C@@H](CNC1CCCC1)COc1ccccc1-c1ccccc1	12420063	XLTQBLVLAQSYTA-SFHVURJKSA-N	311.425	3.626	0	50	DHAA	
Cc1ccc(CN2CCC(C(=O)Nc3ccccc3)CC2)cc1	15550708	FZDXHMKECYBJGV-UHFFFAOYSA-N	308.425	3.846	0	50	DHAA	
Cc1nc(N2c3ccccc3C[C@@H]2C)nc2c1C(=O)C[C@H](C)C2	16651530	ZNIOSOQIIPNHPD-NEPJUHHUSA-N	307.397	3.633	0	50	DHAA	
O=C(O)CC1(CN2CC3(CCCCC3)CC2=O)CCCCC1	22059760	WJUZRUVUDOFJAK-UHFFFAOYSA-N	307.434	3.594	0	50	DHAA	in-vitro
CCOC(=O)[C@H](C(C)=O)C1c2ccccc2Oc2ccccc21	39264023	MKNUBTAREXENAR-QGZVFWFLSA-N	310.349	3.693	0	50	DHAA	
C[C@H](c1ccon1)N(C)C(=O)CSCc1ccccc1Cl	55404992	ASJJMEHVQNCINV-LLVKDONJSA-N	324.833	3.781	0	50	DHAA	
CC(C)CC[C@@H](C)NC(=O)c1cc(COc2ccccc2)[nH]n1	67726575	RWYKREGWHBXBGO-CQSZACIVSA-N	315.417	3.543	0	50	DHAA	
C[C@@H](Cc1ccccn1)N(C)C(=O)c1ccc(-c2ccccc2)[nH]1	67867989	MCVHRBXHKRRSCW-HNNXBMFYSA-N	319.408	3.780	0	50	DHAA	
Cc1n[nH]cc1NC(=O)Nc1ccccc1COc1ccccc1	120132371	ZUGHWMUIPSAVQG-UHFFFAOYSA-N	322.368	3.941	0	50	DHAA	
CC(C)c1ccc(CN(C(=O)c2coc(CN)c2)C2CC2)cc1	187270429	HVRTUOUNSXZGGF-UHFFFAOYSA-N	312.413	3.667	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H]1CCC[C@H](C2CC2)C1	190436704	PBBFZKYDZGHBJD-XSLAGTTESA-N	317.477	3.682	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)CCc1ccccc1Cl	222728359	XXEWNNMIKSIVBV-HNNXBMFYSA-N	309.837	3.690	0	50	DHAA	
Cc1oc2ncnc(NC(=O)c3ccc(F)cc3Cl)c2c1C	225399935	WTHOFRPZKXMAKH-UHFFFAOYSA-N	319.723	3.884	0	50	DHAA	
CCn1nc(C)c([C@H](C)N[C@H]2CCOc3ccc(F)cc32)c1C	225475260	WWZPNJBXEYRSQV-ZBEGNZNMSA-N	317.408	3.833	0	50	DHAA	
CCCn1ncc(CN2CCc3ccc(OC)cc3[C@@H]2C)c1C	244601827	DSHPQFINEIFQKY-HNNXBMFYSA-N	313.445	3.729	0	50	DHAA	
Cc1ccc(S(=O)(=O)n2c(Cl)cc3ccccc32)cc1	261493791	JHGWINGINSCCMW-UHFFFAOYSA-N	305.786	3.840	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1cccc(F)c12	261506819	BHCCCUMSOUIHOM-UHFFFAOYSA-N	306.381	3.520	0	50	DHAA	
Cc1cc(C(C)(C)C)cc(C)c1Cc1noc([C@H]2CCNC2)n1	320481219	SQLQHNNUWFWPDI-AWEZNQCLSA-N	313.445	3.652	0	50	DHAA	
Cc1cc2cc[nH]c2cc1NC(=O)[C@H](O)c1ccccc1Cl	408514264	PQGBRWXDNISEGF-MRXNPFEDSA-N	314.772	3.802	0	50	DHAA	
C[C@@H](CC(=O)c1ccc(Cl)cc1)C(=O)OCc1cncs1	761143896	KSNCSFVYXXOSRI-JTQLQIEISA-N	323.801	3.749	0	50	DHAA	
Cc1ccccc1C[C@@H](NCc1ccc(NC(N)=O)cc1)C1CC1	793527141	UAPWJBUWUUGXNU-LJQANCHMSA-N	323.440	3.597	0	50	DHAA	
CN(CCc1ccccn1)Cc1ccc([C@@H]2CCCCO2)o1	823709200	GQDPMWFLZWJYQL-KRWDZBQOSA-N	300.402	3.591	0	50	DHAA	
O=C(Oc1cccc2c1CCC2)c1csc(C(F)(F)F)n1	842939676	WYFYRLNZONFUCX-UHFFFAOYSA-N	313.300	3.870	0	50	DHAA	
Cc1oc(Br)cc1C(=O)Nc1ccnn1C1CCC1	890361951	GEGNDRWPOXIBQE-UHFFFAOYSA-N	324.178	3.524	0	50	DHAA	
Cc1c(CN[C@@H]2c3ccccc3C[C@@H]2O)ccc2ccccc12	1875316781	GIAHHTAQEXUXRF-LEWJYISDSA-N	303.405	3.896	0	50	DHAA	
O=C(O)[C@@H]1CCC2(CCC2)N(Cc2cc3ncccc3s2)C1	2325798311	JGNWGZKPFNGAGK-GFCCVEGCSA-N	316.426	3.516	0	50	DHAA	
Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1	111318	FIOLBSHPQPLBMM-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1ccccc1	144044	HKRIOXWUKJQBCJ-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
CCOC(=O)[C@H]1CCCN(Cc2cccc(Cl)c2Cl)C1	237409	XAUOBKKPUIQVDC-LBPRGKRZSA-N	316.228	3.769	0	50	DHAA	
O=C(CC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F	255092	BNRFXWSJKVJVOF-UHFFFAOYSA-N	307.271	3.917	0	50	DHAA	
CN(C)Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2	357080	UOWGEHUPKGKPJJ-UHFFFAOYSA-N	314.454	3.941	0	50	DHAA	
O=C(c1ccccc1)[C@](O)(Cc1ccccc1)c1ccccc1	2022991	YOJAHTBCSGPSOR-NRFANRHFSA-N	302.373	4.000	0	50	DHAA	
O=S(=O)(Oc1cc(Cl)ccc1Cl)c1ccccc1	2836953	CBOBGIBDDHLASY-UHFFFAOYSA-N	303.166	3.761	0	50	DHAA	
O=C(COc1ccc2ccccc2c1)NCCc1ccccc1	4577011	JWDGXERGQXIULA-UHFFFAOYSA-N	305.377	3.578	0	50	DHAA	
Clc1cc(Br)ccc1OCCCn1ccnc1	6414091	AHRIUVXVJYPBNU-UHFFFAOYSA-N	315.598	3.768	0	50	DHAA	
O=C(Nc1cccc(C(=O)Nc2nccs2)c1)c1ccccc1	6595340	YLAIIHGBBKNEMU-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
CC(=O)Nc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1	13124567	KXDRZYJTTYXIEO-DHZHZOJOSA-N	321.336	3.571	0	50	DHAA	
Cc1cc(Cl)ccc1OCc1n[nH]c(-c2ccc(O)cc2)n1	13124722	LHBZAQCGCIGQNQ-UHFFFAOYSA-N	315.760	3.718	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccccc1Br)c1ccncc1	13745370	MQQJTVMCXAACEL-SNVBAGLBSA-N	320.190	3.727	0	50	DHAA	
COC(=O)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1	19608770	BGIXUKDRTPKKBX-UHFFFAOYSA-N	320.392	3.513	0	50	DHAA	
COc1c(Br)cc(Br)c2cccnc12	38537186	IJANXCJVULGZRF-UHFFFAOYSA-N	316.980	3.768	0	50	DHAA	in-vitro
CC[C@@H](C)N(Cc1cccnc1)C(=O)c1cccc(Cl)n1	55088937	FOFFNLHMIYTFOQ-GFCCVEGCSA-N	303.793	3.571	0	50	DHAA	
CCCN(CC)C(=O)c1ccc2nc(-c3ccccc3)cn2c1	82106896	HEUJSOWKEOOBJI-UHFFFAOYSA-N	307.397	3.873	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CCCC[C@H]2c2nccs2)on1	91656618	CZXZWUYJSRUYJV-ZDUSSCGKSA-N	319.430	3.697	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N[C@@H]1CCc2c(Cl)cccc21	131528927	LUQBFGTUGWPVPX-RFAUZJTJSA-N	317.820	3.587	0	50	DHAA	
CCN(CC)CCCSc1nnc(Cc2cccs2)o1	170605602	AOXIKASJKXOLLJ-UHFFFAOYSA-N	311.476	3.546	0	50	DHAA	
CC(=O)c1cc(CN2CCC(c3ccncc3)CC2)cs1	216523245	PLCPQKRTMRYRTG-UHFFFAOYSA-N	300.427	3.725	0	50	DHAA	
CCc1ccccc1CC(=O)Nc1cccc([C@H](C)C(=O)O)c1	263047123	DOSADSMFCCZPHT-ZDUSSCGKSA-N	311.381	3.618	0	50	DHAA	
C=Cc1ccc(C(=O)N(C)[C@@H]2CCN(Cc3ccccc3)C2)cc1	341537252	DFDSVCBOZRNLDG-HXUWFJFHSA-N	320.436	3.676	0	50	DHAA	
Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@H]1CC2CCC1CC2	351682951	MRYONRFNVAJPGZ-HTWSVDAQSA-N	323.440	3.798	0	50	DHAA	
Nc1ncccc1-c1cccc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)c1	584889859	LCGDQODDHKDJQK-OWQGQXMQSA-N	321.424	3.639	0	50	DHAA	
CC1=CC[C@@](C)(C(=O)Nc2ccc(OCC(=O)O)cc2C)CC1	659131359	NQFFYPLOFKJQDE-GOSISDBHSA-N	317.385	3.533	0	50	DHAA	
CC(C)(C)N1CC[C@H]1c1nc(-c2nccc3ccccc23)no1	952881905	KGIZPAQXIKEIGD-AWEZNQCLSA-N	308.385	3.830	0	50	DHAA	
CCOc1cc(C)c(CN[C@H](C)c2n[nH]c(C)n2)cc1C(C)C	952972294	WWKDOQMUTPQRRY-CYBMUJFWSA-N	316.449	3.794	0	50	DHAA	
Nc1nc(CCCNCc2cccc(-c3ccco3)c2)cs1	1506419846	KRYPYWZFHMTBPZ-UHFFFAOYSA-N	313.426	3.708	0	50	DHAA	
CC(=O)c1cnc(NCc2ccc(Cl)c(Cl)c2)nc1C	1704312388	ANFNAGDSJMZZHU-UHFFFAOYSA-N	310.184	3.907	0	50	DHAA	
CCOCc1nc(C)cc(N2CCCC[C@@H]2c2ccco2)n1	1775994541	LFBTWTYQXVCRBN-CQSZACIVSA-N	301.390	3.646	0	50	DHAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2Cc1cc(C)c(OC)cc1C	1857675621	BGDSACMZRURDSY-KVSKMBFKSA-N	317.429	3.530	0	50	DHAA	
Cc1noc2cc(C(=O)N3CC[C@@H](c4ccccc4)C3)ccc12	1875323047	UNCMQTHIMGPJCO-MRXNPFEDSA-N	306.365	3.766	0	50	DHAA	
CCOc1ccc(-c2ccc3c(C(=O)O)n[nH]c3c2)c(CC)c1	2325825811	CTICXXAJUCKSSF-UHFFFAOYSA-N	310.353	3.889	0	50	DHAA	
O[C@@H]1CN(Cc2cccc(Cl)c2)CC[C@H]1c1ccccc1	2356143163	WYPKYWVGLZMSBE-ZWKOTPCHSA-N	301.817	3.690	0	50	DHAA	
O=C1CCCC[C@@H]1[C@@](O)(C(=O)c1ccccc1)c1ccccc1	330250	PXBWAWRNLQTXPA-FXAWDEMLSA-N	308.377	3.516	0	50	DHAA	
Cc1cc(C)c2c(n1)nn1c(Nc3ccccc3)cc(C)nc21	2202134	ATFIMCMAQKMBDH-UHFFFAOYSA-N	303.369	3.946	0	50	DHAA	
O=Cc1c[nH]c2c(Br)cc(Br)cc12	5888729	JNRVKWFIKFDURF-UHFFFAOYSA-N	302.953	3.505	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1c(C)cc(C)cc1C	6731210	POIIQAGXTKZXKB-UHFFFAOYSA-N	303.383	3.712	0	50	DHAA	
c1ccc(CCSCCSCCc2ccccn2)nc1	7486122	YDPDVMHQFYTZDI-UHFFFAOYSA-N	304.484	3.728	0	50	DHAA	
CCC(CC)N1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccc(Cl)cc1	12336303	GSDOSNHMOWITKP-HOCLYGCPSA-N	323.820	3.893	0	50	DHAA	
Cc1cccc(O[C@@H](C)C(=O)Nc2cc(C(C)(C)C)on2)c1C	16602637	OTIMFQLXNGKBGE-ZDUSSCGKSA-N	316.401	3.995	0	50	DHAA	
Cc1ccc(NC(C)C)c(C(=O)N(C)CCc2ccccn2)c1	55327309	GBERSIZRDHDDLL-UHFFFAOYSA-N	311.429	3.525	0	50	DHAA	
CSCc1ccc(C(=O)N(C)C/C=C/c2ccccc2)o1	65382603	JZAIHNIJXHSNSH-RMKNXTFCSA-N	301.411	3.928	0	50	DHAA	
COc1cc(OC)c(-c2c(-c3ccccc3)ncn2C)cc1OC	65407553	CIMRNRBRMYUCOX-UHFFFAOYSA-N	324.380	3.780	0	50	DHAA	
CC(C)Cc1cc(C(F)F)c2c(n1)sc1c(O)cc(=O)[nH]c12	67620991	BAAASFKFXLUIQS-UHFFFAOYSA-N	324.352	3.980	0	50	DHAA	
COc1c(F)cccc1C(=O)N(C)Cc1cccc2ncccc12	67834009	SFLFZNTVCQOPMY-UHFFFAOYSA-N	324.355	3.655	0	50	DHAA	
COc1ccc(OC)c([C@@H]2CC(O)=Nc3c2cnn3C(C)C)c1	71282594	YFEPTJQHIPQUMY-LBPRGKRZSA-N	315.373	3.605	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2cc3c([nH]c2=O)CC[C@H](C)C3)cc1	71384756	FQEPOGSCFCTDDF-ZDUSSCGKSA-N	324.424	3.875	0	50	DHAA	
O=C(Cc1cccc(O)c1)N1CCCC[C@@H]1c1ccc(F)cc1	77437008	BORRMEQPNVEXOL-GOSISDBHSA-N	313.372	3.828	0	50	DHAA	
Cc1ncsc1CN1CCC[C@@H](c2cccc(C(=O)O)c2)C1	95384200	ABBMUIVGHKAWDP-OAHLLOKOSA-N	316.426	3.529	0	50	DHAA	
CCN(C)[C@@H]1CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C1	170616797	JIIAKJLVXRYYLZ-GXTWGEPZSA-N	316.367	3.672	0	50	DHAA	
Cc1ccc2c(-c3ccccc3)nc(NC(C)(C)CO)nc2c1	170618406	YLMLVENLVZQZKY-UHFFFAOYSA-N	307.397	3.788	0	50	DHAA	
C[C@@H]1CO[C@@H](c2cccc(Cl)c2)CN1C(=O)c1ccoc1	187044153	IJBUPNHGABKPPD-IAQYHMDHSA-N	305.761	3.535	0	50	DHAA	
C[C@@H](CNc1ccccc1N1CCC(O)CC1)c1ccccc1	194579322	OUHVAWGWWUKUMP-INIZCTEOSA-N	310.441	3.863	0	50	DHAA	
Cc1noc2ncnc(N[C@H]3CCc4c(Cl)cccc43)c12	195510723	PPGRETRKCGXHJE-LBPRGKRZSA-N	300.749	3.679	0	50	DHAA	
O=C(OCc1cc(-c2cccc(F)c2)on1)[C@H]1CC=CCC1	225621024	SCDVYDAOBAGUOY-LBPRGKRZSA-N	301.317	3.880	0	50	DHAA	
CC(C)n1ccnc1-c1cccc(C(=O)NCCc2ccco2)c1	299798283	QZCMRHYOVVGZFG-UHFFFAOYSA-N	323.396	3.697	0	50	DHAA	
Cc1cc2cc(CNCc3cnc4n3CCCC4)oc2cc1C	376717157	QGCYFGYKNAGSLP-UHFFFAOYSA-N	309.413	3.872	0	50	DHAA	
Cc1csc([C@H](C)Nc2nccn3nc(C(C)(C)C)cc23)n1	388349743	PLSFRJWKCLGBPR-NSHDSACASA-N	315.446	3.965	0	50	DHAA	
Nc1cc(CN2CCCC[C@@H]2c2ccc(Cl)cc2)ccn1	411799020	VWKUHPYAQATFLI-MRXNPFEDSA-N	301.821	4.044	0	50	DHAA	
Cc1ccc([C@H]2CCCCN2C(=O)c2nccc3cccnc23)o1	933450389	QAQTZOGRMOHEPM-OAHLLOKOSA-N	321.380	3.899	0	50	DHAA	
C[C@@H](NCc1ccc(Cl)o1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	952965671	FVCQTKZBZINDFY-ZBVBZRCCSA-N	309.837	3.742	0	50	DHAA	
O[C@@H](c1cccs1)C1CCN(Cc2ccc(F)cc2F)CC1	952987492	LDTDNKLEJQBACI-QGZVFWFLSA-N	323.408	3.972	0	50	DHAA	
CNc1nc(NCCCc2ccc(C(C)C)cc2)ncc1F	1529199020	TUFYUABZJYCIAI-UHFFFAOYSA-N	302.397	3.826	0	50	DHAA	
CCn1nc(COc2ccccc2OC)nc1CCC=C(C)C	2356154032	FTZYDMIKKVXMCK-UHFFFAOYSA-N	315.417	3.784	0	50	DHAA	
C[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccccn1	37348	MGTFCUWCQOFSSV-NSHDSACASA-N	306.818	3.532	0	50	DHAA	
CCc1cc(C)cc(OC[C@@H](O)Cn2c(C)nc3ccccc32)c1	242889	NRBZNDRFVRDPIW-KRWDZBQOSA-N	324.424	3.655	0	50	DHAA	
COc1ccc(NC(=O)CSc2cccc3cccnc23)cc1	440693	UMDUWUYJGVIVLW-UHFFFAOYSA-N	324.405	3.974	0	50	DHAA	
CCn1c2ccccc2c2cc(CN3CCC[C@H](O)C3)ccc21	2490681	FNDKJWBXYGZEKO-INIZCTEOSA-N	308.425	3.771	0	50	DHAA	
CC[C@@H](COC(=O)Nc1cccc2ccccc12)NC(=O)OC	2875328	BCNZBYCDOZBIAQ-ZDUSSCGKSA-N	316.357	3.523	0	50	DHAA	
COc1cccc(O)c1C(=O)Nc1ccccc1C(F)(F)F	3110229	TXCAFVXFRGVNCA-UHFFFAOYSA-N	311.259	3.672	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1ccccc1Br	4010838	CGYAEGNOMBJVDQ-UHFFFAOYSA-N	304.187	3.721	0	50	DHAA	in-vitro
Cc1ccc(O[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1	4833223	MFHFYTKJEOSXLM-ZIUDEIKKSA-N	313.441	3.847	0	50	DHAA	
O=C(NCc1ccco1)c1cccc(OCc2ccccc2)c1	4869289	WJYAHVCWVRZRGR-UHFFFAOYSA-N	307.349	3.789	0	50	DHAA	
Cc1ccc(N2CCN(C(=O)NC3CCCCC3)C[C@H]2C)cc1	6715635	RKTQKCUBSGHNFS-MRXNPFEDSA-N	315.461	3.548	0	50	DHAA	
Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2	6885180	GMNBFHFRZUGTDM-UHFFFAOYSA-N	300.427	3.529	0	50	DHAA	
Cc1cccc(-c2noc(CN(C)C(=O)c3ccccc3C)n2)c1	7720106	LSJJNOLDQNJIBL-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
CC[C@@H](C)N(Cc1cccnc1)C(=O)c1ccc(C(C)=O)s1	55270972	LXGHNRWVTIOSHI-GFCCVEGCSA-N	316.426	3.787	0	50	DHAA	
COc1ccc([C@@H]2CC(=O)Nc3onc(C)c32)c2ccccc12	65464697	FCPKUSREEZUJFT-AWEZNQCLSA-N	308.337	3.619	0	50	DHAA	
CCc1c(C)sc2ncnc(NCc3ccc(CN)cc3)c12	65492138	QLBPLIKCRMTLJA-UHFFFAOYSA-N	312.442	3.633	0	50	DHAA	
Clc1ccc(-c2noc3c2CN(C[C@H]2CCCO2)CC3)cc1	67771187	BAKSGHMQCJALGW-CQSZACIVSA-N	318.804	3.532	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2csc(N)n2)C1	91713249	UNWFGLJJXMZDRQ-KRWDZBQOSA-N	321.490	3.643	0	50	DHAA	
CC[C@H](Nc1nc2c(s1)c(C)nn2C)c1cccc(C)n1	96151959	BTIHQSSYKYBWNT-NSHDSACASA-N	301.419	3.605	0	50	DHAA	
CCn1cc(NC(=O)NCCCSc2ccccc2)c(C)n1	97675305	PTBKNCIHZFNVBM-UHFFFAOYSA-N	318.446	3.515	0	50	DHAA	
CC(C)c1ccc(C(=O)Nc2cnn(-c3ccccc3F)c2)cn1	126552344	QPAZOYKIFQFRGO-UHFFFAOYSA-N	324.359	3.782	0	50	DHAA	
CC(=O)[C@@H]1C[C@H](C(=O)Nc2cccc(-c3cnco3)c2)C1(C)C	129095392	NTCTUEHOTIBKLB-LSDHHAIUSA-N	312.369	3.531	0	50	DHAA	
COc1cccc([C@H]2CCN(C/C=C/c3ccccc3)C[C@@H]2O)c1	210135697	UQFTUPBAXGJFRO-ULJFZEHQSA-N	323.436	3.559	0	50	DHAA	
O=C(CCC1CC1)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	210419093	HRANXPCHQVFNLZ-UXHICEINSA-N	323.436	3.707	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)s1	247910260	DFPCUBSLWAHWGF-HZSPNIEDSA-N	320.458	3.795	0	50	DHAA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)Nc1cnc2onc(C)c2c1	269719972	PXRTWUPIHOZJJE-OLZOCXBDSA-N	313.382	3.643	0	50	DHAA	
CC(C)CN(Cc1nncn1C)[C@H](C)c1ccccc1Cl	408516297	UEXGOUJECLLKNI-CYBMUJFWSA-N	306.841	3.688	0	50	DHAA	
Cc1cccnc1CNC(=O)C[C@@H](c1ccccc1)c1ccco1	827802389	FZTHDUSIICHGGO-KRWDZBQOSA-N	320.392	3.821	0	50	DHAA	
Cc1cccc(N2CCC(NC(=O)NC3CCCCC3)CC2)c1	828007617	SLANVLPDXDMLPI-UHFFFAOYSA-N	315.461	3.596	0	50	DHAA	
O=C(CCc1cn[nH]c1)N[C@H](c1cccs1)C1CCCCC1	1506431597	QRASBTJFVGTTGO-KRWDZBQOSA-N	317.458	3.842	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)CCc3cccc(O)n3)[C@@H]1C2	2325865835	RPLMEITZCTZUEH-HOCLYGCPSA-N	315.413	3.646	0	50	DHAA	
CCCN1CCC[C@@]2(CCCN2Cc2ccccc2Cl)C1=O	2356152108	AJBHCSNJKGYFQO-GOSISDBHSA-N	320.864	3.707	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)cc1	26229	QJZKEMXDPJECSV-AWEZNQCLSA-N	307.440	3.582	0	50	DHAA	
Cc1ccc(OCc2noc(-c3ccnc(Cl)c3)n2)cc1	166720	GOGJNFBRXYMTPN-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
CCOC(=O)c1[nH]c2ccc(C(C)=O)cc2c1-c1ccc(N)cc1	188297	CSMUVQQDGDBLBO-UHFFFAOYSA-N	322.364	3.796	0	50	DHAA	
CC(=O)Nc1cc(-c2ccc(C)cc2)nn1Cc1ccccc1	282738	LWNITCAVXQYPIN-UHFFFAOYSA-N	305.381	3.865	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccs1	348169	JOOTXDUVAHWFLS-UHFFFAOYSA-N	302.399	3.529	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Nc2c(F)cccc2F)c(C)c1	468125	LYZHQWSIUVENIO-UHFFFAOYSA-N	311.353	3.691	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1	2763487	LCNZTMYIHJNFPI-DNVCBOLYSA-N	309.409	3.956	0	50	DHAA	
COc1ccc(N2Cc3ccccc3C3(CCOCC3)C2=N)cc1	4640156	PIDULFZWFREYQB-UHFFFAOYSA-N	322.408	3.741	0	50	DHAA	
Cc1cc(=O)n2nc(Cc3ccccc3)c(-c3ccccc3)c2[nH]1	5209644	VUKDTQVURZNLJT-UHFFFAOYSA-N	315.376	3.589	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1	9141396	QEZILZDYKYYQPB-UHFFFAOYSA-N	312.348	3.544	0	50	DHAA	
COc1ccc(Cc2nc3ccc(C(=O)NC(C)C)cc3o2)cc1	12225661	DOUFWDBDYRAYRZ-UHFFFAOYSA-N	324.380	3.565	0	50	DHAA	
Cc1sc(NC(=O)[C@@H]2CCCO2)nc1-c1ccc(Cl)cc1	16603575	ZTLXDIXVSUCBAP-LBPRGKRZSA-N	322.817	3.889	0	50	DHAA	
Cc1cc(C)cc(CCC(=O)N(C)Cc2cnn(C(C)C)c2)c1	20538251	DEPCAQVJWWESFY-UHFFFAOYSA-N	313.445	3.672	0	50	DHAA	
Cc1ccccc1NC(=O)c1cn2c3c(cccc3c1=O)C[C@H]2C	33088824	FOGPPZXMWCAVLD-CYBMUJFWSA-N	318.376	3.679	0	50	DHAA	
Cc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1	55543779	IGFOAFPRWQACKH-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Cc1ccc2nc(CN3CCC[C@@H]3c3ccccn3)[nH]c2c1C	67908172	SDOADVBZLGSCSX-QGZVFWFLSA-N	306.413	3.912	0	50	DHAA	
Cc1nccc(N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)n1	71764843	OZUVREOZKLBDGL-CQSZACIVSA-N	324.211	3.670	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(c2cc(C(F)(F)F)ccn2)C1	91906357	XYTFXPOAEJDNEQ-LBPRGKRZSA-N	324.350	3.701	0	50	DHAA	
CCCCn1ccnc1[C@H]1CCCN(C(=O)NC2CCCC2)C1	95522006	YVZUSEMNMCCRQX-HNNXBMFYSA-N	318.465	3.515	0	50	DHAA	
CCc1cc(NC[C@H]2Cc3ccccc32)nc(-c2ccccn2)n1	170623498	MAIZKDVNGAYEMB-OAHLLOKOSA-N	316.408	3.853	0	50	DHAA	
CCOc1cc(CNc2ncnc3ccccc23)ccc1OC	170626871	TVDYJQYDZVITQL-UHFFFAOYSA-N	309.369	3.649	0	50	DHAA	
COc1ccc(CCNc2ncnc3ccc(C)cc23)cc1OC	170638196	JMKJQXCAWAIOMW-UHFFFAOYSA-N	323.396	3.610	0	50	DHAA	
C[C@@H](NCc1ccc(N2CCOC2=O)cc1)C1CCCCC1	183742805	MXQLOYSKRRBYRC-CQSZACIVSA-N	302.418	3.702	0	50	DHAA	
CCc1noc(C)c1NC(=O)N1CCC[C@@H]1c1csc(C)n1	189232558	HNSREIZLKJSLAM-CYBMUJFWSA-N	320.418	3.679	0	50	DHAA	
Cc1ccc(-c2ccccc2CN(C)CCCn2cccn2)o1	216315970	WIPNFGIJDSWQNX-UHFFFAOYSA-N	309.413	3.974	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2C[C@@H]2c2cccnc2)n1	299751345	QLWPPQFJYIZJKO-XGUBFFRZSA-N	313.401	3.654	0	50	DHAA	
O=C(NCCCNc1cccnc1)Nc1ccccc1C1CC1	299763178	ZUCGRXUMYJDLCN-UHFFFAOYSA-N	310.401	3.583	0	50	DHAA	
c1ccc(Cc2noc([C@H]3OCC[C@H]3c3ccccc3)n2)cc1	328626985	MIEMPVYESRNVRM-WMZOPIPTSA-N	306.365	3.906	0	50	DHAA	
CC(C)c1ccc(C(=O)N2CCC[C@@H]2c2cccnc2)c(O)c1	331994121	UWGCVPOWTMJBPP-QGZVFWFLSA-N	310.397	3.888	0	50	DHAA	
CCCOc1ccc([C@H](CC)NC(=O)N2CCSCC2)cc1	534582466	NGMFQZFNDIBLNS-INIZCTEOSA-N	322.474	3.685	0	50	DHAA	
CCO[C@@H]1CCC[C@H]1NCc1cn(-c2cccc(C)c2)nc1C	651827011	VDZQHMAYRQZLLU-RTBURBONSA-N	313.445	3.536	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@H]2CCc3ccc(C)cc32)c(C)nc1C	681598410	QUSBLYPGMVFTSR-IBGZPJMESA-N	322.408	3.627	0	50	DHAA	
COc1ccc(Cl)cc1/C=C/c1nnc([C@@H]2CCCOC2)o1	886046135	JOVWZFPXKDUCRM-RPTYSRGTSA-N	320.776	3.796	0	50	DHAA	
CCSc1ccccc1NC(=O)CCn1ccnc1CC	952870235	YSIQSTWMIGEGPC-UHFFFAOYSA-N	303.431	3.586	0	50	DHAA	
C[C@@H]1CCCN(C(=O)c2ccc(CC(=O)O)cc2)c2ccccc21	1875268952	ZBXLPJOIWQKRAX-CQSZACIVSA-N	323.392	3.858	0	50	DHAA	
CCNC(=O)N1CCc2ccc(N[C@@H](C)c3ccncc3C)cc21	1875285437	NJQNPHOTFMVSTI-AWEZNQCLSA-N	324.428	3.655	0	50	DHAA	
O=C(COc1ccc2ccccc2c1)Nc1ccc(Cl)cn1	170978	BKCXUWGKBBEZQT-UHFFFAOYSA-N	312.756	3.906	0	50	DHAA	
Cc1cnn(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1	209638	DIFDMSCRBDJRRU-UHFFFAOYSA-N	304.275	3.657	0	50	DHAA	
Cc1cc(=O)oc2cc(OC(=O)c3ccccc3Cl)ccc12	310157	NKHRVJGWUVLTFP-UHFFFAOYSA-N	314.724	3.974	0	50	DHAA	
Cc1ccc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1	321560	XAFXEDJGOSPYGP-UHFFFAOYSA-N	303.427	3.569	0	50	DHAA	
CC(C)(C)NC(=O)Oc1ccccc1C(=O)Nc1ccccc1	400445	XPVVEKOAACZDBO-UHFFFAOYSA-N	312.369	3.826	0	50	DHAA	
CC1=NN(C(=S)c2ccccc2)[C@@](C)(O)[C@H]1Cc1ccccc1	432598	AGLUYOLFYBCAIL-HKUYNNGSSA-N	324.449	3.621	0	50	DHAA	
O=C(CCSc1ccccc1)Nc1ccccc1C(=O)O	454261	AIPSNJJEXVYPPD-UHFFFAOYSA-N	301.367	3.506	0	50	DHAA	
COc1ccc([C@H](C)NC(=S)NCc2ccc(C)cc2)cc1	611497	PDEALNCLAGSMQF-AWEZNQCLSA-N	314.454	3.729	0	50	DHAA	
CC(C)c1ccc([C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1	2585616	ZLUXRQGEUCGUFS-AWEZNQCLSA-N	307.390	3.851	0	50	DHAA	
CCc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1	4039425	INEALGDDFGZRFY-UHFFFAOYSA-N	321.384	3.637	0	50	DHAA	
COc1ccc(CNC2C3CC4CC(C3)CC2C4)cc1OC	4989482	OOFVJCWWVAVJBS-UHFFFAOYSA-N	301.430	3.618	0	50	DHAA	
CC1(C(=O)N2CCO[C@H](Cc3ccc(F)cc3)C2)CCCCC1	11661637	ZGTFXQAGJKQRAJ-QGZVFWFLSA-N	319.420	3.566	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1CCC(C)CC1	15768215	WYZJNXCBXPIBAK-UHFFFAOYSA-N	307.434	3.595	0	50	DHAA	
Cc1ccccc1CN1CCN(C2C3CC4CC(C3)CC2C4)CC1	19771270	SGOWAVDVXWZXJE-UHFFFAOYSA-N	324.512	3.937	0	50	DHAA	
CN1CCN(CCCCOc2ccccc2-c2ccccc2)CC1	20118527	ZPRZGEJEFRDCKP-UHFFFAOYSA-N	324.468	3.760	0	50	DHAA	
O=C(C[C@@H]1NCCc2ccccc21)Nc1ccc(Cl)cc1	20389316	LNEIJTZTANOBNB-INIZCTEOSA-N	300.789	3.556	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2)c1C	31112964	GVCXJYRHNJYJFD-UHFFFAOYSA-N	300.333	3.735	0	50	DHAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2c(C2CC2)nn3C)c(C)c1F	65530483	DAJHOBNGQMIZJX-ZDUSSCGKSA-N	313.376	3.528	0	50	DHAA	
Cn1ccnc1SCCn1ccnc1-c1ccc(Cl)s1	71730359	FVLHRJAKMBOLOH-UHFFFAOYSA-N	324.862	3.791	0	50	DHAA	
CCSc1ccc(C(=O)N2CCC[C@@H](c3ncc[nH]3)C2)s1	77536437	XAEITHFSGQNJQC-LLVKDONJSA-N	321.471	3.603	0	50	DHAA	
CC[C@H](NC(=O)Nc1cccc(C(C)C)c1)c1ccnn1C	97553313	IRVXTTIKBNKGSA-HNNXBMFYSA-N	300.406	3.816	0	50	DHAA	
O=C(CC[C@H]1CCCO1)Nc1nc2cc(Cl)ccc2s1	121159660	MHBICFDNELVNME-SNVBAGLBSA-N	310.806	3.847	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)Nc1cccc(-n2ccnn2)c1	134435975	SFPCKTCCTGZGTE-UHFFFAOYSA-N	313.748	3.565	0	50	DHAA	
Cc1c(C(=O)Nc2ccccc2Cl)c(=O)[nH]c2ccccc12	146365091	MIOCCORVYILCNY-UHFFFAOYSA-N	312.756	3.742	0	50	DHAA	
CCN(C(=O)c1cc(F)cc(C(F)(F)F)c1)c1ccncc1	151281299	MBQABHPNNYUTON-UHFFFAOYSA-N	312.266	3.906	0	50	DHAA	
CC[C@H](OC1CCCCC1)C(=O)Nc1cccc2c1OCCO2	177930768	WPWVKMUHVWCRED-HNNXBMFYSA-N	319.401	3.524	0	50	DHAA	
COc1cccc(/C=C(\C)c2nc3sccc3c(=O)[nH]2)c1F	195503068	AUQGQNRQFFFTGV-CMDGGOBGSA-N	316.357	3.693	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2C1	239038523	DJKDBXGAOQXFLV-IEBDPFPHSA-N	312.196	3.919	0	50	DHAA	
O=C(/C=C/Sc1ccccc1)Nc1cccc(N2CCC2=O)c1	253430717	LCZGMJDKAHDLRL-ZRDIBKRKSA-N	324.405	3.668	0	50	DHAA	
CC(C)c1nc([C@@H]2CCCN([C@H](C)c3ccncc3)C2)no1	257365407	DODPYHNGMGGWHD-UKRRQHHQSA-N	300.406	3.529	0	50	DHAA	
Cc1nn(-c2cccc(F)c2)cc1CN[C@@H](C)c1nccs1	414493724	JBESFJUOFSTAFK-LBPRGKRZSA-N	316.405	3.627	0	50	DHAA	
CCc1ccc([C@@H]2CCCCN2C(=O)c2ccnn2C(F)F)o1	669142089	LCKGNEWEAKXKAC-LBPRGKRZSA-N	323.343	3.801	0	50	DHAA	
C[C@@H]1COCC[C@@H]1c1noc(C[C@@H]2C[C@H]2Cc2ccccc2)n1	924052055	LPLWDHFUOCQQEB-SIXLDLHFSA-N	312.413	3.631	0	50	DHAA	
CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)C2CC=CC2)cc1	952861851	LICZFNMNMPAGMQ-IBGZPJMESA-N	312.457	3.768	0	50	DHAA	
CSc1cccc(CN(C(=O)C[C@@H]2CCCOC2)C(C)C)c1	1506417817	LPRYRJVUDHWLNP-INIZCTEOSA-N	321.486	3.962	0	50	DHAA	
CC(C)CN1CCC(C(=O)N2CCC[C@@H]2C2CCCC2)CC1	1616035189	OKBSNIOTZJIYLJ-GOSISDBHSA-N	306.494	3.536	0	50	DHAA	
c1cc(-c2nccn2CCc2cscn2)c2cccnc2c1	1857691471	MQXZQEOELRDJKE-UHFFFAOYSA-N	306.394	3.798	0	50	DHAA	
Cc1ccc2c(CCN[C@H](C)c3ncc(Cl)n3C)c[nH]c2c1	2325762501	SDOQGVLVSIOUNV-GFCCVEGCSA-N	316.836	3.757	0	50	DHAA	
Cc1ccnc(Nc2nc(-c3c(C)nc4ncccn34)cs2)c1	246783	PKETVMZCQPYHNS-UHFFFAOYSA-N	322.397	3.608	0	50	DHAA	
O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1	260125	XDEQHYWMTHWMQF-UHFFFAOYSA-N	306.277	3.848	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccccn2)cc1	351407	FVYAEJZGTDVHKQ-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
COC(=O)c1ccc(Cl)c(NC(=O)c2cccc(C)c2)c1	365543	AQCQWKAMJVCZQB-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
COc1cc(NC(=O)c2ccc(OC(F)F)cc2)cc(OC)c1	373532	WNYPKWNRTRXKND-UHFFFAOYSA-N	323.295	3.558	0	50	DHAA	
O=C(CCC1CCCCC1)N1CCN(c2ccccc2)CC1	461370	CVNGLRLUHLCSQV-UHFFFAOYSA-N	300.446	3.696	0	50	DHAA	
Cc1cccc(C(=O)OCc2ccc(Br)cc2)c1O	469604	DGHBAGNCECSMHF-UHFFFAOYSA-N	321.170	3.820	0	50	DHAA	
O=C(Nc1cccc2cccnc12)C(=O)c1c[nH]c2ccccc12	2543381	FMFHAOSZZKQHSE-UHFFFAOYSA-N	315.332	3.538	0	50	DHAA	
CC[C@H]1CCc2c(sc(N)c2C(=O)NCc2ccccc2)C1	2558497	IMIROUDBLMXGHT-LBPRGKRZSA-N	314.454	3.775	0	50	DHAA	
O=C(NCCCc1ccccc1)c1cccc(Br)c1	2774315	ZILMJJQFVBRHRU-UHFFFAOYSA-N	318.214	3.812	0	50	DHAA	
O=c1nc(/C=C/c2ccc(Cl)cc2)cc(C(F)(F)F)[nH]1	3833700	JPOAHTPGAUHZMG-ZZXKWVIFSA-N	300.667	3.613	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1OC	6686554	ADJAJCJNAXLLLS-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	
Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl	9530753	MVTFNZQNPOACDQ-UHFFFAOYSA-N	315.554	3.651	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	12138447	NUWSXAJFLSYNIO-UHFFFAOYSA-N	302.418	3.734	0	50	DHAA	
CC(C)Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21	12382418	TYEWIGRHTYXESD-UHFFFAOYSA-N	321.424	3.551	0	50	DHAA	
Cc1cc(NC(=O)c2cc(Br)ccc2Cl)no1	13324230	XBIVPJPYWKMGGU-UHFFFAOYSA-N	315.554	3.651	0	50	DHAA	
CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(Cl)cn1	16603685	GBJQXEGLVYPRQW-AWEZNQCLSA-N	320.776	3.540	0	50	DHAA	
C[C@@H](Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1	22455164	CMJFRSBXJLAIIS-KRWDZBQOSA-N	312.432	3.575	0	50	DHAA	
COc1cc(C(=O)N(C(C)C)C(C)C)ccc1Br	38537165	DPCIPPDPHWMFOK-UHFFFAOYSA-N	314.223	3.717	0	50	DHAA	in-vitro
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C	44582916	CHNXZKVNWQUJIB-VXAANUECSA-N	312.453	3.883	0	50	DHAA	biogenic
Cc1csc(SCC(=O)N(Cc2ccsc2)C2CC2)n1	49517445	UKVIVKUYZAVLAL-UHFFFAOYSA-N	324.496	3.796	0	50	DHAA	
C/C=C/CC(=O)Nc1ccc(OC)c(NC(=O)c2ccccc2)c1	55099992	IIGCFNUEOZVAMS-ONEGZZNKSA-N	324.380	3.852	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)Cc1nc(C)sc1C	55253178	ZNUMEWDJRXTBON-UHFFFAOYSA-N	320.462	3.807	0	50	DHAA	
C[C@@H](Cc1ccncc1)NC(=O)CC12CC3CC(CC(C3)C1)C2	55385771	SCTJPMYIXIUAJV-UYIIGHAYSA-N	312.457	3.735	0	50	DHAA	
O=C(c1csc2c1CCCC2)N1CCC[C@H]1c1ccccn1	55517327	OLIAFGQBHXCOHU-INIZCTEOSA-N	312.438	3.999	0	50	DHAA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccsc1)CC(=O)N2	65362766	SELAXDBBADPHFR-CQSZACIVSA-N	309.394	3.716	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cc(Br)cnc1Cl	74934323	WHXZDMLRCAXMNG-UHFFFAOYSA-N	307.575	3.845	0	50	DHAA	in-vitro
CCc1cc(CN2CCC[C@@H]2c2nc(-c3ccccc3)no2)on1	77454657	OLJCLVZNELFYTK-MRXNPFEDSA-N	324.384	3.624	0	50	DHAA	
CCCC(=O)[C@@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1	169837116	BCLYGJCECZTPRV-OAHLLOKOSA-N	312.507	3.536	0	50	DHAA	
CCC1CCC(N(C(=O)C[C@@H](C)[C@H]2CCCNC2)C2CC2)CC1	170677447	FTYUZMKFDZXRPN-ZLZJIPBDSA-N	320.521	3.972	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2Cc1ccccc1Oc1ccccc1	263563588	DKFMKEGLKPFKJI-KBAYOESNSA-N	323.392	3.916	0	50	DHAA	
O=C(NC[C@@H]1CCCOC1)c1cccc(-c2ccsc2)c1	299764319	RMWRHQDYPWCMFM-ZDUSSCGKSA-N	301.411	3.572	0	50	DHAA	
CCCc1n[nH]cc1C(=O)N1CC[C@@H](c2ccccc2Cl)C1	299780491	NUVSCOBDRHGSBC-GFCCVEGCSA-N	317.820	3.645	0	50	DHAA	
Cc1c(C(=O)NC2(CC(=O)O)CCCCC2)oc2ccccc12	321876172	RBUZXFCHCWPBCF-UHFFFAOYSA-N	315.369	3.649	0	50	DHAA	
Cc1nc(C)c(CCNCc2ccc3c(c2)CCCC3)s1	490860526	SCLWQISOMTVWLX-UHFFFAOYSA-N	300.471	3.971	0	50	DHAA	
CCn1ccnc1[C@@H](C)Nc1cnc2cc(Cl)ccc2n1	624257832	RNARKFYIUYRFFZ-SNVBAGLBSA-N	301.781	3.673	0	50	DHAA	
CC(C)c1ocnc1C(=O)NC[C@@H]1[C@@H](c2ccccc2)C1(F)F	831900667	CXEVREXBDFCKSG-CHWSQXEVSA-N	320.339	3.577	0	50	DHAA	
COc1c(Cl)cccc1-c1noc(-c2cnc(C3CC3)o2)n1	904186584	QRSIMRQCQLKDPI-UHFFFAOYSA-N	317.732	3.931	0	50	DHAA	
CCN(Cc1cnn(CC)c1)C(=O)c1scc2c1CCCC2	952982208	QQZUHEHCFSVGRQ-UHFFFAOYSA-N	317.458	3.506	0	50	DHAA	
CCN1CCCC[C@H]1CNCc1[nH]c2ccccc2c1Cl	952984942	YXRAYZIUQFOMLL-ZDUSSCGKSA-N	305.853	3.785	0	50	DHAA	
C[C@H]1Cc2cc(CNC[C@@H]3CSc4ccccc43)ccc2O1	1461525171	ACWOAGMAJVTKHR-XJKSGUPXSA-N	311.450	3.989	0	50	DHAA	
Cc1nc(N(C)[C@@H](c2ccccn2)C2CC2)c2ccsc2n1	1529110492	NXNKIJKORLCEPQ-OAHLLOKOSA-N	310.426	3.982	0	50	DHAA	
Cc1ccc2ncnc(N[C@@H]3CCCc4sc(C)nc43)c2n1	1857680661	ROUKWNMBJVTEEN-GFCCVEGCSA-N	311.414	3.588	0	50	DHAA	
CCn1nc(C)cc1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1C	1875261122	OQEZEJGJLJDVRA-RDJZCZTQSA-N	311.429	3.620	0	50	DHAA	
O=C(Nc1cncc2ccccc12)N1CCNc2ccccc2C1	1875389508	QVLLIRWWCPTGCG-UHFFFAOYSA-N	318.380	3.694	0	50	DHAA	
C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1	337699	IANNJXDZFQMSKL-LBPRGKRZSA-N	318.214	3.869	0	50	DHAA	
O=C(NCCc1ccccc1)Nc1ccc(Br)cc1	398220	DKONWPDROFKHTB-UHFFFAOYSA-N	319.202	3.813	0	50	DHAA	
Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)no1	456388	UHURMKBWXVHGBZ-UHFFFAOYSA-N	306.321	3.859	0	50	DHAA	
O=C(/C=C/c1ccco1)Nc1cccc(C(=O)N2CCCCC2)c1	461518	IOEKGMJLOCXQRK-MDZDMXLPSA-N	324.380	3.558	0	50	DHAA	
CCSc1ccccc1C(=O)NCc1ccc(OC)cc1	621592	FNCBQUCWZWXMER-UHFFFAOYSA-N	301.411	3.737	0	50	DHAA	
O=C(O)CCC(=O)Nc1ccc(Oc2ccccc2)c(Cl)c1	1181220	FYTAWAGOPCFXNE-UHFFFAOYSA-N	319.744	3.936	0	50	DHAA	
Nc1c(C(=O)Nc2ccccc2Cl)sc2ncccc12	10010818	GNIJZWFDKZGQTD-UHFFFAOYSA-N	303.774	3.784	0	50	DHAA	
COC(=O)c1c(NC(C)=O)sc(C)c1-c1ccc(F)cc1	13327995	QVSQROMKRSGZKX-UHFFFAOYSA-N	307.346	3.608	0	50	DHAA	
Cc1cccc(OCCCn2c([C@H](C)O)nc3ccccc32)c1	13479705	OSILCTGQOZVBMJ-HNNXBMFYSA-N	310.397	3.867	0	50	DHAA	
CC[C@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)Nc1ccon1	16605910	XHWMDCHBFBSRDI-LBPRGKRZSA-N	308.765	3.741	0	50	DHAA	
CCCCCCOc1ccc(CN2CCN(CC)CC2)cc1	19635060	PAWJOLDYSVNDLF-UHFFFAOYSA-N	304.478	3.783	0	50	DHAA	
CSc1ccc2c(C)cc(N[C@@H](C)c3nncn3C)nc2c1	32513817	SWIIAHZOGKSMAS-NSHDSACASA-N	313.430	3.567	0	50	DHAA	
CCN(Cc1ccccc1)C1CCN(Cc2ccccn2)CC1	54991792	NFFAHSMPXYOZBR-UHFFFAOYSA-N	309.457	3.568	0	50	DHAA	
COc1ccnc(NCc2cccnc2Oc2ccccc2C)n1	67714864	QXRNEGRQYFXYQY-UHFFFAOYSA-N	322.368	3.593	0	50	DHAA	
c1ccc(-c2cccc(CN3CC(c4ccccn4)C3)c2)nc1	72150308	QAYRFWZJTISENK-UHFFFAOYSA-N	301.393	3.743	0	50	DHAA	
CCc1cc(N[C@@H](CC)c2ccncc2)n2nc(C)c(C)c2n1	72417829	BRSCGOKBWJMJES-INIZCTEOSA-N	309.417	3.867	0	50	DHAA	
O=C(CC1CCCC1)Nc1ccccc1OC[C@H]1CCCO1	72441739	FRWFZQJGFKNMEE-OAHLLOKOSA-N	303.402	3.763	0	50	DHAA	
Cc1ncsc1CCC(=O)N1CC[C@@H](c2ccccc2F)C1	77285347	LBWYLEIBPVFKQU-CYBMUJFWSA-N	318.417	3.539	0	50	DHAA	
C[C@@H]1[C@H]2C[C@@H]([C@H]([C@@H]3C(=O)[C@H]4C[C@H]3C(C)(C)[C@@H]4C)C2=O)C1(C)C	100760018	CTEHDPNSLFXLOZ-UDKNOZEMSA-N	302.458	3.981	0	50	DHAA	
Cc1csc(C2(NC(=O)c3ccoc3Cl)CCCC2)n1	192311337	AYDARLVEKPOTPQ-UHFFFAOYSA-N	310.806	3.897	0	50	DHAA	
C[C@@H](CO)CNCc1ccc(-c2cccc(Cl)c2Cl)o1	225517478	STWKJNAUVUFHHC-SNVBAGLBSA-N	314.212	3.971	0	50	DHAA	
Cc1noc(C)c1-c1noc([C@H]2CCCc3c(O)cccc32)n1	333284940	YQPCAOYNMCQXNW-ZDUSSCGKSA-N	311.341	3.515	0	50	DHAA	
Cc1cc(C(F)(F)F)nc(Oc2ccc(-n3cccn3)cc2)n1	347407662	AZEFUIJOAYUYPU-UHFFFAOYSA-N	320.274	3.782	0	50	DHAA	
O=C(c1cccc2ccsc12)N1CC[C@]2(CCCOC2)C1	375393823	SRJQAIBTQBZRNG-QGZVFWFLSA-N	301.411	3.544	0	50	DHAA	
Clc1cc(-c2ccnc(Br)c2)nc(Cl)n1	382716134	KKJQISCJLMQGLH-UHFFFAOYSA-N	304.962	3.608	0	50	DHAA	
CC[C@H](NC(=O)CSc1ccccn1)c1nc(C)c(C)s1	822668915	XXEGHMOPDAFXPQ-LBPRGKRZSA-N	321.471	3.515	0	50	DHAA	
CN(C)Cc1ccc([C@H]2CCCCN2C(=O)C2CC=CC2)cc1	952861854	LICZFNMNMPAGMQ-LJQANCHMSA-N	312.457	3.768	0	50	DHAA	
CC(C)(C)c1ncsc1C(=O)Nc1n[nH]c2ccc(F)cc12	1346798725	DALXYXPGGKJIJY-UHFFFAOYSA-N	318.377	3.708	0	50	DHAA	
Cc1ccc(CNC(=O)N2CCC[C@@H]2c2ccc(C)s2)nc1	1615045911	IETFTWKGZXKMEX-OAHLLOKOSA-N	315.442	3.807	0	50	DHAA	
Cc1ccccc1[C@H](C)C(=O)NCC(C)(C)C1(O)CCCC1	1615610465	HDOKXPLQMXPTHT-HNNXBMFYSA-N	303.446	3.546	0	50	DHAA	
CN1CCc2ccc(NCc3cc4ccncc4s3)cc2C1=O	1657447784	WIGZYSWQNXHYMK-UHFFFAOYSA-N	323.421	3.537	0	50	DHAA	
Cc1ccc(Br)cc1[C@@H](C)N[C@@H](C)c1cc[nH]n1	2325758160	APGRXPNNHWGHDI-MNOVXSKESA-N	308.223	3.892	0	50	DHAA	
CC(C)c1nc(CN(C)C(=O)c2ccc3ccccn23)cs1	2356168634	LNRWQTSHNLVUBD-UHFFFAOYSA-N	313.426	3.791	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2	147044	BJVIWGFZDPBKRT-UHFFFAOYSA-N	304.733	3.755	0	50	DHAA	
CCn1c([C@H](C)NC(=O)c2cccc(C)c2)nc2ccccc21	200751	KAHOSAYSNBETEF-AWEZNQCLSA-N	307.397	3.856	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)c2ccccc2Cl)cc1	410324	DLWWCQBNTRSOHF-UHFFFAOYSA-N	302.761	3.575	0	50	DHAA	
COc1ccccc1/C=C/C(=O)Oc1cccc2cccnc12	472973	QNSSMEWEVKGMAZ-VAWYXSNFSA-N	305.333	3.862	0	50	DHAA	
CCOc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1	581936	LVOROODZGSJCJA-UHFFFAOYSA-N	323.439	3.608	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccncc1	609515	PGOPCZHAYZARHA-SNVBAGLBSA-N	309.291	3.983	0	50	DHAA	
COc1ccc(OCCOC(=O)Nc2ccc(C)c(C)c2)cc1	2173819	LDJPNBYKJRNRKT-UHFFFAOYSA-N	315.369	3.940	0	50	DHAA	
CC(C)(C)n1cc(C(=O)c2ccccc2OCCCF)cn1	4051148	GCNUZIOVSYJMRK-UHFFFAOYSA-N	304.365	3.608	0	50	DHAA	
CCN(CC)c1ccc(C[C@@H]2C(=O)c3ccccc3[C@@H]2O)cc1	5139463	OXKFXFCTILDPGA-OALUTQOASA-N	309.409	3.621	0	50	DHAA	
Cc1ccc(CN[C@H]2CCCc3nc(-c4cccnc4)ncc32)o1	12583889	JVUAWDFRYAPYFT-KRWDZBQOSA-N	320.396	3.607	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1ccc(C)cc1Br	13325690	IKOAMCKJWZINFI-UHFFFAOYSA-N	323.190	3.869	0	50	DHAA	
Cc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccccc2)cc1	13509735	XSHJASNUEYREHS-OAQYLSRUSA-N	321.444	3.645	0	50	DHAA	
Cc1ccccc1-c1cnnc(N[C@H](C)Cc2ncccc2C)n1	15076908	PWUOHEWRVXQYSJ-OAHLLOKOSA-N	319.412	3.594	0	50	DHAA	
CC(C)CN(C/C=C/c1ccccc1)C(=O)Cc1cccnc1	63834893	OKNRQFIOVKLNJD-YRNVUSSQSA-N	308.425	3.822	0	50	DHAA	
Cc1ccc(NCc2cccnc2Oc2ccccc2C)nn1	67690500	JHPRNHNOHRTLOF-UHFFFAOYSA-N	306.369	3.893	0	50	DHAA	
Cc1cc(-n2cccn2)ccc1-c1nccn1Cc1ccoc1	67871841	BMKBPFVVSMOWOT-UHFFFAOYSA-N	304.353	3.686	0	50	DHAA	
CC(C)(C)c1ncc2c(n1)CN(c1cc(C(F)(F)F)ccn1)C2	67947031	UIOUKHUZSSMFMY-UHFFFAOYSA-N	322.334	3.708	0	50	DHAA	
C=Cc1cccc(-c2c(C#N)c(N)nc3c2[C@@H]2CC[C@H](C3)N2C)c1	71294176	LKFSUCWYAWWAFK-PBHICJAKSA-N	316.408	3.537	0	50	DHAA	
CSCc1ccc(N2CCC(C3CCN(C)CC3)CC2)nc1	77376490	RKDNSAKTULVVNP-UHFFFAOYSA-N	319.518	3.503	0	50	DHAA	
Cc1cccc(OC[C@@H]2CCCN(C(=O)c3cc(C)c[nH]3)C2)c1	77565961	BWBBVFBDOPTMGQ-MRXNPFEDSA-N	312.413	3.563	0	50	DHAA	
C[C@@]12C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]1[C@H]1C=C[C@H]2C1	100603607	KEFKVEFAVWWNIX-TXSKVSBISA-N	322.191	3.695	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccc[nH]2)cc1	102861758	OWRKRNPVUBPMHE-MUJYYYPQSA-N	310.397	3.574	0	50	DHAA	
O=C(O)[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O	105485065	PHJIZAYKVVVWIS-WNRNVDISSA-N	322.360	3.525	0	50	DHAA	
CC(C)[C@@H](c1ccccc1)N1CCC(N2CCO[C@@H](C)C2)CC1	229872971	ZADZANFZYYXYBD-PXNSSMCTSA-N	316.489	3.569	0	50	DHAA	
C[C@@H]1[C@H]2C[C@H](S(=O)(=O)c3ccccc3)[C@H]1C1=C2[C@H]2CC[C@H]1C2	257355986	FAMZOAHZOJVDDU-MYMDNWMNSA-N	314.450	3.841	0	50	DHAA	
O=C(O)c1c(Cl)cc(C(F)(F)F)cc1Br	261506965	DANUIQRNRJEQKJ-UHFFFAOYSA-N	303.461	3.820	0	50	DHAA	
Cc1cc(Br)oc1C(=O)Nc1cnc(C(C)C)nc1	279834110	CPSYEQSUSMCPOX-UHFFFAOYSA-N	324.178	3.516	0	50	DHAA	
Cc1ccncc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21	363974039	KJMNRTLNVIILOB-LBPRGKRZSA-N	302.761	3.548	0	50	DHAA	
Cn1c(C(=O)NCCC(F)(F)F)cc2cccc(Cl)c21	426635249	DUDPTJZEZAWBFM-UHFFFAOYSA-N	304.699	3.514	0	50	DHAA	
Clc1cnc(NCC[C@@H]2CCCCN2C2CCCC2)nc1	670456179	MWLMNLJLEJGNPL-HNNXBMFYSA-N	308.857	3.729	0	50	DHAA	
COc1ccc2[nH]cc(Cc3noc(C(C)(C)C(F)F)n3)c2c1	685382437	PNUSGBMTXVLBRQ-UHFFFAOYSA-N	321.327	3.693	0	50	DHAA	
CC1(NC(=O)N[C@H]2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1	1326001622	MYMQWSMFBMTNMF-NSHDSACASA-N	317.820	3.530	0	50	DHAA	
CC(C)C[C@H]1CCN(c2nnc(CSc3ccncc3)o2)C1	1772704595	MZMFYCBOGROJRF-CYBMUJFWSA-N	318.446	3.629	0	50	DHAA	
O=C(Nc1ccc(CCF)cc1)c1cc(-c2ccccn2)no1	1875326634	QYYAXSQZQPLOHR-UHFFFAOYSA-N	311.316	3.501	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)sn1	1875356595	MLIYVUCPGXAOPR-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
C(=C/c1ccc(OC[C@H]2C[N@]2CC2CC2)cc1)\c1ccncc1	1875382343	YNKBXSARWRXDRD-AHDQBWOHSA-N	306.409	3.725	0	50	DHAA	
Cc1nccn1CCCNc1cc(Cl)nc2sccc12	2325860149	ZSRJTVRTDPQCQW-UHFFFAOYSA-N	306.822	3.957	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1ccc(OC(C)=O)cc1	49673	YMEDLJMGLMYTQC-UHFFFAOYSA-N	319.744	3.526	0	50	DHAA	
Cc1ccc(CNC(=O)c2ccccc2Br)cc1	101474	LGOYBWKAINCSSY-UHFFFAOYSA-N	304.187	3.688	0	50	DHAA	
Cc1ccc(C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C)cc1	259397	ZMUVORCGKJLUTQ-CRAIPNDOSA-N	307.393	3.672	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1ccc(C)s1)CC(=O)N2	621569	ZXYPJMJVUVUBMT-LLVKDONJSA-N	303.383	3.548	0	50	DHAA	
O=C(/C=C/c1ccccc1Cl)NCCc1ccc(F)cc1	860041	GFVHFLKJXPFYRK-JXMROGBWSA-N	303.764	3.851	0	50	DHAA	
O=C(NC1CCCCCCC1)c1nc(-c2cccs2)no1	1426604	BVYOUCNLPXIDHK-UHFFFAOYSA-N	305.403	3.641	0	50	DHAA	
CCCc1cc(NCCOC)n2nc(C)c(-c3ccccc3)c2n1	2219903	JPMKXTTXNFUIJI-UHFFFAOYSA-N	324.428	3.716	0	50	DHAA	
CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F	2522119	JZQXJAWBBMSPDB-UHFFFAOYSA-N	318.682	3.721	0	50	DHAA	
Cc1cc(Nc2ccncc2)n2ncc(-c3ccccc3)c2n1	5516431	MDEQOSONBFFQAN-UHFFFAOYSA-N	301.353	3.843	0	50	DHAA	
CC[C@H](NC(=O)c1cc2ccccc2oc1=O)c1ccccc1	6698980	ZYKOXIPUYGENMH-INIZCTEOSA-N	307.349	3.674	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccccc2Cl)[C@@H](C(=O)O)C1	6699394	KJLDHYBSPPDMKK-NEPJUHHUSA-N	307.777	3.726	0	50	DHAA	
Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccc(F)cc1	16649599	VSXZXSOUSQBHOU-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
Cc1ccc(C)c(NC(=O)c2ccc(Cn3ccnc3)cc2)c1	38833435	ZUSNGDHSTFVZJS-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
O=C(c1ccc(-c2ccccc2Cl)o1)N1CCSCC1	49213291	YKMNSGWDODXBRH-UHFFFAOYSA-N	307.802	3.789	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(Br)cc1C=O	66055101	BEFGBAVTKUUICF-UHFFFAOYSA-N	300.152	3.609	0	50	DHAA	
O=C1C[C@@H](/C=C/c2ccco2)c2c(-c3cccs3)n[nH]c2N1	67643277	NXWYJZLVDRCRJO-BRAIEQGRSA-N	311.366	3.870	0	50	DHAA	
Cc1nc(C(=O)N[C@@H](C)c2ccccc2C(F)(F)F)cs1	69358956	ZCKYBEGAZGOVOI-QMMMGPOBSA-N	314.332	3.961	0	50	DHAA	
CC(C)n1ccnc1[C@@H]1CCCN(C(=O)CC2CCCC2)C1	95519644	IKSVIFIBTYKSOI-MRXNPFEDSA-N	303.450	3.750	0	50	DHAA	
CCCCn1nc(CCSC)nc1-c1cccn1C1CC1	96137953	KFVHLCDRUDSJQZ-UHFFFAOYSA-N	304.463	3.787	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2cnc3ccccc3n2)cs1	97499701	DYJAQQYSMVUJOL-UHFFFAOYSA-N	311.410	3.526	0	50	DHAA	
CN(Cc1ccc(OCC2CC2)cc1)Cc1nccn1C(F)F	191235407	FFEJOFQUSAWNFF-UHFFFAOYSA-N	321.371	3.699	0	50	DHAA	
Cc1cc(C(=O)Nc2cnc(O)c(C)c2)c2nccc(C)c2c1	240534513	GOERWNBDIGPOOQ-UHFFFAOYSA-N	307.353	3.513	0	50	DHAA	
CCCn1c(CO)nnc1S[C@H]1CCCCc2ccccc21	241869036	STWVYPCBMFTHBK-HNNXBMFYSA-N	317.458	3.740	0	50	DHAA	
O=C(NCc1c(F)cc(F)cc1F)c1cc[nH]c1C1CCC1	358019415	BXZZSVDJUMGRLJ-UHFFFAOYSA-N	308.303	3.630	0	50	DHAA	
C[C@H]1CC2(CCNCC2)CN1C(=O)c1csc2ccccc12	424225615	QHDAXQHXHATGBY-ZDUSSCGKSA-N	314.454	3.506	0	50	DHAA	
O=C(CCc1c[nH]c2ccccc12)N[C@@H]1CCCc2cccnc21	885377367	KVZMJYAATSFXPR-GOSISDBHSA-N	319.408	3.689	0	50	DHAA	
Cc1nnccc1NC(=O)N1CCC(C)(C)[C@H](c2ccccc2)C1	930816640	NPBYXQJXHORRPZ-INIZCTEOSA-N	324.428	3.833	0	50	DHAA	
CN(Cc1cccc(Cl)c1Cl)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529159065	NDCWFPOBLRRZKU-KPWCQOOUSA-N	314.256	3.975	0	50	DHAA	
CC(C)c1nnc(N2CCC([C@@H](O)c3cccs3)CC2)s1	1529160073	XTLNEWFAVHGKBG-CYBMUJFWSA-N	323.487	3.673	0	50	DHAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)c1ccc(F)c(OC)c1F	1529179796	DUPLELWIJGGWLF-SNVBAGLBSA-N	323.343	3.702	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C)CC3)cc1C	1875256895	OVTUFIXPOJHSSI-UHFFFAOYSA-N	310.397	3.638	0	50	DHAA	
NCc1ccccc1-c1ccc(C(=O)N2CC[C@@H]3CCC[C@H]32)cc1	1875287270	BVVWWZQSQGLIHL-OXJNMPFZSA-N	320.436	3.827	0	50	DHAA	
CC(C)c1nc(O)ccc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1	1940193646	YOYAKBTZZGLPLX-KBPBESRZSA-N	302.418	3.563	0	50	DHAA	
Cc1nc(O)cc(Nc2ccc(-c3cccc(F)c3F)cn2)n1	2356134386	LARULWPLFUAXDL-UHFFFAOYSA-N	314.295	3.574	0	50	DHAA	
CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1	350039	LPHQKRKEXZBEJK-UHFFFAOYSA-N	319.773	3.602	0	50	DHAA	
Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3C)c2)cc1	2764725	CCKIXDMVAMRANO-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C)cc3N2)c1	2782694	MJUKBGMCQJNCNH-OLZOCXBDSA-N	311.307	3.860	0	50	DHAA	
Cc1cc(OCC(=O)NCCCc2ccccc2)ccc1Cl	2824486	JJYXSLZDPFDSAP-UHFFFAOYSA-N	317.816	3.776	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(O)c(C(=O)O)c1	5730197	JBBILUYGMKLWOY-UHFFFAOYSA-N	317.341	3.542	0	50	DHAA	
CCOc1ccc(Oc2c(C)oc3cc(O)ccc3c2=O)cc1	5906618	GBWNFRWGWDHFBF-UHFFFAOYSA-N	312.321	3.998	0	50	DHAA	
Cc1ccc(-n2c(S)nnc2CCc2ccccc2)c(C)c1	6400391	ZSPYQZJOPVVGGN-UHFFFAOYSA-N	309.438	3.958	0	50	DHAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)c1ccc(F)cc1	10155732	BYOVXDKOBPYNDN-OAHLLOKOSA-N	315.344	3.636	0	50	DHAA	
O=S(=O)(Cc1ccccc1F)NCCC1CCCCCC1	10543538	UKSSBDGPECILQC-UHFFFAOYSA-N	313.438	3.606	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)no1	13329670	DRDZRJIZRJRNDC-UHFFFAOYSA-N	308.337	3.814	0	50	DHAA	
CC[C@H](NC(=O)c1cc(C)nc2ccc(C)cc12)c1nc(C)c[nH]1	77458276	XLCJYQIKRHDNDB-INIZCTEOSA-N	322.412	3.764	0	50	DHAA	
Cc1nc(C)c(C)c(NCCc2nc3cc(C)c(C)cc3[nH]2)n1	91650754	GRUYVTAKLJYVFN-UHFFFAOYSA-N	309.417	3.550	0	50	DHAA	
O=C(NC1CCOCC1)N[C@H](c1ccc(Cl)cc1)C1CCC1	171589768	SKKOWCLVVQCFIL-INIZCTEOSA-N	322.836	3.659	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1	239038723	DTMAZMKJRNMIRQ-KCYAQADSSA-N	301.430	3.703	0	50	DHAA	
C[C@@H]1OP2(CN3CCCCCC3)(O[C@H]1C)O[C@H](C)[C@@H](C)O2	253387531	TXBMKILWBITVSU-VLRMEEEOSA-N	319.382	3.681	0	50	DHAA	
CN1CC[C@H]2CCN(C(=O)Nc3ccc(C4CCC4)cc3)[C@H]2C1	253432971	QHWHYJMHKIVDSL-WMZOPIPTSA-N	313.445	3.512	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@@H]2C[C@H]2c2cccnc2)o1	299744853	UXJXXNQTTUPJQO-XQLPTFJDSA-N	313.401	3.654	0	50	DHAA	
CN(Cc1cc(Br)ccc1F)C(=O)OC(C)(C)C	382699377	NDABKPSDKUPYRC-UHFFFAOYSA-N	318.186	3.955	0	50	DHAA	
Cc1c(C(=O)N2CC[C@@H](c3cccc(Cl)c3)C2)ccn1C	426377997	NJCBWUASJLJSKC-CQSZACIVSA-N	302.805	3.617	0	50	DHAA	
O=C(N[C@@H]1CCCCC12CCCC2)c1ccc2nccnc2c1	462992380	PCOGDHJZSFOGFW-QGZVFWFLSA-N	309.413	3.863	0	50	DHAA	
CC(C)Nc1ccccc1C(=O)N1CCCC2(CCOCC2)C1	584903453	XQYGVGIEWZPUCH-UHFFFAOYSA-N	316.445	3.540	0	50	DHAA	
Oc1ccc([C@@H]2CCN(Cc3cc(-c4ccccc4)n[nH]3)C2)cc1	628481082	OATTVQCXCCKIRP-QGZVFWFLSA-N	319.408	3.772	0	50	DHAA	
Cc1nccn1[C@@H](C)CC(=O)Nc1cc(Cl)ccc1N(C)C	952860135	FVIRJBSPIXUVMH-NSHDSACASA-N	320.824	3.501	0	50	DHAA	
Cc1ccc(-c2nc(C(=O)Nc3c[nH]nc3C3CC3)cs2)cc1	2325840639	JPPLFCZLONNCFX-UHFFFAOYSA-N	324.409	3.971	0	50	DHAA	
Fc1ccc(CN2CCC[C@]3(CCc4c[nH]nc43)C2)cc1Cl	2356139262	OPDPYWJKFJPERH-KRWDZBQOSA-N	319.811	3.682	0	50	DHAA	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(Cl)c1	64249	FGEDDAAGBYSLNB-FNORWQNLSA-N	301.729	3.721	0	50	DHAA	
O=C(COc1ccccc1Cl)Nc1nc2ccccc2s1	76457	MYYPWTRHERXSGL-UHFFFAOYSA-N	318.785	3.967	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1Cl	328678	MIISSBFPRXKKHH-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
O=C1CCC(=O)N1C1=NC2=C(CCCC2)C2(CCCCC2)S1	351963	HXZWGVPHBILMBK-UHFFFAOYSA-N	318.442	3.769	0	50	DHAA	
CC(C)CNC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1	464006	CIJLHOFDUJWJQG-OUKQBFOZSA-N	322.408	3.724	0	50	DHAA	
O=C(Nc1nc2ccc(Br)cc2s1)c1ccco1	473834	VSQWPWFIMGAUPU-UHFFFAOYSA-N	323.171	3.904	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccnn1C(F)F	4760974	YBDYJOISRMYTOG-UHFFFAOYSA-N	305.206	3.549	0	50	DHAA	
CCc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)s1	13328868	FIDOKGRFFPBQDC-SNVBAGLBSA-N	303.383	3.530	0	50	DHAA	
CN(C(=O)c1ccc(CN2CCCCC2)cc1)c1ccccc1	13674605	OKNHOXWSHUXIHB-UHFFFAOYSA-N	308.425	3.949	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc(Br)c1)c1ccccn1	13744657	HOMJNIWLSKBXMY-SNVBAGLBSA-N	320.190	3.727	0	50	DHAA	
Cc1oc(-c2ccccc2Cl)cc1C(=O)NC[C@@H]1CCCO1	55154778	MMIVFHQVNBNFBW-LBPRGKRZSA-N	319.788	3.817	0	50	DHAA	
Cc1noc(C)c1Cn1cnc(-c2ccccc2)c1[C@@H]1CCOC1	65386232	ZSXMLAGVVZXKAK-MRXNPFEDSA-N	323.396	3.707	0	50	DHAA	
O=C(NCCC[C@H]1CCOC1)Nc1ccccc1C(F)(F)F	96133728	RVBZYPXYAOYITF-NSHDSACASA-N	316.323	3.644	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)Nc1cccc2cnccc12	96179882	VZNSAWFIGXLOND-OAHLLOKOSA-N	313.401	3.658	0	50	DHAA	
COC(=O)c1oc2c3ccccc3n(-c3ccccc3)c2c1O	101174247	ZUITVCHBXUDBHR-UHFFFAOYSA-N	307.305	3.869	0	50	DHAA	
O=C(Nc1cccc(C(F)F)c1)N1CCO[C@H](c2ccco2)C1	123338166	LTLYXNVZRNEUFN-AWEZNQCLSA-N	322.311	3.823	0	50	DHAA	
O=C(c1ccccc1Nc1ccccc1)N1CCOC2(CCC2)C1	128474908	NEGQVRRTBKOKNU-UHFFFAOYSA-N	322.408	3.825	0	50	DHAA	
CN1C(=O)CCc2cc(NCc3cccc4cccnc34)ccc21	130345420	NBYTUQORTYIVAZ-UHFFFAOYSA-N	317.392	3.756	0	50	DHAA	
CCCCOc1ccc(NC(=O)N2CCCO[C@H](C)C2)c(C)c1	171257881	NVTOFNYNXNIFJD-OAHLLOKOSA-N	320.433	3.817	0	50	DHAA	
C[C@@H]1CO[C@H](c2cccc(Cl)c2)CN1C(=O)c1ccoc1	187044118	IJBUPNHGABKPPD-ABAIWWIYSA-N	305.761	3.535	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1cnn(Cc2ccccc2)c1	215182541	PQCNOOYEETWKTI-GOSISDBHSA-N	309.413	3.502	0	50	DHAA	
Cc1cc(-n2cccn2)ccc1CN(C)CCC[C@H]1CCCO1	215291371	AIKNTMZMTJRKBV-IBGZPJMESA-N	313.445	3.572	0	50	DHAA	
O=C(Cc1noc2ccccc12)N1CCCC[C@H]1c1ccccn1	215520360	BARLRGCJKYXLSH-KRWDZBQOSA-N	321.380	3.519	0	50	DHAA	
CSc1cccc(CN(C)C(=O)CCc2scnc2C)c1	215616989	FXULNQRMKSCGBF-UHFFFAOYSA-N	320.483	3.765	0	50	DHAA	
Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C	230128813	SOCQHZVPVRJVCI-GIPNMCIBSA-N	314.351	3.963	0	50	DHAA	
CSc1cccc(C)c1NC(=O)N1CCC[C@H]1[C@H]1CCCO1	253420939	NMBFTICISRRMRF-UONOGXRCSA-N	320.458	3.892	0	50	DHAA	
C[C@H](c1ncc(C(C)(C)C)o1)N1CC[C@@H](Oc2ccccn2)C1	268640093	DJHACGIUWWXMFB-ZIAGYGMSSA-N	315.417	3.581	0	50	DHAA	
CCOc1cc(F)ccc1N[C@H]1CCO[C@@H](C(F)(F)F)C1	287755807	QNPWNAJDPBGIGU-GXFFZTMASA-N	307.287	3.746	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2)no1)[C@@H]1CCOC(C)(C)C1	289800658	MWKICJIIPRIDCB-OAHLLOKOSA-N	315.417	3.516	0	50	DHAA	
CC[C@H](COC)NC(=O)Nc1ccc2c(c1)cc(C)n2CC	299798193	QKFKUHNNUQUKQI-CQSZACIVSA-N	303.406	3.516	0	50	DHAA	
CN1CC[C@H](NC(=O)c2ccc(-c3ccc4occc4c3)cc2)C1	426715848	IXYMJTRAFAYFCR-SFHVURJKSA-N	320.392	3.534	0	50	DHAA	
O=C(N[C@@H](c1cccc(Cl)c1)C1CCCC1)c1cc[nH]n1	434328033	XJEHXLLBZHZSFK-OAHLLOKOSA-N	303.793	3.724	0	50	DHAA	
CC(C)(C)c1ccc2c(c1)CN(C(=O)c1cccc(O)c1)CC2	622496897	HMINSUNYKHKIDZ-UHFFFAOYSA-N	309.409	3.888	0	50	DHAA	
Cc1nc(C(=O)Nc2ccccc2CN2CCCCC2)cs1	825317520	PWDBRCNFKVLJRK-UHFFFAOYSA-N	315.442	3.690	0	50	DHAA	
Cc1ccc([C@H]2CCCCN2C(=O)NCc2nocc2C)cc1	1627421369	UAKNRMMEOSLGNP-QGZVFWFLSA-N	313.401	3.728	0	50	DHAA	
CC(CNC(=O)N1CC2(CC2)C1)(c1ccccc1)c1ccccc1	1875335925	MCNFYGGIYXSGEY-UHFFFAOYSA-N	320.436	3.798	0	50	DHAA	
c1cc(-c2ncc3n2CCCC3)ccc1OC[C@H]1C[N@@]1C1CCC1	1875380774	ZHCVFKPTCHYAHZ-JPYJTQIMSA-N	323.440	3.502	0	50	DHAA	
C=CC(=O)N(Cc1ccc(C(F)(F)F)o1)C[C@@H]1CCCS1	1875382359	YVDCUNMNNPUVLM-NSHDSACASA-N	319.348	3.709	0	50	DHAA	
Cc1ccc2cc(OC(=O)C[C@@H]3CCn4cncc4C3)ccc2c1	2325774687	JAXDFLQXSLAESB-OAHLLOKOSA-N	320.392	3.903	0	50	DHAA	
COc1ccc(C2(C(=O)N3CCCCC3)CCCC2)cc1OC	94637	VNEIRXOFRKEGAA-UHFFFAOYSA-N	317.429	3.528	0	50	DHAA	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CC1	151402	WBHIOZUCNXKPHA-UHFFFAOYSA-N	315.394	3.940	0	50	DHAA	
O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1	162888	MGSDOEMLWKEWSV-UHFFFAOYSA-N	320.396	3.522	0	50	DHAA	
CC(=O)N[C@@H](c1ccco1)c1c(OC(C)=O)ccc2ccccc12	209831	QVAINHDIURUZBY-IBGZPJMESA-N	323.348	3.584	0	50	DHAA	
O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1O	470191	WDTITYMYYRYYCI-UHFFFAOYSA-N	312.152	3.717	0	50	DHAA	
COc1ccccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1	2054336	AWHJMTRNONNROE-UHFFFAOYSA-N	319.426	3.794	0	50	DHAA	
O=C(NCc1ccco1)c1cc(-c2cccc(Cl)c2)on1	3908228	NIYDJLZLQHJMCI-UHFFFAOYSA-N	302.717	3.518	0	50	DHAA	
CCOc1ccc2ccccc2c1/C=C1/[C@@H](O)C2CCN1CC2	4833085	XMHHNSHTAVYEQV-LVSKKATPSA-N	309.409	3.666	0	50	DHAA	
Cc1ccc(Cl)c(OC(C)(C)C(=O)Nc2cc(C)on2)c1	6844518	JIXGEVPZWGFJRF-UHFFFAOYSA-N	308.765	3.741	0	50	DHAA	
COc1ccc(NC(=O)N2CCC[C@@H]2c2ccco2)cc1OC	15837839	DYQCMPXDHITNFB-CYBMUJFWSA-N	316.357	3.666	0	50	DHAA	
Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C	19824694	SCVDDQWJKZOYNL-UHFFFAOYSA-N	317.458	3.674	0	50	DHAA	
CN(CCc1ccccc1)[C@H]1CCCN(Cc2cccs2)C1	20454145	IUDYAGVDTBBDIU-SFHVURJKSA-N	314.498	3.887	0	50	DHAA	
C[C@@H](O)c1cccc(-c2ccccc2CN2CCC(=O)CC2)c1	32500725	XKJGBLOLLGOJCI-OAHLLOKOSA-N	309.409	3.572	0	50	DHAA	
COC(=O)c1cc(Cl)c2c(Br)ccc(C)c2n1	38537286	GDNKVLCQALRHCP-UHFFFAOYSA-N	314.566	3.746	0	50	DHAA	in-vitro
CC1(C)CCC[C@H](NCc2ccc(C(=O)N3CCCC3)cc2)C1	67840249	QJQCFTUDPAMACJ-SFHVURJKSA-N	314.473	3.981	0	50	DHAA	
CN(C)CCCn1c2c(c3ccccc31)CCSCCC2	71769129	HLVZQLFKYGMNEJ-UHFFFAOYSA-N	302.487	3.815	0	50	DHAA	
Fc1ccc(CN2CCCC[C@H]2CCn2cccn2)c(F)c1	77376935	SFPBDOPRQBMWCU-INIZCTEOSA-N	305.372	3.606	0	50	DHAA	
CCn1cc(Cn2cc(-c3c(C)sc4ccccc34)nn2)cn1	92062520	LAQGGSKDMLIYHJ-UHFFFAOYSA-N	323.425	3.733	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(c2ccc3c(n2)CCCC3)C1	95512320	GXYXLAHPAMZIKG-INIZCTEOSA-N	310.445	3.561	0	50	DHAA	
CCN(CC1CCOCC1)C(=O)Nc1cc(C)ccc1Cl	96160602	RCLZOGGLRBOQNM-UHFFFAOYSA-N	310.825	3.929	0	50	DHAA	
Cc1cnccc1NC(=O)N[C@@H](c1ccccc1)c1nccs1	121819719	MHEKILNVITZRLA-HNNXBMFYSA-N	324.409	3.758	0	50	DHAA	
COc1ccc(NC(C)=O)cc1NCc1ccc([C@H]2C[C@@H]2C)o1	121998919	AXROLBMBGGDVQS-NHYWBVRUSA-N	314.385	3.982	0	50	DHAA	
CCc1nc(CC(=O)N[C@H]2CCCc3sccc32)cs1	159901257	BRTIUZDIXBGQDS-LBPRGKRZSA-N	306.456	3.503	0	50	DHAA	
CC(C)c1cc(C(=O)N(C)c2cnn(C)c2)c(O)c(C(C)C)c1	173197007	QILALBCRUULOOC-UHFFFAOYSA-N	315.417	3.649	0	50	DHAA	
CC(C)[C@H]1CN(C(=O)Nc2nc3ccccc3s2)CCS1	174280224	VUQDBNDVYSCIDG-CYBMUJFWSA-N	321.471	3.902	0	50	DHAA	
O=C(Nc1ccncc1F)N[C@@H]1CCOc2c(Cl)cccc21	184201496	LOQIAIBUXIWYSQ-GFCCVEGCSA-N	321.739	3.519	0	50	DHAA	
CCc1ccc([C@H](COC)NCc2nc3cc(F)ccc3o2)o1	184817960	OLMLJLQRLGJPNA-AWEZNQCLSA-N	318.348	3.600	0	50	DHAA	
COC[C@H](c1ccccn1)N(C)Cc1oc2ccccc2c1C	215452384	UWBZUEIXDZZILZ-QGZVFWFLSA-N	310.397	3.956	0	50	DHAA	
Clc1cnccc1CN1CCC2(CC1)CNc1ccccc12	216406002	MQTINELEBBDRHM-UHFFFAOYSA-N	313.832	3.694	0	50	DHAA	
CC(C)c1nnc(CN2CCC3(CCc4ccccc43)CC2)o1	243892335	AGIDWFVEDKJYKM-UHFFFAOYSA-N	311.429	3.673	0	50	DHAA	
O=C(NC[C@H]1CCCOC1)c1cccc(-c2ccsc2)c1	299764315	RMWRHQDYPWCMFM-CYBMUJFWSA-N	301.411	3.572	0	50	DHAA	
Cc1ccc2c(C(=O)N3CCC[C@H](C)[C@@H]3C(=O)O)csc2c1	331989471	MHWNBZZRCJLGBJ-XHDPSFHLSA-N	317.410	3.535	0	50	DHAA	
CC(C)(CC(=O)N[C@H]1CC[C@@H](CO)C1)Cc1ccc(Cl)cc1	452500863	RIRQZGLLJYQVST-ZBFHGGJFSA-N	323.864	3.576	0	50	DHAA	
CC1(C)COc2ccc(C(=O)Nc3ccc(C(F)F)nc3)cc21	622922168	CHRITGRJPLJVJW-UHFFFAOYSA-N	318.323	3.942	0	50	DHAA	
Cc1noc(CCCN2CC[C@H](c3ccccc3F)C2(C)C)n1	879639870	BFBSMXBINYTHSD-OAHLLOKOSA-N	317.408	3.718	0	50	DHAA	
Cc1ccccc1OC[C@H]1CCCN(Cc2c(C)n[nH]c2C)C1	1506422681	BNBRBAXHXRABKQ-KRWDZBQOSA-N	313.445	3.626	0	50	DHAA	
CCCCn1nc(C)cc1NC(=O)c1ccc(Cl)cc1OC	1506424273	ZTTJHCQRSRNCCA-UHFFFAOYSA-N	321.808	3.906	0	50	DHAA	
Cc1nc(N[C@@H](c2nccn2C)C(C)C)c2ccsc2n1	1704315364	AWPHMHQVKAQSHF-GFCCVEGCSA-N	301.419	3.542	0	50	DHAA	
CN1CC[C@H](n2ccnc2-c2ccccc2OC2CCCC2)C1	1857729437	ASRXBBBUWPUZKP-HNNXBMFYSA-N	311.429	3.748	0	50	DHAA	
Cc1ncsc1-c1cc(C(=O)NC2CC2)c2ccccc2n1	1875324380	WIVDLKSXZZAXGD-UHFFFAOYSA-N	309.394	3.559	0	50	DHAA	
CCCn1c([C@H](O)c2ccc(OCC)cc2)nc2ccccc21	79077	FPRFPKKBBMYQFO-GOSISDBHSA-N	310.397	3.927	0	50	DHAA	
NC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3	289614	YJJUECNDXYHTHL-UHFFFAOYSA-N	323.421	3.523	0	50	DHAA	
O=C(COc1ccc2ccccc2c1)NCc1ccc(F)cc1	442821	WCFBOROVABIWSI-UHFFFAOYSA-N	309.340	3.674	0	50	DHAA	
Cc1ccc(N2C(=O)S[C@@H](Nc3cccc(C)c3)C2=O)cc1	1516281	TZCKPTPOULWSAJ-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
c1ccc(COc2ccc(OCCCCn3cncn3)cc2)cc1	2845385	RHZPXAXKIJRVPI-UHFFFAOYSA-N	323.396	3.716	0	50	DHAA	
CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1Cl	4840275	KSJNAGYUJXBVQE-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
CCC(=O)NCc1nc2ccccc2n1[C@H](C)c1ccccc1	5545719	PYKHPJSEULZZFX-CQSZACIVSA-N	307.397	3.672	0	50	DHAA	
O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C2C[C@@H]3C1[C@@H]3C2	6116519	VZBIEBUSGOHPRM-ZVQDXSIYSA-N	311.469	3.652	0	50	DHAA	
COc1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1OC	7669000	HBGKFJZZOMCTDC-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
CC(=O)Nc1nnc(SCc2cccc3ccccc23)s1	9330876	WSGKHNVVCXHXCP-UHFFFAOYSA-N	315.423	3.942	0	50	DHAA	
COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2SC)cc1	12380934	GEHNYRBEWNJZDV-LBPRGKRZSA-N	317.410	3.823	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)NC(=O)c2c(C)c(C)cc(C)c2C)n1	55308594	VVNAEJMLGBMONU-AWEZNQCLSA-N	313.445	3.552	0	50	DHAA	
CC(C)c1nc(CN(C)C[C@@H]2CCCN3CCCC[C@H]23)cs1	63855661	ZHXIVZPRFHCPMH-DOTOQJQBSA-N	321.534	3.963	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)Cc1ccc(F)c(F)c1F	67643312	QMKXWCGRYOOCGT-AWEZNQCLSA-N	322.330	3.651	0	50	DHAA	
CCO[C@@H](C)c1ccc(-c2cccc(N3CCNCC3)c2)cc1	67908997	WGYLQEHJTRRXEM-INIZCTEOSA-N	310.441	3.861	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N1C[C@H]2CC=C(C)C[C@H]2C1	71736501	PFPKSYZLRFHIRJ-CVEARBPZSA-N	315.461	3.530	0	50	DHAA	
COc1cccc(CC/C=C/[C@H](O)Cc2cccc(OC)c2)c1	71770800	TUVKJETVDYINJT-MUFCHLESSA-N	312.409	3.796	0	50	DHAA	
COc1cccc([C@@H]2CCCN2C(=O)Cc2ccsc2)c1	77393806	JFTNLBMKYVZYMK-INIZCTEOSA-N	301.411	3.663	0	50	DHAA	
COc1cc(F)c(CN2CC3(CCCCC3)CC2=O)cc1OC	95526207	KVLYPJROMXQMSW-UHFFFAOYSA-N	321.392	3.526	0	50	DHAA	
c1cc2cn[nH]c2cc1CN1CCC[C@@H]1c1ccc2c(c1)OCO2	131185410	FNJVGAGZDPFONW-QGZVFWFLSA-N	321.380	3.629	0	50	DHAA	
CCc1ccc(CN[C@H](C)c2cccc(N3CCCC3=O)c2)o1	131269531	WYKIITNSRKMDEV-CQSZACIVSA-N	312.413	3.820	0	50	DHAA	
c1cc2c(cc1CCNC13CC4CC(CC(C4)C1)C3)OCCO2	170600506	ZXBIJTDEYZTDTL-UHFFFAOYSA-N	313.441	3.559	0	50	DHAA	
Cc1ccc(CCCN2CCO[C@@H](CCc3ccccc3)C2)cn1	170616092	ODJXLIZSHRGBTI-NRFANRHFSA-N	324.468	3.656	0	50	DHAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)Cc1ccc(Br)cc1	239339039	LPMPPYTYFNJDFX-TYNCELHUSA-N	324.262	3.933	0	50	DHAA	aggregator
CC[C@@H](NC(=O)Cn1ccc2ccccc21)c1cc(C)ccn1	244774118	POGPURCXEFTMJJ-MRXNPFEDSA-N	307.397	3.612	0	50	DHAA	
COc1ccc(N[C@H](C)c2coc(C)n2)c(Br)c1	252488207	INKZQSRDNVGSTD-MRVPVSSYSA-N	311.179	3.927	0	50	DHAA	
CCCN(Cc1ccsc1)C(=O)Nc1ccnn1CC1CC1	299759976	SABHGERGYOZFPH-UHFFFAOYSA-N	318.446	3.799	0	50	DHAA	
c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1	340463424	MGHJGSQNSYPVLP-UHFFFAOYSA-N	315.336	3.616	0	50	DHAA	
CC1(C)C[C@H](O)CCN(Cc2ccccc2C(F)(F)F)C1	395308526	FTFDOXAPVCGOQY-CYBMUJFWSA-N	301.352	3.688	0	50	DHAA	
Cc1noc(C(C)C)c1C(=O)Nc1nnc(CCC(C)C)s1	617097904	HXBWITZKRDWFHP-UHFFFAOYSA-N	322.434	3.799	0	50	DHAA	
CCn1ncc(NC(=O)Cc2c(C)[nH]c3c(C)ccc(C)c23)c1C	1529153525	DPBCPQVVPSCIJO-UHFFFAOYSA-N	324.428	3.799	0	50	DHAA	
CC1(C)CC(N[C@@H]2COC[C@H]2Cc2ccncc2)CC(C)(C)C1	1704345566	ZUDFMLKCTKZRGO-SJLPKXTDSA-N	316.489	3.834	0	50	DHAA	
C[C@@H](O)CCCN[C@H](C)c1c(Br)ccc(F)c1F	1875273833	SZVOEHVMBQJPFP-RKDXNWHRSA-N	322.193	3.539	0	50	DHAA	
Cc1ccnc(-c2noc([C@@H]3[C@@H]4Cc5ccccc5[C@H]43)n2)c1F	1875298608	HJFGWJJWLOMKRO-MGPQQGTHSA-N	307.328	3.632	0	50	DHAA	
O=C(Nc1ccc2cc[nH]c2n1)[C@@H]1C[C@H]1c1ccc(Cl)cc1	1875309345	JLGTXSIVVOPSOX-UONOGXRCSA-N	311.772	3.959	0	50	DHAA	
Cc1ccncc1/C=C/c1nc([C@H]2CCS[C@H](C)C2)no1	2325783701	VMMLETWJFJODNN-HNFMAKEJSA-N	301.415	3.943	0	50	DHAA	
Cc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCC4)[nH]c2c1	2325857849	RJVBJNJXZAHGCI-UHFFFAOYSA-N	319.408	3.764	0	50	DHAA	
CN1CCN(c2cc(-c3ccccc3)c3ccccc3n2)CC1	124411	KTBNHBIVVRECOT-UHFFFAOYSA-N	303.409	3.654	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cc(C)nc3ccccc23)c1	2662183	WQDWVBHDKOEHDE-UHFFFAOYSA-N	304.349	3.998	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCC[C@H](C)C2)c1	5030951	JHZGVRGOFWFLNQ-DLBZAZTESA-N	305.462	3.590	0	50	DHAA	
COc1cc(Cl)cc(C[C@H]2C(=O)Nc3ccccc32)c1OC	15017237	OESDWFGOPXOMIQ-CYBMUJFWSA-N	317.772	3.636	0	50	DHAA	
C[C@H]1CN(CCCOc2ccc(C(C)(C)C)cc2)C[C@H](C)O1	20166789	OXVPDCJLDRLJJL-HOTGVXAUSA-N	305.462	3.862	0	50	DHAA	
CCOC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1	20167846	CRQNQUPUBLUWET-UHFFFAOYSA-N	324.424	3.550	0	50	DHAA	
CC(C)C[C@@H](O)C1CCN(C(=O)c2ccc3occc3c2)CC1	77322912	HUVDNDHWVCRUGK-QGZVFWFLSA-N	315.413	3.692	0	50	DHAA	
Cc1ncsc1CCNC(=O)CCCc1ccc(Cl)cc1	77440890	RLICKJFNTALQJS-UHFFFAOYSA-N	322.861	3.787	0	50	DHAA	
CC(=O)Nc1ccc(-c2nccn2CCSC(C)C)cc1	77454749	TVGNSTXBNYMIIB-UHFFFAOYSA-N	303.431	3.650	0	50	DHAA	
Brc1cccc2c(-c3ccc4c(c3)OCO4)n[nH]c12	169794952	JACQEIHDENRFNQ-UHFFFAOYSA-N	317.142	3.721	0	50	DHAA	
Cc1ccccc1[C@H](CC(C)C)NC(=O)c1ncncc1Cl	176472711	OXJCNINXKKCVQO-HNNXBMFYSA-N	317.820	3.956	0	50	DHAA	
O=C(NC1CCN([C@@H]2/C=C/CCCCC2)CC1)c1ccccc1	239619524	BFGIPKITXHVVHA-LJQANCHMSA-N	312.457	3.770	0	50	DHAA	
C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C1(C)C)c1cnc2ccsc2c1	247933233	CFGSVLUNCTZOHA-XOPPTJLZSA-N	302.443	3.760	0	50	DHAA	
CN(C(=O)CNc1cc(Cl)cc(F)c1F)C1CCCCC1	328599955	UWRKKKRDJWBCOQ-UHFFFAOYSA-N	316.779	3.821	0	50	DHAA	
COc1ccccc1[C@H](C)CC(=O)NCc1cc(C)nc(C)c1	421578817	RZNLVHYYXWDXLT-CYBMUJFWSA-N	312.413	3.517	0	50	DHAA	
Cc1cc(CN)cc(NC(=O)[C@@H]2C[C@H]2c2ccccc2Cl)c1	457371170	ISKWHOXYSDKHAU-JKSUJKDBSA-N	314.816	3.849	0	50	DHAA	
Cc1nnc(C(=O)Nc2cc(Cl)ccc2NC(C)C)s1	617249266	FTKUFKUGTUZMCX-UHFFFAOYSA-N	310.810	3.573	0	50	DHAA	
Cc1ccc(Cl)cc1CNc1ccc(C(=O)NC2CC2)cn1	786065500	FAHJMXRHNZMJHD-UHFFFAOYSA-N	315.804	3.548	0	50	DHAA	
CC(C)Cc1cc(C(=O)Nc2ccc3scnc3c2)no1	821483427	XEDCKPUDKCEQGM-UHFFFAOYSA-N	301.371	3.735	0	50	DHAA	
Cc1cc(O)nc(CN[C@H](c2ccc(F)c(Cl)c2)C2CC2)n1	1460110820	IHTDFUPUUNMQFQ-INIZCTEOSA-N	321.783	3.524	0	50	DHAA	
O=C(NCCC1CCCC1)c1cc(O)nc(-c2ccccc2)c1	1875336989	MQRZQEYDOXYJAA-UHFFFAOYSA-N	310.397	3.764	0	50	DHAA	
CCc1nc([C@H](C)Cc2cnc[nH]2)n(-c2ccc(Cl)cc2)n1	1875347639	AOYVZSCYYULGKE-LLVKDONJSA-N	315.808	3.552	0	50	DHAA	
Cc1c(NC(=O)c2ccncc2Cl)n[nH]c1-c1ccccc1	2356163454	DSJKEBHQOJEFHR-UHFFFAOYSA-N	312.760	3.686	0	50	DHAA	
COc1ccccc1Cc1nc(-c2ccc(Cl)cc2)no1	311284	CMSFUISKNYQYHB-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
COc1cc(Br)c(O[C@@H]2CCCCO2)cc1C	401306	OMSDFRWSHALJIS-CYBMUJFWSA-N	301.180	3.672	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ncccc1Cl	483333	FUJVVLKJIJYPSW-SECBINFHSA-N	311.168	3.794	0	50	DHAA	
COc1ccc(-c2csc(NC(=O)C(C)C)c2C(=O)O)cc1	502307	XUXHTEHVHNXVFK-UHFFFAOYSA-N	319.382	3.716	0	50	DHAA	
O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2F)s1	1249284	WIHFQPUMCDVFPB-UHFFFAOYSA-N	314.345	3.988	0	50	DHAA	
Cc1ccc(-c2nc(=S)c3c(n2CCCO)CCCC3)cc1	2847382	ZXHYCQWZQNIWRO-UHFFFAOYSA-N	314.454	3.849	0	50	DHAA	
COc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)cc1	3907866	DANHZYLOKLJHOH-UHFFFAOYSA-N	324.336	3.617	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	4990574	SUEJGYILKDAFBF-ZJUUUORDSA-N	316.184	3.823	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	5909006	YCBDARFIOKMGMT-HUUCEWRRSA-N	303.402	3.641	0	50	DHAA	
Cc1nc2ccc(OCC(C)C)cc2c(O)c1CN1CCCC1	8717964	POEIVDKJMAADOZ-UHFFFAOYSA-N	314.429	3.879	0	50	DHAA	
CC(C)N1C[C@@H](c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1=O	20906891	SIBOLVHQHNLQBX-KRWDZBQOSA-N	319.408	3.954	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccccc2C)cc1	36620786	VDYOFPPIIFHMFN-SFHVURJKSA-N	315.438	3.829	0	50	DHAA	
CC(C)CNc1nc(C(=O)Nc2ccc3cc[nH]c3c2)cs1	40283787	OQVYVWNDSBIIOQ-UHFFFAOYSA-N	314.414	3.945	0	50	DHAA	
Cc1cc(C)c(C)c(C(=O)N2CCN(c3ccccc3)CC2)c1C	55307361	KPCYHKOUXZNRDD-UHFFFAOYSA-N	322.452	3.883	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)[C@@H](OC)c1ccccc1	55575257	VPPDXKZLYZKOHR-KRWDZBQOSA-N	315.417	3.879	0	50	DHAA	
Cc1ncc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)s1	77387209	DNACGKKCYRRGTQ-CQSZACIVSA-N	304.390	3.958	0	50	DHAA	
c1ccc2c(c1)C[C@H](Cc1ccc(N3CCCCCC3)nn1)CO2	92066383	CNZBRWYRNJXXOP-MRXNPFEDSA-N	323.440	3.651	0	50	DHAA	
CC(=O)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1cccnc1	154075172	SJFSXHFRFWRLQA-GJZGRUSLSA-N	320.348	3.773	0	50	DHAA	
CCCCS[C@H](C)C(=O)N[C@@H]1CCCc2c(O)cccc21	170611470	JKJLZAXOGMQOIL-IUODEOHRSA-N	307.459	3.808	0	50	DHAA	
CN1CCN(Cc2csc(-c3ccccn3)n2)c2ccccc21	173377704	UTMZPFNEUSDOFU-UHFFFAOYSA-N	322.437	3.662	0	50	DHAA	
Cc1c(CN2CCC[C@@H](c3nccn3C)C2)oc2ccccc12	215585531	CDJHLZGUQUMXRH-OAHLLOKOSA-N	309.413	3.854	0	50	DHAA	
O=C(O)CC1(NC(=O)CCc2ccc(Cl)cc2)CCCCC1	219142708	GTJSBPGWLWOPRO-UHFFFAOYSA-N	323.820	3.566	0	50	DHAA	
CC(=O)Nc1cccc(NCCCCC2CCOCC2)c1C	241961388	USBVQYHYJCEMAB-UHFFFAOYSA-N	304.434	3.962	0	50	DHAA	
CN1CC[C@H]2CCN(C(=O)Nc3ccc(C4CCC4)cc3)[C@@H]2C1	253432969	QHWHYJMHKIVDSL-FUHWJXTLSA-N	313.445	3.512	0	50	DHAA	
CO[C@@H]1CN(C(=O)Nc2ccc3occ(C)c3c2)CC[C@H]1C	408253973	BDFKXWONRCGORJ-BDJLRTHQSA-N	302.374	3.630	0	50	DHAA	
O=C(c1cc2cc(F)ccc2o1)N1CCCC2(CCOCC2)C1	426615635	YWEWHJADMDEULJ-UHFFFAOYSA-N	317.360	3.605	0	50	DHAA	
Cc1c(F)cccc1S(=O)(=O)Nc1ccc(F)c(Cl)c1	438807352	CYUPQKWWCYIGFD-UHFFFAOYSA-N	317.744	3.727	0	50	DHAA	
CC(C)Cc1ccc(C(=O)Nc2cc([C@@H]3CCCO3)[nH]n2)s1	824456627	UIVDCZKPLQLDLE-ZDUSSCGKSA-N	319.430	3.774	0	50	DHAA	
O=C(NCCCSCc1ccco1)N1C[C@H]2CC=CC[C@H]2C1	827977151	HQBFZLDXGNNKAY-GASCZTMLSA-N	320.458	3.511	0	50	DHAA	
CC(=O)N1CCC[C@@H]1c1noc(-c2ccc(CC(C)C)s2)n1	904133382	NWZORBSMUUMKJI-CYBMUJFWSA-N	319.430	3.680	0	50	DHAA	
Fc1ccccc1OCCNCc1ccc([C@H]2CCCCO2)o1	952978702	SCIAYLLJKCUYPJ-QGZVFWFLSA-N	319.376	3.829	0	50	DHAA	
C[C@H](C(=O)O)[C@@H](C)NCc1nc(-c2cccc(Cl)c2)cs1	1857530557	CYUSVWMNROTWEQ-VHSXEESVSA-N	324.833	3.662	0	50	DHAA	
C[C@@H]1CC(F)(F)CN1c1cc(-c2ccccc2)nc2ccnn12	1875361602	WMJHTRJPZQBHCZ-GFCCVEGCSA-N	314.339	3.630	0	50	DHAA	
FC(F)(F)C12CCC(c3nc(-c4cn[nH]c4)no3)(CC1)CC2	2325762013	WDAZRWHVNIAFFO-UHFFFAOYSA-N	312.295	3.614	0	50	DHAA	
CC(C)n1cc([C@@H]2C[C@@H]2c2nc(CC3CC(F)(F)C3)no2)cn1	2325780412	CPGDWBNMNBDZQF-STQMWFEESA-N	322.359	3.706	0	50	DHAA	
CCc1occ(C)c1-c1nc(-c2ccc(CN(C)C)cc2)no1	2325855552	FXYNQPFJWFMBBN-UHFFFAOYSA-N	311.385	3.929	0	50	DHAA	
CCCCC/C=C\[C@@H](O)/C=C\[C@H](O)CCCCCCC(=O)O	2332924326	PIQZTMSSBGKFNU-CYOZKEGZSA-N	312.450	3.826	0	50	DHAA	
CCN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C	29444	NEZSUKPSMRGHFP-UHFFFAOYSA-N	317.454	3.823	0	50	DHAA	
CC(C)NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1	141226	NABVAMMLTYHGJI-UHFFFAOYSA-N	311.425	3.916	0	50	DHAA	
O=C(NC1CCCC1)c1cc(-c2ccccn2)nc2ccccc12	217189	JMMQWWWXIKRBAA-UHFFFAOYSA-N	317.392	3.969	0	50	DHAA	
COc1ccccc1CNC(=O)CSCc1ccc(C)cc1	262689	KEKOAFKWIYAQJI-UHFFFAOYSA-N	315.438	3.553	0	50	DHAA	
O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCCCC1	272853	JMJYFJSMFLWAKM-UHFFFAOYSA-N	317.410	3.654	0	50	DHAA	
CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(Cl)c(N)c2)c1C	313575	BAJZYTQCGLYRHM-UHFFFAOYSA-N	304.777	3.735	0	50	DHAA	
Cc1ccc2nc(NC(=O)COc3ccc(F)cc3)sc2c1	1062195	QKIFJKZMIYUIBJ-UHFFFAOYSA-N	316.357	3.761	0	50	DHAA	
O=C(NC(=S)Nc1cccc2c1CCCC2)c1ccccc1	1392589	KURBQXHDDOCXMV-UHFFFAOYSA-N	310.422	3.692	0	50	DHAA	
CCCCC(=O)Nc1ccc(C(=O)Nc2nc(C)cs2)cc1	2857590	MYZHOCKKSDZSDL-UHFFFAOYSA-N	317.414	3.833	0	50	DHAA	
CC1CCN(C(=O)c2cccc(NC(=O)c3ccccc3)c2)CC1	4696253	RGIFGERXCJENEJ-UHFFFAOYSA-N	322.408	3.811	0	50	DHAA	
Cc1c(C)n(CCCN(C)C)c2ncnc(Nc3ccccc3)c12	6660816	ZEIYLLYILJYKTK-UHFFFAOYSA-N	323.444	3.743	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)c1sc2ncccc2c1N	9189754	JNDMSAUEJXOTKT-UHFFFAOYSA-N	307.378	3.899	0	50	DHAA	
CCCc1c(C(=O)Nc2ccccc2C)nnn1-c1ccccc1	12274646	OJINAPGJFPYOHP-UHFFFAOYSA-N	320.396	3.781	0	50	DHAA	
CCCCN(Cc1ccccc1)[C@@H]1CCC(=O)N(CC)CC1	12281163	BFMXMAHYQBPNNM-GOSISDBHSA-N	302.462	3.690	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2cccs2)cc1	12404235	MCIDBLBIWBVSIH-NSHDSACASA-N	302.399	3.529	0	50	DHAA	
CCCc1cc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cs1	13746681	PDMRAPOIAIKSHX-UHFFFAOYSA-N	324.427	3.504	0	50	DHAA	
CCC1(CC)C[C@@H]1C(=O)N1CCC(CCn2ccnc2C)CC1	19788149	YROZELPBOUZEKX-QGZVFWFLSA-N	317.477	3.647	0	50	DHAA	
COCC(=O)N(Cc1ccc(F)cc1)[C@H](C)c1ccccc1	55108489	OPZWRLLWCSJXTJ-CQSZACIVSA-N	301.361	3.562	0	50	DHAA	
COc1ccc(CCC(=O)Nc2cccc3c2ccn3C)cc1	62001309	BHMXNKZTMAWYJJ-UHFFFAOYSA-N	308.381	3.758	0	50	DHAA	biogenic
Cc1cc(NCc2ccccc2C(F)(F)F)n2nccc2n1	72152028	SDNZJFQEJUSIIN-UHFFFAOYSA-N	306.291	3.669	0	50	DHAA	
COc1ccnc(CN2CCCC[C@H]2c2ccc(F)cc2)c1	72152396	FOULJEWZJKOGOI-SFHVURJKSA-N	300.377	3.957	0	50	DHAA	
Cc1ccc(Oc2cccc(C(=O)Nc3ccccc3F)c2)nn1	72446672	AZEOXGKWJAQCAF-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
C[C@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(Cl)cc1	83476823	XMMXWWMMXMEOHN-NSHDSACASA-N	303.793	3.610	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(c2nccc3ccccc23)C1	95505650	UCYKHMBLVKUDJP-INIZCTEOSA-N	306.413	3.835	0	50	DHAA	
Cc1cc(C)c(N/C=C2\N=C(c3ccccc3)OC2=O)c(C)c1	100507685	KJECDYJIECNNPO-WJDWOHSUSA-N	306.365	3.869	0	50	DHAA	
CCN(C(=O)c1cc(-c2ccccc2)[nH]n1)[C@H](C)c1cccnc1	115472055	PDAPZVKDYLJSQI-CQSZACIVSA-N	320.396	3.695	0	50	DHAA	
Cc1cc(CC(=O)N2CCCc3cc(C(C)(C)C)ccc32)n[nH]1	128688238	AZHQPPHVHZSHEY-UHFFFAOYSA-N	311.429	3.538	0	50	DHAA	
CC[C@H](Cc1cccs1)N[C@@H]1CCC[C@H]([S@@](=O)CC)C1	170670856	QKFLPTYSNMBLRL-NKSTXHLWSA-N	313.532	3.739	0	50	DHAA	
C[C@@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cn1	175789289	IIJYOCLGWJZJLF-IUODEOHRSA-N	300.789	3.753	0	50	DHAA	
Cc1nc(C(=O)N[C@@H](c2ccccc2)c2ccncc2)c(C)s1	178519173	HPJAWVZYTCMJGG-KRWDZBQOSA-N	323.421	3.674	0	50	DHAA	
CSc1ccc(C(=O)N(C)Cc2cc(C3CC3)on2)cc1	222584365	GFKQKUSOWITNAH-UHFFFAOYSA-N	302.399	3.546	0	50	DHAA	
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1C[C@H]1c1cccc2ccccc12	242389632	ZZAUZUMEHNMNJA-RYGJVYDSSA-N	323.436	3.828	0	50	DHAA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C=C(O)C=C[C@@]43C)[C@@H]1CCC2=O	253614910	IDGBGVTYAWZBIJ-PKNOFNQNSA-N	300.398	3.605	0	50	DHAA	
C[C@H](N[C@H](C)c1ccnc(O)c1)c1ccc(OC(F)F)cc1	340450247	PZJVACDAFWAVAI-WDEREUQCSA-N	308.328	3.800	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)c2ccccc2C(F)(F)F)nc(C)n1	347574394	VKUOXVBJVAYXIO-SNVBAGLBSA-N	323.318	3.603	0	50	DHAA	
Cc1ccc2c(Br)cc(Br)c(N)c2n1	675052015	RUBHXVVTMCYRBY-UHFFFAOYSA-N	315.996	3.650	0	50	DHAA	
COc1cccc(C2CCN(C(=O)c3cc4occc4[nH]3)CC2)c1	750854534	PBTRMPJOFMZXHG-UHFFFAOYSA-N	324.380	3.789	0	50	DHAA	
O=C(Nc1cc([C@H]2CCCO2)[nH]n1)c1ccccc1C1CCC1	824456082	JDWNNQOETXIRMW-MRXNPFEDSA-N	311.385	3.781	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)N3C[C@H]4CCC[C@H](C4)C3)n[nH]2)cc1	952867873	UOKPAVJFJMFOET-GASCZTMLSA-N	309.413	3.647	0	50	DHAA	
CC(C)(C)c1nc(C(=O)Nc2cccnc2C2CC2)cs1	1119919674	LJXNGBLBKJJFEU-UHFFFAOYSA-N	301.415	3.965	0	50	DHAA	
CC(C)[C@H]1CN(c2ccc3cccc(Cl)c3n2)C[C@@H]1N(C)C	1565512777	RKDQYQMKUGJCFH-ZBFHGGJFSA-N	317.864	3.911	0	50	DHAA	
CC[C@@]12C[C@H]1CN(C(=O)c1csc(Cc3ccccc3)n1)C2	1772818549	UJLIXHVOTYHVLM-KSSFIOAISA-N	312.438	3.606	0	50	DHAA	
CC(C)SCc1nnc2sc(/C=C/c3ccccc3)nn12	1776111010	KPFGSWPRWAIOHH-CMDGGOBGSA-N	316.455	3.998	0	50	DHAA	
C[C@]1(CO)CCCN([C@@H]2CCc3c(Br)cccc32)C1	2325704204	TWJHOKQSAAXUQE-CVEARBPZSA-N	324.262	3.531	0	50	DHAA	
Cc1cc(CN[C@@H](C)c2ccc(-c3ccccc3)cn2)nn1C	2325774050	YYRIZEFTTAWJPW-HNNXBMFYSA-N	306.413	3.641	0	50	DHAA	
c1ccc(Cc2nnc3n2CC[C@H](c2ccccc2)CC3)cc1	2356164817	IAEXEFCWEGPAEP-GOSISDBHSA-N	303.409	3.989	0	50	DHAA	
CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1	52959	UDXIXURLORNTCF-UHFFFAOYSA-N	301.198	3.999	0	50	DHAA	
O=C(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1	112036	SMMDOOFPPGDNGT-UHFFFAOYSA-N	309.394	3.822	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1	205201	YCEOUTUJJXSJHY-UHFFFAOYSA-N	314.370	3.734	0	50	DHAA	
COc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c1	407243	CUZDUOSAVZVNSJ-UHFFFAOYSA-N	318.332	3.654	0	50	DHAA	biogenic
O=C(CSCc1ccccc1)NCc1ccc(Cl)cc1	450406	QFTBRDBBBMMJOP-UHFFFAOYSA-N	305.830	3.890	0	50	DHAA	
O=Cc1cc(Br)ccc1OCc1cccc(F)c1	454167	DRRMKDYCXFUJAF-UHFFFAOYSA-N	309.134	3.980	0	50	DHAA	
COC(=O)CSc1cccc2c1C(=O)C[C@H]2c1ccccc1	1383518	XTTMBWTZOBSVCS-AWEZNQCLSA-N	312.390	3.670	0	50	DHAA	
CC(C)(C)CC(C)(C)NC(=O)CSc1nc2ccccc2[nH]1	2248487	TUTZTQBCVCDFLK-UHFFFAOYSA-N	319.474	3.986	0	50	DHAA	
O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CC1	2759969	UBVUQAFORGPHMO-UHFFFAOYSA-N	310.184	3.587	0	50	DHAA	
O=C(NC1=NCCS1)c1sc2cc(F)ccc2c1Cl	3270391	WIYIHXHWMONCNB-UHFFFAOYSA-N	314.794	3.526	0	50	DHAA	aggregator
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(F)cc1	5747516	AVCYXRKRGKMSCJ-HKUYNNGSSA-N	324.399	3.582	0	50	DHAA	
Cc1ccc(OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1C	6704800	WLOMMXQQKSXBOI-UHFFFAOYSA-N	324.336	3.661	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)NC3CCN(C)CC3)sc2c1	16604987	FSCCYCHOHNSGPT-UHFFFAOYSA-N	322.861	3.687	0	50	DHAA	
CN(C)CCN(Cc1ccccc1)Cc1ccc(F)cc1F	22455707	UPICVEZLTAOEQU-UHFFFAOYSA-N	304.384	3.529	0	50	DHAA	
CN(Cc1ccccc1C(F)(F)F)C[C@@H](O)c1ccccc1	23281076	BZPRPXJRGVZBOU-MRXNPFEDSA-N	309.331	3.871	0	50	DHAA	
O=C1/C(=C\c2c[nH]c3ccccc23)N=C(S)N1c1ccccc1	34927074	LPUMASDYXGPFNI-MHWRWJLKSA-N	319.389	3.841	0	50	DHAA	
CN1CCC(CN(CCc2ccccc2)C2CCCC2)CC1	39466140	AINUCVHKJWBLJP-UHFFFAOYSA-N	300.490	3.816	0	50	DHAA	
CC(C)(C)O[C@@H]1C23CCCCC2(CCCC3)CS1(=O)=O	45027840	SILQKWRELKSLHO-JEYLPNPQSA-N	300.464	3.677	0	50	DHAA	
Cc1ccc(C)c(N2CCN(Cc3cc(F)ccc3F)CC2)c1	55291972	NNAWWJOUSCALAS-UHFFFAOYSA-N	316.395	3.904	0	50	DHAA	
Clc1ccc([C@H]2CN(Cc3ccccn3)CCO2)cc1Cl	66851017	VSZYANZGJSPHGI-MRXNPFEDSA-N	323.223	3.962	0	50	DHAA	
CC[C@@H](C)NCc1ccccc1-c1ccc(C(=O)N(C)C)cc1	67851918	MDPPOWAFQUUHRN-OAHLLOKOSA-N	310.441	3.944	0	50	DHAA	
Cc1ccccc1CNc1cc(-c2ccncc2)nc2ccnn12	72448279	GPHZNJRVAGJUJA-UHFFFAOYSA-N	315.380	3.712	0	50	DHAA	
Cc1ccccc1[C@H](C(=O)N(C)C1CCCCCC1)N(C)C	95518912	PUENUPPBQUATAU-GOSISDBHSA-N	302.462	3.779	0	50	DHAA	
CCOc1ccccc1CN(C)[C@@H](C)c1nc(C2CC2)no1	114725178	DCZSWECWCHZGSK-LBPRGKRZSA-N	301.390	3.539	0	50	DHAA	
CCOC(=O)C(C)(C)Sc1ccc(Br)cc1	144532506	VGHDAEZSKCELPE-UHFFFAOYSA-N	303.221	3.883	0	50	DHAA	
O=C(Nc1ccncc1F)C1(c2ccc(F)cc2F)CCC1	181902862	IEMCNVQCHQXPHZ-UHFFFAOYSA-N	306.287	3.559	0	50	DHAA	
CCC[C@H]1CN(Cc2cc(C3CCCCC3)no2)C[C@@H]1C(=O)O	222539896	WGFAZVPKFVRHLA-HOCLYGCPSA-N	320.433	3.655	0	50	DHAA	
C[C@H]1CN2CCCC[C@H]2CN1Cc1ccccc1Br	240551410	GTMIWUDLXGRLPE-ZFWWWQNUSA-N	323.278	3.508	0	50	DHAA	
CC[C@@H]1CCCN1Cc1ccccc1OCCN1CCCCC1	244620005	FKBCACRDGBTFQG-LJQANCHMSA-N	316.489	3.926	0	50	DHAA	
CN(Cc1ccc(Br)cc1)Cc1ncc(C2CC2)o1	270666743	WLSUEKHGJJHSFC-UHFFFAOYSA-N	321.218	3.947	0	50	DHAA	
CCOC1CC2(CCN(C(=O)c3ccc(-c4ccccc4)[nH]3)C2)C1	286591056	HSSMPYQUNQEYKX-UHFFFAOYSA-N	324.424	3.713	0	50	DHAA	
Cc1nc(CN(C)[C@H](C)C(C)(C)O)oc1-c1ccc(Cl)cc1	295151758	MDDDPTKMAUUCJJ-GFCCVEGCSA-N	322.836	3.895	0	50	DHAA	
Cc1c(N[C@@H]2CCCc3occc32)cnn1C1CCOCC1	333247116	RCQMQMJXOCCAES-OAHLLOKOSA-N	301.390	3.626	0	50	DHAA	
CCCC[C@@H](CC)CNC(=O)c1coc(Br)c1	378957363	VOHQXTUXSDHRAB-SNVBAGLBSA-N	302.212	3.988	0	50	DHAA	
Cc1cc(CNC(=O)N2CC(C)(C)C[C@@H]2c2ccccc2)on1	425437330	ZKPJBSWWEJJDKN-MRXNPFEDSA-N	313.401	3.666	0	50	DHAA	
CN(Cc1ccoc1)C(=O)c1ccncc1Oc1ccccc1	440681475	JGSWWTDVGMMKQF-UHFFFAOYSA-N	308.337	3.739	0	50	DHAA	
c1ccc(N2CC[C@@H](NCCCOC3CCCCC3)C2)cc1	534631759	VQTOJAPRWNJKAG-QGZVFWFLSA-N	302.462	3.594	0	50	DHAA	
COc1cc(C)ccc1C(=O)N[C@H](c1ncccc1C)C1CC1	534657477	QENLISLPBUCPQB-SFHVURJKSA-N	310.397	3.588	0	50	DHAA	
C[C@H](Oc1cnc2ccccc2c1)C(=O)N1CCCC2(CC1)CC2	600769216	RANGGNCJBGDVNY-HNNXBMFYSA-N	324.424	3.795	0	50	DHAA	
O=C(c1cc2ncccc2o1)N1CC2(CCC2)[C@@H]1c1cccnc1	824228693	IXUWULFAHIKKCO-KRWDZBQOSA-N	319.364	3.590	0	50	DHAA	
COc1c(CNc2cc(Cl)nc3ccccc23)c(C)nn1C	888095637	WKIWEVPDPYDYOR-UHFFFAOYSA-N	316.792	3.551	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3cccc(Cl)c3)C[C@@H]21	1704312254	HPJLMWBFNZPYRH-ISTRZQFTSA-N	322.836	3.745	0	50	DHAA	
C[C@]12C[C@H]1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2	1772811492	XONMUAWNTNIUPC-GHTZIAJQSA-N	321.420	3.677	0	50	DHAA	
CC1(C)CCC2(CC1)CC(NC(=O)OC(C)(C)C)(C(=O)O)C2	1857783926	PPDLRPHFBQIQAH-UHFFFAOYSA-N	311.422	3.715	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@H]2C[N@]2CC2CC2)cc1	1875385342	RASXTQIIABQQKB-NQIIRXRSSA-N	309.409	3.739	0	50	DHAA	
COc1cccc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)c1	2325742186	BCKJEXUXTSKUNJ-IAGOWNOFSA-N	313.441	3.505	0	50	DHAA	
Cc1ccc(C(C)(C)C)c(OCC(=O)Nc2nccs2)c1	37943	CRLMTZFDPKAVSS-UHFFFAOYSA-N	304.415	3.767	0	50	DHAA	
CC(=O)[C@@H](C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3	83543	BDWQJUWGXHDZNY-SNVBAGLBSA-N	320.772	3.682	0	50	DHAA	
COc1ccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1	222888	PXRLUNQPPGRWBL-ZWKOTPCHSA-N	320.396	3.741	0	50	DHAA	
CCn1c(SCc2ccc(C)cc2)nnc1-c1ccncc1	422459	APUOSMIWAIFJBP-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
COc1ccc(-c2noc(COc3cc(C)cc(C)c3)n2)cc1	432971	WSTFGAJFCWRBMW-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCC[C@H]1C(=O)O	1640131	HPVQBLAIZMVNQY-VHSXEESVSA-N	315.291	3.535	0	50	DHAA	
O=C(COc1ccc2c(c1)CCC2)Nc1ccccc1Cl	3494333	CXLYUZCYZJZONQ-UHFFFAOYSA-N	301.773	3.846	0	50	DHAA	
O=C1C[C@H](c2nc3ccccc3[nH]2)CN1c1ccccc1Cl	6752615	WOPRJKMSWGZZAG-NSHDSACASA-N	311.772	3.737	0	50	DHAA	
CC[C@@H](C)C(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1	14993668	XKBYFUJUYSCZDC-CJNGLKHVSA-N	324.424	3.523	0	50	DHAA	
Fc1ccc(Cc2nnc3sc(-c4ccsc4)nn23)cc1	40268483	CPKPZYRSDNOJNM-UHFFFAOYSA-N	316.386	3.644	0	50	DHAA	
COc1ccccc1CN(Cc1ccc(C(=O)O)cc1)C1CC1	55414002	SBSNBRHXPQRMGS-UHFFFAOYSA-N	311.381	3.558	0	50	DHAA	
CC(=O)Oc1c(C)cc(CN(C)[C@H](C)c2ccncc2)cc1C	67771008	KQINZVLBTPNRDK-OAHLLOKOSA-N	312.413	3.817	0	50	DHAA	
CC(C)c1noc([C@H]2CCCN2Cc2cc(C(C)(C)C)n[nH]2)n1	67846904	KJXYLYKLBMTVJK-CYBMUJFWSA-N	317.437	3.551	0	50	DHAA	
c1cc(-c2nccn2CC[C@@H]2CCCCO2)cc(-n2cccn2)c1	71662135	GGUWDDGHQUXMQG-SFHVURJKSA-N	322.412	3.695	0	50	DHAA	
Fc1ccc(CN2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1	72408623	KJVZXSNCRUPDHD-OAQYLSRUSA-N	324.443	3.501	0	50	DHAA	
Cc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C2CC2)c(C)n1	152211991	JALQKUDDVMOWIA-SFHVURJKSA-N	309.413	3.841	0	50	DHAA	
Cc1ccc(NC(=O)c2ncsc2C(F)(F)F)c(F)c1	170614546	BUDFCJSRNPYTNT-UHFFFAOYSA-N	304.268	3.862	0	50	DHAA	
O=c1c(O)c(-c2ccc(OC(F)F)cc2)oc2ccccc12	170625841	XHJHYXRIRAEIDI-UHFFFAOYSA-N	304.248	3.767	0	50	DHAA	
O=C(O)[C@@H]1CCC[C@@H](C(=O)N2CCCCC[C@H]2c2ccco2)C1	245750711	TYZHYOUHHRNXQB-KFWWJZLASA-N	319.401	3.614	0	50	DHAA	
NC[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1C[C@H]1c1cccc2ccccc12	246522655	RKIUBSVVHJSBES-QLIIJSOBSA-N	322.452	3.577	0	50	DHAA	
Cc1ccc2c(C(=O)N3CCC[C@H](C)[C@H]3C(=O)O)csc2c1	331989465	MHWNBZZRCJLGBJ-NHYWBVRUSA-N	317.410	3.535	0	50	DHAA	
O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1	599343850	RHOJRVKWDNBHIV-UHFFFAOYSA-N	320.179	3.800	0	50	DHAA	
C[C@H](C(=O)N1CCC[C@H]1CC1CCCC1)[C@@H](N)c1ccccc1	655527853	CIBOYUMOROJWCF-ZYSHUDEJSA-N	314.473	3.894	0	50	DHAA	
CC(C)(Nc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccn1	897688768	ISYAEZMEKFTJHN-UHFFFAOYSA-N	323.318	3.930	0	50	DHAA	
Cc1csc(-c2noc([C@@H](O)C3CCCCCCC3)n2)n1	904007050	UHDNZFNWTQBKDL-LBPRGKRZSA-N	307.419	3.895	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)Cn1nc(C)cc1C	952865069	ONWZDYFPMCTFNN-UHFFFAOYSA-N	321.808	3.581	0	50	DHAA	
COc1cc([C@@H](C)NC2CC(c3cc(F)cc(F)c3)C2)ccn1	952963579	ZAUWRXIAUBTOHG-ACCOQDJYSA-N	318.367	3.965	0	50	DHAA	
CCc1nc(C)c(CN[C@H]2CC(C)(C)Oc3cc(C)ccc32)[nH]1	952983347	PCUVSJKNZNXQDY-HNNXBMFYSA-N	313.445	3.981	0	50	DHAA	
CCN1CCC[C@@H]1CN(Cc1cccnc1)Cc1ccsc1	1506397094	YQMDCEAKDKVBDL-GOSISDBHSA-N	315.486	3.630	0	50	DHAA	
Cc1cccc(OCCCN(C)C2CSCCSC2)c1	1506425802	RRKQKQATUPZRQQ-UHFFFAOYSA-N	311.516	3.544	0	50	DHAA	
O=C(c1ccc(F)c(O)c1)N1CCC[C@@H](c2ccccc2)CC1	1632259160	GYXPUGQMTGKUIV-OAHLLOKOSA-N	313.372	3.941	0	50	DHAA	
C[C@H](CCc1ccccn1)Nc1ccc2c(c1)NC(=O)CCC2	1875291871	OEKDRGFZRJFCLZ-CQSZACIVSA-N	309.413	3.790	0	50	DHAA	
Cc1ccc(C[C@H](OC(=O)c2ccn3cncc3c2)C2CC2)cc1	2325855024	FCOLMSUODZMLSH-IBGZPJMESA-N	320.392	3.821	0	50	DHAA	
C[C@@H](c1nc([C@@H]2C=CC=NC2=O)no1)c1cccc2ccccc12	2325855751	NMXHGEVDJFLLTR-WBMJQRKESA-N	317.348	3.625	0	50	DHAA	
CN(c1nccn2ccnc12)[C@@H]1CCC[C@@H]1Cc1ccccc1	2325865067	LQQXVONBVWLZSY-IAGOWNOFSA-N	306.413	3.577	0	50	DHAA	
CN(C)Cc1ccc(-c2ccc(F)c3cccnc23)c(CO)c1	2356140576	MORRAJZBZOLHAB-UHFFFAOYSA-N	310.372	3.595	0	50	DHAA	
C[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1	99024	DKJPTVSWOHYFRL-JTQLQIEISA-N	315.394	3.823	0	50	DHAA	
O=C(Oc1ccc(C(=O)c2ccccc2)cc1)c1cccnc1	248353	RJYAZEZWLZYQMC-UHFFFAOYSA-N	303.317	3.532	0	50	DHAA	
Cc1cccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1	306938	NWVSXFMZXIURTH-UHFFFAOYSA-N	304.777	3.840	0	50	DHAA	
O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccccc1	361700	RNPDZNZTNMSCCH-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
CCCSc1nnc2c(n1)O[C@](C)(CC)Nc1ccccc1-2	2500828	LRULYHKIYITHMQ-MRXNPFEDSA-N	316.430	3.971	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1	3908576	QHNCCOUVHOHRRU-UHFFFAOYSA-N	322.320	3.502	0	50	DHAA	
O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1CCCC2	4023718	IOCPRQIGPSMJAI-UHFFFAOYSA-N	306.818	3.594	0	50	DHAA	
CCOC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2	4901915	YPMIKOAZOLBDTB-UHFFFAOYSA-N	311.403	3.762	0	50	DHAA	
Cc1cc(NC[C@@H]2CCCO2)n2nc(C)c(-c3ccccc3)c2n1	5561996	XLAQQZNLQRXGHK-INIZCTEOSA-N	322.412	3.604	0	50	DHAA	
O=C(N[C@@H](Cc1ccccc1)c1ccccc1)c1ccncc1	19910115	QQFGZFWGIRIAHD-IBGZPJMESA-N	302.377	3.795	0	50	DHAA	
Cc1ccc(Nc2ccc(NC(=O)c3ccccc3)cc2)nn1	35597940	KPNQRMUPPSLZBY-UHFFFAOYSA-N	304.353	3.781	0	50	DHAA	
Cc1nc(Nc2ccc(Oc3ccccc3)cc2)[nH]c(=O)c1C	66324454	FINPQSNNVAIMBX-UHFFFAOYSA-N	307.353	3.923	0	50	DHAA	
FC(F)(F)c1ccc(-c2n[nH]c3c2CN(CC2CC2)CC3)cc1	67981652	BBRQXZMWSUUMBQ-UHFFFAOYSA-N	321.346	3.864	0	50	DHAA	
Cc1[nH]c2c(-c3cccc4ccccc34)cnn2c(=O)c1Cl	106600828	QERHNQMUDPHUCI-UHFFFAOYSA-N	309.756	3.805	0	50	DHAA	
CCn1ccc2ccc(CN3CCO[C@H](c4cccnc4)C3)cc21	215219900	LNROBEALQUYUAR-FQEVSTJZSA-N	321.424	3.630	0	50	DHAA	
COc1cccc([C@H]2CCN2C(=O)c2ccc3nc(C)oc3c2)c1	215370070	WICRQCZUUHLACO-QGZVFWFLSA-N	322.364	3.732	0	50	DHAA	
CCSc1nccnc1-c1noc(-c2ccccc2Cl)n1	225515600	DZTFGNWXSUNLTK-UHFFFAOYSA-N	318.789	3.959	0	50	DHAA	
CC(C)c1noc2ncc(C(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)cc12	229662393	IQUBSQGYBVEICN-SLEUVZQESA-N	315.417	3.901	0	50	DHAA	
CC1(C)[C@H](NC(=O)Nc2cccc(C(F)F)c2)[C@@H]2CCO[C@H]21	230201902	HWYZIGKQLZHRMI-YNEHKIRRSA-N	310.344	3.559	0	50	DHAA	
CCN1CCC(NC(=O)N2CCCC3(CCCCC3)CC2)CC1	242346863	ZJTVACMZWMCLCA-UHFFFAOYSA-N	321.509	3.617	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@@H]2c3ccccc3C[C@@H]2C)c(C)nc1C	362756432	NIJMOQKYJWRSET-WLRWDXFRSA-N	322.408	3.564	0	50	DHAA	
CN(C)C(=O)c1ccc(N2CCC[C@@H](c3ccccc3)CC2)nc1	363965636	SHNBHWHQQPTABI-QGZVFWFLSA-N	323.440	3.558	0	50	DHAA	
O=C(N[C@H]1CCCCC12CCCC2)c1cccc(-c2nc[nH]n2)c1	462980209	VPUHWWDSVYRRHW-INIZCTEOSA-N	324.428	3.705	0	50	DHAA	
C=CC(=O)Nc1cc(NC(=O)[C@H]2CC3CCC2CC3)ccc1F	490759242	QKZWLPDHPJYGKW-YIZWMMSDSA-N	316.376	3.715	0	50	DHAA	
Cc1nn(C)cc1NC(=O)Cc1ccc(C2CCCCC2)cc1	828535960	PSTRPIYLTXLFAO-UHFFFAOYSA-N	311.429	3.957	0	50	DHAA	
Cc1c2ccc(NC(=O)N3CCCC(F)(F)CC3)cc2nn1C	888100285	JAOBNECLDJTRLE-UHFFFAOYSA-N	322.359	3.535	0	50	DHAA	
CC1(C)CCCN1C(=O)COc1cccc(-c2ccccn2)c1	1875281122	QANPVUAPXGFODF-UHFFFAOYSA-N	310.397	3.528	0	50	DHAA	
CC(C)c1c(C(=O)N[C@@H]2C[C@@]2(C)C2(C)CC2)nc2n1CCCC2	1875357713	UAQVPZQVJXEBPM-BFUOFWGJSA-N	315.461	3.651	0	50	DHAA	
CCCC[C@@H](C)N(CCCC)C(=O)c1ccn2ccnc2n1	2325784789	JHORSGDXIQXDSL-CQSZACIVSA-N	302.422	3.550	0	50	DHAA	
Cc1cc(C2CCN(C(=O)Cc3c(C)cccc3C)CC2)on1	2325818064	XEBBGFRJQRCMHG-UHFFFAOYSA-N	312.413	3.549	0	50	DHAA	
Cc1ccc(C(=O)CSCC(=O)Nc2ccccc2)s1	114681	IRYLSZWWZPAPRL-UHFFFAOYSA-N	305.424	3.611	0	50	DHAA	
Cc1ccc(-n2ncc3c(N4CCC[C@H](C)C4)ncnc32)c(C)c1	529402	CLQVVBPDAXJGBV-AWEZNQCLSA-N	321.428	3.669	0	50	DHAA	in-vivo
O=C(NC1CCCCC1)c1cccc(COCC(F)(F)F)c1	999014	BSNMCBNRQQVMIR-UHFFFAOYSA-N	315.335	3.828	0	50	DHAA	
COc1ccc([C@H](O)[C@H](c2ccccc2)n2nc(C)cc2C)cc1	1511415	GWMQVDWQOSRPSF-PMACEKPBSA-N	322.408	3.832	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)NCc1ccccn1	2872766	ULTZSFCWEUVIAT-UHFFFAOYSA-N	306.365	3.564	0	50	DHAA	
Cc1occc1C(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1	4805901	DLDFMUMFOUMWED-UHFFFAOYSA-N	315.760	3.739	0	50	DHAA	
CC(=O)Oc1ccc2c(Cc3ccc(Cl)cc3)noc2c1	11854095	CTDNVFSYCJNYJY-UHFFFAOYSA-N	301.729	3.997	0	50	DHAA	
c1ccc(N[C@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1	11938309	GJXJVOSDBNDJTB-SFHVURJKSA-N	324.424	3.534	0	50	DHAA	
Fc1cccc(-c2cnnc(N[C@@H]3C[C@H]3c3ccccc3)n2)c1	12196844	KJVKOCQXZXNLFR-JKSUJKDBSA-N	306.344	3.646	0	50	DHAA	
Clc1cccc(Cn2ncc3[nH]c(-c4nccs4)nc32)c1	19228004	YGGLRROAAAKNHF-UHFFFAOYSA-N	315.789	3.585	0	50	DHAA	
O[C@@H]1c2ccc(Br)cc2OC[C@@H]1Cc1ccccc1	44124018	RXNUIXXNFDJYCP-LRDDRELGSA-N	319.198	3.734	0	50	DHAA	
COC[C@@H]1CCCN1C(=O)Nc1ccc(Cl)c(C)c1Cl	95527989	BJZIGBXDLZLIRF-JTQLQIEISA-N	317.216	3.945	0	50	DHAA	
CC[C@]1(O)c2ccccc2[C@H](c2ccccc2)[C@@]1(C)CN(C)C	96027194	HLOMJYSWLVTBHK-HBMCJLEFSA-N	309.453	3.998	0	50	DHAA	
Cc1ccc(NC(=O)N[C@H](C)Cc2cnccn2)cc1C(C)C	96133780	ABJMZIWYRSQMTN-CQSZACIVSA-N	312.417	3.661	0	50	DHAA	
CC(C)(C)n1nc(C2CC2)nc1[C@H](O)c1cccc(Cl)c1	96138539	JZLBTACJPRSJCX-CYBMUJFWSA-N	305.809	3.646	0	50	DHAA	
Cc1cccc(OC2CCN(Cc3n[nH]c(C)c3Cl)CC2)c1	97394319	HASJIAXWUKHWOH-UHFFFAOYSA-N	319.836	3.723	0	50	DHAA	
CC(=O)N(C)c1cccc(NC(=O)N[C@H](C)C2=CCCCC2)c1	97642139	NMCQCZNAIYIKSZ-CYBMUJFWSA-N	315.417	3.680	0	50	DHAA	
C[C@H](c1cccc(Cl)c1F)N1CCC(NC(=O)C2CC2)CC1	186665122	LOBOJKCMBSBYMQ-LLVKDONJSA-N	324.827	3.531	0	50	DHAA	
CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)CCC(F)(F)F	221242218	MRCJPSKBNWWRLC-UHFFFAOYSA-N	319.714	3.517	0	50	DHAA	
CC(C)c1nc(CN(C)[C@H](CN(C)C)c2ccccc2)co1	230532644	ZTZDASDCJYVYPF-QGZVFWFLSA-N	301.434	3.533	0	50	DHAA	
C[C@H](C(=O)Nc1ccccc1F)N1CC[C@@H]2CCCC[C@H]2C1	239377912	OECUEFNXBZEQOJ-ILXRZTDVSA-N	304.409	3.665	0	50	DHAA	
C[C@@H](C(=O)Nc1ccccc1)N1CCC[C@H]1c1cccs1	252444262	FHNLQMOTWOJGGY-ZFWWWQNUSA-N	300.427	3.912	0	50	DHAA	
CC(C)[C@H]1OCC[C@@H]1c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	252509732	YUMGVBOBJHJBND-FQUUOJAGSA-N	308.422	3.517	0	50	DHAA	
Fc1c(Br)cc(OC(F)F)cc1Br	263624711	SUUPSHUSFRSEOT-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CC(C)[C@H]1N(C(=O)c2cc3cccnc3s2)CC12CCC2	451952640	GYLUWVGDSMOYJL-CQSZACIVSA-N	300.427	3.947	0	50	DHAA	
CSCc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)o1	824920107	POYZDXJUIWDRTM-SNVBAGLBSA-N	303.383	3.718	0	50	DHAA	
Cc1cc2cc(NC(=O)c3ccc4c(c3)ncn4C)ccc2o1	825151528	XTBWFCNOJPUOPV-UHFFFAOYSA-N	305.337	3.880	0	50	DHAA	
CN(C)c1ccc(CN[C@H](CC(C)(C)C)c2cccnc2)cn1	952987036	IQRLZYSJPNHPHZ-QGZVFWFLSA-N	312.461	3.810	0	50	DHAA	
O=C1CCC[C@H](c2cccc(N[C@H]3COC4(CCCC4)C3)c2)N1	1875313012	VSXTZWURERQSJF-IAGOWNOFSA-N	314.429	3.541	0	50	DHAA	
Cc1nc(CC(=O)Nc2cccc(-c3ccncc3)c2)cs1	1875353386	QUSGQBBWZKAROM-UHFFFAOYSA-N	309.394	3.695	0	50	DHAA	
COc1ccc([C@H]2CCN(C(=O)N3CCCCCC3)C2)cc1F	1875357892	AYXWRWOHFUKTPH-HNNXBMFYSA-N	320.408	3.620	0	50	DHAA	
c1ccc(-c2csc(CN3CC[C@H](c4cnn[nH]4)C3)c2)cc1	2325775454	MMSALGCPMQRSLG-AWEZNQCLSA-N	310.426	3.523	0	50	DHAA	
Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)c(C)c1	264158	JTYRFVQBRYUFJP-UHFFFAOYSA-N	306.365	3.709	0	50	DHAA	
CCc1cc(=O)oc2cc(OCC(=O)c3ccccc3)ccc12	406885	BAIMXUOZUWQYBM-UHFFFAOYSA-N	308.333	3.617	0	50	DHAA	
CCOc1ccccc1NC(=O)Nc1ccc(OC)cc1OC	611717	SMBAKYRDFRZGTL-UHFFFAOYSA-N	316.357	3.747	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ccc2c(c1)OCO2)N1CCCC1	11774769	UGEOVOIIBXPHNC-QGZVFWFLSA-N	323.392	3.560	0	50	DHAA	
CSc1cccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)c1	12380883	YOBWPADCAZJIAL-NSHDSACASA-N	305.374	3.954	0	50	DHAA	
CCN(CC)C(=O)c1ccccc1NC(=O)CCc1ccccc1	16527159	TYDXIHGJUKJTNX-UHFFFAOYSA-N	324.424	3.740	0	50	DHAA	
CCc1ccc(CN2CCN(Cc3ccccc3F)CC2)cc1	19842319	ZUUHHZGQQLBUFC-UHFFFAOYSA-N	312.432	3.706	0	50	DHAA	
c1ccc(Cc2cn[nH]c2[C@@H]2CCCN(Cc3ccco3)C2)cc1	20512218	HGAHWGBYEUHTJM-QGZVFWFLSA-N	321.424	3.973	0	50	DHAA	
CC(C)N(Cc1ccccc1Cl)C(=O)c1ccc(CO)cc1	55133093	UGEJTQIFGKGUNI-UHFFFAOYSA-N	317.816	3.883	0	50	DHAA	
Cc1c(I)ccc(Br)c1F	63339585	MLIFKSSUZINVQO-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
C[C@@H](c1cccc(-c2nccn2CCc2ccccn2)c1)N(C)C	67447070	OADKLFFAUSWJGQ-INIZCTEOSA-N	320.440	3.810	0	50	DHAA	
CCc1nccn1Cc1nc(-c2ccc(OC)cc2F)oc1C	67740292	QDAKCVKTUMAJJI-UHFFFAOYSA-N	315.348	3.605	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(N(C)CC[C@@H]3CCCCO3)n2n1	72420061	QAPQSWYAEBAAPI-HNNXBMFYSA-N	316.449	3.557	0	50	DHAA	
O=C(c1ccc(CO)cc1)N1CCCC[C@H]1CCc1ccccc1	77375017	YPOOXVGCJWNROP-FQEVSTJZSA-N	323.436	3.806	0	50	DHAA	
Oc1cc(CN2CCC[C@H]2c2cccnc2)nc2c(F)cccc12	91494400	UIBRGBRMQJGZLW-KRWDZBQOSA-N	323.371	3.812	0	50	DHAA	
CC(C)Oc1cc(N2CCC(N3CCCCC3)CC2)ccc1N	95495922	BGOKSBYBLOVYNM-UHFFFAOYSA-N	317.477	3.511	0	50	DHAA	
c1cc2[nH]c3c(c2cc1-c1nc([C@H]2CCOC2)no1)CCCC3	96153478	HDOCEAHVGFWEDA-LBPRGKRZSA-N	309.369	3.601	0	50	DHAA	
Cc1ccc(-n2nc(NC(=O)N[C@@H]3CC=CCC3)cc2C)cc1	180093708	ASYQQCJHXGHIRV-OAHLLOKOSA-N	310.401	3.719	0	50	DHAA	
COc1cccc(CN[C@@H](C)c2cccc(NC(C)=O)c2)c1F	185765449	GDYAYOHTKCXECP-LBPRGKRZSA-N	316.376	3.644	0	50	DHAA	
CSc1nc(C(=O)N2CCC[C@H](c3ccccc3)C2)cs1	215514428	SNJBPZLSEXAZCA-ZDUSSCGKSA-N	318.467	3.885	0	50	DHAA	
CCO[C@@H]1C[C@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2	225390532	XKHQCMYMGOHEAS-CABCVRRESA-N	315.369	3.641	0	50	DHAA	
COc1ccc(CN(C)Cc2csc(C)n2)c2cccnc12	252489264	JNFUKLOTCHKHKE-UHFFFAOYSA-N	313.426	3.640	0	50	DHAA	
CCCN(CCCN(C)C)C(=O)c1cc2cc(Cl)ccc2[nH]1	252497699	QNKDUGYFZLQTRD-UHFFFAOYSA-N	321.852	3.625	0	50	DHAA	
S=c1sc(SCc2cnns2)nn1-c1ccccc1	253426019	LNVJQJJIAXBMPZ-UHFFFAOYSA-N	324.481	3.807	0	50	DHAA	
FC(F)(F)[C@H]1CCC[C@H](c2nc(Cc3cccnc3)no2)C1	273675307	GJUUGLGPKKJQBV-RYUDHWBXSA-N	311.307	3.892	0	50	DHAA	
Cc1nccc(NC(=O)N2CCC[C@H]2c2cccc(C)c2C)n1	331895468	JOLLWJNLVRQWKF-INIZCTEOSA-N	310.401	3.771	0	50	DHAA	
Cc1ccc([C@]2(C(=O)NCc3cc(C4CC4)n[nH]3)CC2(C)C)cc1	426434517	RCIYGQREKDTXNM-FQEVSTJZSA-N	323.440	3.580	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)c2c(F)cccc2F)C2CC2)c1	534590802	RLBMRDYBGQMNSA-MRXNPFEDSA-N	302.324	3.549	0	50	DHAA	
C[C@H](COc1ccccc1)N1N=C(c2cccs2)CCC1=O	634629441	USUDPUPVEXXGJC-CYBMUJFWSA-N	314.410	3.542	0	50	DHAA	
CCCN1C(=O)c2ccccc2N[C@@H]1c1cc(F)cc(OC)c1	639403635	BSELGYHSNDYGLU-KRWDZBQOSA-N	314.360	3.811	0	50	DHAA	
CCc1ccc(NC(=O)N2C[C@@H](C)C(=O)[C@H](C)C2)cc1CC	666555342	DYAFSUBAUIOQJN-CHWSQXEVSA-N	302.418	3.500	0	50	DHAA	
CC(C)Nc1ncccc1C(=O)Nc1nn(C(C)C)cc1Cl	924773270	NQISEKSEDRYNCP-UHFFFAOYSA-N	321.812	3.585	0	50	DHAA	
CCc1noc(NC(=O)c2ccc(N3CCCCC3)cc2)c1C	1506395917	DDRYEALGCOWMNM-UHFFFAOYSA-N	313.401	3.788	0	50	DHAA	
Oc1cccc(C2CCN([C@@H]3CCN(c4ccccc4)C3)CC2)c1	1506415712	BWBNTCWYTZLUEZ-HXUWFJFHSA-N	322.452	3.851	0	50	DHAA	
CNc1ccnc(NCC[C@H](c2ccccc2)c2ccco2)n1	1529119198	CUZLHGDVUIXEDL-OAHLLOKOSA-N	308.385	3.745	0	50	DHAA	
CC[C@@H](c1ccccc1)c1nn2c(CSC)nnc2s1	1776111083	VORGGRRZMAKYAX-NSHDSACASA-N	304.444	3.591	0	50	DHAA	
Cc1ccc(CN2[C@H]3CC[C@@H]2[C@@](CO)(Cc2ccccc2)C3)o1	1857680054	FYCPABHRKNYZPG-SXLOBPIMSA-N	311.425	3.546	0	50	DHAA	
CC(C)(C)c1ccc(CCNC(=O)c2cc[nH]c3nccc2-3)cc1	1875341335	PFDKEDPRHYFSCP-UHFFFAOYSA-N	321.424	3.785	0	50	DHAA	
CCn1c(=O)n(C[C@@H]2CC[C@@H]3[C@@H](C2)C3(F)F)c2ccccc21	2325785208	KFDHKDVGMZTGCX-JHJVBQTASA-N	306.356	3.504	0	50	DHAA	
Brc1ccc(OCCn2cnc3ccccc32)cc1	305435	UMYCUXBSIAJNGZ-UHFFFAOYSA-N	317.186	3.878	0	50	DHAA	
C[C@H](NS(=O)(=O)c1ccccc1)c1cccc2ccccc12	405619	FYYCWPDVKTYDAZ-AWEZNQCLSA-N	311.406	3.879	0	50	DHAA	
CC1(C)C[C@](C)(c2ccccc2)c2cccc3c2N1C(=O)C3=O	1826606	DHDFJDUZCZOELC-HXUWFJFHSA-N	305.377	3.704	0	50	DHAA	biogenic
COc1ccc2cc(C(=O)Nc3cccc(C)c3C)c(=O)oc2c1	4856024	HZPYVSNYDFRFRS-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
O=C(NC1CCCC1)[C@H](Sc1ccccn1)c1ccccc1	9096360	PTUNAPGJWNUUPF-QGZVFWFLSA-N	312.438	3.974	0	50	DHAA	
O=C(O)c1ccc(-c2ccc(CNCc3ccccc3)o2)cc1	10434521	VIGXINMNRGWLMR-UHFFFAOYSA-N	307.349	3.935	0	50	DHAA	
Cc1cc2c(c(-c3ccccn3)c1)O[C@@H](CNC(=O)C(C)(C)C)C2	11966537	UOARVDIQGYIYPW-OAHLLOKOSA-N	324.424	3.523	0	50	DHAA	
CCOC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1	13130616	LQUHLWOIFJBMDX-FPIZNTTDSA-N	321.376	3.577	0	50	DHAA	
O=C1[C@@H]2C[C@@H](CN2CC2CCCCC2)N1c1ccccc1Cl	14882498	VJGVDWVUQUXZLT-YOEHRIQHSA-N	318.848	3.710	0	50	DHAA	
Cc1oc(-c2ccccc2Cl)nc1CN(C)C1CCOCC1	15072703	HGBUBNAPEKACBA-UHFFFAOYSA-N	320.820	3.914	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1C	16624842	XWNGYVSSWHWCCQ-UHFFFAOYSA-N	316.788	3.788	0	50	DHAA	
CCc1ncn(Cc2nc(-c3ccccc3Cl)oc2C)n1	67714431	OBHMLFHNUZOHHK-UHFFFAOYSA-N	302.765	3.506	0	50	DHAA	
Cc1[nH]c2ccccc2c1CC(=O)N(C)[C@H](C)c1ccncc1	67770707	MCWLOBUSRVGPDB-CQSZACIVSA-N	307.397	3.633	0	50	DHAA	
CN(Cc1sc2ccccc2c1Cl)C(=O)[C@H]1CCCO1	67819939	RXPJWUYRPBPSOR-LLVKDONJSA-N	309.818	3.692	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2ccccn2)CC1	77454473	ZXNFTYDJOQPAPS-UHFFFAOYSA-N	312.438	3.787	0	50	DHAA	
C[C@H](Oc1cccnc1NCc1cncnc1)c1ccccc1	162408773	ZQWQZKBSQOAOCI-AWEZNQCLSA-N	306.369	3.624	0	50	DHAA	
Cc1cc(C)c(CSc2nnc3cc(C)nc(C)n23)c(C)c1	170594519	DESUQKXKQBIQTO-UHFFFAOYSA-N	312.442	3.959	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)c1O	170613782	OPCSJEZHYLCHAE-UHFFFAOYSA-N	308.337	3.972	0	50	DHAA	
CCO[C@@H]1C[C@H](NC(=O)c2ccc3cc[nH]c3c2)C12CCCC2	174576544	UIIRSTJGXCABMX-DLBZAZTESA-N	312.413	3.636	0	50	DHAA	
CCc1cccc(C)c1NCc1cc(-c2cnn(C)c2C)no1	185065994	GMQRMBOBJNCYPC-UHFFFAOYSA-N	310.401	3.866	0	50	DHAA	
Cc1nc(N2CCCC2)ccc1NC(=O)N1CCCC[C@H](C)C1	187619569	POHCYTBFQFVMKN-AWEZNQCLSA-N	316.449	3.644	0	50	DHAA	
CC(C)c1noc([C@H](C)NC(=O)CCCCc2ccccc2)n1	220146677	VDMZZPXIFSYJQL-AWEZNQCLSA-N	315.417	3.783	0	50	DHAA	
CC[C@@H](NC(=O)c1cccc(OC(F)F)c1)c1cc(C)ccn1	222974659	YGALRHGNFYSATG-CQSZACIVSA-N	320.339	3.873	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccc2ccccc2c1	238852427	FXUMVFKWQOPVTE-NXHRZFHOSA-N	323.392	3.698	0	50	DHAA	in-vitro
Cc1ccc(CC(=O)NC[C@H](Cc2ccccc2)C(C)C)cn1	252485209	GPCKQJNJKHCOBY-IBGZPJMESA-N	310.441	3.564	0	50	DHAA	
Cc1ccc(CN[C@H]2CC[C@H](NC(=O)OC(C)(C)C)CC2)cc1	255190277	WDFCCTDHLGCQLU-QAQDUYKDSA-N	318.461	3.921	0	50	DHAA	
O=C(c1cc2ccccc2s1)N1CCC([C@H]2CCCN2)CC1	261971629	QBEXCIMXVHTGMV-OAHLLOKOSA-N	314.454	3.506	0	50	DHAA	
Cc1nccn1[C@H](C)CC(=O)N(Cc1ccsc1)CC(C)C	299757496	IARMLIZYNMTMEG-CQSZACIVSA-N	319.474	3.889	0	50	DHAA	
Cc1ccc2nc(-c3ccc(F)cc3)c(CN[C@@H](C)CO)cc2c1	299793429	GOBSUDILFXIAQX-AWEZNQCLSA-N	324.399	3.820	0	50	DHAA	
O=C(N[C@@H](c1ccccc1)C1(CO)CCC1)c1[nH]ccc1C1CC1	616873207	MADOCUWMMYGYTM-SFHVURJKSA-N	324.424	3.526	0	50	DHAA	
CO[C@@H]1CCC[C@@H](CC(=O)N[C@H](c2nc(C)cs2)C2CC2)C1	684449783	UKWWRZTWXIWLEM-XPKDYRNWSA-N	322.474	3.614	0	50	DHAA	
Cc1nc(C(=O)Nc2ccccn2)c(-c2ccc(F)cc2)s1	888103868	GLUFLCGREQDVEX-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
Cc1ccc(NC(C)(C)C(=O)NCc2nc(C)c(C)s2)cc1	952964150	MSXWXBJEVSXAMV-UHFFFAOYSA-N	317.458	3.575	0	50	DHAA	
Cc1cccc(NC(=O)CCNc2nnc(C)c3ccccc23)c1	1529187160	OTDJEFYQYYBFAD-UHFFFAOYSA-N	320.396	3.687	0	50	DHAA	
c1ccc2c(CNCc3cc4c(s3)CCSC4)n[nH]c2c1	2325725600	YRXMPDQLUDCVNU-UHFFFAOYSA-N	315.467	3.704	0	50	DHAA	
CC[C@H](CNCc1cc(O)c(OC)cc1C)CC(F)(F)F	2325773931	AUWNIWTXCQIHQQ-NSHDSACASA-N	305.340	3.777	0	50	DHAA	
Cc1cn(C)c(CN2CC=C(c3cncc4ccccc34)CC2)n1	2325778390	WXARVORKPRJFCB-UHFFFAOYSA-N	318.424	3.566	0	50	DHAA	
CCOc1ccc(CCNC(=O)c2cccs2)cc1OCC	140032	PWAJDMSZGVJSQE-UHFFFAOYSA-N	319.426	3.518	0	50	DHAA	
CC(C)C(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl	241436	AQVWFACCXYTVLJ-NSHDSACASA-N	310.608	3.534	0	50	DHAA	
COc1ccccc1NS(=O)(=O)c1ccc(C(C)C)cc1	246441	BLXBVIFEGDKVLQ-UHFFFAOYSA-N	305.399	3.619	0	50	DHAA	
COc1cc2ccccc2cc1C(=O)Nc1nc(C)cc(C)n1	310573	NHOQIGPVXRFSTC-UHFFFAOYSA-N	307.353	3.508	0	50	DHAA	
Cc1cc(=O)oc2c(C)c(OCC(=O)c3ccccc3)ccc12	449389	HPQGJTSZLNCWQC-UHFFFAOYSA-N	308.333	3.672	0	50	DHAA	
COc1cccc([C@@H]2CC(=O)Nc3c2ccc(C)c3C)c1OC	1061499	DPVLJLLQVNUPGF-OAHLLOKOSA-N	311.381	3.795	0	50	DHAA	
CCc1cc(C)cc(OCCOc2ccc(C=O)cc2OC)c1	2866695	VOAMNKJIKXZNEF-UHFFFAOYSA-N	314.381	3.836	0	50	DHAA	
CC(C)NC(=O)c1ccccc1NC(=O)CCCc1ccccc1	2873034	AVZZZNLEORSPRS-UHFFFAOYSA-N	324.424	3.786	0	50	DHAA	
CCN(CC)c1ccc(C[C@H]2C(=O)c3ccccc3[C@@H]2O)cc1	5139461	OXKFXFCTILDPGA-MOPGFXCFSA-N	309.409	3.621	0	50	DHAA	
CCC[C@@H](C)C(=O)Nc1ccccc1C(=O)Nc1nccs1	8907492	NCEYLVBKHPHKQP-LLVKDONJSA-N	317.414	3.770	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)Cc2ccc(Cl)cc2)c1	12383778	KDMYBQYWKNPHEB-GFCCVEGCSA-N	303.789	3.769	0	50	DHAA	
Fc1cccc(F)c1CC[C@H]1CCCN(Cc2ncc[nH]2)C1	42475835	BEBYWXMYCJHVEB-CYBMUJFWSA-N	305.372	3.533	0	50	DHAA	
c1ccc(OCCCN2CCC(Oc3ccccc3)CC2)cc1	64793556	RAKITPHHFXVIAI-UHFFFAOYSA-N	311.425	3.999	0	50	DHAA	
Cc1cc(CN2CCC[C@]3(C=Cc4ccccc4O3)CC2)[nH]n1	65383339	GVEMHNYSNQLCIL-IBGZPJMESA-N	309.413	3.549	0	50	DHAA	
CC(C)c1csc(-c2nccn2Cc2cn3ccccc3n2)n1	67472728	LHZSXOHKRFWIQD-UHFFFAOYSA-N	323.425	3.826	0	50	DHAA	
CCOc1cc(CN2CCCC2)ccc1Oc1ccc(C)nn1	67643604	DNHDEKIUKXPVMK-UHFFFAOYSA-N	313.401	3.572	0	50	DHAA	
c1ccc(CCc2noc(-c3ccc(-c4ccc[nH]4)nc3)n2)cc1	72169559	VFIVDBWKTVHFFA-UHFFFAOYSA-N	316.364	3.912	0	50	DHAA	
COCc1cc(-c2ccc([C@@H](C)N3CCCCC3)cc2)ncn1	97730177	JXHQCYWOCXVXRD-OAHLLOKOSA-N	311.429	3.837	0	50	DHAA	
CCc1cc(Cl)ccc1NC(=O)N1CCCCC[C@@H]1CO	97819717	CJPFUXUMVJWUMO-CQSZACIVSA-N	310.825	3.671	0	50	DHAA	
CCOc1ccc([C@H]2CCCN2C(=O)c2cncc(F)c2)cc1	164692497	LVAHGKDYCBKHQI-QGZVFWFLSA-N	314.360	3.597	0	50	DHAA	
Cc1ccc([C@H](C)N(C)C(=O)NC2Cc3ccccc3C2)cc1	186696592	HIENCBRTGCKJMJ-HNNXBMFYSA-N	308.425	3.865	0	50	DHAA	
CCc1cc(CN(C)Cc2cc(CN3CCCC3)cs2)on1	215541408	IBRGBDPTYIXKOT-UHFFFAOYSA-N	319.474	3.526	0	50	DHAA	
CCCCOc1ccc(C(=O)N2CC[C@@H](c3ccccn3)C2)cc1	225600119	ZJVTVGZHVGDNMC-QGZVFWFLSA-N	324.424	3.890	0	50	DHAA	
CC[C@H](C(=O)N1CCC[C@H](C)CC1)N(C)Cc1ccccc1	225802360	FNQHQBXDKHTKCX-FUHWJXTLSA-N	302.462	3.546	0	50	DHAA	
CCc1cc(C)c(C(=O)Nc2ccc(-n3cccn3)cc2C)o1	252493933	NGRFNZREMRUUKX-UHFFFAOYSA-N	309.369	3.897	0	50	DHAA	
CN(C(=O)c1cc(-c2ccco2)on1)C1CCC(F)(F)CC1	291733953	OCIITNRQPVWXOF-UHFFFAOYSA-N	310.300	3.585	0	50	DHAA	
C[C@@H](NC(=O)c1ccsc1CC(=O)O)c1ccccc1Cl	393351568	OWGFJDIBCBGNHK-SECBINFHSA-N	323.801	3.520	0	50	DHAA	
Cc1onc(C2CC2)c1C(=O)N[C@@H](C)c1ccc(F)cc1F	448583106	QTCNNIPCDZNMJO-QMMMGPOBSA-N	306.312	3.630	0	50	DHAA	
CC(C)[C@H](C(=O)N1CCC[C@@H]1[C@H]1CCC[C@H]1O)c1ccccc1	456110186	DTBGJRJFQXYLGT-MKXGPGLRSA-N	315.457	3.578	0	50	DHAA	
C[C@@H](NCc1c2c(nn1C)CCCC2)c1ccccc1Cl	461105378	ZRJONQWYFQDKEA-GFCCVEGCSA-N	303.837	3.803	0	50	DHAA	
O=S(=O)(CC1CCCCC1)c1ccc(Br)cc1	481497937	PKBNEUANYBYGTR-UHFFFAOYSA-N	317.248	3.803	0	50	DHAA	
Cc1c(CN(C)C(=O)c2ccnn2C(C)C)[nH]c2ccccc12	584901097	MZGXGLVFMFTXTA-UHFFFAOYSA-N	310.401	3.526	0	50	DHAA	
CC(C)C[C@@]1(C)CCCN1C(=O)c1n[nH]c2c1CCCCC2	622638344	WARKCECYCPSMIR-GOSISDBHSA-N	303.450	3.719	0	50	DHAA	
O=C(Nc1cccc(C2CC2)n1)N[C@H](c1ccncc1)C1CC1	931550433	AJCPZROADOGJTP-KRWDZBQOSA-N	308.385	3.627	0	50	DHAA	
COc1ccc2c(c1)[C@@H](C(=O)Nc1ccc(C3CC3)cn1)CC2	1334805820	KNDYYZJWRDQCTB-INIZCTEOSA-N	308.381	3.636	0	50	DHAA	
Clc1ccc(CC2(NC3CSCCSC3)CC2)cc1	1506398466	DHLRLLGULPQWPE-UHFFFAOYSA-N	313.919	3.853	0	50	DHAA	
CCN1CCCC[C@H]1CNc1cc(C)c2cc(F)ccc2n1	1529172946	LDNMDSDQHCQHHO-HNNXBMFYSA-N	301.409	3.969	0	50	DHAA	
O[C@@H]1CN(C2CCCCCC2)C[C@H]1Cc1ccc2ccccc2n1	1529196076	UIXFMRKKNQKTJJ-DYESRHJHSA-N	324.468	3.793	0	50	DHAA	
C[C@H](NCc1nc(-c2cccc(Cl)c2)cs1)[C@H](C)C(=O)O	1857530556	CYUSVWMNROTWEQ-UWVGGRQHSA-N	324.833	3.662	0	50	DHAA	
Cn1cc(-c2cccc(-c3cccc4c3CCC(=O)N4)c2)cn1	1875349359	UVQYSUUVDLQTLD-UHFFFAOYSA-N	303.365	3.639	0	50	DHAA	
CCC1(O)CCC(Nc2nccc(-c3ccccc3F)n2)CC1	1875358696	GGTYVDWQZXBQQN-UHFFFAOYSA-N	315.392	3.778	0	50	DHAA	
O=C1c2ccccc2N[C@H](c2cccc(O)c2)N1Cc1ccco1	70102	FTNSHURODFYFHH-SFHVURJKSA-N	320.348	3.752	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1OC	133315	XWJFHYYQXQVHIF-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
Cc1nc2ncccn2c1-c1csc(NCc2ccccc2)n1	307533	GFZKLQBEKHVXBW-UHFFFAOYSA-N	321.409	3.773	0	50	DHAA	
c1ccc(COc2cccc(CNCc3cccnc3)c2)cc1	359775	CYKGWGXHRWAIFO-UHFFFAOYSA-N	304.393	3.950	0	50	DHAA	
CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1	375256	IEOUKEFPHVLPLB-AWNIVKPZSA-N	322.408	3.735	0	50	DHAA	
COc1ccc2c(c1)C1=NN(C(C)=O)[C@H](c3ccccc3)[C@@H]1CC2	439540	BACDCFIUEPUECQ-YLJYHZDGSA-N	320.392	3.565	0	50	DHAA	
CCCSc1nnc(NC(=O)Nc2ccccc2F)s1	2342942	VDMQINWOPGSDDE-UHFFFAOYSA-N	312.395	3.823	0	50	DHAA	
Cc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CCC3	3885787	OFBVJULOIKCEKE-UHFFFAOYSA-N	314.435	3.907	0	50	DHAA	
COc1cc(C)ccc1OCCCOc1ccc(C(=O)O)cc1	4701980	YXBUFRPPNDFQNY-UHFFFAOYSA-N	316.353	3.550	0	50	DHAA	
O=C(NC1CCCCC1)c1ccc(NC(=O)c2ccco2)cc1	4820792	DXQMODJNAAQTQB-UHFFFAOYSA-N	312.369	3.594	0	50	DHAA	
CCN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)CC1	6938266	QBVQZESMPLODGS-UHFFFAOYSA-N	316.232	3.599	0	50	DHAA	
Cc1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1C	8830277	UJTDOPHAENSSSF-UHFFFAOYSA-N	314.410	3.519	0	50	DHAA	
Cc1nc(NC(=O)c2ccc(Br)s2)sc1C	10590486	NWZHWRSVFPSGLG-UHFFFAOYSA-N	317.233	3.836	0	50	DHAA	
COc1ccc(C[C@@H](C)NCc2ccccc2F)cc1OC	12383606	PRPJCZIPKBGMGL-CYBMUJFWSA-N	303.377	3.564	0	50	DHAA	
CC[C@@H](C)N1C(=O)c2ccccc2[C@H](C(=O)O)C12CCCCC2	62715965	DDBQDAAACTYCSA-CZUORRHYSA-N	315.413	3.812	0	50	DHAA	
CN(C)N1C(=O)[C@H](c2ccc(Cl)cc2)c2ccc(Cl)cc21	71767476	JBTVMRUXIHFCDY-OAHLLOKOSA-N	321.207	3.949	0	50	DHAA	
Fc1ccc(-c2ccc(Cn3ccnc3[C@@H]3CCOC3)o2)cc1	77287650	ZFWLERFQIKLKMM-CQSZACIVSA-N	312.344	3.834	0	50	DHAA	
C[C@@H]1CCCN1C(=O)Nc1ccccc1OCc1ccco1	95507532	YNRGZBCGTYWKHS-CYBMUJFWSA-N	300.358	3.875	0	50	DHAA	
C[C@H](N)C1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc3ccccc3c2)CC1	178843104	DMPHRKFOMGINLX-VHKYSDTDSA-N	322.452	3.529	0	50	DHAA	
COc1cc(CNc2nnc(CC3CCCC3)o2)ccc1C	195005878	CSASJGJARZXYPZ-UHFFFAOYSA-N	301.390	3.731	0	50	DHAA	
Cn1nc(-c2ccccc2)cc1C(=O)N1CC[C@@H]1c1cccs1	215884226	WAJBXUQLVQOBMU-OAHLLOKOSA-N	323.421	3.736	0	50	DHAA	
CCC(=O)N1c2ccc(F)cc2[C@@H]2OCC[C@H]2[C@H]1c1ccco1	239173594	OFOXTMOYXZXIJT-UYHISHBKSA-N	315.344	3.994	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CC1CC1)C[C@@H](C)C2	253416744	YBTSCKHGOWHRQN-QWHCGFSZSA-N	317.429	3.586	0	50	DHAA	
Cc1cc(Br)oc1C(=O)N(CC(C)C)C1CC1	298743904	MPCZIZLMKYMWMO-UHFFFAOYSA-N	300.196	3.611	0	50	DHAA	
CC1(c2ccccc2)CCC(NC[C@H](CO)c2cccnc2)CC1	348230545	RHSUFVZIAKNUBJ-KMFTYDHNSA-N	324.468	3.648	0	50	DHAA	
Cc1ccncc1CN(C)C(=O)Cc1c(Cl)cccc1Cl	357849040	LDVKQBKFQWJZOC-UHFFFAOYSA-N	323.223	3.898	0	50	DHAA	
CC[C@@H](NC1CCN(c2ccccc2F)CC1)c1ncc(C)[nH]1	584889361	JKLDNYWGACNIIU-MRXNPFEDSA-N	316.424	3.567	0	50	DHAA	
COc1cccc(OCc2nc([C@@H]3CC34CCCCC4)n[nH]2)c1	824785222	FJAITNRJPCUBAH-HNNXBMFYSA-N	313.401	3.830	0	50	DHAA	
CCc1ccc(-c2noc([C@@H](C)OCc3ccncc3)n2)cc1	864090942	GQWIAIMDZQUFKY-CYBMUJFWSA-N	309.369	3.972	0	50	DHAA	
CC(C)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1	888098433	KYKCZSOIWUOLMY-UHFFFAOYSA-N	322.412	3.873	0	50	DHAA	
Cc1cccc(C(=O)NCCc2coc(-c3ccccc3)n2)c1F	1252963346	QFPXNJJXRAOVDV-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
CC[C@H](Oc1ccccc1C)c1nnc(Cc2cccnc2)o1	1324191377	ABQSDYBFPVLUHE-HNNXBMFYSA-N	309.369	3.894	0	50	DHAA	
CN(Cc1cc(O)ccc1Cl)CC(F)(F)C(F)(F)F	1473348058	UWYVHKHKFVEMEN-UHFFFAOYSA-N	303.658	3.675	0	50	DHAA	
NC(=O)c1cccc(-c2ccc([C@H](N)c3ccccc3)cc2)c1	1615546430	OEMQUDVNDZULQM-LJQANCHMSA-N	302.377	3.501	0	50	DHAA	
CC[C@@H](Nc1cc(C(=O)N2CCCC2)ccn1)c1ccc(C)cn1	1704343166	UHXVIIOVOWVLTR-MRXNPFEDSA-N	324.428	3.584	0	50	DHAA	
CCCC=CCCN1CCC(C(=O)Nc2ccc(C)cn2)CC1	1857532609	NFEFYPQTTYONSW-UHFFFAOYSA-N	315.461	3.787	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)c2cnc(F)cc2C)s1	2325885081	BEMAKIHMRDUDCU-ZDUSSCGKSA-N	304.390	3.876	0	50	DHAA	
COc1ccc(C(=O)c2nc3ccccc3n2C(C)C)cc1OC	34812	FAPQCPKHLVRFCK-UHFFFAOYSA-N	324.380	3.865	0	50	DHAA	
COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1	370181	OUVSSTCOCDUEKK-UHFFFAOYSA-N	320.845	3.878	0	50	DHAA	
COC(=O)c1ccc(NC(=O)CCSc2ccccc2)cc1	611976	HKXQQDMHADKKOZ-UHFFFAOYSA-N	315.394	3.594	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2ccc(Br)cc2)no1	2465730	QDQOLKXVSCFWKW-UHFFFAOYSA-N	309.163	3.813	0	50	DHAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCc1ccccc1Cl)CC2=O	4185876	AUHVLWTWBCLNGO-MSOLQXFVSA-N	319.832	3.742	0	50	DHAA	
O=c1cc(-c2ccccc2)nc(SCc2ccccc2F)[nH]1	6493996	IMKTYBPYNBZLAJ-UHFFFAOYSA-N	312.369	3.868	0	50	DHAA	
COC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1C	6701611	PPNMIRDZAGLQCD-UHFFFAOYSA-N	309.321	3.780	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)cc1	12711432	KPTPADPADUNTIE-GOSISDBHSA-N	312.388	3.851	0	50	DHAA	
C[C@H](NC(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl	13329849	UZKNTQHUVLFRCT-GXSJLCMTSA-N	317.216	3.533	0	50	DHAA	
Cc1cc(CN2CCCC[C@H]2CCc2cccs2)n(C)n1	20206888	GTPBBPFYVXVLLW-HNNXBMFYSA-N	303.475	3.777	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC([C@H](O)c2ccc(F)cc2)CC1	39086367	UPXBKNVHTILOPR-OAHLLOKOSA-N	309.381	3.506	0	50	DHAA	
CCc1nc(C)c(CN(C)CCCSc2ccccc2)[nH]1	55042678	ZJQSPSMHUHHGRL-UHFFFAOYSA-N	303.475	3.895	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)Cc2c[nH]c3ccccc23)c1	55253630	OOMOAZWULHAAKW-OAHLLOKOSA-N	321.424	3.503	0	50	DHAA	
Cc1ccc(-c2c(-c3ccccc3)ncn2[C@H](C)C(N)=O)c(F)c1	65384288	KCRJINNZDLEWGU-CYBMUJFWSA-N	323.371	3.711	0	50	DHAA	
COC(C)(C)C[C@@H](C)NCCc1nc2ccc(C)c(C)c2[nH]1	67643262	WKYFJGVTKJKKAU-CYBMUJFWSA-N	303.450	3.515	0	50	DHAA	
O=C(O)Cc1cccc(-n2ccnc2-c2ccc(Cl)s2)c1	77486836	BKJZAWMRXBJONA-UHFFFAOYSA-N	318.785	3.881	0	50	DHAA	
CN(CCC1(O)CCCC1)C(=O)Nc1ccc(Cl)c(F)c1	96138412	RNAJDMIETYXHMS-UHFFFAOYSA-N	314.788	3.638	0	50	DHAA	
Cc1nc([C@H](C)N2CCN(C)CC2)oc1-c1ccc(Cl)cc1	155494175	JPOTTXXPUJPLIN-ZDUSSCGKSA-N	319.836	3.612	0	50	DHAA	
Cc1cc(N[C@H]2c3ccccc3CCC[C@H]2C)n2ncnc2n1	170596135	GPBPZMLLCGZLOK-SJKOYZFVSA-N	307.401	3.558	0	50	DHAA	
COc1ccc(SCC2CN(C(=O)OC(C)(C)C)C2)cc1	170601457	LPZRHVLWYHRHPH-UHFFFAOYSA-N	309.431	3.654	0	50	DHAA	
C[C@@H](C(=O)N(CCN)Cc1ccccc1)c1cc2ccccc2o1	184178107	OBFLCQZDGMPXTF-OAHLLOKOSA-N	322.408	3.524	0	50	DHAA	
CC(C)Cc1nsc(N[C@@H](CCCO)c2ccccc2)n1	185467221	RULCULHGUBEQPE-AWEZNQCLSA-N	305.447	3.662	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)NCc1cccnc1)CC2	189370026	FDXOSBVBRPUNFV-GOSISDBHSA-N	309.413	3.692	0	50	DHAA	
C[C@@H](NC(=O)C1C[C@@H]2CC[C@H](C1)C2=O)[C@H](C)C1CCCCC1	239807455	CSCBDSZYSCKVBD-GJPPYFGTSA-N	305.462	3.713	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N[C@@H]1CCCc2occc21	241383431	MVIHQGNFKVUWSX-CYBMUJFWSA-N	302.374	3.582	0	50	DHAA	
CC/C(C)=C/CCN1C[C@@H]2CC[C@H](C1)CN2Cc1ccccn1	248291371	TVRXTQSGNAJQPA-NOKIWNIPSA-N	313.489	3.724	0	50	DHAA	
CC(C)Cc1ccccc1C(=O)Nc1ccc(NC(N)=O)cc1	252490710	KZLKWGRQABFJTE-UHFFFAOYSA-N	311.385	3.628	0	50	DHAA	
Cc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cc1C(=O)O	261494979	ZHFRDQAZPOOPLB-UHFFFAOYSA-N	316.666	3.822	0	50	DHAA	
Cn1cccc1[C@H]1CCCCN1C(=O)CCCc1nccs1	283462950	OPVIQXOEMSEBDH-OAHLLOKOSA-N	317.458	3.558	0	50	DHAA	
CCOC1CC2(CCN(C[C@@H](C)c3ccc(OC)cc3)C2)C1	289889106	WJYXFHCZHGHIFS-VNCLNFNDSA-N	303.446	3.690	0	50	DHAA	
C[C@H]1[C@H](c2ccccc2)C[C@@H](C)N1C(=O)NCc1cccnc1	297283659	CFXOQVQIJBYGQG-RVKKMQEKSA-N	309.413	3.558	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)CCc2ccccc2C)C2CC2)c1	534634360	YRBHUUUZJNWFBJ-FQEVSTJZSA-N	308.425	3.899	0	50	DHAA	
C[C@H](Nc1cncc(Cl)n1)c1nc2ccc(Cl)cc2[nH]1	732569173	YKZDZUFWZCMMOL-ZETCQYMHSA-N	308.172	3.833	0	50	DHAA	
CN(c1nnc(CSc2ccncc2)o1)C1CCCCCC1	1772711589	VSHNUZGCTGAVOJ-UHFFFAOYSA-N	318.446	3.916	0	50	DHAA	
CCSCc1nnc2sc(Cc3ccc(C)c(C)c3)nn12	1775972147	IWKHMOFGXGVZMJ-UHFFFAOYSA-N	318.471	3.647	0	50	DHAA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N[C@H]1CCCC2(C1)N=N2	1875370063	AHMYZXFWGONMCS-HIFRSBDPSA-N	323.396	3.828	0	50	DHAA	
Clc1ccc2c(N3CC[C@H](c4cccnc4)C3)nncc2c1	2325855198	MBLSFLVVANWYLK-ZDUSSCGKSA-N	310.788	3.672	0	50	DHAA	
c1ccc(N2CC[C@@H](NCc3cc4ccccc4cn3)C2)cc1	2325857691	LZDXXXOWYDBWLS-GOSISDBHSA-N	303.409	3.603	0	50	DHAA	
COc1ccc2ccccc2c1N=c1[nH]nc([C@@H](C)OC)s1	2356139208	OBVPFJSWOWDVAN-SNVBAGLBSA-N	315.398	3.573	0	50	DHAA	
O=C(CCCCc1cccnc1)N1CCCc2ccccc2C1	2356152756	ZPPLLNGXKJIQGJ-UHFFFAOYSA-N	308.425	3.769	0	50	DHAA	
Cc1cc(=O)oc2cc(OC(=O)CCc3ccccc3)ccc12	149061	XFVVFCBGLQPXOK-UHFFFAOYSA-N	308.333	3.640	0	50	DHAA	
COc1cc(NC(C)=O)ccc1NC(=O)c1cc2ccccc2o1	373706	KTUJSCRLNIPPTM-UHFFFAOYSA-N	324.336	3.652	0	50	DHAA	
c1cncc(-c2nc(NCc3ccco3)c3ccccc3n2)c1	458910	FLMJXLRVNSVIRS-UHFFFAOYSA-N	302.337	3.897	0	50	DHAA	
O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccco1	556120	XJSMPILAFHBRIX-UHFFFAOYSA-N	315.181	3.713	0	50	DHAA	
CCN(CC)c1ccc(C[C@H]2C(=O)c3ccccc3[C@H]2O)cc1	5139459	OXKFXFCTILDPGA-RTBURBONSA-N	309.409	3.621	0	50	DHAA	
Cc1ccc(-c2nc(CSc3nnc(N)s3)cs2)cc1	5636696	JNPKDQLEYJYCFI-UHFFFAOYSA-N	320.468	3.845	0	50	DHAA	
O=C(Nc1cccc(F)c1)C1CCN(Cc2ccccc2)CC1	9062797	XKBQGBQSBJORKK-UHFFFAOYSA-N	312.388	3.676	0	50	DHAA	
CCCOc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1	12138499	FQPIGTQNJKJFDN-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCCN1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1	13326121	ATVACTMIMBRPDL-UHFFFAOYSA-N	315.244	3.598	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](C)CNC[C@@H]2CCCO2)c1	16192821	IJNRPSLQUTZEGT-IRXDYDNUSA-N	305.462	3.902	0	50	DHAA	
CC(C)Cc1cn[nH]c1[C@@H]1CCCN(Cc2cccc(O)c2)C1	20999777	ICHSOHKGKIDTTB-MRXNPFEDSA-N	313.445	3.693	0	50	DHAA	
CC[C@H](C)[C@@H](CO)N[C@H](C)Cc1cccc(C(F)(F)F)c1	32533087	HFSNSIKAKDAPHH-YWPYICTPSA-N	303.368	3.633	0	50	DHAA	
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)O)C12CCCCC2	41128009	YDGATRMZEMWJAW-MRXNPFEDSA-N	315.413	3.670	0	50	DHAA	
CCc1cc2c(=O)n([C@@H](C)Cc3cccc(C)n3)cnc2s1	43040537	FFVZVOPMHHBVAF-LBPRGKRZSA-N	313.426	3.528	0	50	DHAA	
CC[C@H](c1ccncc1)n1ccnc1-c1ccc(OC)cc1OC	71750829	WOSIZTJBBAFQBI-QGZVFWFLSA-N	323.396	3.962	0	50	DHAA	
Cc1cccc2c(CN3CCC[C@@]4(C3)CN(C)C(=O)O4)cccc12	72475735	RBDFUHKWHVPZBQ-FQEVSTJZSA-N	324.424	3.565	0	50	DHAA	
Clc1ccc(CCNc2nccc(-c3ccccn3)n2)cc1	96161647	SSTQHRVPOBGJSA-UHFFFAOYSA-N	310.788	3.847	0	50	DHAA	
CCc1cc(C)c(C(=O)N[C@@H](C)c2nc(C3CCCC3)no2)o1	128902974	YAFNEOOHLSVMPK-NSHDSACASA-N	317.389	3.682	0	50	DHAA	
CSc1ccc(C)c(C(=O)O[C@H](c2ncccn2)C2CC2)c1	170609293	CWHKTZORRIRYKJ-HNNXBMFYSA-N	314.410	3.815	0	50	DHAA	
Cc1cccc(O)c1NC(=O)Cc1cccc(Br)c1	183040277	QHSARNSXMDEZGY-UHFFFAOYSA-N	320.186	3.644	0	50	DHAA	
CCCc1ccc(CN2CCC(O)(c3ccc(F)cc3)CC2)o1	215697404	XMTVZMZRYMPAFG-UHFFFAOYSA-N	317.404	3.855	0	50	DHAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccc(C(F)(F)F)nc1	247754690	WKZGTDVVKXVOSS-PEBLQZBPSA-N	324.346	3.655	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2ccc3nccn3c2)C1	252499328	RYVMYBIOTJBDSY-INIZCTEOSA-N	319.408	3.663	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ocnc2C2CC2)c2cccc(Cl)c2O1	289538805	WOXJYYDWJYQAOB-SECBINFHSA-N	318.760	3.633	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1[C@H](C)Cc2cc(F)ccc2[C@H]1C	355014082	QHTQMUSEGYUDTB-ZYHUDNBSSA-N	316.376	3.507	0	50	DHAA	
COC1(CC(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@H]32)CCC1	376089880	ZCLZWXXAJKNKTD-KZNAEPCWSA-N	313.441	3.740	0	50	DHAA	
CC1(C)CN(C(=O)c2ccc3cccnc3c2)[C@H]1c1ccncc1	633192389	DMYPIUGSVGEFCW-SFHVURJKSA-N	317.392	3.853	0	50	DHAA	
CCCN1C(=O)c2ccccc2N[C@H]1c1cc(F)cc(OC)c1	639403637	BSELGYHSNDYGLU-QGZVFWFLSA-N	314.360	3.811	0	50	DHAA	
Cc1nc(C(=O)Nc2cccnc2)c(-c2ccc(F)cc2)s1	888103983	QPDZWYBFVPYHJT-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1cc(Cl)cc(OC)c1	952967807	NUDKMWYIVVBWJW-INIZCTEOSA-N	318.804	3.967	0	50	DHAA	
CCc1ccc(CN[C@H]2CCCN(Cc3cccs3)C2)o1	1506398699	REWZYASXIXEWFE-AWEZNQCLSA-N	304.459	3.658	0	50	DHAA	
CCCn1nccc1NC(=O)c1c(-c2ccccc2)noc1C	1529099910	HKHPDRZHXQABIR-UHFFFAOYSA-N	310.357	3.509	0	50	DHAA	
CN1CCC[C@H](Cn2ccnc2-c2c(F)cccc2Cl)C1	1875245366	WQHWVRRVBTZNMB-LBPRGKRZSA-N	307.800	3.684	0	50	DHAA	
Cc1cnc(Nc2ccc(Oc3ccccc3)nc2)nc1N(C)C	2100557418	RQFIPQLICYBUTA-UHFFFAOYSA-N	321.384	3.782	0	50	DHAA	
CCC[C@H](C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1	2325850019	JKVZEKKUCCPGIF-LBPRGKRZSA-N	307.756	3.792	0	50	DHAA	
Cc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)CC1	35717	ABFRJGNQGQJOAT-UHFFFAOYSA-N	308.425	3.574	0	50	DHAA	
COc1cccc(OC)c1C(=O)Oc1ccc(Cl)cc1C	122497	LIJOFCVXDXOYSP-UHFFFAOYSA-N	306.745	3.885	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1	133130	ORHSAOLMUGOFOK-UHFFFAOYSA-N	309.321	3.862	0	50	DHAA	
CC(=O)N1CCC(N[C@H](Cc2ccccc2)c2ccccc2)CC1	214749	HKYLOUGVTGSBTD-OAQYLSRUSA-N	322.452	3.571	0	50	DHAA	
O=C(NC1CCCC1)C1CCN(Cc2ccc(Cl)cc2)CC1	236059	LFKXABWVNZEHOP-UHFFFAOYSA-N	320.864	3.611	0	50	DHAA	
O=S(=O)(Nc1ccc(F)cc1)c1ccc2ccccc2c1	299703	OHBSXQKWHYZFLF-UHFFFAOYSA-N	301.342	3.780	0	50	DHAA	
CN(C(=O)Cc1ccc(Br)cc1)c1ccccc1	444284	AMYBSYSPISLGIN-UHFFFAOYSA-N	304.187	3.655	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)cc1)c1cc2ccccc2o1	450529	IBSLFYBKIQJRCI-UHFFFAOYSA-N	314.341	3.699	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC(=O)Cc1ccccc1	455789	MDBFYGULQNRWRI-UHFFFAOYSA-N	318.829	3.704	0	50	DHAA	
Cc1cc(C)nc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)n1	621558	ZWQUGHFIXJCIIL-LLVKDONJSA-N	321.833	3.866	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1csc2c1CCCC2	1052084	WMQXRKONLWVVBO-UHFFFAOYSA-N	315.394	3.650	0	50	DHAA	
NC(=O)CCCCCCCCC[C@H](Cc1ccccc1)C(=O)O	4190634	UMSQZSNAZSYHPJ-QGZVFWFLSA-N	319.445	3.926	0	50	DHAA	
CC1CCC(N2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1	4700847	RWOXHNQPEVJPNC-UHFFFAOYSA-N	320.864	3.677	0	50	DHAA	
CCN1CCN(C(=O)c2csc(C)c2-c2ccccc2)CC1	16602206	VUXSUQIBCHVDBC-UHFFFAOYSA-N	314.454	3.501	0	50	DHAA	
CCc1ccc(CN2CCN([C@H]3CCC[C@@H](C)C3)CC2)cc1	19842382	YQPHRNDPMZKEPU-XLIONFOSSA-N	300.490	3.945	0	50	DHAA	
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1cccc(C)c1C	21791724	FAZUJMULDZRWBA-INIZCTEOSA-N	312.417	3.889	0	50	DHAA	
O=C(CSCc1c(F)cccc1Cl)Nc1cccnc1	37867343	IPRNNNRAJMSBMG-UHFFFAOYSA-N	310.781	3.746	0	50	DHAA	
C[C@@H]1CCCN([C@@H]2CCC(=O)N(CC3CCCCC3)CC2)C1	39420945	ZSKMVIFDUUCSKA-SJLPKXTDSA-N	306.494	3.680	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCN(c2ccccc2)CC1	55292259	XZNAYMUMQYZNOU-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)C(=O)COc1cccc(C)c1C	67774385	NYLDVEQRCQLAQW-QGZVFWFLSA-N	312.413	3.687	0	50	DHAA	
CSCc1ccc(N(C)C[C@H]2CCCN(C(C)C)C2)nc1	77427244	ATGFWNLBMWHSPQ-MRXNPFEDSA-N	307.507	3.501	0	50	DHAA	
COC(=O)[C@]1(C)CC[C@@H](C(=O)c2ccc(N(C)C)cc2)C1(C)C	86069535	BMEQVLFAKXSKBJ-KXBFYZLASA-N	317.429	3.551	0	50	DHAA	
CCSc1cccc(-c2ccc(C(=O)N3CCOCC3)o2)c1	96160995	GTFPHZMCIFWNGC-UHFFFAOYSA-N	317.410	3.531	0	50	DHAA	
CCCc1ncc(C(=O)Nc2cc(F)c(OC)cc2F)s1	125815260	NAIRXBJNKBISBU-UHFFFAOYSA-N	312.341	3.635	0	50	DHAA	
O=C(Cc1c[nH]c2ccccc12)NCC1(c2cccc(F)c2)CC1	154390358	RBSGKHRREQOHJA-UHFFFAOYSA-N	322.383	3.698	0	50	DHAA	
FC(F)(F)Sc1cccc(I)c1	169725982	YJJROZDLYRTQCZ-UHFFFAOYSA-N	304.074	3.903	0	50	DHAA	
Cc1nc(-c2cccc(Cl)c2)sc1-c1ccnc(N)n1	221588500	RMCHSHNSXBIMNW-UHFFFAOYSA-N	302.790	3.811	0	50	DHAA	
c1ccc2oc([C@@H]3CCCN(C[C@H]4CCCCO4)C3)nc2c1	241657654	PYEGMPUJZVMPGR-HUUCEWRRSA-N	300.402	3.576	0	50	DHAA	
Cc1nc(C[C@H]2CC(=O)N(c3ccccc3)C2)cc(C(C)C)n1	243901800	BECPAAFCANIEQA-HNNXBMFYSA-N	309.413	3.504	0	50	DHAA	
Cc1cc(C(=O)N(C)c2ccc(C(F)(F)F)cc2Cl)no1	252498735	RJWPIVWFKIXNSM-UHFFFAOYSA-N	318.682	3.932	0	50	DHAA	
C[C@@H](Cc1ccsc1)N(C)C(=O)c1ccc2ncoc2c1	253416500	JBDSEZSNDGCSBJ-NSHDSACASA-N	300.383	3.593	0	50	DHAA	
Cc1csc([C@@H]2COCCN2Cc2ccc3occc3c2)n1	289591687	IPEUIKQAZPMNED-HNNXBMFYSA-N	314.410	3.771	0	50	DHAA	
Clc1ccc(Cn2cc(Nc3cncc(Cl)n3)cn2)cc1	302827408	BIYGKEFSASQOFY-UHFFFAOYSA-N	320.183	3.772	0	50	DHAA	
C[C@@H]1CC2(CCNCC2)CN1C(=O)c1csc2ccccc12	424225614	QHDAXQHXHATGBY-CYBMUJFWSA-N	314.454	3.506	0	50	DHAA	
COc1ccnc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)c1	426423107	SCCFEJJVFBMGLX-DLBZAZTESA-N	310.397	3.546	0	50	DHAA	
Nc1cccnc1-c1ccc(C(=O)N2CCCCCCC2)cc1	426534089	RMWQHRLNJVUIPU-UHFFFAOYSA-N	309.413	3.737	0	50	DHAA	
CN(C)c1cc(F)cc(NC(=O)N2CCC[C@H]3CCC[C@H]32)c1	650434503	CLWWXAGEMFNTRB-MLGOLLRUSA-N	305.397	3.688	0	50	DHAA	
Cc1cc(C(=O)Nc2ccccc2CN2CCCCC2)cc(C)n1	952969703	CKOHUSXWBHFJPF-UHFFFAOYSA-N	323.440	3.937	0	50	DHAA	
O=C(Nc1ccnc(Cc2ccccc2)n1)[C@@H]1CC12CCCC2	1320005691	MURWQRLOVKBTKS-HNNXBMFYSA-N	307.397	3.586	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccc4[nH]ccc34)C[C@H]2C1	1704336740	OAJCMUNODFDDRQ-USTZCAOPSA-N	311.473	3.719	0	50	DHAA	
CC[C@H]1C[C@@H](O)CCN1C(=O)Nc1cccc(Cl)c1Cl	1772706729	XMKPBUJGKBBWIE-UWVGGRQHSA-N	317.216	3.761	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]1c1cccc(F)c1	1775977332	YBTBFXCJFDJCCF-NQYYFHDYSA-N	309.384	3.849	0	50	DHAA	
Cc1c(C(=O)N2CCC(F)(F)[C@@H](C)C2)n[nH]c1-c1ccccc1	1775986391	MJKMUNLSUYRSHC-NSHDSACASA-N	319.355	3.502	0	50	DHAA	
C[C@@H]1C[C@](C)(NC(=O)Nc2cccc3c2CCCC3)CCO1	1875269956	AZGDZEDUCAYDKK-FZKQIMNGSA-N	302.418	3.645	0	50	DHAA	
C=CC(=O)N(Cc1ccc(Cl)o1)[C@H]1CCCC12CCOCC2	1875382530	FLNUIUIKJODEGT-AWEZNQCLSA-N	323.820	3.797	0	50	DHAA	
C[C@@H](N[C@H](CO)Cc1cccs1)c1cccc2cccnc12	2325774000	QSAJWNPDFMEYFH-HIFRSBDPSA-N	312.438	3.551	0	50	DHAA	
C[C@H](CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C)c1cnn(C)c1	2325866057	ZIPANYMJBJRTRN-COXVUDFISA-N	316.445	3.839	0	50	DHAA	
CCOc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1	120937	FNZQQYMQJIQMSV-UHFFFAOYSA-N	312.321	3.993	0	50	DHAA	biogenic
COC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1	138214	PNESQWXGPFSLQZ-UHFFFAOYSA-N	306.745	3.714	0	50	DHAA	biogenic
CC[C@@H](Oc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3	471264	UXIXLUXRWDMMDW-JHGNMZQASA-N	313.441	3.785	0	50	DHAA	
CCn1ncc(Cl)c1C(=O)N(C)C12CC3CC(CC(C3)C1)C2	4652490	JMKLZVHOYFXVOZ-UHFFFAOYSA-N	321.852	3.597	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2cccc(C)c2C)[C@@H](C(=O)O)C1	4724096	ZBGXCMJLVANBLQ-CABCVRRESA-N	301.386	3.689	0	50	DHAA	
CCOC(=O)C(C)(C)Oc1ccc(Br)cc1Cl	6655349	GISANKJOUBCHEW-UHFFFAOYSA-N	321.598	3.823	0	50	DHAA	
Cc1ccc(Cn2c(S)nnc2CCc2ccccc2)cc1	6788334	BAVLRHKNVIQISV-UHFFFAOYSA-N	309.438	3.709	0	50	DHAA	
Cc1cccc(-c2noc(CN(C)C(=O)C3CCCCC3)n2)c1	7720706	QZQAQWOCNUDYMF-UHFFFAOYSA-N	313.401	3.584	0	50	DHAA	
Cc1ccccc1Cn1cc(NC(=O)Cc2ccc(F)cc2)cn1	20601961	HMSXCGUMKSGAKN-UHFFFAOYSA-N	323.371	3.560	0	50	DHAA	
CC(=O)Nc1ccc(Cl)c(C(=O)N(C)Cc2ccsc2)c1	55107673	VUHSBFSKURCQSM-UHFFFAOYSA-N	322.817	3.632	0	50	DHAA	
COCc1nc2cc(-c3cccc(-n4cccn4)c3)ccc2o1	67920991	FZNXOQVWYPRAFY-UHFFFAOYSA-N	305.337	3.827	0	50	DHAA	
Oc1cccc(CC[C@H]2CCCCN2Cc2cscn2)c1	72164811	RQTOQDHIMOAJMY-MRXNPFEDSA-N	302.443	3.836	0	50	DHAA	
O=C(c1cccc2ccnn12)N1CCC[C@@H]1CCc1ccccc1	72165797	KUGYQAUXUZJQTI-QGZVFWFLSA-N	319.408	3.572	0	50	DHAA	
CCCCn1ccnc1[C@@H]1CCCN(C(=O)NC2CCCC2)C1	95522005	YVZUSEMNMCCRQX-OAHLLOKOSA-N	318.465	3.515	0	50	DHAA	
Fc1ccc(-c2cccc(CN3CCOCC3)c2)c(Cl)c1	96164097	LZGBXXUYCURORX-UHFFFAOYSA-N	305.780	3.978	0	50	DHAA	
CCCc1nc(C(=O)N2CC[C@H]2c2cccc(OC)c2)cs1	97660511	VTZRMDPGOODGJG-HNNXBMFYSA-N	316.426	3.691	0	50	DHAA	
COc1cc2nc(/C=C/C3CCCCC3)nc(N)c2cc1OC	97716987	OBGGXIOXMHGFPJ-CMDGGOBGSA-N	313.401	3.823	0	50	DHAA	
Cc1noc(C)c1CN1CCC(c2c[nH]c3ncccc23)CC1	118837714	QUXOBKDBPJIGPS-UHFFFAOYSA-N	310.401	3.547	0	50	DHAA	
Cc1ccc(C[C@H](C)N(C)C(=O)c2cccc3cn[nH]c23)cc1	129946703	BNWOMEKFRKBBAI-AWEZNQCLSA-N	307.397	3.575	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	136309200	WIGFLPLDFXLMGI-WMHQRMGPSA-N	315.413	3.804	0	50	DHAA	
NCc1ccc(C(=O)N(CCc2ccccc2)C2CCCC2)cc1	158149407	YZTMQFJYPHSPMB-UHFFFAOYSA-N	322.452	3.773	0	50	DHAA	
COCc1ccc([C@H]2CCCN2c2ccc(OC(F)F)cn2)o1	161554555	GITZVFNIQNPEGH-CYBMUJFWSA-N	324.327	3.764	0	50	DHAA	
COc1ccc(CNc2ncnc3c(C)cccc23)c(OC)c1	170673455	JNYFIERPIPVALF-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
Fc1cc(Cl)ccc1CN1CCO[C@H](c2nccs2)C1	189021145	LGICQHJFBDBUDC-ZDUSSCGKSA-N	312.797	3.509	0	50	DHAA	
c1ccc(-c2cc(N3C[C@H]4CCC[C@@H]3C4)n3nccc3n2)cc1	212567097	ZWEFQQOCMCYNHF-GOEBONIOSA-N	304.397	3.775	0	50	DHAA	
NCc1ccc(C(=O)N(Cc2ccccc2)C2CCCCC2)o1	225470196	VIURUJZGOAZAPU-UHFFFAOYSA-N	312.413	3.713	0	50	DHAA	
CC[C@H](C(=O)N1CCC(c2cc(C)n[nH]2)CC1)c1ccccc1	272061804	GLIJCZBBKDFITI-KRWDZBQOSA-N	311.429	3.618	0	50	DHAA	
Cc1c[nH]nc1CN1CC[C@@H](c2cccc(C(F)(F)F)c2)C1	365613155	ALLDIHLCGPXRAX-CYBMUJFWSA-N	309.335	3.726	0	50	DHAA	
Cc1ccc(Cl)cc1C(=O)Nc1ccccc1-c1nc[nH]n1	369851807	LAZMZJIBGFBNSC-UHFFFAOYSA-N	312.760	3.686	0	50	DHAA	
CCc1ccc(S(=O)(=O)Cc2cccc(OC)c2Cl)cc1	657260337	VZZHSWWXQMJSIW-UHFFFAOYSA-N	324.829	3.885	0	50	DHAA	
Cc1ncc(CN(C)[C@H](C)c2nc3ccc(Cl)cc3[nH]2)o1	930632994	FXRPZEQSGIFANG-SECBINFHSA-N	304.781	3.706	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)[C@H]1C[C@@H]1c1ccccc1	1565527821	XLZXRIQUHPJDRA-UXHICEINSA-N	316.404	3.997	0	50	DHAA	
CC[C@@H]1C=C[C@H](N[C@H](c2nccn2CC)C2CCOCC2)CC1	1616035065	QBAZTZFCBRFLOS-NJAFHUGGSA-N	317.477	3.705	0	50	DHAA	
O=C(CCCc1ccccn1)Nc1cnc2ccc(F)cc2c1	1857527487	XPVNSUIKEQBUPT-UHFFFAOYSA-N	309.344	3.730	0	50	DHAA	
O=S(=O)(Cc1cc(C2CC2)no1)c1ccc(C2CC2)cc1F	2325772720	VEVYQAZLRGUGCX-UHFFFAOYSA-N	321.373	3.542	0	50	DHAA	
Cc1sc(O)nc1C(=O)N(C)Cc1csc2ccccc12	2325865306	XEMXWBWCKIQVMD-UHFFFAOYSA-N	318.423	3.644	0	50	DHAA	
COc1ccc(/C=C/CN2CCC(OC(F)(F)F)CC2)cc1	2356143230	ZMJZYKCZTJEEEJ-NSCUHMNNSA-N	315.335	3.709	0	50	DHAA	
CCOC(=O)[C@@H](C(=O)Nc1ccc(C)cc1)C1CCCCC1	129323	OSAIABBUSPOXTO-MRXNPFEDSA-N	303.402	3.693	0	50	DHAA	
Cc1cccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)c1	191615	QMARCNKWRJFPOJ-UHFFFAOYSA-N	315.394	3.886	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2Cl)c1	456569	YOBMSPHOOFNMKO-MDZDMXLPSA-N	314.772	3.950	0	50	DHAA	
O=C(Nc1ncccc1Cl)c1cccc(Br)c1	523399	IMMDOOYHTAGWFQ-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
Cc1cc(NC(=O)C2CC2)ccc1NC(=O)c1cccs1	619588	HWTXSKKOEMNJJQ-UHFFFAOYSA-N	300.383	3.657	0	50	DHAA	
CCOc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1	999826	VLNVQTMRPSWICN-UHFFFAOYSA-N	321.380	3.582	0	50	DHAA	
Cc1ccccc1C(=O)c1cnn(-c2cccc(Cl)c2)c1N	2522163	IKCJBYPYCBVEEG-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
C[C@@H](NC[C@@H](O)COCc1ccc(Cl)cc1)c1ccccc1	2686922	MEFYHBGGTGOIRY-RDTXWAMCSA-N	319.832	3.568	0	50	DHAA	
Cc1nn(CCc2nnc(-c3ccc(F)cc3)o2)c(C)c1Cl	2786150	CSMNFGITSJHTPW-UHFFFAOYSA-N	320.755	3.585	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)cc1	2823563	RDRQECTUMRRGLE-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@H](c1ccc(Cl)cc1Cl)NCC2	4029525	INWMRQARFUAODH-QEJZJMRPSA-N	300.229	3.949	0	50	DHAA	biogenic
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(F)cc1	10045335	AVCYXRKRGKMSCJ-MJGOQNOKSA-N	324.399	3.582	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2c(F)cccc2F)cc1C	13847447	FPSMEGBSGCPMOK-LBPRGKRZSA-N	305.324	3.988	0	50	DHAA	
Cc1cc(C)cc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)c1	15724308	SUTOUUYYHLUZDJ-INIZCTEOSA-N	307.478	3.848	0	50	DHAA	
CCCc1cc2c(=O)n([C@@H](C)Cc3ccccn3)cnc2s1	42963206	XFEPHEYXHGQIJG-LBPRGKRZSA-N	313.426	3.609	0	50	DHAA	
c1ccc(-c2ncc3c(n2)CCC[C@@H]3NCc2cccnc2)cc1	64622354	MPBBTSPEZNSORG-SFHVURJKSA-N	316.408	3.706	0	50	DHAA	
CCC1=NO[C@@H](CNCc2cnc(-c3ccccc3C)s2)C1	65425207	JAUMMOKSRNCGFH-CQSZACIVSA-N	315.442	3.763	0	50	DHAA	
Cc1cc(C(=O)N(C)Cc2c(C)noc2C)c2cccc(C)c2n1	67587379	VURYNIDRDSQZLA-UHFFFAOYSA-N	323.396	3.729	0	50	DHAA	
CCCOc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C(C)C	72115410	WJHCHEGDWVWEOP-CQSZACIVSA-N	313.401	3.727	0	50	DHAA	
Fc1cc2c(cc1Br)ncn2Cc1ccccc1	74937777	WZHHXIVITKECOT-UHFFFAOYSA-N	305.150	3.986	0	50	DHAA	in-vitro
CC(C)(C)OC(=O)N1CCC(c2n[nH]c3ccc(F)cc23)CC1	79036102	TYEFAYBFYAEMQR-UHFFFAOYSA-N	319.380	3.817	0	50	DHAA	
Clc1ccc(-c2ccc(CN3CC[C@H]4CC[C@@H](C3)N4)o2)cc1	97288738	LHGSKMYRXOTURD-CVEARBPZSA-N	316.832	3.926	0	50	DHAA	
Cc1ccccc1[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CCO1	135791627	LPCWBTWTFCGEFE-MRXNPFEDSA-N	323.383	3.720	0	50	DHAA	
CCc1nc2c(s1)[C@@H](N(C)Cc1csc(C)n1)CCC2	152661643	BTADUZDGNUZQAR-ZDUSSCGKSA-N	307.488	3.980	0	50	DHAA	
CC(C)COc1ncccc1C(=O)N1CCC[C@H]2CCC[C@H]21	225416857	KWSWXLFKPUACNE-GDBMZVCRSA-N	302.418	3.521	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1cc(Cl)c[nH]1	328638473	WLGPDXMNWXHJJI-SNVBAGLBSA-N	323.849	3.625	0	50	DHAA	
CC(C)N(CCN1CCCCCC1)C(=O)[C@@H]1CCC(F)(F)C1	345960857	MBOIEKKGXKYNRZ-OAHLLOKOSA-N	316.436	3.535	0	50	DHAA	
O=C(NCc1cccc(O)c1)[C@H]1CCC[C@H]1Cc1ccccc1	668713050	GNUOBIQBMAHAHQ-HKUYNNGSSA-N	309.409	3.667	0	50	DHAA	
Cc1ccc(-n2cccn2)c(CN(Cc2cccnc2)C(C)C)c1	825158475	QRLNGVDQNQVVIW-UHFFFAOYSA-N	320.440	3.986	0	50	DHAA	
O=C(NC1(c2ccc(C(F)(F)F)cc2)CC1)[C@H]1CCC=CO1	846611296	IIKDLIPFSYKTLJ-CYBMUJFWSA-N	311.303	3.503	0	50	DHAA	
CCn1cc(CN[C@@H]2CC(C)(C)Oc3cc(F)ccc32)c(C)n1	893176002	RILPDOJQEQYHJH-MRXNPFEDSA-N	317.408	3.743	0	50	DHAA	
CCc1nccn1CCC(=O)Nc1ccc2c(c1)cc(C)n2CC	952977664	RBDUPKFVNZBGNZ-UHFFFAOYSA-N	324.428	3.757	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)c1cc2c(Cl)cccc2[nH]1	952984818	NQIURHBMBQFIIU-GFCCVEGCSA-N	320.820	3.853	0	50	DHAA	
CCCOc1ccc(CN2C[C@H]3CCC[C@](O)(CC)[C@H]3C2)cc1	1704336931	MVLVXKSITUWSRW-YZGWKJHDSA-N	317.473	3.848	0	50	DHAA	
Cc1nc(-c2cccc(NCc3ccn(C(F)F)n3)c2)[nH]c1C	1875284382	XUKNAFZAYGHCCW-UHFFFAOYSA-N	317.343	3.897	0	50	DHAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1c(Cl)cccc1Cl	2356163225	SOLGNWFOPGLGCZ-GDNZZTSVSA-N	300.229	3.871	0	50	DHAA	
CC(C)N1CCC[C@]2(CCCN2C/C=C/c2ccccc2)C1=O	2356170289	ZBZHWFJRUAHYKR-HSSRVXSRSA-N	312.457	3.565	0	50	DHAA	
O=C(CNC(=O)c1ccccc1)c1ccc(-c2ccccc2)cc1	146807	OJQMLFNSBYYKOV-UHFFFAOYSA-N	315.372	3.966	0	50	DHAA	
Cc1cc(OC[C@@H](O)CN2CCC(C)CC2)ccc1C(C)C	280891	SXCRVWNKGOOLGY-KRWDZBQOSA-N	305.462	3.590	0	50	DHAA	
CC(=O)c1cccc(NC(=S)Nc2ccc(Cl)cn2)c1	609161	SHEFTERUZTWRLW-UHFFFAOYSA-N	305.790	3.747	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1C	617930	VLUWLDUHAKIPDY-UHFFFAOYSA-N	323.439	3.526	0	50	DHAA	
CC(C)CCNC(=O)CSCc1c(F)cccc1Cl	2880078	FBEPBZMHZOQMES-UHFFFAOYSA-N	303.830	3.875	0	50	DHAA	
Clc1c(OCCNC[C@H]2CCCO2)ccc2ccccc12	4842750	PAWZGNCMCDPCHJ-CQSZACIVSA-N	305.805	3.641	0	50	DHAA	
O=S(=O)(Cc1cccc(Cl)c1)Nc1c(F)cccc1F	16579848	KIZWOOCDSIBFTO-UHFFFAOYSA-N	317.744	3.560	0	50	DHAA	
CC[C@H](C)c1ccc(OCCCCN2CCN(C)CC2)cc1	20118401	LLFVWOBBQFDODP-KRWDZBQOSA-N	304.478	3.607	0	50	DHAA	
COc1ccccc1NC(=O)Cn1ccc2c(Cl)cccc21	32095751	KQJDWSOCPYEMPH-UHFFFAOYSA-N	314.772	3.942	0	50	DHAA	
Cc1nc(-c2ccncc2)ncc1[C@H](C)NCc1ccsc1	64053586	RSFHCLPDFWOTOY-LBPRGKRZSA-N	310.426	3.759	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)NCc2ccccc2)on1	64985139	IHGNRFUWFRGYFK-INIZCTEOSA-N	313.401	3.845	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CCc4ncccc4C3)oc2c1	91745701	KMIUFHPPOLAWKS-UHFFFAOYSA-N	306.365	3.643	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2cc(CC(C)C)no2)cc1F	92062288	JUDCJNLJBOKKKB-LLVKDONJSA-N	320.364	3.512	0	50	DHAA	
c1ccc(CO[C@@H]2CCCN(c3nnc(C4CCC4)o3)C2)cc1	95358348	UHIYAYRVGPAUNP-MRXNPFEDSA-N	313.401	3.523	0	50	DHAA	
CCCc1nnc(NCc2ccc(C(F)(F)F)cc2F)o1	95382826	PDXJFQAICFHEPE-UHFFFAOYSA-N	303.259	3.792	0	50	DHAA	
COc1cccc(-c2ccc(-c3nc([C@H]4CCOC4)no3)o2)c1	96163333	LEKIQSYVMFLFEK-LBPRGKRZSA-N	312.325	3.509	0	50	DHAA	
Cc1ccc(NC(=O)N(C)CC2(CO)CCC2)cc1C(C)C	96163802	OTMSPJHVDBSZCU-UHFFFAOYSA-N	304.434	3.745	0	50	DHAA	
O=[N+]([O-])c1cc(Br)cc(OCc2ccccc2)c1	113333905	JKDQJTZCMWRKJA-UHFFFAOYSA-N	308.131	3.936	0	50	DHAA	
C[C@H]1CCCC[C@@H]1OCC(=O)Nc1nccc2sccc12	162682906	VITLAYKBCKTBDV-AAEUAGOBSA-N	304.415	3.830	0	50	DHAA	
Cc1nnc(-c2ccc(NC(=O)Nc3ccsc3)cc2)o1	170605371	TULRKJSSQZXWSP-UHFFFAOYSA-N	300.343	3.751	0	50	DHAA	
CCCc1cc(C(=O)N(CC)[C@@H](C)Cc2ccsc2)[nH]n1	187368564	MDZVDWMAOJUBQR-LBPRGKRZSA-N	305.447	3.517	0	50	DHAA	
CN(CC1(c2ccccc2)CC1)C(=O)Cc1noc2ccccc12	189213437	YRBABUKBWOFVFL-UHFFFAOYSA-N	320.392	3.561	0	50	DHAA	
CN(CCCn1cccn1)Cc1ccc([C@@H]2CCCCO2)s1	215922119	JPVOANWUGQUGAN-INIZCTEOSA-N	319.474	3.708	0	50	DHAA	
CC(C)(C)N(Cc1ccccn1)C(=O)[C@H]1CCCc2cccnc21	241316880	LVRDWPQNZNNIEZ-KRWDZBQOSA-N	323.440	3.724	0	50	DHAA	
Cc1ccccc1SCC(=O)N[C@@H]1[C@H]2Cc3ccccc3[C@H]21	248114334	COJLZYCCGPOFKY-KFKAGJAMSA-N	309.434	3.542	0	50	DHAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccccc1Cl)OC[C@]32C	252429287	WIDATBMHYFSJTN-KLWIRTJPSA-N	305.805	3.874	0	50	DHAA	
C[C@H](CCc1ccccc1)OC(=O)c1c(F)cc(O)cc1F	746987091	MGGHLTYXCJTHFD-LLVKDONJSA-N	306.308	3.849	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(CCCOCc1ccccc1)C2	1704309283	MTXZQMHEBJQEAA-WOJBJXKFSA-N	317.473	3.874	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)Nc1cc(F)ccc1F)C2	1704351975	URQAKNZBIVYUGI-NVXWUHKLSA-N	324.371	3.778	0	50	DHAA	
C[C@@H](CC(=O)N1CCC[C@H](C2(C)N=N2)C1)c1ccc(F)cc1	1775997908	OYEXXTVZVKBYIX-JSGCOSHPSA-N	303.381	3.740	0	50	DHAA	
NC1(c2noc(C=Cc3cc(Cl)ccc3Cl)n2)CCC1	1857530790	LVRDFDFXTQCDLG-UHFFFAOYSA-N	310.184	3.885	0	50	DHAA	
c1cnc2ccc(-c3nccn3[C@H]3CCCN4CCC[C@@H]34)cc2c1	1857686516	ZQBMCYIXNLQCQK-OALUTQOASA-N	318.424	3.898	0	50	DHAA	
O=S(=O)(Nc1cncc(C(F)F)c1)c1ccc(Cl)s1	1875360048	XLDRKNRKDNRTGH-UHFFFAOYSA-N	324.761	3.535	0	50	DHAA	
O=C(NC/C=C/c1ccccc1)c1cccc(-c2ccncc2)n1	2325840344	YPARCHXJQXCZRL-VMPITWQZSA-N	315.376	3.587	0	50	DHAA	
Cn1c(NC(=O)c2cc(F)c(F)cc2Cl)nc2ccccc21	38361	AWDMFUSLRYAIKA-UHFFFAOYSA-N	321.714	3.757	0	50	DHAA	
Cc1oc(CC(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1	90250	YJDYOVSWAKACAL-UHFFFAOYSA-N	301.342	3.737	0	50	DHAA	
O=C(c1ccc(Br)o1)N1CCCc2ccccc21	235775	JDOAQSKYIXMEOP-UHFFFAOYSA-N	306.159	3.635	0	50	DHAA	
Cc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)cc1	367160	APWOGOSDOWEOOK-UHFFFAOYSA-N	323.421	3.928	0	50	DHAA	
COC(=O)c1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1C	407425	BNEWESIICMSMNC-UHFFFAOYSA-N	324.332	3.989	0	50	DHAA	
COc1ccccc1NC(=O)[C@@H](CC=C(Cl)Cl)C(C)=O	499247	AHWGYEKSMODDTP-JTQLQIEISA-N	316.184	3.548	0	50	DHAA	
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccc(C(=O)O)cc1)N2	817732	XJBOKBKHRBFSSY-SFHVURJKSA-N	319.364	3.838	0	50	DHAA	
CCOc1ccc(OCCOc2ccccc2C(C)=O)cc1	2984049	GBDNJSMWQAGQIC-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
NC(=O)[C@@H](c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1	3133312	MNJLERHJIJIGFO-IBGZPJMESA-N	315.372	3.535	0	50	DHAA	
COC(=O)c1ccc(C)c(NC(=O)Nc2ccc(F)cc2)c1	3305994	ROZMSPLQZSSGSS-UHFFFAOYSA-N	302.305	3.565	0	50	DHAA	
OCc1nc2ccccc2n1CCOc1cccc2ccccc12	4908451	AKMJXMUOPHHHIQ-UHFFFAOYSA-N	318.376	3.761	0	50	DHAA	
Cc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1	4981156	SMDQIPINFTZFKL-UHFFFAOYSA-N	324.346	3.929	0	50	DHAA	
COc1ccc(CN2CCC[C@@H]3CCCC[C@H]32)c(OC)c1OC	5729774	AOWNHSTZDKEGII-GOEBONIOSA-N	319.445	3.867	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCn2ncc3ccccc3c2=O)c1	6478587	ZKVFUKFIRMSPHC-UHFFFAOYSA-N	322.408	3.907	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(F)cc2C)c(OC)c1	6699490	XNYZRWKZDNGKNR-UHFFFAOYSA-N	304.321	3.795	0	50	DHAA	
c1ccc(COc2cccc(CNCc3ccccn3)c2)cc1	6701289	NVSDZCJGIXNAFM-UHFFFAOYSA-N	304.393	3.950	0	50	DHAA	
Cc1ccc(-c2nc(CSc3nnc(C)n3C)cs2)cc1	7234917	OSWYKWHFKWCLOU-UHFFFAOYSA-N	316.455	3.848	0	50	DHAA	
C[C@H]1Cc2ccccc2N1C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	11847364	UCCZEJKEPKONPP-QTJFZDIUSA-N	311.425	3.750	0	50	DHAA	biogenic
CC(C)c1ccc(N[C@@H]2CCCN(C(=O)c3ccncc3)C2)cc1	12308158	MLJPQSKWAHZMHO-LJQANCHMSA-N	323.440	3.922	0	50	DHAA	
CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Nc1cccnc1	13326974	RWAUNAXFRXDGET-AWEZNQCLSA-N	304.777	3.840	0	50	DHAA	
Clc1cccc(-c2ccc(CN[C@H]3CN4CCC3CC4)o2)c1	20477293	QJJSFJPIINFRGM-KRWDZBQOSA-N	316.832	3.784	0	50	DHAA	
FC(F)(F)c1nnc2ccc(NC3CCCCCCC3)nn12	20738690	GURADDUBMRSQMY-UHFFFAOYSA-N	313.327	3.668	0	50	DHAA	
Clc1ccc(OCCCN2CCOCC2)c2ccccc12	23115560	GKYZNGWRCSCDDY-UHFFFAOYSA-N	305.805	3.594	0	50	DHAA	
Cc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1	55543433	DGKUBJRVFFPESP-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Cc1cc(F)cc(Br)c1I	63339589	FGWWSTPAPGETQF-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	in-vitro
Cc1cc(C)c(CN(C)Cc2nc(-c3ccccn3)no2)cc1C	65492878	FLNJZLLRLBDUPT-UHFFFAOYSA-N	322.412	3.689	0	50	DHAA	
COc1ccc(CCNCc2cc3ccccc3o2)cc1OC	96027692	RXVBUYKRTLVJGO-UHFFFAOYSA-N	311.381	3.782	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC[C@@H]21	201157388	DEZFOMKNEZXHRG-SJORKVTESA-N	316.445	3.518	0	50	DHAA	
N[C@@H]1CCC[C@H](C(=O)N2CCC[C@@H]2c2ccccc2Cl)C1	218913967	ZCYDXOCZAXWALB-WOSRLPQWSA-N	306.837	3.521	0	50	DHAA	
O=C(CCCn1ccnc1)Nc1nc2c(Cl)cccc2s1	225407305	LQOKZHHIXXHYQQ-UHFFFAOYSA-N	320.805	3.565	0	50	DHAA	
CCn1ncnc1CN[C@H](c1ccccc1)c1cc(C)ccc1C	225616784	FPPMRYXCFMYKRY-HXUWFJFHSA-N	320.440	3.794	0	50	DHAA	
C[C@H](OCC1CC1)C(=O)Nc1nc2c(s1)CCCCCC2	241170924	KCWCADGTOJSGCG-NSHDSACASA-N	308.447	3.556	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@H]1CC[C@@H]2O	252430727	GZCJWTCFQKPYQN-OFCXZWIOSA-N	314.473	3.728	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1cc2ccccc2c(=O)o1)[C@H](C)CC	283440934	HXWYULXMJZIVCS-CHWSQXEVSA-N	301.386	3.832	0	50	DHAA	
O=C(Nc1ncc(C2CC2)[nH]1)c1cc(F)c(Cl)cc1Cl	359429053	NDFWLAYZQNYNKA-UHFFFAOYSA-N	314.147	3.985	0	50	DHAA	
O=C(c1cc(Cl)c(Cl)[nH]1)N1CC=C(c2ccccc2)C1	378603233	CSXFZKRVTODTIS-UHFFFAOYSA-N	307.180	3.861	0	50	DHAA	
Cc1noc2ncnc(N3CC4(CCC4)[C@H]3c3ccc(F)cc3)c12	1776007295	PWDYRVZROXGETK-OAHLLOKOSA-N	324.359	3.797	0	50	DHAA	
CC(C)C[N@@]1C[C@H]1COc1ccccc1C(=O)Nc1ccccc1	1875385432	SSMUHCGLWYTXQK-JTSKRJEESA-N	324.424	3.658	0	50	DHAA	
COc1cc(NC(=S)NC2CCCCCC2)cc(OC)c1	307461	DOCPYDLMPYVEQZ-UHFFFAOYSA-N	308.447	3.713	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)c(OC)c1	310525	HCAYCDXYGKSYRT-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CCCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccco3)c12	317345	ZZVVMTCXBQPGSO-UHFFFAOYSA-N	312.321	3.866	0	50	DHAA	
O=C(Nc1cccnc1Cl)c1cc(-c2cccs2)on1	425696	IHGUDQDSYDNPIL-UHFFFAOYSA-N	305.746	3.704	0	50	DHAA	
O=c1c2c(-c3ccc(Cl)cc3)csc2nc2n1CCC2	477031	AZIPSSOTXZOXSI-UHFFFAOYSA-N	302.786	3.725	0	50	DHAA	
CCc1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1	571751	XVULAGZZHYTSSZ-UHFFFAOYSA-N	307.440	3.772	0	50	DHAA	
COC(=O)c1ccc(C)c(NC(=O)c2ccccc2SC)c1	2659036	LVRDGDGIQZDHSL-UHFFFAOYSA-N	315.394	3.756	0	50	DHAA	
Cc1c(CC(=O)O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O	4624026	XCICHVNQSQCVJY-UHFFFAOYSA-N	311.381	3.568	0	50	DHAA	
COc1ccccc1C(=O)NCc1csc(-c2ccccc2)n1	6699098	CQTWNHLDCZZBMG-UHFFFAOYSA-N	324.405	3.749	0	50	DHAA	
CC(=O)N1CCC[C@H]1c1nc2ccccc2n1Cc1ccccc1	8587017	ZKQRHLMHESLMJH-IBGZPJMESA-N	319.408	3.768	0	50	DHAA	
O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3ccsc3)N3CCC[C@@]123	12570493	QGSRHXLFRLJJTD-IEZWGBDMSA-N	324.449	3.691	0	50	DHAA	
Cn1ccnc1CN(Cc1ccc(-c2ccccn2)cc1)C1CC1	65385802	JJZWJZDBBDWFIO-UHFFFAOYSA-N	318.424	3.647	0	50	DHAA	
CCN(CC)C(=O)c1ccc(-n2cnc(-c3ccccc3)c2)o1	65405458	SQUGUVHLSSXOBC-UHFFFAOYSA-N	309.369	3.614	0	50	DHAA	
Cc1nc(C(=O)N[C@H](c2ccncc2)c2ccccc2C)cs1	67802956	JXXBMLYIHJKKPP-QGZVFWFLSA-N	323.421	3.674	0	50	DHAA	
COc1ccc(F)cc1CN1CCC2(CCCN(C)CC2)CC1	67805477	OYSIQQLGGPRWPZ-UHFFFAOYSA-N	320.452	3.532	0	50	DHAA	
Fc1ccc2nc([C@@H]3CCCCN3Cc3ccncc3)[nH]c2c1	77564200	LFPQWWKPMJQFSR-KRWDZBQOSA-N	310.376	3.824	0	50	DHAA	
CCCCOC(=O)N1CCC[C@H](c2nccn2CCCC)C1	95379582	SRQCNUXWTCVDQU-HNNXBMFYSA-N	307.438	3.799	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1Cc1cccc(-n2cccn2)c1	97766401	WACPKAKGEHBNIC-GOSISDBHSA-N	322.412	3.814	0	50	DHAA	
C[C@@H](c1nc(-c2cccnc2)no1)N1CCCc2ccccc2C1	112981497	QEBAHQUQJWTGGY-AWEZNQCLSA-N	320.396	3.641	0	50	DHAA	
Cc1nc(C(=O)N[C@H](c2ccccc2)c2ccncc2)c(C)s1	178519182	HPJAWVZYTCMJGG-QGZVFWFLSA-N	323.421	3.674	0	50	DHAA	
C[C@H](C1CC1)N(C)C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1	181108953	DJZUNZWXUXBNJY-MRVPVSSYSA-N	308.332	3.763	0	50	DHAA	
C[C@@H]1CCCN(C(=O)Nc2ncc(Cc3ccccc3)s2)C1	192734179	QRNKGTVZBAGWNY-CYBMUJFWSA-N	315.442	3.998	0	50	DHAA	
Cc1ccc(/C=C/C(=O)Nc2ccnn2Cc2ccsc2)o1	198195414	RQTSBZAOVVGAKO-SNAWJCMRSA-N	313.382	3.546	0	50	DHAA	
Cc1ccc(CN[C@@H](C)c2nc(Cc3ccccc3)no2)s1	237594010	PBDLDCLZAKPGDX-ZDUSSCGKSA-N	313.426	3.881	0	50	DHAA	
Cc1ccc2c(C(=O)N3CCC[C@@H](C)[C@H]3C(=O)O)csc2c1	331989447	MHWNBZZRCJLGBJ-ABAIWWIYSA-N	317.410	3.535	0	50	DHAA	
Cc1cc(CCN[C@@H]2CCCOc3cc4c(cc32)CCC4)on1	376058965	QRVGGNNZJWNPJJ-GOSISDBHSA-N	312.413	3.518	0	50	DHAA	
CC(C)c1n[nH]c(CN[C@@H](C)c2cc3cccc(F)c3o2)n1	428939903	BCHVCGZCMKDQLH-JTQLQIEISA-N	302.353	3.664	0	50	DHAA	
CN(Cc1ccccc1)C1CCN(CC[C@H]2CC2(F)F)CC1	670437776	JFQRCKAMIKPUCV-INIZCTEOSA-N	308.416	3.628	0	50	DHAA	
Cc1ccc(C(=O)OC2(c3cccc(F)c3Cl)CC2)c(O)n1	797345988	YRPCWQVEYQFGQN-UHFFFAOYSA-N	321.735	3.734	0	50	DHAA	
CC(C)c1ccc(-c2ccc(C(=O)NC3CCOCC3)nc2)cc1	854170279	SRUTWERURQINAS-UHFFFAOYSA-N	324.424	3.781	0	50	DHAA	
Cc1ncc([C@H](C)NC(=O)N[C@H](C)c2ccc(F)cc2)s1	1351602315	QIORBROEHDNZRM-ZJUUUORDSA-N	307.394	3.712	0	50	DHAA	
O=C(O[C@@H]1CCC2(COC2)C1)[C@H]1CCC[C@@H]1c1ccccc1	2325799605	LDEOYZSDWHESLS-ZACQAIPSSA-N	300.398	3.683	0	50	DHAA	
O=C(Nc1ccc(F)c(F)c1)c1ccccc1Br	255435	POKIAMLZCXCZST-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
CCn1cc(Br)c(C(=O)Nc2ccc(C)c(C)c2)n1	468254	WPKQRNZIILGJDB-UHFFFAOYSA-N	322.206	3.535	0	50	DHAA	
O=C1CCC(=O)N1c1ccc(-c2nc3ccccc3s2)cc1	1518562	GYUIEFOSAGYLDQ-UHFFFAOYSA-N	308.362	3.617	0	50	DHAA	
CCCCOc1ccc(/C=C/C(=O)Nc2nccs2)cc1	1779945	VRPVYGIDHIXLOO-RMKNXTFCSA-N	302.399	3.974	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1	2165663	USMZNCYKXHVHAM-CVEARBPZSA-N	301.386	3.635	0	50	DHAA	
Cc1ccc(O)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1	2835027	GCPLZMDSUFSJNX-UHFFFAOYSA-N	319.788	3.988	0	50	DHAA	
C[C@H](NS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1	4740526	WMAKDOYZPUAGOH-LBPRGKRZSA-N	309.818	3.521	0	50	DHAA	
Cc1ccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1	4820391	TZXJBADMJHVXGX-UHFFFAOYSA-N	308.333	3.937	0	50	DHAA	
CCN1CCN(C(=S)c2ccc(-c3ccccc3)cc2)CC1	4958099	QADHHGQJXDVHRV-UHFFFAOYSA-N	310.466	3.667	0	50	DHAA	
Cc1cnc(NC(=O)Cc2c(Cl)cccc2Cl)s1	5938110	BPMBPPVIARUBOZ-UHFFFAOYSA-N	301.198	3.940	0	50	DHAA	
CCOc1ccc(CN2CCN([C@H]3CCC[C@H](C)C3)CC2)cc1	19359433	IFKBWBBKZKEALA-HKUYNNGSSA-N	316.489	3.782	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCN(Cc2ccccc2)CC1	19633360	DFJRIUKQWDTWRO-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
OC[C@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1	23279907	CHKSXRXEXLKVCV-ZDUSSCGKSA-N	305.805	3.804	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)Cc2ccccc2C)c1C	31114661	FOIKOZJKTVCZTI-UHFFFAOYSA-N	310.397	3.833	0	50	DHAA	
Cc1cc(C)cc(OCCN(C)C(=O)c2sc(C)nc2C)c1	52632956	AXJHVQDNUKDBGY-UHFFFAOYSA-N	318.442	3.528	0	50	DHAA	
O=C(O)c1cccc(-c2cccc(I)c2)c1	65336914	RZGXSEXPBQYOMH-UHFFFAOYSA-N	324.117	3.656	0	50	DHAA	in-vitro
Cc1nc(CN(C)Cc2csc(-c3cccs3)n2)c[nH]1	67769611	MLYHZOUOLGHTQA-UHFFFAOYSA-N	304.444	3.535	0	50	DHAA	
Cn1c([C@@H]2CCCN2C(=O)c2ccsc2)nc2ccccc21	68002252	RKEXUMHRVHYULC-HNNXBMFYSA-N	311.410	3.612	0	50	DHAA	
CC1(CC[C@]2(C)C3(C[C@]4(C)CCC[C@@]42C)OCCO3)OCCO1	71785873	ZKQNWBZTSDWPIH-ULQDDVLXSA-N	324.461	3.879	0	50	DHAA	
CC(C)(C)OC(=O)NCc1ccc(Br)cc1F	74938032	DTYUGOHKMHFOMT-UHFFFAOYSA-N	304.159	3.613	0	50	DHAA	
CC(=O)Nc1ccc(-n2ccnc2-c2cccc(C)n2)c(C)c1	77322130	HVYUONPSWGOCDW-UHFFFAOYSA-N	306.369	3.510	0	50	DHAA	
Cc1cc2c(cnn2C(=O)OC(C)(C)C)cc1Br	79018048	CUFCMTNSJUKKRT-UHFFFAOYSA-N	311.179	3.890	0	50	DHAA	
O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCC[C@@H]1c1ccco1	91708142	BGYHFHXQCCQCFZ-MRXNPFEDSA-N	307.353	3.647	0	50	DHAA	
Clc1cccc(-c2cn(Cc3ccccn3)nn2)c1Cl	91746632	NVJMXHFFLNQDDX-UHFFFAOYSA-N	305.168	3.695	0	50	DHAA	
COc1ccc(OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1	100480389	LSJKRVRGKCUGDL-KUHUBIRLSA-N	317.429	3.501	0	50	DHAA	
COc1cccc(-c2csc([C@H]3CCCN(C(C)=O)C3)n2)c1	127785567	GKZDVJDODMRLLM-AWEZNQCLSA-N	316.426	3.545	0	50	DHAA	
CC(C)n1nccc1C(=O)N1CCCCC[C@H]1c1ccncc1	151153765	LNCWSSCEOVXZMU-INIZCTEOSA-N	312.417	3.617	0	50	DHAA	
Cn1cccc1[C@H]1CCCCCN1C(=O)c1cc2occc2[nH]1	151306711	PTEDEPXAGHHZPI-MRXNPFEDSA-N	311.385	3.857	0	50	DHAA	
Cc1ccc(N2C(=O)N[C@@H](c3ccsc3)C2=O)cc1Cl	170613744	UKTKUNFCPXPWKY-LBPRGKRZSA-N	306.774	3.507	0	50	DHAA	
CO[C@H](C)c1cccc(N[C@H](C)c2ccc(-n3cnnn3)cc2)c1	183092633	XCVZNQGIKUIOMB-ZIAGYGMSSA-N	323.400	3.543	0	50	DHAA	
CCN(Cc1ccccc1Cl)c1ncnc2onc(C)c12	195508736	KQDIYJWFIKXRQE-UHFFFAOYSA-N	302.765	3.606	0	50	DHAA	
CCc1nn(C)c(Cl)c1CN1CC[C@@H]1c1ccc(F)cc1	215677770	LRJGONZBRJJSTL-OAHLLOKOSA-N	307.800	3.722	0	50	DHAA	
Cc1cnccc1N1CCC[C@H]([C@H](C)NC(=O)OC(C)(C)C)C1	225360306	QYGPUZUDGLUWFG-GJZGRUSLSA-N	319.449	3.520	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@@H](Cc2ccccc2)C1	239782376	COBSMXIMGBWPTB-HNNXBMFYSA-N	310.397	3.647	0	50	DHAA	
C[C@H](O)CCc1ccc(OCc2cc(C(C)(C)C)on2)cc1	253419424	MYXZMUTUYLHWHF-ZDUSSCGKSA-N	303.402	3.865	0	50	DHAA	
Fc1cc(S)c(Br)c(Br)c1F	263623681	JRHNMRUIZJVDFR-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CC(C)c1ccoc1C(=O)N[C@@H](c1nc(C2CC2)no1)C(C)C	284116427	CCJHOBOCAAQSDY-CYBMUJFWSA-N	317.389	3.791	0	50	DHAA	
CCSc1ccc(Cl)cc1NC(=O)N1CCCOCC1	365145951	JMPKUPKYHMANKR-UHFFFAOYSA-N	314.838	3.706	0	50	DHAA	
C[C@H]1C[C@@H](c2nc(Cc3ccc(F)cc3Cl)no2)CCN1C	420482971	SVJQUJZOBOCXBP-JQWIXIFHSA-N	323.799	3.651	0	50	DHAA	
Cc1cccc(N2CCC(N3CCC(c4cc[nH]n4)CC3)CC2)c1	670459568	QIGLTKMQATWGGH-UHFFFAOYSA-N	324.472	3.567	0	50	DHAA	
C[C@@H](CNc1ccc(C(F)(F)F)nn1)c1nc2ccccc2o1	767251298	RTATWJDHNUDRGH-VIFPVBQESA-N	322.290	3.852	0	50	DHAA	
O=C(Nc1cccc(Oc2ccccc2)n1)C1CC(F)(F)C1	889469166	BDIAOAVKQSVFIK-UHFFFAOYSA-N	304.296	3.858	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccc3cc[nH]c13)C2	1704304299	QAJTZMNYMQOQCQ-APWZRJJASA-N	312.413	3.589	0	50	DHAA	
COc1cccc(NC(=O)c2cc(NC3CC3)ncc2Cl)c1	1875311672	JNGLYAVVYHNKID-UHFFFAOYSA-N	317.776	3.570	0	50	DHAA	
Cc1cccc(SCCOC(=O)c2cncc3cnccc23)c1	1875354706	MJFIYFRTIPTXOD-UHFFFAOYSA-N	324.405	3.887	0	50	DHAA	
O=C(NCC[C@@H]1CCC[C@@H]2C[C@H]12)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3	2325880184	XYVGQFIMDCZQEW-FCKBKEJFSA-N	316.489	3.937	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)Nc3noc4ncccc34)cc2C1	2356138314	IYLNNVQFGRHZJT-SECBINFHSA-N	313.382	3.661	0	50	DHAA	
COc1ccc(C(=O)c2c(C)c3ccccc3n2C)cc1OC	191051	FRCOPRITIKRUFK-UHFFFAOYSA-N	309.365	3.735	0	50	DHAA	
Cc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccccc2)cc1	263439	XSHJASNUEYREHS-NRFANRHFSA-N	321.444	3.645	0	50	DHAA	
COc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1	294177	JERSUXAZMQUQSW-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
COc1cc(C(=O)Nc2ccc(C)cc2C)cc(OC)c1OC	363013	IZCDIXHXWZMFIA-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
O=S(=O)(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCCC1	387157	IHLHPHGZYQXXJW-UHFFFAOYSA-N	321.829	3.792	0	50	DHAA	
CC(=O)c1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1	468470	BAUCFQKHUJDAPS-UHFFFAOYSA-N	317.410	3.615	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1	618910	WNWZDVZZFOOOOC-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
Cc1cccc(C)c1NC(=O)c1cncc(Br)c1	620469	WHDYRYUWVBWEOL-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
O=C1c2ccccc2-c2c(I)cccc21	1580954	HGAQPEXSDXXSLK-UHFFFAOYSA-N	306.102	3.503	0	50	DHAA	
CCCCOC(=O)c1ccc(NC(=O)c2cccs2)cc1	1886270	ZEASSRSQNWOVTL-UHFFFAOYSA-N	303.383	3.957	0	50	DHAA	
CCOC(=O)c1ccc(OCCOc2ccccc2C)cc1	2815841	NFXHNEGSXRKGMX-UHFFFAOYSA-N	300.354	3.630	0	50	DHAA	
CN1c2ccccc2[C@](O)(C(F)(F)F)[C@@H]1CCc1ccccc1	3884030	ISPQSQMCJJXWFH-DLBZAZTESA-N	321.342	3.888	0	50	DHAA	
O=C(NCCc1ccccc1)Nc1ccccc1Br	13745477	OUIQJFXVQITVGO-UHFFFAOYSA-N	319.202	3.813	0	50	DHAA	
Cc1cc(C)c(C)c(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c1	16606897	PRYHEYPKTRQTQZ-RBUKOAKNSA-N	316.397	3.639	0	50	DHAA	
c1ccc([C@H](Cn2ccnc2)n2cc(C3CCCCC3)nn2)cc1	67712685	BTZYLATZIQVQQC-IBGZPJMESA-N	321.428	3.812	0	50	DHAA	
O=C(CCCc1ccc(Cl)cc1)N[C@H](CO)c1ccccc1	77342870	GQIYXGRGEMCNOK-QGZVFWFLSA-N	317.816	3.513	0	50	DHAA	
CCCc1nc(C(=O)NCc2c(F)cccc2Cl)cs1	91737492	LMDZTKPUKVLZMV-UHFFFAOYSA-N	312.797	3.818	0	50	DHAA	
c1cc(OCCn2ccnc2)cc(-c2cccc3c2OCC3)c1	96139024	YPXYBWKGXMUYOY-UHFFFAOYSA-N	306.365	3.564	0	50	DHAA	
CCn1ccc2cc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)ccc21	97732677	MGJPKRRWBAGIFW-ZWKOTPCHSA-N	304.393	3.947	0	50	DHAA	
Cc1c(-c2ccc(Cl)cc2)[n+](=O)c(-c2ccccc2)cn1O	100593750	JZRWNFXUUCSNTI-UHFFFAOYSA-N	313.764	3.936	0	50	DHAA	
C[C@H](c1ccccc1)N1CCC(NC(=O)C[C@@H]2C=CCC2)CC1	116064542	KNBUJIIDSPCBBR-IAGOWNOFSA-N	312.457	3.685	0	50	DHAA	
O=C(c1ccc(-n2cccn2)cc1)N1CC[C@@H](c2ccccc2)C1	121614189	MEMDTSBDRPPFGB-GOSISDBHSA-N	317.392	3.502	0	50	DHAA	
Cc1cc(C[C@@H](C)NC(=O)Nc2ccccc2C(C)C)n[nH]1	158537659	DPYUSOFPPSVXMX-GFCCVEGCSA-N	300.406	3.594	0	50	DHAA	
CC(C)Cc1noc(CNc2cc(F)ccc2OCC2CC2)n1	190479914	FMRUCNRIVXSTQM-UHFFFAOYSA-N	319.380	3.808	0	50	DHAA	
COc1ccccc1CN(Cc1ncc(C)c(O)c1C)C1CC1	253537164	ZZCWCCCXEYPXAL-UHFFFAOYSA-N	312.413	3.577	0	50	DHAA	
CC[C@H]1CCCC[C@H]1OCC(=O)Nc1c(C(F)F)n[nH]c1C	274536305	RRBHVRJMFNDUTQ-WDEREUQCSA-N	315.364	3.580	0	50	DHAA	
CC(C)Oc1cc(O)ccc1NC(=O)Nc1cc(C(C)C)on1	277613946	YEPXRVDQBZLWCJ-UHFFFAOYSA-N	319.361	3.935	0	50	DHAA	
CCc1cccnc1NC(=O)[C@@H](C)[C@@H]1OCCc2sccc21	295153902	CIMPTZWTLXNXKC-NHYWBVRUSA-N	316.426	3.594	0	50	DHAA	
Cc1cc(F)ccc1-c1ccc(CN(C)CCCC(=O)O)o1	414635100	FWUGDNLHMAUQMK-UHFFFAOYSA-N	305.349	3.691	0	50	DHAA	
Cc1nn(Cc2sccc2Cl)c(C)c1[C@@H]1CCCC(=O)N1	664095732	LIPYSVDLWORAJG-LBPRGKRZSA-N	323.849	3.604	0	50	DHAA	
CSCC(=O)Nc1cc(Cl)ccc1N1CCC[C@H](C)C1	824881607	SEGHCFYUIJIUKG-NSHDSACASA-N	312.866	3.878	0	50	DHAA	
O[C@@H](c1cc(F)ccc1F)C1CCN(Cc2ccco2)CC1	839160698	SFWBFMVIGKHSTG-QGZVFWFLSA-N	307.340	3.503	0	50	DHAA	
C[C@H](Oc1cccc2ccccc12)C(=O)N[C@@H]1CCCC2(C1)N=N2	1875370062	AHMYZXFWGONMCS-DZGCQCFKSA-N	323.396	3.828	0	50	DHAA	
CCC(=O)Nc1cc2nn(-c3ccc(Cl)cc3)nc2cc1C	170982	GJEYRHNTZDSQEG-UHFFFAOYSA-N	314.776	3.731	0	50	DHAA	
O=S(=O)(c1ccccc1)c1ccccc1[C@@H](O)c1ccccc1	293597	VKAZBZPXDKFVLT-IBGZPJMESA-N	324.401	3.601	0	50	DHAA	
CC(=O)c1ccc(OC(=O)c2ccccc2Br)cc1	299737	ROHKIBYXHCXWEO-UHFFFAOYSA-N	319.154	3.871	0	50	DHAA	
S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1	370171	UFVAIRFVUWJLHA-UHFFFAOYSA-N	320.801	3.555	0	50	DHAA	
Cc1cc(C)c(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C)c1	455795	WUTZSEOOFRMNAU-FNORWQNLSA-N	309.365	3.992	0	50	DHAA	
Cc1c(Cl)cccc1N[C@@H](CC(=O)c1ccccc1)C(=O)O	482368	FFZQJBQRNBTWNA-HNNXBMFYSA-N	317.772	3.787	0	50	DHAA	
O=C(COc1cccc2ccccc12)Nc1cccc(C(=O)O)c1	619796	VXBUKKVXBVIXMH-UHFFFAOYSA-N	321.332	3.556	0	50	DHAA	
CCOC(=O)c1cnc(SC)nc1Nc1ccc(Cl)cc1	1394105	RPMSTNFSVDYFLH-UHFFFAOYSA-N	323.805	3.772	0	50	DHAA	
COc1cc(NC(=O)Nc2ccccc2C)cc(OC)c1OC	2908381	YUBPOYYEPHOHMD-UHFFFAOYSA-N	316.357	3.665	0	50	DHAA	
Cc1cc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)no1	3908277	VRCVXGFLMTWPJV-UHFFFAOYSA-N	303.705	3.544	0	50	DHAA	
O=C(c1cccn1-c1ccc(Br)cc1)C(F)(F)F	4014653	XZJLPLHNUOFFPY-UHFFFAOYSA-N	318.092	3.985	0	50	DHAA	
O=C(O)/C(=C\c1ccccc1)NC(=O)c1cccc2ccccc12	4918094	JPXLRHUHJNTQRJ-QGOAFFKASA-N	317.344	3.695	0	50	DHAA	
C[C@@H](NC(=O)NC(=O)c1ccc(Cl)cc1)c1ccccc1	6700737	ABFYMNNRGMZHAM-LLVKDONJSA-N	302.761	3.541	0	50	DHAA	
Cc1ccc(C(=O)CCNc2ccc(N3CCOCC3)cc2)cc1	6849124	FJVBMSBAZRNKSN-UHFFFAOYSA-N	324.424	3.517	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@@H]1CCCN(Cc2ccccn2)C1	12308044	COIROUODGAJQNU-OAHLLOKOSA-N	314.816	3.830	0	50	DHAA	
CCNC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	13631399	XNRZFRGAMZXVFO-UHFFFAOYSA-N	317.776	3.734	0	50	DHAA	
CC(C)COP(=O)(OCC(C)C)[C@@H](O)c1cccnc1	38139236	SQMBJQFEHQCPGX-CQSZACIVSA-N	301.323	3.611	0	50	DHAA	
CN(Cc1cccc(O)c1)Cc1c[nH]nc1-c1ccc(F)cc1	55393184	PRCSPNPVFIUVIS-UHFFFAOYSA-N	311.360	3.553	0	50	DHAA	
Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)C3(C)CC3)CC2)c1	67805695	HIZDTPBNRDHUIT-UHFFFAOYSA-N	323.440	3.891	0	50	DHAA	
CC(C)OCC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1	72151814	QMDNMEHZDHWRJR-GOSISDBHSA-N	318.461	3.638	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(NCc3nc4ccccc4o3)n2n1	72432115	AGYXRCVMXSJQJJ-UHFFFAOYSA-N	321.384	3.914	0	50	DHAA	
O=C(c1cccc(-n2cccn2)c1)N1CC[C@@H]1c1cccs1	77458481	KKIWOSCGGSXKHO-OAHLLOKOSA-N	309.394	3.521	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)Cc2cccnc2)c2cccc(C)c2n1	82107280	IKOGHSARBIQHML-CQSZACIVSA-N	319.408	3.608	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@]12C(=O)CC[C@H]1C2(C)C	101140317	UYJUVLYJGWENSM-FSIPBHDLSA-N	306.446	3.996	0	50	DHAA	
Cc1ccc([C@@H]2CCCCN2C(=O)Nc2cc(C)n(C)n2)cc1	121685365	OCIPBIPEISQHBT-INIZCTEOSA-N	312.417	3.796	0	50	DHAA	
Cc1cc(C(=O)Nc2cnc(-c3ccccc3)nc2)cc(Cl)n1	125674544	FTMKPXDASJEYJJ-UHFFFAOYSA-N	324.771	3.753	0	50	DHAA	
Cc1nc(-c2cccs2)sc1C(=O)N1C[C@H]2CC[C@H]1C2	138369514	BCYUKQWETSNRLY-QWRGUYRKSA-N	304.440	3.805	0	50	DHAA	
CC(C)n1cc([C@H](C)NC[C@H]2CCO[C@@H]2c2ccccc2)cn1	170042467	HFOAEDOXQRFILJ-KVSKMBFKSA-N	313.445	3.892	0	50	DHAA	
c1ccc(-c2nnc(CN3CCCc4ccccc4C3)o2)cc1	171594144	QCIUPJPIDBBCPY-UHFFFAOYSA-N	305.381	3.685	0	50	DHAA	
CCn1nc(C)c(NC(=O)NCc2ccc(C3CC3)cc2)c1C	190110402	AXUWUNFZESHRLG-UHFFFAOYSA-N	312.417	3.719	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)CCc2ccccc2Cl)cs1	214991657	DFXGFRKMWIDRFJ-SNVBAGLBSA-N	308.834	3.915	0	50	DHAA	
Cc1cc(C(=O)Nc2cc(C[C@H](C)C(C)(C)C)n[nH]2)ns1	225536232	YSNXFFIRFBOLRP-VIFPVBQESA-N	306.435	3.652	0	50	DHAA	
CCS[C@H]1CCC[C@@H]1Nc1ccncc1Br	229549677	HPEAAZIHQAZVMS-RYUDHWBXSA-N	301.253	3.930	0	50	DHAA	
CCCn1ncc(CN2CCc3ccc(OC)cc3[C@H]2C)c1C	244601828	DSHPQFINEIFQKY-OAHLLOKOSA-N	313.445	3.729	0	50	DHAA	
Cc1oc2ccccc2c1CN1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21	261837008	IKBZFRRKUAWURK-XYPHTWIQSA-N	313.397	3.959	0	50	DHAA	
Fc1cc(Br)c(OC(F)F)cc1Br	263625324	YSQAJZDOUSIUPV-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
C[C@@H](NCc1c(F)cccc1Cl)c1nnc2n1CCCCC2	315407434	IKJHVYMJBKNILT-LLVKDONJSA-N	322.815	3.648	0	50	DHAA	
CC(C)c1ncsc1C(=O)Nc1ccc(N2CCCC2)cn1	448685545	ZRADELLBFWYSMY-UHFFFAOYSA-N	316.430	3.514	0	50	DHAA	
CCC(CC)[C@H](O)CNCc1cnc(-c2ccccc2F)s1	449156694	OISHKXZGUYAQFS-MRXNPFEDSA-N	322.449	3.836	0	50	DHAA	
Cc1cccc(-n2nc(C3CC3)nc2CCc2cccnc2)c1	584898786	GXNWTPOCTAGHTN-UHFFFAOYSA-N	304.397	3.633	0	50	DHAA	
CC(C)(C(=O)N[C@H]1C[C@H](c2ccccc2)C1)c1cccc(O)c1	1156245850	WFZSEAHXIQNCJT-JCNLHEQBSA-N	309.409	3.732	0	50	DHAA	
CN(CC[C@H]1CCCCO1)C(=O)c1csc2ccccc12	1506402528	JESFDPANKVMQRF-CYBMUJFWSA-N	303.427	3.933	0	50	DHAA	
c1ccc([C@@H]2C[C@H]2c2ccc(=NCCc3ccccn3)[nH]c2)cc1	1875304756	TYYIVAHHOJJEOZ-PMACEKPBSA-N	315.420	3.824	0	50	DHAA	
Cc1ccc(CCNCc2cc3sccc3nc2Cl)nc1	2325750994	BYZYOMLSHLMUPI-UHFFFAOYSA-N	317.845	3.985	0	50	DHAA	
O=C(N[C@@H]1CCC[C@@H](CO)C1)c1cccc(-c2ccccc2)c1	2356142682	CFBZQRZWPICHHX-DNVCBOLYSA-N	309.409	3.635	0	50	DHAA	
CN(c1ccc2cccc(O)c2n1)c1ccc2cccc(O)c2n1	57618	MOWSBSPBYZOYAQ-UHFFFAOYSA-N	317.348	3.962	0	50	DHAA	
COc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1	319471	WMHJSKQIZWRPOI-UHFFFAOYSA-N	309.409	3.937	0	50	DHAA	
CC(C)(C)OC(=O)N1c2cscc2-c2cccnc2[C@H]1O	334521	JCOYKPQFGPDJPY-CYBMUJFWSA-N	304.371	3.556	0	50	DHAA	
CC(C)C(=O)Nc1ccc(NC(=O)C(Cl)(Cl)Cl)cc1	462038	PYRADPOFOKLRJU-UHFFFAOYSA-N	323.607	3.590	0	50	DHAA	
CCn1c(SCc2cccc(C)c2)nnc1-c1ccncc1	532038	GROAMAXNFJJXSK-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
COC(=O)[C@@H](CC(=O)c1ccccc1)c1cccc(Cl)c1	1397565	QTTRBGPAYKCILN-HNNXBMFYSA-N	302.757	3.870	0	50	DHAA	
Fc1c(F)c(Br)c(F)c(Br)c1F	1627115	UCWKDDQEZQRGDR-UHFFFAOYSA-N	307.866	3.768	0	50	DHAA	in-vitro
Cc1cc(O[C@@H](C)C(=O)Nc2nccs2)cc(C)c1Cl	2550108	PPHNMQXOMOCZOI-JTQLQIEISA-N	310.806	3.819	0	50	DHAA	
CCCC[C@H](CC)C(=O)Nc1ccccc1C(=O)NC(C)C	2877443	ASZIYIDSTMXCKL-AWEZNQCLSA-N	304.434	3.980	0	50	DHAA	
CCn1c(/C=C/c2ccc(OC)cc2)nc2ccccc2c1=O	4018957	DJFFAGHQVLCUKM-JLHYYAGUSA-N	306.365	3.595	0	50	DHAA	
Cc1c(C(=O)OC(C)(C)C)c(N)n(Cc2ccccc2)c1C	4198744	IIESIUNVGNNCNR-UHFFFAOYSA-N	300.402	3.691	0	50	DHAA	in-vitro
C[C@@]12c3ccccc3CCN1C(=O)O[C@]2(C)Cc1ccccc1	4745446	QKFVPBUPWYXICK-UXHICEINSA-N	307.393	3.912	0	50	DHAA	
c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)nc1	9049986	MTMHUJSPIXQDRG-UHFFFAOYSA-N	319.349	3.661	0	50	DHAA	
Fc1cccc(CN[C@@H]2CCCc3c2cnn3-c2ccccn2)c1	11937020	DMUOKMPZYLWWEG-QGZVFWFLSA-N	322.387	3.574	0	50	DHAA	
Cc1nc(SCc2ccccc2)[nH]c(=O)c1Cc1ccccc1	12651875	LIYSCBNCRXLCEY-UHFFFAOYSA-N	322.433	3.961	0	50	DHAA	
Brc1ccc(CNc2ccc3c(c2)OCO3)s1	16663152	ITAIINJUXMOBTF-UHFFFAOYSA-N	312.188	3.851	0	50	DHAA	
Cc1ccc(NC(=O)c2csc(Cc3ccccc3)n2)cn1	19840284	IBVLYTSLYUZJDX-UHFFFAOYSA-N	309.394	3.690	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)N(C)[C@@H](C)c3ccon3)cc2c1	55413235	KDRPHFVUDUTQNU-ZDUSSCGKSA-N	309.369	3.673	0	50	DHAA	
CCc1cc([C@@H]2CCCN2C(=O)Nc2cccc(OC)c2)on1	64984972	LOTBVXACOVDOKO-HNNXBMFYSA-N	315.373	3.615	0	50	DHAA	
c1cc(CN2CCOCC2)cc(-c2ccc3ccccc3n2)c1	65506384	ACCJOZBWLRPFLE-UHFFFAOYSA-N	304.393	3.734	0	50	DHAA	
Fc1ccc2[nH]c3c(c2c1)CN(c1nnc(C2CCC2)o1)CC3	95379617	WGZIJBZECCUNCH-UHFFFAOYSA-N	312.348	3.520	0	50	DHAA	
Cc1cccc(-c2cccc(NC(=O)NCC3(CO)CC3)c2)c1	96131810	NONWUUOVQFLZSV-UHFFFAOYSA-N	310.397	3.556	0	50	DHAA	
Cc1ccc(C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2C)cc1	101626528	CCBJOSXASWBFCH-SUMWQHHRSA-N	311.356	3.502	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)CC(=O)N1CCc2ccccc2[C@H]1C	131491219	IAYHEZPRLIMDSJ-SWLSCSKDSA-N	311.429	3.666	0	50	DHAA	
C[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cn1	175789345	IIJYOCLGWJZJLF-DOMZBBRYSA-N	300.789	3.753	0	50	DHAA	
O=C(C1=CCCCC1)N1CCC[C@@H]1C[C@@H](O)c1cccs1	188314667	NMXHWUZOSUBLDU-HUUCEWRRSA-N	305.443	3.663	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N(C)C[C@@H]3CCCNC3)c2)c1	223870710	KBPBDJCBMYKLIU-QGZVFWFLSA-N	322.452	3.734	0	50	DHAA	
C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	241588030	OZAGZCKYFZWKRO-CZUORRHYSA-N	310.397	3.645	0	50	DHAA	
Cc1[nH]c2c(C(=O)N(C)CCC[C@H]3CCCO3)cccc2c1C	244734828	NMMPEDUTIAIZFK-HNNXBMFYSA-N	314.429	3.816	0	50	DHAA	
CCN(C(=O)c1cccc([C@@H]2CCOC2)c1)c1cccc(F)c1	270506554	NNSNOBOFKASJQA-MRXNPFEDSA-N	313.372	3.996	0	50	DHAA	
Cc1cncc(C(=O)N[C@@H]2CC(C)(C)Oc3cc(F)ccc32)c1	332280021	BIXHUUJWHHNKFO-OAHLLOKOSA-N	314.360	3.561	0	50	DHAA	
CC(C)Cn1ncc(NC(=O)CCc2cncs2)c1C(C)C	344596296	PAQHPRBJRRLMKZ-UHFFFAOYSA-N	320.462	3.690	0	50	DHAA	
O=C(c1coc(C2CCCCC2)n1)N1CCC[C@H]1[C@@H]1CCCO1	408085544	APPVQFQEXLXJJX-HOTGVXAUSA-N	318.417	3.506	0	50	DHAA	
CC(C)[C@@H]1OCC[C@@H]1C(=O)Nc1cnccc1-c1ccccc1	408514523	KSCSHSWJLIZBGF-WMZOPIPTSA-N	310.397	3.748	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)N[C@@H]2CCC[C@@H]2CCC(C)C)CC1	679969961	VRICRVMXRGCHKK-BRWVUGGUSA-N	310.482	3.802	0	50	DHAA	
COc1cccc([C@@H](C)N(C)CC(C)(C)CN2CCCC2)c1	1506409003	UWRCURFYIWGODU-MRXNPFEDSA-N	304.478	3.810	0	50	DHAA	
CCCSCc1nnc2sc(-c3ccc(OC)cc3)nn12	1772491252	DBEOZTIXVCYMGW-UHFFFAOYSA-N	320.443	3.505	0	50	DHAA	
Oc1cc(C2CCN(Cc3ccc(Cl)s3)CC2)ccn1	1772806048	YBTSIFVFUYWPKV-UHFFFAOYSA-N	308.834	3.882	0	50	DHAA	
Cc1ccc2c(NCCc3cn(C)cn3)ccnc2c1Cl	2325857845	RHEBOWMUAFLGHK-UHFFFAOYSA-N	300.793	3.585	0	50	DHAA	
CSc1cc(C(=O)O[C@H](C)c2nc3ccccc3[nH]2)co1	2325874255	FXPUEJUJNKWKIA-SECBINFHSA-N	302.355	3.796	0	50	DHAA	
C[C@@H]1CN(C(=O)C2c3ccccc3Oc3ccccc32)C[C@@H](C)O1	117290	AKLWSBPQVVQGOO-ZIAGYGMSSA-N	323.392	3.560	0	50	DHAA	
CC(C)(C)[C@H]1CCc2c(sc3ncn4c(S)nnc4c23)C1	442859	MUUGSJVDJUNHBI-QMMMGPOBSA-N	318.471	3.779	0	50	DHAA	
Clc1cccc(Cl)c1Cn1nnc(-c2ccccc2)n1	459595	ZJHWAGADJIFYBK-UHFFFAOYSA-N	305.168	3.695	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)N[C@@H](C)c1ccncc1	611006	MNSKNBLSUKAVPG-JTQLQIEISA-N	305.765	3.626	0	50	DHAA	
O=C(/C=C/c1c(F)cccc1Cl)Nc1ccc2c(c1)OCO2	2773516	CSTYAOSSVJPVCY-FNORWQNLSA-N	319.719	3.860	0	50	DHAA	
Cc1cc(C)c(NC(=O)C(=O)NCCC2=CCCCC2)c(C)c1	2994114	MPAUFBXSMDUAPS-UHFFFAOYSA-N	314.429	3.557	0	50	DHAA	
C[C@@H](CNC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccccc1	7775538	DBOKJTJQMCQRAX-AWEZNQCLSA-N	305.381	3.610	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	12138456	NYQDNLYSIZFPCI-UHFFFAOYSA-N	302.418	3.735	0	50	DHAA	
Cc1cccc(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)c1	12191772	GJDZCAMYRFSXQG-GOSISDBHSA-N	312.388	3.851	0	50	DHAA	
CCCN1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)CC1	13326015	OTXZBLQXZJEXDX-UHFFFAOYSA-N	315.244	3.598	0	50	DHAA	
Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2ccccc2C)n1	13942650	BXXRYTFFPWFASF-ZDUSSCGKSA-N	301.415	3.521	0	50	DHAA	
CCSc1ccccc1NC(=O)CCc1c(C)nn(C)c1C	55704033	PNFTYKTXUMDGNV-UHFFFAOYSA-N	317.458	3.720	0	50	DHAA	
CCc1nc2cc(-c3ccccc3CN3CCOCC3)ccc2o1	65427948	VMFONPXQVVCVAX-UHFFFAOYSA-N	322.408	3.889	0	50	DHAA	
CSCc1ccc(C(=O)N2CC[C@H]2c2ccc(F)cc2)o1	65459026	BJELUCJHDVTUCK-AWEZNQCLSA-N	305.374	3.869	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC3(CCNCC3)CC2)cc1Cl	67772334	LJDFDOGTQYBOMV-UHFFFAOYSA-N	320.864	3.644	0	50	DHAA	
Cc1nn(C)c2c1[C@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2	72117690	MXGMJGGIUISRII-VIFPVBQESA-N	310.184	3.509	0	50	DHAA	
CN(Cc1cnn(-c2ccccc2)c1)C[C@H]1CCOC(C)(C)C1	72133130	LYLREBBJNLDOTL-INIZCTEOSA-N	313.445	3.509	0	50	DHAA	
Fc1cccc(CN2CCN(Cc3ccc4occc4c3)CC2)c1	72163262	VFMKKTFTQZZVRZ-UHFFFAOYSA-N	324.399	3.890	0	50	DHAA	
C[C@H](c1ccc(C(=O)N(C)Cc2ccoc2)o1)N1CCCCC1	97307828	BTHGKWKOMGXPGJ-CQSZACIVSA-N	316.401	3.692	0	50	DHAA	
Oc1ccc2cc(CN3CCC[C@@H](CN4CCCC4)C3)ccc2c1	97785520	YROUJKKLHYWXNS-SFHVURJKSA-N	324.468	3.853	0	50	DHAA	
O=[n+]1c2c(n(O)c(-c3ccccc3)c1-c1ccccc1)CCCC2	136501217	ZFTDYHLTTKMSCW-UHFFFAOYSA-N	319.384	3.853	0	50	DHAA	
O[C@@H](CNc1ncnc2sccc12)c1ccc(Cl)c(F)c1	170057308	QGSGHQFVMFTHEL-LBPRGKRZSA-N	323.780	3.629	0	50	DHAA	
CCc1nn(C)c(Cl)c1CN1CC[C@H]1c1ccc(F)cc1	215677812	LRJGONZBRJJSTL-HNNXBMFYSA-N	307.800	3.722	0	50	DHAA	
CC(C)N(Cc1csc([C@@H]2CCCO2)n1)[C@@H]1CCCC[C@H]1O	239654517	BODNXNGDKXODRO-OAGGEKHMSA-N	324.490	3.509	0	50	DHAA	
CC[C@H](C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(C)cc1	244828552	TYGPEXZRJYGQCT-UAGQMJEPSA-N	315.413	3.858	0	50	DHAA	
C[C@@H]1C2=C([C@H]3CC[C@H]2C3)[C@H](C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	253590066	BVKOIAAHCMACRW-JGNSAKODSA-N	321.420	3.805	0	50	DHAA	
NC1(c2noc(/C=C/c3cccc(C(F)(F)F)c3)n2)CCC1	261864507	URGQTQAGNSIQQA-AATRIKPKSA-N	309.291	3.597	0	50	DHAA	
Fc1ccc(Br)c(Br)c1OC(F)F	263624012	MPGJFHAWEWITMX-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CCc1c(C(=O)N[C@H]2CCOC(C)(C)C2)oc2ccccc12	296515740	MIIQFRZQPHEEMV-LBPRGKRZSA-N	301.386	3.683	0	50	DHAA	
CC(C)[C@H]1OCC[C@@H]1C(=O)Nc1cnccc1-c1ccccc1	408514521	KSCSHSWJLIZBGF-FUHWJXTLSA-N	310.397	3.748	0	50	DHAA	
CCC[C@@H](C)NC(=O)N(C)Cc1c[nH]nc1-c1ccc(F)cc1	426495842	QGCVDRIQRHOVGJ-GFCCVEGCSA-N	318.396	3.546	0	50	DHAA	
Cc1nccn1CC[C@@H](C)NC1(Cc2ccc(Cl)cc2)CC1	534658905	UFTBJYFXYJLTQU-CQSZACIVSA-N	317.864	3.988	0	50	DHAA	
Oc1cccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)c1	621436174	NGYJTGSSRUQENM-WOJBJXKFSA-N	314.473	3.621	0	50	DHAA	
Fc1ccc(OC(F)F)c(CO[C@H]2CCCc3c[nH]nc32)c1	664016159	NNFFFEZUCDBSEB-ZDUSSCGKSA-N	312.291	3.744	0	50	DHAA	
Cc1ocnc1C(=O)NCC[C@@H](c1ccccc1)c1ccco1	670454896	NXWZHGHDBXFDRQ-HNNXBMFYSA-N	310.353	3.528	0	50	DHAA	
COc1ncc(CN2CCCCC[C@@H]2c2cccc(F)c2)cn1	824851805	IOUIYKWPSCIKDQ-QGZVFWFLSA-N	315.392	3.742	0	50	DHAA	
CCOc1cc(F)cc([C@H]2Nc3ccc(C)cc3C(=O)N2C)c1	877853398	HBFDYYYJPOIHAH-KRWDZBQOSA-N	314.360	3.729	0	50	DHAA	
COc1ccc(-c2ccc(C(=O)N3CC=C[C@@H]3C(C)C)o2)cc1	952978020	PLMMRRSIPJMYMD-MRXNPFEDSA-N	311.381	3.992	0	50	DHAA	
CCc1ncoc1C(=O)N(c1cnc2ccccc2c1)C(C)C	1262794728	OJCKZUBQDZCTSX-UHFFFAOYSA-N	309.369	3.840	0	50	DHAA	
Cc1nn(C)cc1CNc1ccc(-c2cn3ccccc3n2)cc1	1461076250	OTCRSGWNEWZLPU-UHFFFAOYSA-N	317.396	3.655	0	50	DHAA	
Cc1cccc(C)c1OC1CN(CCOCc2ccccc2)C1	1506400034	SNDIGMDGDPYABY-UHFFFAOYSA-N	311.425	3.583	0	50	DHAA	
COC(=O)c1nc(-c2ccc(C)cc2)oc1NCc1ccco1	2050024975	LHTQOWDNHUWSRA-UHFFFAOYSA-N	312.325	3.642	0	50	DHAA	
Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1C	236434	PYXYRQWVSVUEOF-UHFFFAOYSA-N	304.353	3.995	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl	279281	CLOAXCIPFMCRNI-UHFFFAOYSA-N	310.224	3.988	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1C	357200	ZXPRSEABWUIJCK-HNNXBMFYSA-N	318.417	3.641	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2ccccc2C)cc1Cl	363211	SDKYPIJGIUFODW-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CSc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1	529079	JQSOSGFKQRFOED-UHFFFAOYSA-N	314.454	3.857	0	50	DHAA	
CCn1c(SCc2cccc(C)c2)nnc1-c1cccnc1	531830	AZQZOVKXUOYNAZ-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
O=C(COc1ccccc1)Nc1ccc(N2CCCCC2)cc1	1206018	UAODJFUYIYCPEP-UHFFFAOYSA-N	310.397	3.694	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2O)on1	3908594	XVYBJQNWNSMBOC-UHFFFAOYSA-N	316.263	3.578	0	50	DHAA	
C[C@H](CCc1ccccc1)N1C(=S)N[C@@H]2C=C(Cl)C=C[C@@H]21	5560083	DGQPNDLUJBWOAD-WQVCFCJDSA-N	318.873	3.628	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	12404396	FFXZGHZAWYPYGL-LBPRGKRZSA-N	314.360	3.606	0	50	DHAA	
C[C@@H](CN1CCC(n2cc(C3CC3)nn2)CC1)c1ccccc1	23479246	PGMDQVZZUNFWOR-HNNXBMFYSA-N	310.445	3.596	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2cc(F)ccc2C)c1	55060705	IQATYHVLGUJGRT-AWEZNQCLSA-N	300.377	3.541	0	50	DHAA	
CCOc1ccccc1N1CCN(Cc2ccc(F)cc2)CC1	55542992	RUJFKHZFIFEBAM-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
COc1ccc(-c2cc(CNC3Cc4ccccc4C3)no2)cc1	65403591	YXHNWRABBUFGTC-UHFFFAOYSA-N	320.392	3.607	0	50	DHAA	
CCCCc1nc(-c2nccn2[C@H](C)c2nccs2)c[nH]1	67772645	ZJHCNZMTHZFBMI-LLVKDONJSA-N	301.419	3.682	0	50	DHAA	
Cc1cccc([C@H](CNC(=O)c2sccc2Cl)N(C)C)c1	67974062	SGSNSWSQHFSUQZ-AWEZNQCLSA-N	322.861	3.743	0	50	DHAA	
O=S(=O)(O)CCCN1c2ccccc2Sc2ccccc21	71186795	ONVGBCNKVCPJCI-UHFFFAOYSA-N	321.423	3.567	0	50	DHAA	in-vitro
Cc1ccc2c(C)c(C(=O)N3CCOC4(CCCC4)C3)oc2c1	91585603	MTTWRWZBAPPEFP-UHFFFAOYSA-N	313.397	3.835	0	50	DHAA	
CC[C@H](NC(=O)c1sc(C(C)C)nc1C)c1ccncc1	91587469	RTAHNJSCGUFWGM-ZDUSSCGKSA-N	303.431	3.851	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2cc(C(C)(C)C)n[nH]2)no1	97631930	PBLYODMZUPVABM-OAHLLOKOSA-N	302.422	3.731	0	50	DHAA	
Cn1ncc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc21	144968880	ISZVIYGCASWHFG-UHFFFAOYSA-N	303.724	3.618	0	50	DHAA	in-vitro
Fc1cc(CCNc2ncnc3ccccc23)cc(F)c1F	170593345	NYBLAVKWGPPQAM-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
CC(C)=CCNC(=O)COC(c1ccccc1)c1ccccc1	170611360	DAYAIRMOMSUFIK-UHFFFAOYSA-N	309.409	3.875	0	50	DHAA	
C1CCC([C@@H]2CCCCCN2Cc2nnc3n2CCCC3)CC1	242183893	XCTPMNQVBYSZRR-KRWDZBQOSA-N	316.493	3.939	0	50	DHAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1cccc2cccnc12	242302386	YSEDTRIIHSNJFJ-JQHSSLGASA-N	324.424	3.541	0	50	DHAA	
Cc1ccc(F)c(C(=O)N(C)C2CCSCC2)c1Cl	244742002	OAIUXRXPUAPWHN-UHFFFAOYSA-N	301.814	3.755	0	50	DHAA	
Cc1cnc([C@H](C)NC(=O)NC[C@@H]2C[C@H]2c2ccccc2)s1	246732200	VTPIKJWXQZJNDE-QEJZJMRPSA-N	315.442	3.615	0	50	DHAA	
O=C(O)c1ccc(CN[C@H]2CC[C@@H](Cc3ccccc3)C2)cc1	263392246	FPXVDRPGIWGDFG-HKUYNNGSSA-N	309.409	3.886	0	50	DHAA	
Cc1c(Cl)cncc1NC(=O)NC[C@@H]1CCOC2(CCC2)C1	333572095	YGZCIQYAAXYSCS-GFCCVEGCSA-N	323.824	3.514	0	50	DHAA	
CN(C(=O)c1cccc2nccnc12)C1C2CC3CC(C2)CC1C3	347691374	YUEPPRPEMXSVEU-UHFFFAOYSA-N	321.424	3.527	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)ns1	360939528	XWTTVEDRSOWJLZ-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
CN(CC[C@H](O)c1ccccc1)Cc1ccc2c(ccn2C)c1	823709312	XKZUZOYKLYXCAX-FQEVSTJZSA-N	308.425	3.734	0	50	DHAA	
C[C@@H](O)CC(C)(C)CNc1ccc(-c2c(F)cccc2F)nn1	892670918	ZTBMDKGXAVRHGF-LLVKDONJSA-N	321.371	3.631	0	50	DHAA	
CCCn1c(SCc2cocn2)nnc1-c1cccc(C)c1	952991944	FOAACWWGEYUDJD-UHFFFAOYSA-N	314.414	3.944	0	50	DHAA	
Cc1cc(CNc2n[nH]c(C)c2C)c(Br)cc1F	1203714286	CSZMYJOIUJSBAH-UHFFFAOYSA-N	312.186	3.849	0	50	DHAA	
C[C@H](C1CC1)n1nccc1NC(=O)c1ccc(F)c2cccnc12	1346787234	JHWKVIAZOPPDDW-LLVKDONJSA-N	324.359	3.794	0	50	DHAA	
Cc1cc(CCC(=O)N(c2cnc3ccccc3c2)C(C)C)on1	1875276143	VMBQZTLGUXCWKN-UHFFFAOYSA-N	323.396	3.905	0	50	DHAA	
O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CC[C@H]2C[C@@H]21	1875313592	QKPSIMBSTWXSCY-RDJZCZTQSA-N	321.424	3.511	0	50	DHAA	
CN(C)Cc1cc(NCc2ccnc3[nH]ccc23)ccc1Cl	2325738064	XNJDOYJNMZYXAX-UHFFFAOYSA-N	314.820	3.890	0	50	DHAA	
COc1ccc2cc(C(=O)OCc3ccncc3C)ccc2c1	2325855239	NWEFTDLHLVIDDV-UHFFFAOYSA-N	307.349	3.909	0	50	DHAA	
Cc1nc2ccccc2n1CC(=O)N(c1ccccc1)C(C)C	99285	MLYQWXHBMAIDRN-UHFFFAOYSA-N	307.397	3.786	0	50	DHAA	
COc1cccc([C@H]2C[C@H](c3cccc(F)c3)n3ncnc3N2)c1	222438	QMCGZNBPJBEYMU-IAGOWNOFSA-N	324.359	3.572	0	50	DHAA	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCCC1	235794	KZRSOOWCZWWTHH-UHFFFAOYSA-N	301.411	3.528	0	50	DHAA	
CCCC(=O)Nc1ccc(I)cc1CC	342351	GPXQLKIYEQDBMT-UHFFFAOYSA-N	317.170	3.592	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	621524	SJNFWONSYYVACZ-PELKAZGASA-N	303.189	3.682	0	50	DHAA	
FC(F)(F)c1nnc2sc(-c3cccc(Cl)c3)nn12	4487452	GAFIJOXYVDTGLX-UHFFFAOYSA-N	304.684	3.525	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1C	4656556	ZXPRSEABWUIJCK-OAHLLOKOSA-N	318.417	3.641	0	50	DHAA	
CCOC(=O)C1CCN(CCC(C)(C)c2ccc(C)o2)CC1	6682021	CMTHIOSXRDMGAT-UHFFFAOYSA-N	307.434	3.531	0	50	DHAA	
CC(=O)N1N=C(c2cccc(O)c2)C[C@H]1c1ccc(Cl)cc1	6730092	OEWQHGAXZJHYRQ-KRWDZBQOSA-N	314.772	3.743	0	50	DHAA	
O=C(c1ccco1)N1CCC[C@H](CCc2ccccc2F)C1	11872932	ULNJYDIPGLRETF-CQSZACIVSA-N	301.361	3.904	0	50	DHAA	
CC[C@H](C)C(=O)NC[C@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	12247846	ZXZRTIGWPMMUJW-GOEBONIOSA-N	324.424	3.523	0	50	DHAA	
CCN1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)CC1	19536562	KUZPLZGTCFVSOM-UHFFFAOYSA-N	321.468	3.952	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc(Cl)cc1	72140604	YDGIHORUIABLAF-GFCCVEGCSA-N	303.793	3.766	0	50	DHAA	
O=C(c1ccc(Oc2ccccc2)o1)N1CC(c2cccnc2)C1	72161130	RVVJUTRNEMYRQH-UHFFFAOYSA-N	320.348	3.707	0	50	DHAA	
Cc1nc(CN2CCC(c3nc4c(C)cccc4[nH]3)CC2)co1	72162327	VHHNSKPPMHMJPT-UHFFFAOYSA-N	310.401	3.547	0	50	DHAA	
CC(C)Cc1cc(C(=O)NCCSC2CCCCC2)on1	92001358	FLHYGOZLYNGZDD-UHFFFAOYSA-N	310.463	3.669	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2nc3ccccc3[nH]2)c(C)s1	97522074	AJUCJKMNLPUNAA-SNVBAGLBSA-N	300.431	3.829	0	50	DHAA	
O=C1OCC2(CCN(Cc3ccc(C4CCCC4)s3)CC2)O1	97528971	HFTFEDRZOXBWMI-UHFFFAOYSA-N	321.442	3.907	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	101458669	WIGFLPLDFXLMGI-UGQVUOCMSA-N	315.413	3.804	0	50	DHAA	
CC(C)[C@@H](CNCc1cnn(C(C)(C)C)c1)Nc1ccccc1	118449294	OWPQJXWAMDZQOM-GOSISDBHSA-N	314.477	3.864	0	50	DHAA	
CN(C[C@@H]1CCCCO1)C(=O)C1(c2ccc(Cl)cc2)CCC1	119472447	YAEOIRJMSOPXJT-INIZCTEOSA-N	321.848	3.789	0	50	DHAA	
CN(C)c1ccncc1CN[C@@H]1CC(C)(C)Oc2ccccc21	185212408	PCQHALIQVZPCII-MRXNPFEDSA-N	311.429	3.540	0	50	DHAA	
CC(C)(C(=O)O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1	321280447	NLAGDADNLFWGKG-MDWZMJQESA-N	309.365	3.701	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)NCc1cnc2ccccc2c1	426361324	ZZNPHALUXDKSSL-KRWDZBQOSA-N	309.413	3.875	0	50	DHAA	
C[C@H](c1ccc(-c2nc(C(=O)O)cs2)cc1)N1CCCC1	534648002	ILEBAWASJGVXLC-LLVKDONJSA-N	302.399	3.665	0	50	DHAA	
C[C@@H](CNC(=O)N[C@H](C)c1ccc(Cl)cc1)c1ccncc1	655646364	STJZEGNOFTUYGE-QWHCGFSZSA-N	317.820	3.899	0	50	DHAA	
O=C(NCc1cccc(O)c1)[C@H]1CCC[C@@H]1Cc1ccccc1	668713053	GNUOBIQBMAHAHQ-MJGOQNOKSA-N	309.409	3.667	0	50	DHAA	
CCn1ncc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c1C	874820187	BJMXOPFXXNNALE-SNVBAGLBSA-N	303.431	3.650	0	50	DHAA	
CCCN1C[C@@H]2CC[C@H]1CN(Cc1ccccc1OC(F)F)C2	1073332426	JKWGDWDWEPHRJO-ZBFHGGJFSA-N	324.415	3.594	0	50	DHAA	
O=C(Nc1cncc(C(F)(F)F)c1)c1csc(C2CC2)n1	1350539924	WHABVDNJYBUSEU-UHFFFAOYSA-N	313.304	3.687	0	50	DHAA	
COc1ccc(-c2c(C)nn3cccnc23)c2ccc(C)nc12	1506427770	NHXDRNGRUWXGKK-UHFFFAOYSA-N	304.353	3.570	0	50	DHAA	
C[C@H]1c2ccccc2C[C@H]1NC(=O)NC[C@@H]1CCC[C@@H](F)C1	1775984745	LDTHMGJDGFUYHP-TZDHZFECSA-N	304.409	3.542	0	50	DHAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(-c2ccccn2)cc1	1857681959	KHJSZTCEQPPHDS-TYPHKJRUSA-N	322.452	3.874	0	50	DHAA	
C[C@H]1CCC(=O)N1c1ccc(-n2ccnc2-c2cnsc2)cc1	1857707649	XMYYYOBZVGRYHA-LBPRGKRZSA-N	324.409	3.511	0	50	DHAA	
O=C(NCc1ccsn1)Nc1ccc(Cl)c2ncccc12	2325865225	SMYWXJPBEBMRFH-UHFFFAOYSA-N	318.789	3.666	0	50	DHAA	
Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1	73597	IRTWPKFNFCJFGX-UHFFFAOYSA-N	310.382	3.971	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1	74040	WXVYBTZUQYOYJD-UHFFFAOYSA-N	309.822	3.571	0	50	DHAA	
Sc1nnc(Cc2c[nH]c3ccccc23)n1Cc1ccccc1	264339	BDKIFTXJIQUPHX-UHFFFAOYSA-N	320.421	3.687	0	50	DHAA	
Cc1cnc(NC(=O)CSc2nc3ccccc3s2)s1	470729	QORTVYUBWJTTHJ-UHFFFAOYSA-N	321.452	3.792	0	50	DHAA	
O=Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1	1060176	HFPSMZWUSHRCIV-UHFFFAOYSA-N	324.163	3.823	0	50	DHAA	
CCOc1ccc(/C=C2\SC(=O)N(CC)C2=O)c(OCC)c1	1181388	WOPQWPOHOIOJGJ-ZROIWOOFSA-N	321.398	3.540	0	50	DHAA	
Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)no1	2602330	XLHDNKSQHZDGSN-UHFFFAOYSA-N	303.705	3.544	0	50	DHAA	
O=C(Nc1nnc(C2CC2)s1)c1cccc(Cl)c1Cl	2627248	YUXZHKBTHDEEIK-UHFFFAOYSA-N	314.197	3.975	0	50	DHAA	
CCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccccc1	5545801	GITSUFDWVXVRTK-CQSZACIVSA-N	307.397	3.672	0	50	DHAA	
CC(=O)[C@@H]1CCCN(C(=O)c2oc3c(C)c(C)ccc3c2C)C1	15075417	PGUVCYPFLQJOHQ-OAHLLOKOSA-N	313.397	3.799	0	50	DHAA	
CC(C)(C)NCCOCCOc1ccc(Cl)cc1Cl	15659039	WJJVRRCQCTVSOC-UHFFFAOYSA-N	306.233	3.777	0	50	DHAA	
CCOc1ccccc1NC(=O)N1CCC[C@H]1c1cc(C)no1	47338796	BNFPFOUMZFUZHU-AWEZNQCLSA-N	315.373	3.751	0	50	DHAA	
Cc1[nH]c2ccccc2c1CN1CCN(c2ccc(F)cc2)CC1	55543385	POSUDKVKSYHVKM-UHFFFAOYSA-N	323.415	3.938	0	50	DHAA	
CCOCCOc1ccccc1-c1nc(-c2ccccc2)n[nH]1	65500726	ZUYYKYUOWPAWEQ-UHFFFAOYSA-N	309.369	3.554	0	50	DHAA	
CCn1cc(CN(C)Cc2nc(-c3ccccc3C)oc2C)cn1	71768030	VKOHCMIHIJZSFY-UHFFFAOYSA-N	324.428	3.807	0	50	DHAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@H]1C=C[C@H]2CC1	100610823	ICSOSXBQUWNACL-WBRVRECLSA-N	322.191	3.695	0	50	DHAA	
Cn1ccc2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc21	170625712	GZSQPKCZAJAFFF-UHFFFAOYSA-N	317.392	3.851	0	50	DHAA	biogenic
CCO[C@@H](C)c1nc(-c2ccc3c(c2)CCC(=O)N3)cs1	174101516	FALUISUWYHCVOL-JTQLQIEISA-N	302.399	3.792	0	50	DHAA	
Cc1cc(NCc2ccccn2)cc(N2CCN(C(C)C)CC2)c1	191679102	UYPFWRLBWYAESE-UHFFFAOYSA-N	324.472	3.533	0	50	DHAA	
Cc1ccc(C)c(CC(=O)N[C@H](C)c2nc(C)sc2C)c1	221285730	MQDZYYXNRBSIAK-GFCCVEGCSA-N	302.443	3.797	0	50	DHAA	
C[C@H](NC1(c2ccccc2Br)CC1)c1cnccn1	225552564	LGOGGVUBIIFLTP-NSHDSACASA-N	318.218	3.579	0	50	DHAA	
CC[C@@H]1CN(C(=O)N[C@H](c2ccccc2)C2CCC2)C[C@@H](C)O1	230210275	LICGSFDNPHPSNU-ZTFGCOKTSA-N	316.445	3.737	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCCCC[C@H]1c1ccncc1	247803327	HGUZONOSXCKJFL-ZACQAIPSSA-N	310.397	3.922	0	50	DHAA	
COc1ccc([C@H]2CCCN2CC2CCC(=O)CC2)c(OC)c1	253427819	HAOQESUIAYUSIO-GOSISDBHSA-N	317.429	3.600	0	50	DHAA	
Cc1cnc(CN2CCCC[C@@H]2c2nnc(C3CCC3)o2)s1	286072368	CYDSXZCXRHADAG-CYBMUJFWSA-N	318.446	3.829	0	50	DHAA	
COc1ccc(C[C@H](C)N[C@@H](C)Cc2ccccc2)cc1OC	320571084	QHQBHDHZRNEONH-HOTGVXAUSA-N	313.441	3.856	0	50	DHAA	
Cc1ncc(CNC(=O)c2cc3cc(F)ccc3s2)s1	346021771	CCAKLJKBZSDNPY-UHFFFAOYSA-N	306.387	3.735	0	50	DHAA	
Cc1nccn1[C@H](C)CC(=O)NCc1ccc2sccc2c1	670469146	CDXKNXNOQVSTEX-GFCCVEGCSA-N	313.426	3.674	0	50	DHAA	
COc1cc(F)cc(C[C@@H](C)N[C@H](C)c2cc(OC)ccn2)c1	926555341	NFSZFHNZYVWSSH-CHWSQXEVSA-N	318.392	3.520	0	50	DHAA	
CC[C@@H](c1ccccc1)N1CCC[C@H](CN=S(C)(C)=O)C1	952994144	VLSUNPHSEASGTC-WBVHZDCISA-N	308.491	3.577	0	50	DHAA	
CCCc1cc(C(=O)Nc2ccc(OC(C)C)cc2)cc(O)n1	1333373084	OVXIEBPCCXONOX-UHFFFAOYSA-N	314.385	3.779	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3cc(C)cc(C)c3)C[C@@H]21	1704343388	BRWCOUHLYPPQME-HHXXYDBFSA-N	316.445	3.708	0	50	DHAA	
O=C(Nc1ccc2ccccc2c1)[C@@H]1CC2(CO1)CC(F)(F)C2	1875352504	JSQVMEPLCQCZFD-HNNXBMFYSA-N	317.335	3.983	0	50	DHAA	
Cc1ccc(CN2CCC3(CCC(CC(=O)O)CC3)CC2)cn1	2325777184	KYQXQOLRUXRXPK-UHFFFAOYSA-N	316.445	3.637	0	50	DHAA	
C[C@@H]1CCc2ncccc2N1C(=O)Cc1c[nH]c2ccc(F)cc12	2325814338	GODMDXWZUKIENN-GFCCVEGCSA-N	323.371	3.612	0	50	DHAA	
Cc1cc(Oc2ccncc2)ccc1NCc1cnc(C)n1C	2325859156	PTTYOFUIOMAJIL-UHFFFAOYSA-N	308.385	3.836	0	50	DHAA	
COc1c(CNCc2cc(O)ccc2Cl)ccc2[nH]ccc12	2325869903	AVAGGCJDWFICMI-UHFFFAOYSA-N	316.788	3.825	0	50	DHAA	
COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(C)(C)C	155469	RAWGUVGRNRPSDG-UHFFFAOYSA-N	323.392	3.789	0	50	DHAA	
COC(=O)c1cc(C)c2c(=O)c(Oc3ccccc3)c(C)oc2c1	407431	MBJBHHBDTIYVED-UHFFFAOYSA-N	324.332	3.989	0	50	DHAA	
Cc1cc(Cl)ccc1OCc1nc(-c2ccncc2)no1	436171	JDNSQAUIQPITFT-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(N)=O	437873	ZEXCPAQZYVZASC-UHFFFAOYSA-N	322.817	3.624	0	50	DHAA	
CCOC(=O)C1CCN(C2CCC(c3ccccc3)CC2)CC1	757712	HQXBECAWTDIMAM-UHFFFAOYSA-N	315.457	3.988	0	50	DHAA	
COC(=O)c1c(-c2ncc(C(F)(F)F)cc2Cl)noc1C	1401104	XOKDKRGZTVHEIN-UHFFFAOYSA-N	320.654	3.504	0	50	DHAA	
COc1ccc(C(=O)NCC2(C)C3CC4CC(C3)CC2C4)cc1	2668670	NEWHACLFPSFQRT-UHFFFAOYSA-N	313.441	3.887	0	50	DHAA	
CCCCOC(=O)Nc1nnc(CCc2ccccc2)s1	2903755	SRHFDBQPTVZCCZ-UHFFFAOYSA-N	305.403	3.672	0	50	DHAA	
COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1	4031451	ZPCYSKLIRQUUEZ-QUCCMNQESA-N	320.392	3.565	0	50	DHAA	
C1CCC2(C1)O[C@@]1(CCCO1)C1(CCCC1)O[C@@]21CCCO1	5494828	VLHHBTNLCXVBRY-ROUUACIJSA-N	308.418	3.672	0	50	DHAA	
Cc1ccc(C(=O)NC2CCCC2)cc1NC(=O)c1ccccc1	12866102	BYAFOPJUNQYJMG-UHFFFAOYSA-N	322.408	3.920	0	50	DHAA	
Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)[C@@H](O)CC(C)(C)O2	12891401	BRGFMNKRRCZOMB-HNNXBMFYSA-N	314.381	3.575	0	50	DHAA	biogenic
CCOc1ccc(CN2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1	19842303	IFKBWBBKZKEALA-PKOBYXMFSA-N	316.489	3.782	0	50	DHAA	
O=C(Cn1c([C@@H]2CCCO2)nc2ccccc21)Nc1ccccc1	32498008	JEVCBLKGWYGMLT-KRWDZBQOSA-N	321.380	3.527	0	50	DHAA	
Cc1cncc(C(=O)N(C)CCCOc2c(C)cccc2C)c1	55242978	ZIRKWSMHPDFNHO-UHFFFAOYSA-N	312.413	3.548	0	50	DHAA	
CC[C@@H](C)N(C(=O)Cc1ccc2c(c1)OCO2)C1CCCC1	55327989	AERLESVMHKFQSO-CYBMUJFWSA-N	303.402	3.528	0	50	DHAA	
CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)c1c(C)n[nH]c1C	55341168	QKBSLLKVBSXDDF-INIZCTEOSA-N	315.417	3.649	0	50	DHAA	
Clc1ccc2nc(N3CCC[C@H](c4ccn[nH]4)C3)ccc2c1	67694715	DYCMUEWLEWRHJC-ZDUSSCGKSA-N	312.804	3.995	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1ccc([C@H]2CCCO2)s1	71278708	BKJJHPKEGIFRKL-OAHLLOKOSA-N	306.431	3.836	0	50	DHAA	
Cc1csc(N2CCC[C@@H](COc3ccc(F)cc3)C2)n1	77565644	REIJLFMQIDGAJQ-CYBMUJFWSA-N	306.406	3.886	0	50	DHAA	
CCCn1ncc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)c1C	82106516	PSICPNZIDWLMDB-LLVKDONJSA-N	320.462	3.508	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)C[C@@H]3CCCCO3)c(C)c2c1	91518639	RLMWMAWXNDXGJR-HNNXBMFYSA-N	314.429	3.734	0	50	DHAA	
CC(=O)c1cc(-c2nc(C)nn2Cc2ccc(F)cc2)cs1	95508830	LUEKXIMIYCBMJO-UHFFFAOYSA-N	315.373	3.705	0	50	DHAA	
CC[C@@H](NC(=O)Nc1cccc2c1CCCC2)c1ccnn1C	95525614	UONQFARMVQLRCN-OAHLLOKOSA-N	312.417	3.572	0	50	DHAA	
COc1cc(NC(=O)N2CCC(CSC)CC2)ccc1C	96153846	KYQNZUQHVAQCQS-UHFFFAOYSA-N	308.447	3.611	0	50	DHAA	
CCCCOc1ccc(CN2CCC[C@@H]2c2n[nH]c(C)n2)cc1	97823415	TZIRTAOIKNUWLT-QGZVFWFLSA-N	314.433	3.629	0	50	DHAA	
O=C(O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1	141246167	UGSFWARHEQMCHX-UHFFFAOYSA-N	319.320	3.600	0	50	DHAA	
CCOc1ccc([C@@H]2CCCN2C(=O)c2cncc(F)c2)cc1	164692372	LVAHGKDYCBKHQI-KRWDZBQOSA-N	314.360	3.597	0	50	DHAA	
CNC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1	170643980	WLRQYIDKPBHUBH-UHFFFAOYSA-N	311.263	3.644	0	50	DHAA	
c1ccc(-c2cc3c(NCCn4cccn4)ncnc3s2)cc1	170646426	LRBUMKQDIAXFDJ-UHFFFAOYSA-N	321.409	3.667	0	50	DHAA	
Cc1c(C(=O)Nc2ccccc2CC(=O)O)oc2ccccc12	237584355	VQGLCRAPIHMTMG-UHFFFAOYSA-N	309.321	3.621	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	242389379	ZWRAOQSHICYMBK-YXISZKLHSA-N	307.478	3.770	0	50	DHAA	
Cc1cc2ccccc2n1CCN(C)Cc1cncn1C1CC1	244787683	QBMMETBICKGXTG-UHFFFAOYSA-N	308.429	3.613	0	50	DHAA	
CCN(C(=O)Cc1cc(C)on1)c1ccc(C(F)(F)F)cc1	253392124	UHBJYGLUMGAQGD-UHFFFAOYSA-N	312.291	3.597	0	50	DHAA	
CC[C@H](Cc1ccccc1)N(C)C(=O)c1ccc(C(=O)O)s1	262439452	UKJOXLDIIDKYMZ-CYBMUJFWSA-N	317.410	3.540	0	50	DHAA	
C[C@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1F	263766397	KZIIEIQPMICGEI-CQSZACIVSA-N	312.388	3.906	0	50	DHAA	
O=C(C1CCOCC1)N1CC2(CCCCC2)[C@@H]1c1ccccc1	458138833	WMGUTUVSJIPBIT-SFHVURJKSA-N	313.441	3.947	0	50	DHAA	
O=S(=O)(Cc1ccccc1)c1cc(Cl)ccc1Cl	642616916	WVNADGWGPZENFC-UHFFFAOYSA-N	301.194	3.967	0	50	DHAA	
CC(=O)c1ccc(C(=O)Nc2ccnn2C2CCCC2)s1	728132740	TXFPIYCLZUUGGF-UHFFFAOYSA-N	303.387	3.515	0	50	DHAA	
C[C@@H](NCc1ccc(C(C)(C)O)cc1)c1ccncc1Cl	817583907	NDNLHCVYMUCHIM-GFCCVEGCSA-N	304.821	3.813	0	50	DHAA	
CCC[C@]1(CO)CCN(C(=O)CC(C)(C)c2ccc(C)cc2)C1	952846122	FLHVXSPNXMWZLI-FQEVSTJZSA-N	317.473	3.674	0	50	DHAA	
Cc1ocnc1C(=O)Nc1oncc1-c1ccc(Cl)cc1	2100477202	OZJPVIWWVBEXFU-UHFFFAOYSA-N	303.705	3.544	0	50	DHAA	
CCc1nc2ccc(NCc3nc(C)c(C)n3C)cc2s1	2325857706	MLRQNEMHSYRCLW-UHFFFAOYSA-N	300.431	3.821	0	50	DHAA	
Brc1ccc(CNc2ccc3[nH]ncc3c2)cc1	280402	KKTAKVWHEAOTMC-UHFFFAOYSA-N	302.175	3.938	0	50	DHAA	
COc1ccc(C)cc1NC(=O)COc1ccc(Cl)c(C)c1	455398	NDDCFPNJOSMVIR-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
O=C(c1ccc(Cl)c(F)c1F)N1CCc2ccccc2C1	466665	JZOHRTZOFLKIEQ-UHFFFAOYSA-N	307.727	3.817	0	50	DHAA	
Clc1cccc(CSc2nnnn2-c2ccccc2)c1	616919	XZJUHHZHIWJIIH-UHFFFAOYSA-N	302.790	3.608	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1ccccc1NC(C)=O	617792	RSJLGRKZELPZAK-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@H](c1c(Cl)cccc1Cl)NCC2	1322577	ADCRKOWUVHTZCP-VQISRLSMSA-N	300.229	3.949	0	50	DHAA	biogenic
Cc1cc(OC[C@@H](O)CN2C[C@@H](C)C[C@@H](C)C2)ccc1C(C)C	6008660	IBEOLOWEHFZXPQ-JZXOWHBKSA-N	319.489	3.836	0	50	DHAA	
Cc1cccc(N)c1NC(=O)c1ccc(OC(F)(F)F)cc1	6715861	HSDHNQUATDYDKO-UHFFFAOYSA-N	310.275	3.728	0	50	DHAA	
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1Cl	6819432	QEPVYHVGKQKWGZ-ZWNOBZJWSA-N	321.804	3.559	0	50	DHAA	
CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1	20105579	FGHPRMQNMOCWKY-HNNXBMFYSA-N	320.845	3.922	0	50	DHAA	
CC[C@H](C)n1ncc2[nH]c(-c3ccccc3Cn3cccn3)nc21	20109978	PQPDEEREGABVNA-ZDUSSCGKSA-N	320.400	3.642	0	50	DHAA	
Cc1cc(-c2c(C)noc2C)ccc1NC(=O)c1cccnc1	20149313	VSORDRKCKYFFGD-UHFFFAOYSA-N	307.353	3.914	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1ccc(Cn2cc(Cl)cn2)o1	20615793	TZHGJBQNZKJSGW-ZDUSSCGKSA-N	321.808	3.583	0	50	DHAA	
Cc1[nH]c([C@H]2CC(=O)N(C(C)C)C2)nc1-c1cccc(Cl)c1	23251308	XPIVHZGUGQNCIJ-ZDUSSCGKSA-N	317.820	3.763	0	50	DHAA	
CC(C)(C)OC(=O)N1CCOc2ccc(Br)cc21	40435218	JOFHRALTEXLLIC-UHFFFAOYSA-N	314.179	3.583	0	50	DHAA	
CC(C)=CCC[C@H](C)c1c(-c2ccccc2)ncn1CC(N)=O	65455318	QPALOZDRCLKJCB-HNNXBMFYSA-N	311.429	3.885	0	50	DHAA	
CC[C@H](C)C(=O)N1CCC[C@H](c2nc(-c3ccsc3)no2)C1	109475084	BSBYMLFHLHTUDR-RYUDHWBXSA-N	319.430	3.550	0	50	DHAA	
c1cnc2[nH]c(-c3ccc(OCc4ccncc4)cc3)nc2c1	154540879	JRLXKHKQHMIGDM-UHFFFAOYSA-N	302.337	3.599	0	50	DHAA	
CC(C)c1nnc(NCc2cnc([C@@H]3CCCO3)s2)s1	170068176	HEAYWLWSZFPHJS-JTQLQIEISA-N	310.448	3.582	0	50	DHAA	
C[C@H]1CN(C(=O)c2cc(C3CC3)on2)CC[C@H]1c1ccccc1	174228653	SWDYLLPMKBKWQF-XJKSGUPXSA-N	310.397	3.818	0	50	DHAA	
C[C@H](c1ccon1)N(C)Cc1ccc(CN2CCCC2)s1	215849067	RCZJWDHGAZQACK-CYBMUJFWSA-N	305.447	3.525	0	50	DHAA	
O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1ccsc1	216346940	JLTNRBBPRXLELE-KRWDZBQOSA-N	314.454	3.705	0	50	DHAA	
COC/C=C/C(=O)Nc1ccc(C)cc1OCc1ccccc1	253420907	NMIDWPTZIDYDSU-RMKNXTFCSA-N	311.381	3.715	0	50	DHAA	
C[C@@H]1C(=O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21	257356000	FBSPYDKHZVACEY-URLYELCFSA-N	308.425	3.702	0	50	DHAA	
FC(F)(F)[C@H]1CCC[C@@H](c2nc(Cc3cccnc3)no2)C1	273675303	GJUUGLGPKKJQBV-NEPJUHHUSA-N	311.307	3.892	0	50	DHAA	
C[C@@H](Cc1ccncc1)NC(=O)N[C@H]1CCCCC12CCCC2	332869516	LSGYEMSAIUUWDA-RDJZCZTQSA-N	315.461	3.815	0	50	DHAA	
CCCc1nc(C)c(C(=O)N2CC(c3cccc(Cl)c3)C2)o1	412391361	YDBVGRACNSAZTI-UHFFFAOYSA-N	318.804	3.829	0	50	DHAA	
CC(C)(CC(=O)Nc1n[nH]c2cc(F)ccc12)C(F)(F)F	435913837	KVBXAZVWHFNKSJ-UHFFFAOYSA-N	303.259	3.619	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccc(C3CCOCC3)cc2)[C@H](C)[C@@H]1C	633463357	QJIJVAURLACTIK-RBSFLKMASA-N	301.430	3.697	0	50	DHAA	
CCCC(CCC)(CC(=O)O)NC(=O)OCc1ccccc1	686786480	ZWLXBSNVXHIHMV-UHFFFAOYSA-N	307.390	3.727	0	50	DHAA	
Oc1cccc(C2CCN([C@H]3CCN(c4ccccc4)C3)CC2)c1	1506415710	BWBNTCWYTZLUEZ-FQEVSTJZSA-N	322.452	3.851	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1c(F)ccc(C)c1F)C2	1704337763	DBXWKOWSJYUTSC-KDOFPFPSSA-N	323.383	3.695	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N3C[C@H]4C[C@@H](O)C[C@H]4C3)c2)cc1	1857702982	KXBOXDDPJBMLHC-ACDBMABISA-N	321.420	3.505	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCCc1ccccc1	129820	GCRYIIKGCYMCHD-CQSZACIVSA-N	317.816	3.775	0	50	DHAA	
CC[C@H](C)N(C(C)=O)c1ccc(N(C(C)=O)[C@@H](C)CC)cc1	390436	RKKIUOJPJCINRW-KBPBESRZSA-N	304.434	3.989	0	50	DHAA	
CCc1cc(=O)oc2cc(OC(=O)C3CCCCC3)ccc12	858913	UBPJAFYXOJNWMT-UHFFFAOYSA-N	300.354	3.841	0	50	DHAA	
O=C1C[C@@H](c2ccc(Cl)s2)c2cc3c(cc2N1)OCO3	1069010	DODDJCMCEOWOQP-MRVPVSSYSA-N	307.758	3.604	0	50	DHAA	
CC[C@@H](C)C(=O)Nc1ccc(OC)c(NC(=O)c2ccco2)c1	4520035	QPNUJGOVCIFGAM-LLVKDONJSA-N	316.357	3.525	0	50	DHAA	
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccc(Cl)cc1	6819857	PLGRSARZIHYDFI-QMTHXVAHSA-N	321.804	3.559	0	50	DHAA	
COc1ccc2nc(C)c(CN(C)Cc3ccccc3)c(O)c2c1	8571806	UXQSPWFVDSQFSK-UHFFFAOYSA-N	322.408	3.889	0	50	DHAA	
COc1ccc(CCCNC(=O)c2ccccc2SC)cc1	10542260	HJVSOXUNFBIXRN-UHFFFAOYSA-N	315.438	3.780	0	50	DHAA	
O=[S@](CCSc1nc2ccccc2[nH]1)Cc1ccccc1	16285750	SNDYTIUFWRGHAJ-NRFANRHFSA-N	316.451	3.604	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2ccc(F)cc2)no1	21719004	FWQHOCYQVZJIQI-OAHLLOKOSA-N	302.349	3.914	0	50	DHAA	
CC[C@]1(CO)CCCN(c2ncc(C(F)(F)F)cc2Cl)C1	32581770	WBLKHMSAHXCCPI-ZDUSSCGKSA-N	322.758	3.743	0	50	DHAA	
Cc1ccsc1-c1cn(CCCn2ncc3ccccc32)nn1	71278688	IIVFLOIVLCLPGQ-UHFFFAOYSA-N	323.425	3.755	0	50	DHAA	
CC(C)c1cc(N2CC(c3ccncc3)C2)nc(C(F)(F)F)n1	71748448	VQUUFSPQNDVOMG-UHFFFAOYSA-N	322.334	3.618	0	50	DHAA	
CO[C@H](Cn1ccnc1-c1nc2ccccc2[nH]1)c1cccs1	71756828	IKJOMJSKLWRMQY-CQSZACIVSA-N	324.409	3.876	0	50	DHAA	
O[C@H](Cn1ccnc1-c1ccc2ccccc2n1)c1ccccc1	82106369	DTIIQRJWSWUVIH-LJQANCHMSA-N	315.376	3.832	0	50	DHAA	
O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1	156162418	KDPXQPOPCXKVJG-UHFFFAOYSA-N	302.399	3.851	0	50	DHAA	
Clc1ncc(COc2cnn(Cc3ccccc3)c2)s1	170608985	CMMKEHYSCNJUPB-UHFFFAOYSA-N	305.790	3.620	0	50	DHAA	
Cn1cnc(C(=O)N2CCCCC[C@H]2/C=C/c2cccs2)c1	183321554	ICEJYKTZEJJMHL-VFNNOXKTSA-N	315.442	3.580	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@H](C)N[C@@H]1CCC[C@H]1CC	252570842	XKFDCSDXMAMYEP-RRFJBIMHSA-N	304.434	3.581	0	50	DHAA	
C[C@H](Oc1ccccc1-c1ccc(F)c2cccnc12)C(=O)O	534578316	KIPBVNCABQWNPN-NSHDSACASA-N	311.312	3.893	0	50	DHAA	
Cc1nccn1C[C@@H]1CCCN(CCc2c[nH]c3ccccc23)C1	670441740	USTFTSGLZTWKRD-QGZVFWFLSA-N	322.456	3.628	0	50	DHAA	
CN(Cc1nnc(C2CC2)o1)C[C@@]1(c2ccccc2)CC1(C)C	670443417	TTZSXASDWRUIMZ-LJQANCHMSA-N	311.429	3.747	0	50	DHAA	
CCc1cnc(CN[C@H](c2ccccc2)[C@@H](O)c2ccccc2)o1	794691602	WIIGTORWDUMUDI-UXHICEINSA-N	322.408	3.802	0	50	DHAA	
Fc1cccc(-n2cc(CN3CCC[C@@H]3c3cccnc3)cn2)c1	826621225	RHKYSKADVVYXOC-LJQANCHMSA-N	322.387	3.744	0	50	DHAA	
O=C(NC1(c2ccc(C(F)(F)F)cc2)CC1)[C@@H]1CCC=CO1	846611298	IIKDLIPFSYKTLJ-ZDUSSCGKSA-N	311.303	3.503	0	50	DHAA	
O=C(c1cccc(Nc2ncccn2)c1)N1CC[C@@H]1C1CCCC1	889397022	UEPVWFADSSULHS-QGZVFWFLSA-N	322.412	3.625	0	50	DHAA	
c1coc(CN2CCC(N[C@H]3CCCc4ccccc43)CC2)c1	952988311	LBSJRMSOGXQWEF-FQEVSTJZSA-N	310.441	3.911	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)c2ccc3scnc3c2)c1	1352911797	SQEJVNDSSQDYMM-LLVKDONJSA-N	312.394	3.796	0	50	DHAA	
C[C@@H]1[C@H](C(=O)N[C@@H](c2ncccn2)C(C)(C)C)[C@@H]1c1ccccc1	1875405608	KMNCJYDCASWASR-HJWJTTGWSA-N	323.440	3.730	0	50	DHAA	
O=C(O)c1ccc(CSc2ncc(-c3ccc(F)cc3)[nH]2)o1	2325728936	KGJWQSKLLXDMIT-UHFFFAOYSA-N	318.329	3.799	0	50	DHAA	
COc1cnccc1-c1ccc(C(=O)N2C[C@H]3CCC[C@H]3C2)cc1	2356152806	BDXHRBNHYBHIGJ-CALCHBBNSA-N	322.408	3.629	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)C[C@@H](C)c2ccccc2)s1	74197	XYHCYLQGKNYTDR-GFCCVEGCSA-N	303.431	3.869	0	50	DHAA	
O=C(O)Cc1ccc(NC(=O)c2cccc3ccccc23)cc1	192208	RUFBMSTUAPVRGK-UHFFFAOYSA-N	305.333	3.719	0	50	DHAA	
CCN(CC)C[C@@H](c1ccccc1)[C@H](O)c1ccc(OC)cc1	340718	UEJSOIXKDUIOAO-VQTJNVASSA-N	313.441	3.854	0	50	DHAA	
COc1ccc(OC(=O)c2ccc(C)c(Br)c2)cc1	359005	CMYMGQQXXJLAJM-UHFFFAOYSA-N	321.170	3.985	0	50	DHAA	
COc1ccc(-c2nn(-c3cccc(Cl)c3)cc2CO)cc1	2544738	ALQYVCFPBFXOQE-UHFFFAOYSA-N	314.772	3.694	0	50	DHAA	
CC(C)CNC(=O)CCCOc1ccc(Cl)cc1Cl	2870919	QZXLYJBNAMMETI-UHFFFAOYSA-N	304.217	3.925	0	50	DHAA	
COc1cc(OC)c(OC)cc1CNc1ccc(F)c(F)c1	4989353	MQFFPJVKQWGDGH-UHFFFAOYSA-N	309.312	3.603	0	50	DHAA	
COc1cccc2c1OC(C)(C)N1N=C(c3ccccc3)C[C@@H]21	5915133	GTDYDJGNLKYZNZ-INIZCTEOSA-N	308.381	3.975	0	50	DHAA	
Cc1sc(NC(=O)CCC(=O)O)nc1-c1cccc(Cl)c1	6698762	SMYWGFOASPUJLS-UHFFFAOYSA-N	324.789	3.575	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)C1CCCCC1	6747429	HVYHLNUMRIZWGD-KRWDZBQOSA-N	303.402	3.763	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)c2ccccc2F)c1	9363823	FRAQAODNNFWUMF-UHFFFAOYSA-N	314.360	3.560	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(Cc3ccncc3)C2)c1	11937855	KFTZFVZLAZFVNP-GOSISDBHSA-N	310.441	3.935	0	50	DHAA	
CN1CCc2c([nH]c3ccccc23)[C@@H]1c1nc2ccccc2n1C	12441332	QPAPEMVJKSBZHI-LJQANCHMSA-N	316.408	3.632	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCCC[C@H]1O	13612863	SVPDYELOYLXYBO-RTBURBONSA-N	309.409	3.729	0	50	DHAA	
c1ccc(Oc2nc(NC3CCCCC3)c3nc[nH]c3n2)cc1	13648479	OGCQBCHLFMBCCE-UHFFFAOYSA-N	309.373	3.890	0	50	DHAA	in-vivo
C[C@H]1CN(C)[C@H](C)C[C@]1(OC(=O)c1ccco1)c1ccccc1	15023487	HGXBXQXWBLWWHO-QMTMVMCOSA-N	313.397	3.692	0	50	DHAA	
COc1ccc2nc(NC(=O)c3ccc(F)cc3)sc2c1	17014417	LAYNIDVNMKRZNL-UHFFFAOYSA-N	302.330	3.696	0	50	DHAA	
COCc1nc2nccc(-c3ccc(-c4ccccc4)cc3)n2n1	57531071	ZUCTVMWJHLTNDL-UHFFFAOYSA-N	316.364	3.605	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)NCc2ccccc2)on1	64985141	IHGNRFUWFRGYFK-MRXNPFEDSA-N	313.401	3.845	0	50	DHAA	
C[C@@H](c1cccc(-c2nccn2Cc2cccnc2)c1)N(C)C	67955597	TZUIMIKXJZBELM-HNNXBMFYSA-N	306.413	3.616	0	50	DHAA	
COc1cccc(C)c1C(=O)N1CCO[C@@H](CCCC(C)C)C1	71756833	ROCAQBFVZLDMQQ-INIZCTEOSA-N	319.445	3.671	0	50	DHAA	
CN(Cc1ccc(CCC(C)(C)O)cc1)Cc1cccc(O)c1	72440822	DILSORCZSWPKKE-UHFFFAOYSA-N	313.441	3.728	0	50	DHAA	
CO[C@@H](C(=O)Nc1cccc(CN2CCCC2)c1)c1ccccc1	77705911	YGBGEVBNPCFZEB-LJQANCHMSA-N	324.424	3.609	0	50	DHAA	
c1cn(CC2CCC2)c([C@@H]2CCCN(Cc3cscn3)C2)n1	95357167	NIHOVAFASPBARA-OAHLLOKOSA-N	316.474	3.519	0	50	DHAA	
C[C@@H](N[C@H](C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	121772999	FXYRHWCUSKNIAC-VXGBXAGGSA-N	313.353	3.556	0	50	DHAA	
O=C(c1cnn(-c2cccc(Cl)c2)c1)N1CCCC2(CC2)C1	185321211	QFCIMRFOTSGJDG-UHFFFAOYSA-N	315.804	3.542	0	50	DHAA	
Cc1ccc(Nc2ncnc3onc(C)c23)cc1OC(F)F	192456053	IBGAMVLREXBFKY-UHFFFAOYSA-N	306.272	3.580	0	50	DHAA	
CC(C)n1c(SCc2sccc2Cl)nnc1N(C)C	225794905	JODMDUMXESWXBG-UHFFFAOYSA-N	316.883	3.932	0	50	DHAA	
C[C@@H](CCC(C)(C)C)NC(=O)c1cnc(O)c2ccccc12	240894842	IQIAGPIQCSAVSP-LBPRGKRZSA-N	300.402	3.885	0	50	DHAA	
CC1(C)C[C@H](O)c2c(OCc3ccccc3F)cccc2O1	252510700	ZOOLCRPQIRLKHL-AWEZNQCLSA-N	302.345	3.999	0	50	DHAA	
CC1(C)CC[C@@H](c2nc(-c3ccc(Br)cn3)no2)O1	289945808	YULSXGURZDEPKS-JTQLQIEISA-N	324.178	3.524	0	50	DHAA	
COc1ccccc1CCC(=O)NCCCc1ccccc1F	478116397	PQENINORUNRREB-UHFFFAOYSA-N	315.388	3.516	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(N[C@H](C)c3cn(C)cn3)c2C)c1	926110079	RVDKDEHBYWWLHW-CQSZACIVSA-N	309.417	3.704	0	50	DHAA	
CC(=O)Nc1ccc(NCc2ccccc2N2CCCCC2)nc1	1333705963	NTFWFTKZZSXNGT-UHFFFAOYSA-N	324.428	3.642	0	50	DHAA	
O[C@H]1C[C@@H](NCc2cccc(COc3ccccc3)c2)C12CCC2	1461643843	HAJAJANWBRNNHY-UXHICEINSA-N	323.436	3.659	0	50	DHAA	
Cc1ccc(CNC(=O)N2CCC[C@H]2c2ccc(C)s2)nc1	1615045910	IETFTWKGZXKMEX-HNNXBMFYSA-N	315.442	3.807	0	50	DHAA	
CCCCCc1nc(-c2ccncc2Cl)n([C@H]2CCOC2)n1	1772814925	VJAKKSOYKAIMTN-LBPRGKRZSA-N	320.824	3.688	0	50	DHAA	
Fc1cc2cnccc2cc1-c1nc(=Nc2ccccc2)[nH]o1	1875342321	KXHQCGXDJOXZFA-UHFFFAOYSA-N	306.300	3.589	0	50	DHAA	
Cc1cc(C(=O)OCCO[C@H]2CCCC[C@@H]2C)n(C(C)(C)C)n1	1875357523	KPDIAIPEPSLREG-BBRMVZONSA-N	322.449	3.699	0	50	DHAA	
O=C1C[C@@H](c2ccccc2Cl)Cc2nc(NC3CC3)ncc21	118836	DTVVHUYBDWXUTI-JTQLQIEISA-N	313.788	3.617	0	50	DHAA	
Cc1cc(C)n(-c2ccc(C(=O)OCc3ccccc3)cc2)n1	306318	CABJKDQLTBDBHM-UHFFFAOYSA-N	306.365	3.846	0	50	DHAA	
COc1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1Cl	317823	KGFGBVCSGDFGJJ-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CCC(=O)Nc1cc(C(=O)OCc2ccccc2F)ccc1C	1075465	JCGMEXVQNYSGNN-UHFFFAOYSA-N	315.344	3.840	0	50	DHAA	
CCCCCC[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	2097695	YKZYZRBKXDEHFI-CVEARBPZSA-N	300.402	3.778	0	50	DHAA	biogenic
CCOC(=O)C(CCC(C)C)(CCC(C)C)C(=O)OCC	2160438	AKQHKNDYYIVNTI-UHFFFAOYSA-N	300.439	3.971	0	50	DHAA	
C/C=C/c1ccc(OCCn2nnc3ccccc32)c(OC)c1	4487645	VGOQEHVSVRHUOD-ZZXKWVIFSA-N	309.369	3.552	0	50	DHAA	
COc1cc2c(c(OC)c1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2	4488996	RFQJSVHUNNSFKD-CYBMUJFWSA-N	317.772	3.831	0	50	DHAA	
CC(=O)c1ccc(NC(=O)NC(=O)c2ccc(Cl)cc2)cc1	6700730	OJPGQFSDMJXQKC-UHFFFAOYSA-N	316.744	3.505	0	50	DHAA	
C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(Cl)cn1	7167952	BSBWUIICFAFLPV-SECBINFHSA-N	311.168	3.794	0	50	DHAA	
Cc1nnc2sc(-c3cccc4c(Cl)cccc34)nn12	8992019	MGWIWMZWFYIXNK-UHFFFAOYSA-N	300.774	3.968	0	50	DHAA	
COCCN(Cc1nc(-c2ccc(F)cc2F)oc1C)C(C)C	12055897	LLJQFNIZKYGPMY-UHFFFAOYSA-N	324.371	3.785	0	50	DHAA	
C[C@H](NC(=O)[C@@H](C)Oc1ccccc1Cl)c1ccccc1	12383833	QMWJTCQILMFCCB-QWHCGFSZSA-N	303.789	3.985	0	50	DHAA	
CC[C@@H](C)C(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1	14993672	XKBYFUJUYSCZDC-CZUORRHYSA-N	324.424	3.523	0	50	DHAA	
COc1ccc(CNc2ccc(-c3ccccc3)nn2)cc1OC	22077548	XBORRLAKJBPOPS-UHFFFAOYSA-N	321.380	3.773	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1OCC[C@@H]1[C@H](c1ccc(C(=O)O)cc1)N2	35360458	YDXXSZYRMKTPCP-FHLIZLRMSA-N	309.365	3.938	0	50	DHAA	
Cc1ccc(N2C(=O)N[C@H](c3ccsc3)C2=O)cc1Cl	170613745	UKTKUNFCPXPWKY-GFCCVEGCSA-N	306.774	3.507	0	50	DHAA	
COc1ccc(C(=O)c2coc3ccc(OCC(C)=O)cc23)cc1	226848460	IBZAOOMLLGVWSN-UHFFFAOYSA-N	324.332	3.640	0	50	DHAA	
C=Cc1ccc(C(=O)N(CC(F)(F)F)c2ccccn2)cc1	239527662	ATRNYJJNAVQKIG-UHFFFAOYSA-N	306.287	3.934	0	50	DHAA	
O=C(NCc1cccnc1)N1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21	284951049	DWPNBPPEPGJUDV-GUDVDZBRSA-N	321.424	3.559	0	50	DHAA	
CC(C)c1nccc(N2CCC[C@H]2c2nc3c([nH]2)CCCC3)n1	328635729	UXXOGADLLMKKBJ-HNNXBMFYSA-N	311.433	3.543	0	50	DHAA	
Cc1nscc1C(=O)N1CC[C@H](c2ccccc2)C[C@H]1C	366961360	VKRLKTDUZSAQHO-DOMZBBRYSA-N	300.427	3.860	0	50	DHAA	
Cc1cccc(-c2nc(NC(C)(C)CO)nc3ccccc23)c1	408525577	FATYRYCXUQOPFP-UHFFFAOYSA-N	307.397	3.788	0	50	DHAA	
Nc1ncc(CN2CCC[C@H](c3ccc(Cl)cc3)C2)s1	670469750	PPDCALCXYZAEPF-LBPRGKRZSA-N	307.850	3.758	0	50	DHAA	
O=C(NCC[C@H]1CCc2ccccc21)c1cc(F)c(F)cc1F	1436553274	SNGSNLAWCKGANV-GFCCVEGCSA-N	319.326	3.954	0	50	DHAA	
COc1cc(C(C)=O)cc2c(CC(=O)O)c(-c3ccccc3)oc12	1772491549	YIPQIDZQYYHCJQ-UHFFFAOYSA-N	324.332	3.938	0	50	DHAA	
COc1ccc([C@H]2CCN(C(=O)C3CC4(CC4)C3)[C@H]2C)cc1F	1875298103	OGMOBVGAJHYFPP-WFASDCNBSA-N	317.404	3.729	0	50	DHAA	
C[C@@H](NCCN1Cc2ccccc2C1)c1cccc2cnccc12	2325773639	FBJPJSQDJLPYBD-MRXNPFEDSA-N	317.436	3.901	0	50	DHAA	
FC(F)(F)Cn1nc2c(c1-c1ccnc3[nH]ccc13)CCCC2	2325805166	VGBVNLSLQYNQME-UHFFFAOYSA-N	320.318	3.868	0	50	DHAA	
CCc1oc(C(=O)N2CCCC[C@H]2C2CCOCC2)cc1C	2325810702	YNKRURZMWXDCLR-HNNXBMFYSA-N	305.418	3.572	0	50	DHAA	
O=C(O)c1cnc(-c2cnc3cccnc3c2)c2ccsc12	2325829775	SERUEYMGZWGOJT-UHFFFAOYSA-N	307.334	3.605	0	50	DHAA	
O=C(NCCC12CC3CC(CC(C3)C1)C2)N[C@H]1C2C[C@@H]3C1[C@@H]3C2	2325880020	QFVCFVPSKCRUDT-ZBNSRDJISA-N	314.473	3.547	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(C)c(C)cc2O)cc1Cl	38067	YPSNWTMOZUBUBS-UHFFFAOYSA-N	305.761	3.923	0	50	DHAA	
Cc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c(C)c1	93453	KEZPMEUUQQYNOF-UHFFFAOYSA-N	319.518	3.899	0	50	DHAA	
O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)s1	449384	PTAULROAABFOAB-VAWYXSNFSA-N	307.378	3.857	0	50	DHAA	
CC(C)(C)c1nnc(NC(=O)CSc2ccccc2)s1	860131	FHPCKFNWNZIYAY-UHFFFAOYSA-N	307.444	3.566	0	50	DHAA	
Cc1ccc(N2C(=O)S[C@H](N(C)c3ccccc3)C2=O)cc1	1318030	DNRZFUIDONKVML-INIZCTEOSA-N	312.394	3.657	0	50	DHAA	
CC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1	2881336	GRTNDLNIZNTIRP-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1cccc(Cl)c1	2983844	WFTJKMPALVJSEF-UHFFFAOYSA-N	306.745	3.619	0	50	DHAA	
CCCO[C@@H](COCC)[P@](=O)(OCCC)c1ccccc1	3124639	HRZUKKRVXIYCJA-IIBYNOLFSA-N	314.362	3.806	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)cc1	3547927	YTEVXBXIIDIIPA-GOSISDBHSA-N	311.381	3.805	0	50	DHAA	
C[C@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl	4652628	ZFSVAIQWVQYONB-IQFQURSWSA-N	302.245	3.655	0	50	DHAA	
COc1ccc2ccccc2c1CNCc1ccc(C(=O)O)cc1	5305754	GPSSPKHSWMRLNL-UHFFFAOYSA-N	321.376	3.836	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccccc2F)c(OC)c1	13483227	KTITUDLXHYDVGP-UHFFFAOYSA-N	306.362	3.652	0	50	DHAA	
Clc1ccc2ncc(-c3cccc(Br)n3)n2c1	51943305	HERAKKWSDPDIEN-UHFFFAOYSA-N	308.566	3.812	0	50	DHAA	
COC1CCC(C(=O)N(Cc2ccco2)[C@@H](C)C(C)C)CC1	55211182	IFWAZSHRYSQJSX-FHERZECASA-N	307.434	3.858	0	50	DHAA	
CCc1ccc(CN(CCN(C)C)Cc2ccc(C)s2)nc1	55226440	LCYQWWJVSJAMGA-UHFFFAOYSA-N	317.502	3.578	0	50	DHAA	
COCCN(Cc1ccc(C)cc1)Cc1c2ccccc2nn1C	55568910	FWEQCYYVKVDWTI-UHFFFAOYSA-N	323.440	3.530	0	50	DHAA	
CC(C)c1nc(CN(C)C(=O)c2cc3ccccc3s2)no1	67885919	YOJNBZHSKJYRPY-UHFFFAOYSA-N	315.398	3.680	0	50	DHAA	
Cc1cccc(CN2CCC[C@H](c3nccn3CC3CC3)C2)c1	82166821	LQMTXLVGXQZTLJ-IBGZPJMESA-N	309.457	3.981	0	50	DHAA	
CNC(=O)[C@@H]1CCCCN1Cc1ccc(-c2ccccc2C)cc1	97307724	HNWGVMVWVMGUFX-FQEVSTJZSA-N	322.452	3.763	0	50	DHAA	
COc1ccc(-c2ccc(N3CCCCCC3)nn2)c(OC)c1	97773233	YCNJIPCNLADBCO-UHFFFAOYSA-N	313.401	3.541	0	50	DHAA	
Brc1ccc(-c2cnc([C@@H]3CCCN3)s2)cc1	117849631	GIVDXXJKNWDIRD-NSHDSACASA-N	309.232	3.997	0	50	DHAA	
CCO[C@@H]1C[C@H](N(C)C(=O)c2cc3ccc(C)cc3[nH]2)C1(C)C	170636994	DYYQGJMCICNZMC-DLBZAZTESA-N	314.429	3.752	0	50	DHAA	
O=C(c1coc(C2CCC2)n1)N1CCOc2c(Cl)cccc21	194701829	NLNJBDVJJNWVTD-UHFFFAOYSA-N	318.760	3.635	0	50	DHAA	
C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	241588028	OZAGZCKYFZWKRO-BBRMVZONSA-N	310.397	3.645	0	50	DHAA	
CCN(Cc1cc(O)c(OC)cn1)Cc1c(F)cccc1Cl	244701056	JZIFYUARBXCDKH-UHFFFAOYSA-N	324.783	3.610	0	50	DHAA	
Cc1nc(CCN(C)Cc2nc3cc(C)c(C)cc3[nH]2)cs1	244883985	YDCXIJQTXITWEU-UHFFFAOYSA-N	314.458	3.619	0	50	DHAA	
C[C@H](N[C@@H]1CCCC[C@H]1OCc1ccccc1)c1cnccn1	252486279	HPDNWOPSOCAKNI-KVSKMBFKSA-N	311.429	3.655	0	50	DHAA	
O=C(N[C@H]1C[C@H](Oc2ccccc2)C1)C1(C(F)F)CCCC1	618418187	BBFVMOBXGDYWQZ-MQMHXKEQSA-N	309.356	3.538	0	50	DHAA	
C[C@H](Cc1nc(-c2ccc(C(F)F)nc2)no1)c1ccncc1	624653429	LSXJHBFXYWDIAD-SNVBAGLBSA-N	316.311	3.810	0	50	DHAA	
C[C@H](N[C@@H](c1ccccc1F)[C@H](C)O)c1ccc(C(F)F)nc1	658042442	DLPGIPBLLGARGG-XMZIXOGTSA-N	324.346	3.931	0	50	DHAA	
COCc1csc(NC(=O)c2ccsc2C(F)F)n1	932938489	HMFNVKVRVKAMKL-UHFFFAOYSA-N	304.343	3.541	0	50	DHAA	
CCCC[C@@H](CCC)CNC(=O)c1nn(C)c2c1CCCC2	1457713710	DNHDBLWIZOTRMS-CQSZACIVSA-N	305.466	3.635	0	50	DHAA	
CC[C@@]1(F)CCN(c2nc(C)c(C(=O)OC(C)(C)C)s2)C1	1875358164	MAPUVELGGQTWLY-OAHLLOKOSA-N	314.426	3.735	0	50	DHAA	
Cc1c([C@H](C)NCc2cccc(-c3ccc(F)cc3)n2)cnn1C	2325788615	SGYITTAAYVOCBV-ZDUSSCGKSA-N	324.403	3.780	0	50	DHAA	
COc1ccc2nc(NC(=O)c3c(F)cccc3F)sc2c1	180439	UYICIIPPCNOMGF-UHFFFAOYSA-N	320.320	3.835	0	50	DHAA	
O=C1O[C@@](Nc2ccc(O)cc2)(c2ccccc2)c2ccccc21	272448	UFYHQVLIPONHFG-FQEVSTJZSA-N	317.344	3.876	0	50	DHAA	
O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccccn1	281797	YSMRJHHJXKEKFX-UHFFFAOYSA-N	302.333	3.565	0	50	DHAA	
COc1ccc(C)cc1NC(=O)c1ccc(OC(F)F)cc1	374233	VYUBKVDLBUNQGA-UHFFFAOYSA-N	307.296	3.857	0	50	DHAA	
COc1ccc(Cc2noc(-c3ccc(Cl)cc3)n2)cc1	442986	UXXBQTLSULEFTB-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1ccc(C(C)C)cc1	473505	AGKJEXHCYJVYBJ-UHFFFAOYSA-N	303.383	3.910	0	50	DHAA	
O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1	482274	DDFDZTPARAEIOC-UHFFFAOYSA-N	313.334	3.813	0	50	DHAA	
COc1ccccc1CC(=O)Nc1cccc(C(F)(F)F)c1	1204972	DMMNGWBJQIRQQK-UHFFFAOYSA-N	309.287	3.895	0	50	DHAA	
O=C(Nc1ccncc1)c1cc(Br)ccc1Cl	1216595	PIKPXAAPQMQHEU-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
Cc1nc2ccccn2c1C(=O)C[C@H](O)c1ccc(Cl)cc1	1383978	WGTMBKOHCCELQM-AWEZNQCLSA-N	314.772	3.603	0	50	DHAA	
O=C1/C(=C/c2ccccc2Cl)NC(=S)N1c1ccccc1	1440353	AJAIMVRIXHLBQV-UVTDQMKNSA-N	314.797	3.602	0	50	DHAA	
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1	1655737	DYJIIMFHSZKBDY-UHFFFAOYSA-N	312.365	3.727	0	50	DHAA	biogenic
CC(=O)N(C)Cc1nc2ccccc2n1C/C=C/c1ccccc1	4943214	NLPYGIIXFKYWMG-DHZHZOJOSA-N	319.408	3.728	0	50	DHAA	
COc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCCCC[C@H]32)cc1	4946301	PKPWHDHPUQPNRL-MRXNPFEDSA-N	317.392	3.839	0	50	DHAA	
COc1cc([C@@H]2CCCCCN2)cc(Br)c1OC	6658175	QLMHUSJRHZIQJO-LBPRGKRZSA-N	314.223	3.671	0	50	DHAA	in-vitro
Cc1ccccc1OCCCC(=O)Nc1nnc(C(C)C)s1	9358773	QZPBIXAGEMCWGH-UHFFFAOYSA-N	319.430	3.768	0	50	DHAA	
C[C@@H](NC(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1Cl	13329847	UZKNTQHUVLFRCT-MWLCHTKSSA-N	317.216	3.533	0	50	DHAA	
Cc1c(C)n(C[C@@H](O)CNC2CCCCC2)c2ccccc12	13424519	IWDNSXNDZVLOIC-KRWDZBQOSA-N	300.446	3.541	0	50	DHAA	
Cc1cc(C(=O)Nc2nnc(CC3CCCC3)s2)cs1	13746660	HJSBNGRTDUIYCU-UHFFFAOYSA-N	307.444	3.893	0	50	DHAA	
Cc1cc(C)c(OCCOCCN2CCC(C)CC2)c(C)c1	14113750	KYZBZDUFCWMQBG-UHFFFAOYSA-N	305.462	3.739	0	50	DHAA	
CCC[C@@H](C)NC(=O)C1CCN(Cc2cccc(C)c2)CC1	16606812	MJMWCVSFUJDHBD-MRXNPFEDSA-N	302.462	3.512	0	50	DHAA	
O=C(O)CSCC(=O)NC1CCCCCCCCCCC1	17053549	STVFBAFXGAWBTB-UHFFFAOYSA-N	315.479	3.594	0	50	DHAA	
CCOc1cc2c(cc1OCC)[C@H](c1cccc(F)c1)NCC2	20506910	IAURJNAXEQPYIE-IBGZPJMESA-N	315.388	3.858	0	50	DHAA	
Cc1nc(N(C)CC[C@H](O)c2ccccc2)c2ccsc2n1	55227803	BKNKPXHYJSYELX-HNNXBMFYSA-N	313.426	3.560	0	50	DHAA	
C[C@@]1(c2nc(-c3ccccc3)nn2-c2ccccn2)CCCCO1	63882264	FSYRALZWZOSRRG-IBGZPJMESA-N	320.396	3.745	0	50	DHAA	
C[C@@H](c1cccc(-c2ccc(NC(=O)C3CC3)nc2)c1)N(C)C	65405878	YTLMXXQUDQOCED-ZDUSSCGKSA-N	309.413	3.720	0	50	DHAA	
CC(C)(C)OC(=O)NCc1c(C(F)(F)F)cnc2[nH]ccc12	66054336	NKUMBOLAZOLBTQ-UHFFFAOYSA-N	315.295	3.606	0	50	DHAA	in-vitro
Cc1ccc(CN(Cc2ccncc2)C2CCN(C)CC2)s1	72147755	GIBFODZBHKFBGH-UHFFFAOYSA-N	315.486	3.548	0	50	DHAA	
CCc1ccc2nc(C)cc(C(=O)NCCCSC)c2c1	77436401	STJZGJRYHFTSPH-UHFFFAOYSA-N	302.443	3.589	0	50	DHAA	
COc1cccc(OCCc2ccc([C@@H](C)NC(C)=O)cc2)c1	77555180	QTHTXCAJJQHIOC-CQSZACIVSA-N	313.397	3.514	0	50	DHAA	
Clc1ccccc1N1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	100420082	YTCCOMYLEGDDAK-JYJNAYRXSA-N	302.849	3.674	0	50	DHAA	
Cc1cccnc1CNC(=O)N[C@H]1CC(C)(C)c2ccccc21	132970628	QTUXBVFUJXOVTQ-INIZCTEOSA-N	309.413	3.612	0	50	DHAA	
Fc1cc(CCNc2ncnc3cccc(F)c23)cc(F)c1F	170593381	NCDRMOYQPLVWAW-UHFFFAOYSA-N	321.277	3.841	0	50	DHAA	
C[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1Cl	214482762	YGYTYIKCSBQKLN-JTQLQIEISA-N	304.729	3.956	0	50	DHAA	
Cc1[nH]c2c(C(=O)N(C)[C@H]3CCOC(C)(C)C3)cccc2c1C	244633497	GECIGBBRZJQIKF-AWEZNQCLSA-N	314.429	3.814	0	50	DHAA	
CCOc1cccc2cc([C@H](C)N[C@H]3CC[C@H](O)CC3)oc12	252486932	OTYVJBCRDNIJPN-QEJZJMRPSA-N	303.402	3.786	0	50	DHAA	
Cn1cncc1[C@@H]1C[C@@H](N[C@@H]2CCCCC23CCCC3)CCO1	340378359	SAIRNAOXYVMUPF-RYQLBKOJSA-N	317.477	3.733	0	50	DHAA	
Cc1ccccc1[C@H]1CN(C(=O)[C@H]2CCCC(F)(F)C2)CCO1	374353448	UYWXLZJLTQCETB-GOEBONIOSA-N	323.383	3.720	0	50	DHAA	
O=C(NCc1ccccc1C(F)(F)F)N1CCC(F)(F)CC1	426582877	SXWTVKXWJPRJCL-UHFFFAOYSA-N	322.277	3.646	0	50	DHAA	
CN(C)[C@@H]1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1	469992766	QPUQEYDNAYTHFP-ZCYBBYNQSA-N	318.505	3.536	0	50	DHAA	
CCOc1ccc([C@@H](C)NC(=O)N2CCC(F)(F)CC2)cc1	534587352	ZHPQVNJQLPDLNB-GFCCVEGCSA-N	312.360	3.587	0	50	DHAA	
CC(C)c1cccc(OCC(=O)N[C@H]2CC(C)(C)OC2(C)C)c1	622492158	OEPWWLPDQKNTNJ-INIZCTEOSA-N	319.445	3.651	0	50	DHAA	
Cc1ccc([C@H]2CCC[C@H]2N(C)Cc2ncccc2C(=O)O)cc1	652427589	AJNOMCNRVQCRTL-VQIMIIECSA-N	324.424	3.856	0	50	DHAA	
O=C(O)c1cc(C(=O)O)cc(-c2ccc(-c3ccncc3)cc2)c1	1242163546	ZCPSJVXVYUXFHI-UHFFFAOYSA-N	319.316	3.812	0	50	DHAA	
FC(F)(F)CCc1nnc2n1CC[C@@H](c1ccccc1)CC2	2100547385	IJBLGTWAKBFZRU-ZDUSSCGKSA-N	309.335	3.893	0	50	DHAA	
O=C(Nc1ccccc1)c1ccccc1C(=O)N1CCCCC1	139827	IKNYPTROLGKUTC-UHFFFAOYSA-N	308.381	3.565	0	50	DHAA	
COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	143503	LZLNKUOKRDTAMR-UHFFFAOYSA-N	304.733	3.771	0	50	DHAA	
CC(C)COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1	452971	MQLBLCSULJFODM-UHFFFAOYSA-N	321.380	3.747	0	50	DHAA	
COc1ccc(Nc2ccc(Nc3ccc(OC)cc3)nn2)cc1	608480	QVGLNIYOAQWKCU-UHFFFAOYSA-N	322.368	3.981	0	50	DHAA	
COc1ccccc1C(=O)Nc1nc2c(s1)C[C@@H](C)CC2	618663	ZTRONNUTSZLVMA-JTQLQIEISA-N	302.399	3.529	0	50	DHAA	
Nc1ccc2ccccc2c1C(O)(C(F)(F)F)C(F)(F)F	1170472	DPKKBYLZGCNYGO-UHFFFAOYSA-N	309.209	3.734	0	50	DHAA	
Cn1cccc1-c1nc2ccc(NC(=O)c3cccs3)cc2[nH]1	1298011	MNTDPIJLJLAUGC-UHFFFAOYSA-N	322.393	3.882	0	50	DHAA	
COc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1	2544721	XOJGKXJZIAJNOB-UHFFFAOYSA-N	312.398	3.551	0	50	DHAA	
O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1	4275942	ZIICPNCCHIUJSX-UHFFFAOYSA-N	317.707	3.781	0	50	DHAA	
CN1CCC[C@@H](OC(=O)C(C)(c2ccccc2)c2ccccc2)C1	4872507	QLJPWIKLVUYHFO-LJQANCHMSA-N	323.436	3.630	0	50	DHAA	
CC(C)=C(NC(=O)c1ccccc1)C(=O)Nc1cccc(C)c1	6660596	BYKTUVJYDMDEBR-UHFFFAOYSA-N	308.381	3.657	0	50	DHAA	
CCN(Cc1ccncc1)C(=O)c1cccc(C(F)(F)F)c1	6698599	NFLKMHCVVXRCGK-UHFFFAOYSA-N	308.303	3.763	0	50	DHAA	
Cc1c(C)n(C[C@H](O)CNC2CCCCC2)c2ccccc12	13424520	IWDNSXNDZVLOIC-QGZVFWFLSA-N	300.446	3.541	0	50	DHAA	
CC1CCN(CCCNC(=O)Nc2cccc(Cl)c2)CC1	17742552	NXJKTDDZHHUUMQ-UHFFFAOYSA-N	309.841	3.584	0	50	DHAA	
Cc1cc(N2CCCC2)n2nc(C)c(-c3ccc(F)cc3)c2n1	21798843	ZDEWUBXMUOHDPT-UHFFFAOYSA-N	310.376	3.752	0	50	DHAA	
Cc1ccc([C@H](CNc2nccc(C(F)(F)F)n2)N(C)C)cc1	64114170	BTBKHXMRTMSIRZ-ZDUSSCGKSA-N	324.350	3.519	0	50	DHAA	
CO[C@H](C(=O)N(C)Cc1[nH]c2ccccc2c1C)c1ccccc1	67676231	FOLFGIKLBGGAMN-IBGZPJMESA-N	322.408	3.822	0	50	DHAA	
c1ccc(CCn2ccnc2-c2ccc(-c3cc[nH]n3)s2)nc1	67822061	CVIRUPULSIVAEQ-UHFFFAOYSA-N	321.409	3.639	0	50	DHAA	
CCSCCNc1cc(-c2ccc(F)cc2)nc2ccnn12	72418592	CUKODSIASCGKKV-UHFFFAOYSA-N	316.405	3.700	0	50	DHAA	
Cc1c(CN[C@H]2CCOC3(CCOCC3)C2)oc2ccccc12	82147714	YXTWPDSNBHMPDU-HNNXBMFYSA-N	315.413	3.559	0	50	DHAA	
CCCCSCc1cc(C(=O)N2CCCC[C@@H](N)C2)oc1C	82161411	PBTKWLBBQVZMPX-OAHLLOKOSA-N	324.490	3.575	0	50	DHAA	
CC(C)CCn1cc(C(=O)N2CCC[C@@H]2C2CCCCC2)nn1	129679558	PHZOKFIEJQPHIZ-QGZVFWFLSA-N	318.465	3.509	0	50	DHAA	
Cc1noc(CCC(=O)N2c3ccccc3[C@@H](C)CC2(C)C)n1	170592879	NPZVFVPIDXPMSE-LBPRGKRZSA-N	313.401	3.630	0	50	DHAA	
Cc1nnc2ccc(N[C@@H]3CC(C)(C)CCc4ccccc43)nn12	225644897	UVIAFNSGQPCRJL-MRXNPFEDSA-N	321.428	3.948	0	50	DHAA	
CC(C)=C[C@@H]1[C@H](C(=O)N2CCC[C@@H](n3ccnc3C)C2)C1(C)C	229429866	UVOHZKQOAFWNQQ-BRWVUGGUSA-N	315.461	3.593	0	50	DHAA	
Cn1c(C(=O)O[C@@H]2[C@H]3CCCO[C@H]3C2(C)C)cc2ccccc21	242302302	YRFVRSDQNMWAOS-IAOVAPTHSA-N	313.397	3.539	0	50	DHAA	
CSc1cccc(NC(=O)N[C@H]2CCO[C@@H](C3CC3)C2)c1C	274243513	XPHRWJXIYPZTDU-DZGCQCFKSA-N	320.458	3.796	0	50	DHAA	
O=C(Nc1cc2c(cc1Cl)OCO2)c1ccoc1C1CC1	280979798	LRFWVDRGPDUVPK-UHFFFAOYSA-N	305.717	3.791	0	50	DHAA	
COc1ccc([C@H](C)NCc2cccnc2C)c(C)c1OC	342309219	TVFYFHPUUNSGFN-AWEZNQCLSA-N	300.402	3.566	0	50	DHAA	
Cc1cnc(CCCc2nc(-c3ccccc3Cl)no2)o1	453025065	LHSOCSBDLJNCAX-UHFFFAOYSA-N	303.749	3.862	0	50	DHAA	
O=C(c1ccnn1C(F)F)N1CCCC[C@H]1c1ccc(F)cc1	611972874	OVXCBOLAFHKGAT-ZDUSSCGKSA-N	323.318	3.785	0	50	DHAA	
Cc1nn(C)cc1[C@H](C)Nc1nnc(-c2cccc(Cl)c2)o1	892303935	PAKRSSNFRWSURB-VIFPVBQESA-N	317.780	3.605	0	50	DHAA	
Cc1nc([C@@H](C)N(C)C(=O)c2cc(Cl)cn2C)c(C)s1	952988960	RBALWJZOWAZBOF-MRVPVSSYSA-N	311.838	3.585	0	50	DHAA	
Fc1ccc(CN2CCCN(C[C@@H]3CC=CCC3)CC2)cc1	952990535	QWOLVFNWXQKKMA-QGZVFWFLSA-N	302.437	3.690	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc2[nH]ccc12	1940197970	FFLCPZUYUXQELB-UHFFFAOYSA-N	305.259	3.834	0	50	DHAA	
Cc1ccc([C@]23C[C@H]2CN(C(=O)c2cc4cnccc4o2)C3)cc1	2325783043	VNLKGLFOFLYURL-OXJNMPFZSA-N	318.376	3.550	0	50	DHAA	
C[C@@H](NCc1ccn2nccc2c1)C1(c2ccccc2)CCC1	2325860126	YHEXNRJLPFPHQW-MRXNPFEDSA-N	305.425	3.934	0	50	DHAA	
COC(=O)c1nc(N2CCCCCCCC2)c2sccc2n1	2325863659	RITYQHSJYCGZRR-UHFFFAOYSA-N	319.430	3.639	0	50	DHAA	
COc1ccc(NC(=O)c2c(OC)cccc2OC)cc1Cl	145318	QYABGSWUOIXLOQ-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
O=c1c(Cl)c(Cl)cnn1-c1ccc(Cl)cc1Cl	153189	MBOSIQQMKNDSDJ-UHFFFAOYSA-N	309.967	3.846	0	50	DHAA	
CN(C)CCSc1nc2ccccc2n1Cc1ccccc1	191604	ZOOOUVQELIUMBU-UHFFFAOYSA-N	311.454	3.738	0	50	DHAA	
CSc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1	571808	JHKMOYWOPLYKPX-UHFFFAOYSA-N	307.440	3.826	0	50	DHAA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc2nccnc2c1	1432766	VQFKIRJITLXYLW-UHFFFAOYSA-N	317.270	3.901	0	50	DHAA	
O=C(CCNc1ccc2c(c1)OCO2)c1ccc(Cl)cc1	2522045	WBHXJGGATWLMRC-UHFFFAOYSA-N	303.745	3.754	0	50	DHAA	
COc1cc(Br)c(C=O)cc1OCc1ccccc1	2567215	RUBXMEDWBCBLEZ-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	in-vitro
Cc1ccc(Cl)c(OCC(=O)N2CCc3ccccc3C2)c1	2872545	HFOLWYMCTQRVQX-UHFFFAOYSA-N	315.800	3.612	0	50	DHAA	
C[P@@](=O)(Nc1ccc2c(c1)OCCO2)Oc1ccccc1	2940434	HFMXIJIQKSPMHT-NRFANRHFSA-N	305.270	3.772	0	50	DHAA	
C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(N)=O	4830438	ZGZXAJHZVGYDKO-LBPRGKRZSA-N	323.421	3.710	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(Br)cc2Cl)no1	8769256	UEPLXWJUAOFPEG-UHFFFAOYSA-N	315.554	3.651	0	50	DHAA	
COc1ccc(OC)c(C(=O)c2oc3ccc(N)cc3c2C)c1	11731161	PDGVFCWFIRPBBC-UHFFFAOYSA-N	311.337	3.572	0	50	DHAA	biogenic
O=C(Cc1cccs1)NCc1ccc(Cl)c(Cl)c1	13327769	AIIXFFFCLIHRRG-UHFFFAOYSA-N	300.210	3.914	0	50	DHAA	
CC[C@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	13330117	WUEWPZRQUITHBD-HNNXBMFYSA-N	309.818	3.770	0	50	DHAA	
CCc1c(O)nc(SCc2ccccc2)n([C@H](C)CC)c1=O	16662088	OTKYFTOEOQWZEY-GFCCVEGCSA-N	318.442	3.775	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccccc2F)cc1	36621023	IDMSTPZAGKIQPI-QGZVFWFLSA-N	319.401	3.660	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)c1ccncc1Cl	55270263	HMFCKQUKNLEXPZ-UHFFFAOYSA-N	306.797	3.853	0	50	DHAA	
CN(C)[C@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)CC1	72150630	DNCFRPRDBWMHFV-KRWDZBQOSA-N	322.880	3.605	0	50	DHAA	
C[C@@H](Cc1cncs1)NC(=O)CC12CC3CC(CC(C3)C1)C2	91644649	HEOAOOUIOSXFAB-IHWZXDPASA-N	318.486	3.797	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCn2ccc(C)n2)C1	91745383	HFXJYKDVRUOVRH-SFHVURJKSA-N	303.450	3.567	0	50	DHAA	
Cc1ccc2[nH]c(CN3CC[C@](C)(O)C(C)(C)C3)c(C)c2c1	91769590	TXYYIFMDRVPABF-IBGZPJMESA-N	300.446	3.768	0	50	DHAA	
CCCn1ncc(C(=O)N(C)Cc2cccc(SC)c2)c1C	91966136	LENIFCFWTJZQMR-UHFFFAOYSA-N	317.458	3.596	0	50	DHAA	
COc1ccc([C@H](C)Nc2nccc(-c3cccnc3)n2)cc1F	97797226	SYUYUBDAXXVRCE-LBPRGKRZSA-N	324.359	3.859	0	50	DHAA	
CCN(C(=O)Cc1cc(F)c(F)cc1F)[C@H](C)c1cccnc1	126192153	RPWCIVRAXMPAIV-LLVKDONJSA-N	322.330	3.651	0	50	DHAA	
OC[C@H]1CCCCC[C@@H]1NCc1ccn(Cc2ccccc2)c1	126637875	KZPDRXAOTNZSII-UXHICEINSA-N	312.457	3.567	0	50	DHAA	
C[C@@H](NC(=O)NC1CCN(C2CCCC2)CC1)c1cccs1	175538847	PVOSJRDLFXKUAS-CYBMUJFWSA-N	321.490	3.515	0	50	DHAA	
CC(C)OC1CCC(NC(=O)c2ccc3ncsc3c2)CC1	178943387	RHICDAZWMOWKLY-UHFFFAOYSA-N	318.442	3.762	0	50	DHAA	
O=C(Cc1noc2ccccc12)Nc1ccc2scnc2c1	195087519	VCHWRRISCHUHRG-UHFFFAOYSA-N	309.350	3.619	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@H](N)c2ccccc2F)CC1	255189299	OZSKIEAMKSCRAS-INIZCTEOSA-N	322.424	3.863	0	50	DHAA	
CCc1oc(C(=O)N2CCC[C@@]3(CC=CCC3)C2)cc1C(=O)O	261600949	BLZSPPVJKJFNPH-SFHVURJKSA-N	317.385	3.503	0	50	DHAA	
COc1ccc(C(C)(C)C(=O)N2CCCc3occc3C2)cc1	289829695	TWXUPGJZEQWVAT-UHFFFAOYSA-N	313.397	3.541	0	50	DHAA	
COc1cnc(NC(=O)N2CCC[C@@H]2c2cccs2)s1	331580655	LAFYFHQUPVOWAM-SECBINFHSA-N	309.416	3.582	0	50	DHAA	
Cc1nc(-c2nc(C3CC3)nn2-c2cccc(F)c2)cs1	584886129	XMHNYMWJYGHMBZ-UHFFFAOYSA-N	300.362	3.716	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)Cc2coc3ccc(C)cc23)C1	599974902	NBAQMBUDSUVCNM-AWEZNQCLSA-N	317.454	3.885	0	50	DHAA	
Cc1nc(C(=O)Nc2nccs2)c(-c2ccc(F)cc2)s1	888104017	UXVVSCOTCWKPEM-UHFFFAOYSA-N	319.386	3.966	0	50	DHAA	
CC(C)Cc1ccc(-c2nc([C@H](C)c3cnccn3)no2)s1	904132129	QZTVVHBWXPTRLF-LLVKDONJSA-N	314.414	3.938	0	50	DHAA	
CCOC1CCN(C(=O)[C@H](C)Sc2ccc(C)cc2)CC1	952974386	UTWMTGBWIZPDOH-AWEZNQCLSA-N	307.459	3.503	0	50	DHAA	
C[C@H]1CCO[C@@H]1CC(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1	1875293394	OGPPKKOVPHEWKX-MISXGVKJSA-N	315.335	3.698	0	50	DHAA	
C[C@H](CC(=O)N[C@H](C)[C@@H](N)c1ccccc1)c1ccc(F)cc1	1875307190	WRVBDPPPACQASC-PJIJBLCYSA-N	314.404	3.524	0	50	DHAA	
O=C(CSCCCn1ccnc1)c1c[nH]c2ccc(F)cc12	2325760028	QECPDZUZJDHJDV-UHFFFAOYSA-N	317.389	3.510	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)c1nccnc1-c1ccncc1	2325854956	BCTZEPXBEPUFDY-UHFFFAOYSA-N	324.771	3.753	0	50	DHAA	
Cc1c(C(=O)OCc2cccnc2)cnc2c(Cl)cccc12	2325854964	BLAVHUIOJVRBLC-UHFFFAOYSA-N	312.756	3.949	0	50	DHAA	
Cc1ccc2c(-c3ccc4c(c3)C(=O)NCCO4)ccnc2c1C	2325861020	CKCUPXIQGZBIDC-UHFFFAOYSA-N	318.376	3.641	0	50	DHAA	
O=C(Nc1ccc(Cl)cn1)c1ccc(Br)cc1	58697	LJGMQDMQXJTEGM-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	in-vitro
CCc1nc2ccccc2c(NC(=O)CN2CCCCC2)c1C	104402	RAEPOFVGYZOLAF-UHFFFAOYSA-N	311.429	3.530	0	50	DHAA	
CCOc1cccc(C(=O)N2CCCC[C@@H]2c2cccnc2)c1	338180	DPXBKEXXUXUPHQ-GOSISDBHSA-N	310.397	3.848	0	50	DHAA	biogenic
c1cncc(-c2noc(COc3ccc4ccccc4c3)n2)c1	378850	CEOTXPCJCWJBQF-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
OCc1cc(Br)ccc1OCc1cccc(F)c1	461712	NHNPZWRAVIWBAW-UHFFFAOYSA-N	311.150	3.660	0	50	DHAA	
COc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1OC	1286899	QGIQELNMLIERAG-UHFFFAOYSA-N	307.353	3.904	0	50	DHAA	
CC[C@H](C)C(=O)Nc1ccc(OC)c(NC(=O)c2ccco2)c1	4520036	QPNUJGOVCIFGAM-NSHDSACASA-N	316.357	3.525	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1C(F)(F)F	6336654	JEXVTGPARHNCFC-UHFFFAOYSA-N	323.270	3.729	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)[C@H]1CCCO1	6699762	LVABLQMOINPMSG-LDYMZIIASA-N	303.189	3.682	0	50	DHAA	
C[C@@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1ccccc1	12383834	QMWJTCQILMFCCB-CHWSQXEVSA-N	303.789	3.985	0	50	DHAA	
CCCCc1c(C)nc(Nc2ccc(OCC)cc2)[nH]c1=O	13637056	NKKYULZAOZVECH-UHFFFAOYSA-N	301.390	3.563	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1ccc(Br)cn1	13746812	CKKHVBBGNGJETE-UHFFFAOYSA-N	319.202	3.806	0	50	DHAA	
FC(F)C(F)(F)Oc1ccc(I)cc1	16158614	BVBKUIQRNCSAFZ-UHFFFAOYSA-N	320.023	3.528	0	50	DHAA	in-vitro
Cc1cc(-c2c[nH]c([C@@H]3CC(=O)N(CC(C)C)C3)n2)c(C)s1	23582022	LNFIVUYEYFYXGD-CYBMUJFWSA-N	317.458	3.727	0	50	DHAA	
O=C(Cn1ccc2ccc(F)cc21)Nc1cccc2ncccc12	32074860	CZVOOFWXZCQFGE-UHFFFAOYSA-N	319.339	3.967	0	50	DHAA	
Cc1cc(C)c(CN[C@H](C)CCCC(C)(C)O)c(C)c1CO	32523832	FTONZKWGRJWDKV-OAHLLOKOSA-N	307.478	3.523	0	50	DHAA	
CCCCN(C)C(=O)c1ccc(NC(=O)c2ccco2)c(C)c1	55133032	FXHMBNCSUIKGSS-UHFFFAOYSA-N	314.385	3.712	0	50	DHAA	
Cc1oc(-c2cccc(C(F)(F)F)c2)nc1Cn1cccn1	67896030	NADABLNVOATRRB-UHFFFAOYSA-N	307.275	3.914	0	50	DHAA	
CC(C)c1cc(C(=O)NCCCSC2CCCCC2)n(C)n1	91596083	FMHBGSLLGUWOKE-UHFFFAOYSA-N	323.506	3.729	0	50	DHAA	
Cc1ccnc([C@@H](Nc2nc3c(s2)c(C)nn3C)C2CC2)c1	96147820	XNFPPTMAZBUOPA-ZDUSSCGKSA-N	313.430	3.605	0	50	DHAA	
COc1ccc(-c2csc(N)c2C(=O)OC(C)(C)C)cc1	163117139	CALDLPBXNRYYLX-UHFFFAOYSA-N	305.399	3.961	0	50	DHAA	
COC(CCCC(C)(C)CNC(=O)Nc1ccc(C)cc1)OC	170619842	HKONICXEGDIBGS-UHFFFAOYSA-N	322.449	3.932	0	50	DHAA	
C[C@H](NC(=O)Nc1cnc(C(C)(C)C)nc1)c1cccs1	171315947	XPPVHVDWARIPSQ-JTQLQIEISA-N	304.419	3.718	0	50	DHAA	
CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)cc1	239274830	ASPCYJVMDPAVEH-XJNFMUPTSA-N	313.397	3.662	0	50	DHAA	
CC[C@@H]1CCCCN1C[C@@H](O)CO[C@H]1CCCc2ccccc21	239432812	WNOXUDZNUVFWLM-GGPKGHCWSA-N	317.473	3.706	0	50	DHAA	
Oc1ccc(-c2noc(C3(c4ccccc4)CCOCC3)n2)cc1	265152824	GMCDVJVGLBBUSH-UHFFFAOYSA-N	322.364	3.539	0	50	DHAA	
Cc1ccc2[nH]c(C(=O)NCCCc3nc(C)cs3)cc2c1	299778897	RMRWDYLNIGYGPV-UHFFFAOYSA-N	313.426	3.604	0	50	DHAA	
CCCOc1ccccc1C(=O)N1CCCC2(CCOCC2)C1	299796296	PDEYUTQOJHBNTB-UHFFFAOYSA-N	317.429	3.508	0	50	DHAA	
COc1ccccc1C1CC(N[C@H](C)c2cccc(CO)c2)C1	367755023	RWOPLYRELMAWNW-RWBZWWBESA-N	311.425	3.784	0	50	DHAA	
C=Cn1cc(CNc2ccc(-c3nc(C4CC4)no3)cc2C)cn1	408514787	WSGVKYIQDKGCDR-UHFFFAOYSA-N	321.384	3.832	0	50	DHAA	
N[C@@H]1CC[C@H](NC(=O)c2ccc(-c3ccc4occc4c3)cc2)C1	426510252	NBMGEZXHIXCIFN-MSOLQXFVSA-N	320.392	3.709	0	50	DHAA	
CN(CCCOc1ccc(Cl)cc1)C(=O)[C@@H]1CC12CCC2	675301796	KFNJPTUTQDOLMN-HNNXBMFYSA-N	307.821	3.758	0	50	DHAA	
CC(C)(C)c1coc(CNC(=O)Nc2cccc(C3CC3)n2)n1	931552578	ZHELUECOPQFUIA-UHFFFAOYSA-N	314.389	3.566	0	50	DHAA	
CC[C@H](NCc1ccc(-c2cc[nH]n2)o1)c1nc(C)c(C)s1	952989037	GTZHJNHOWPCTPI-ZDUSSCGKSA-N	316.430	3.984	0	50	DHAA	
CSc1ccc2nc(NC[C@@H](CO)C(C)C)cc(C)c2c1	1506412941	GHHVLMADNRKOFY-ZDUSSCGKSA-N	304.459	3.942	0	50	DHAA	
CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529118608	NJRQLQVFLCFQEE-SDSIWUNFSA-N	313.363	3.687	0	50	DHAA	
Cc1ccccc1-c1ncc(-c2nccn2[C@@H]2CCOC2)s1	1857702046	XPQFHXUWVTVVBG-CYBMUJFWSA-N	311.410	3.943	0	50	DHAA	
Cc1cc(OCCCC(=O)NCc2cncs2)ccc1Cl	2325734271	RHTZZANLKUCFRM-UHFFFAOYSA-N	324.833	3.580	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@@H](C)c1ccc(C)c(O)c1)CCO2	2325787540	GJLGGBRSYRFOAY-GUYCJALGSA-N	313.397	3.884	0	50	DHAA	
Cc1cccc(NS(=O)(=O)c2sccc2C2CC2)c1F	2325866732	YACGHLXSFXMMCH-UHFFFAOYSA-N	311.403	3.874	0	50	DHAA	
Cc1cc(Nc2ncnc3onc(C)c23)cc(N2CCCCC2)c1	2325872032	FRKHBZQRFSFMMK-UHFFFAOYSA-N	323.400	3.969	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)NC1C2CC3CC(C2)CC1C3	471262	UXIXLUXRWDMMDW-CAWLCXJGSA-N	313.441	3.785	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)Nc1nc2c(s1)CCCC2	473880	XEJYIUAMRCEZJW-UHFFFAOYSA-N	322.817	3.693	0	50	DHAA	
CC(C)C(NS(=O)(=O)c1ccc2ccccc2c1)C(C)C	528067	HSXPUJVWTUUXKW-UHFFFAOYSA-N	305.443	3.799	0	50	DHAA	
CCCc1cc(C(=O)N[C@@H](C)CN2CCC(C)CC2)cs1	1460422	ZPNBAPHAJROSLG-AWEZNQCLSA-N	308.491	3.551	0	50	DHAA	
CCn1c(SCc2ccc(F)cc2)nnc1-c1ccccn1	2542413	YXKYUFPZUKYFPJ-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
C[C@H]1C[C@@H](OC(=O)CCC(=O)Nc2ccc(F)cc2)CC[C@H]1C	4654047	RZMBLUKFSHCXDI-WWGRRREGSA-N	321.392	3.912	0	50	DHAA	
O=C(CCc1cc(Cl)no1)Nc1cccc(C(F)(F)F)c1	4786497	NOEKRSSSMJNRRD-UHFFFAOYSA-N	318.682	3.918	0	50	DHAA	
c1ccc(CCc2nnc3sc(-c4ccccc4)nn23)cc1	4866784	QFFYSZISVJLJSV-UHFFFAOYSA-N	306.394	3.638	0	50	DHAA	
Cc1cc(NC[C@H]2CCCO2)n2nc(C)c(-c3ccccc3)c2n1	5561999	XLAQQZNLQRXGHK-MRXNPFEDSA-N	322.412	3.604	0	50	DHAA	
CC(C)(C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12	8306507	VISYYLJPLUISDZ-UHFFFAOYSA-N	320.392	3.932	0	50	DHAA	
CCCCNC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21	11955448	JOZOYNXDKGJENN-KRWDZBQOSA-N	324.428	3.620	0	50	DHAA	
O=C(c1ccsc1)N1CCO[C@@H](CCCc2ccccc2)C1	12710547	DIOCNTKMPGMSOK-KRWDZBQOSA-N	315.438	3.612	0	50	DHAA	
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1ccc(C)c(C)c1	21791740	ZPOFQHYLXOHSAF-INIZCTEOSA-N	312.417	3.889	0	50	DHAA	
O=C(OCNC(=O)c1ccccc1Cl)c1ccc(Cl)cc1	22014261	BUWDHMASOVXBPK-UHFFFAOYSA-N	324.163	3.538	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccccc2F)cc1	36621024	IDMSTPZAGKIQPI-KRWDZBQOSA-N	319.401	3.660	0	50	DHAA	
Cc1ccsc1CN1CCC(=O)N(CC2CC2)[C@H](C(C)C)C1	71419185	BHVQJFFUZSUMCL-INIZCTEOSA-N	320.502	3.525	0	50	DHAA	
Cc1c(CN2CCC[C@@H](CCc3ccc(F)cc3)C2)cnn1C	71761495	NOYKWIRDJQYZGZ-KRWDZBQOSA-N	315.436	3.712	0	50	DHAA	
CC[C@H](NC(=O)CC1CCN(CC)CC1)c1ccc(F)cc1	95384405	FZBKCLGWMYVIBZ-KRWDZBQOSA-N	306.425	3.515	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2ccc(-c3cc[nH]n3)s2)on1	97674284	QJKLJQYWVGEGFQ-AWEZNQCLSA-N	314.414	3.772	0	50	DHAA	
CC(=O)c1ccc(C(=O)N(CC(F)(F)F)C2CCCC2)cc1	177536891	CRQOMBIOXSRDLR-UHFFFAOYSA-N	313.319	3.836	0	50	DHAA	
C[C@@H](NC(=O)N[C@@H]1CCCOCC1)c1ccc2ccccc2c1	179680524	MOHPIDQQANGCNS-RDTXWAMCSA-N	312.413	3.769	0	50	DHAA	
Cc1ccc(CN(C)Cc2cnc(N3CCCC3)s2)s1	215236434	TWNMEVRZWGFYEE-UHFFFAOYSA-N	307.488	3.745	0	50	DHAA	
Cc1ccc(F)cc1NS(=O)(=O)Cc1ccc(Cl)cc1	252491022	LIOLPGWTIGOTQU-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
CC[C@@H]1C[C@@H](Cc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)CCO1	253432903	POGIZWVKFJRULM-FQLMCAECSA-N	322.449	3.736	0	50	DHAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C)C[C@@H]1c1ccccc1	286513753	ZCPCZCMEKRCHTL-FZKQIMNGSA-N	311.429	3.569	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)c2ccccc2-n2cccn2)c(C)o1	370450923	QMEOSNWWXLHYHA-CYBMUJFWSA-N	309.369	3.573	0	50	DHAA	
C[C@@H](C(=O)Nc1nccnc1C1CC1)c1ccc(Cl)s1	906415966	GHKIBRFDYZRLBE-MRVPVSSYSA-N	307.806	3.811	0	50	DHAA	
CC(C)(C)c1nnc(COc2ccccc2Br)o1	914691018	DPUJMKOZDCEBKR-UHFFFAOYSA-N	311.179	3.709	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2csc(C(C)C)n2)c1C	1529168465	FKDRHTHLYRRUKX-UHFFFAOYSA-N	306.435	3.742	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@H]3CC[C@]4(CCOC4)O3)n2)cc1	1875304031	XBZPNRHEKQYUKK-CRAIPNDOSA-N	314.385	3.871	0	50	DHAA	
C[C@@](O)(CNCc1ccc2c(c1)CCC2)C1CCC(F)(F)CC1	2325841868	IGTDXGMMISEGRU-GOSISDBHSA-N	323.427	3.841	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1sc2nc(C)cc(C)c2c1N	115203	MQQWRESZTRQFES-LBPRGKRZSA-N	317.458	3.900	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1ccc(Cl)cc1C	145215	NDRTXMIQUJDVNW-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCOc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1	619903	PKHFFVUSHFLJJX-UHFFFAOYSA-N	317.414	3.847	0	50	DHAA	
CCc1sc(C(=O)NCc2ccco2)cc1Br	1056523	RMHLYSHIFAZLRP-UHFFFAOYSA-N	314.204	3.596	0	50	DHAA	
Cc1ccc(NC(=O)c2ccn(COc3ccccc3)n2)cc1C	2798009	AWHOFVFUXTUNQZ-UHFFFAOYSA-N	321.380	3.789	0	50	DHAA	
O=C(Nc1c(Cl)ccc2nsnc12)c1ccc(F)cc1	4783875	BGEIULZJOXWAQB-UHFFFAOYSA-N	307.737	3.736	0	50	DHAA	
CCCCC[C@@H](O)CCc1n[nH]c(=S)n1-c1ccccc1	5694843	IEPRCHPDOUOCOF-CQSZACIVSA-N	305.447	3.804	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](CCc3ccccc3)C2)nc(C)n1	12112259	VGKADEDMPYFMSD-GOSISDBHSA-N	323.440	3.578	0	50	DHAA	
CC(C)c1ccc([C@H](C)NS(=O)(=O)c2ccccc2)cc1	17030985	PUNLISODXFSFIZ-AWEZNQCLSA-N	303.427	3.850	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)Cc2ccc(C(F)(F)F)nc2)c1	55100332	FWYNTLHCDOAHPV-ZDUSSCGKSA-N	323.362	3.867	0	50	DHAA	
Cc1cc(C(F)(F)F)cc(N2CCC[C@H](c3ncc[nH]3)C2)n1	77564269	FCJPCMANMXCQRA-NSHDSACASA-N	310.323	3.516	0	50	DHAA	
CCO[C@@H](C)c1nc(CN2CCS[C@H](CC)C2)cs1	110642190	WHGHSJUVDVVJQZ-WCQYABFASA-N	300.493	3.568	0	50	DHAA	
C[C@H](Nc1ccc(F)c(F)c1)c1cn(-c2ccccc2)nn1	150869966	KLNIVXLJBCAGTM-NSHDSACASA-N	300.312	3.719	0	50	DHAA	
Cc1cc(NC(=O)NC2(c3ccc(Cl)cc3)CCC2)on1	171156996	VCRVUYPHUIEADJ-UHFFFAOYSA-N	305.765	3.837	0	50	DHAA	
Cc1cnc(COC(=O)Cc2cccc(Cl)c2Cl)o1	195084422	FDILTDMNSHICBT-UHFFFAOYSA-N	300.141	3.576	0	50	DHAA	
CCC1=C(C(=O)N[C@H](CC)c2nc3ccccc3[nH]2)CCCO1	225629678	KJNARWFVHDDDKK-CYBMUJFWSA-N	313.401	3.605	0	50	DHAA	
CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc2ccccc2c1	237085220	LOZXGJDLVLIFHP-UHFFFAOYSA-N	305.333	3.815	0	50	DHAA	
CCC(C)(C)[C@H]1CCCN1C(=O)c1nc2cccnc2s1	241657647	PYCGRCZEUFHBDK-GFCCVEGCSA-N	303.431	3.732	0	50	DHAA	
Cc1cc(C)cc(NC(=S)NC[C@H](C)N2CCCC[C@H]2C)c1	252457270	SCSLOYNFQURBCX-CVEARBPZSA-N	319.518	3.853	0	50	DHAA	
Cc1nnc(CN2CCC[C@@H](c3nc(C(C)C)cs3)C2)s1	253418429	LYEAKVMCYYSQLP-GFCCVEGCSA-N	322.503	3.806	0	50	DHAA	
Cc1ccc(C[C@@H]2CCCN2C(=O)CCc2ccccc2N)cc1	262785650	CPPPSNHMAXDOHZ-IBGZPJMESA-N	322.452	3.744	0	50	DHAA	
CC[C@@H](NC(=O)c1cc[nH]c1C1CC1)c1nc2ccccc2[nH]1	339931637	NJPAKTNVMCZPDT-CYBMUJFWSA-N	308.385	3.650	0	50	DHAA	
Fc1ccc2nc(CN3CCC[C@@H](C[C@@H]4CCOC4)C3)oc2c1	371447859	OSLAVLMPARBOCI-KBPBESRZSA-N	318.392	3.606	0	50	DHAA	
CCCn1c(C)nnc1CN[C@H]1CCCC[C@H]1CC(F)(F)F	451297433	OIGBXTKARLBAPA-STQMWFEESA-N	318.387	3.597	0	50	DHAA	
Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccncc1	828005737	NKQWSAPPKIPWMK-QGZVFWFLSA-N	324.424	3.741	0	50	DHAA	
c1ccc2c(c1)CC[C@@H](NCCOc1cccc3cccnc13)C2	952869336	HMHBHMFORJQUDS-LJQANCHMSA-N	318.420	3.761	0	50	DHAA	
C=CC(=O)N(Cc1cc(Cl)c(OC)c(OC)c1)C1CCCC1	1875375541	DCWWGGMRNUDKIL-UHFFFAOYSA-N	323.820	3.814	0	50	DHAA	
c1ccc2c(-c3cn(-c4ccc5c(c4)CCC5)nn3)cncc2c1	2325854664	OTUKIWLUVOXVJM-UHFFFAOYSA-N	312.376	3.971	0	50	DHAA	
O=C(Oc1ccc(Cl)cc1Br)c1ccco1	359032	TYDSKGSAPCXBAT-UHFFFAOYSA-N	301.523	3.915	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1	471339	ODSYRNSAOUZVNV-UHFFFAOYSA-N	303.745	3.655	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(Cl)cc2C)c1OC	496534	IOFSERCZVBDXFI-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
COC(=O)c1cn(C(=O)c2cc(C)cc(C)c2)c2ccccc12	496657	VZTZCMPGFZONNA-UHFFFAOYSA-N	307.349	3.733	0	50	DHAA	
CCNc1nc(Oc2ccc(F)cc2)cc(C(F)(F)F)n1	1396748	LUNPXWMWSAVMIQ-UHFFFAOYSA-N	301.243	3.859	0	50	DHAA	
COc1cc(NC(=O)c2cccc(C)c2)ccc1OC(F)F	2803010	BNEPBRALAGYSIM-UHFFFAOYSA-N	307.296	3.857	0	50	DHAA	
CCC(=O)Nc1ccc(NC(=O)c2cccc(C)c2OC)cc1	4841881	FSOQXNYUIFVCEA-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
CCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C)cc1	4858240	CDUOQKUDTFIMNI-KRWDZBQOSA-N	319.360	3.530	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@H]2C(=O)Nc2cccc(C)c2)cc1	20398841	DUPFJQJDTGTOTQ-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
Cc1ccc(-c2cc(Nc3cccc(C(=O)O)c3)ncn2)cc1	32920049	WZJOFRRORQFSGU-UHFFFAOYSA-N	305.337	3.894	0	50	DHAA	
COc1ccccc1CN(Cc1nc2ccccc2n1C)C1CC1	55119471	MLOVMMVMDSHNPH-UHFFFAOYSA-N	321.424	3.747	0	50	DHAA	
COc1c(F)cccc1C(=O)N(C)[C@H](C)c1nc(C)sc1C	67947277	CUUYNUVYUDPBNH-SECBINFHSA-N	322.405	3.741	0	50	DHAA	
CC(C)c1nccn1C[C@@H](c1ccc(F)cc1)N1CCCC1	71751866	HBVOXGMIKDCERR-KRWDZBQOSA-N	301.409	3.983	0	50	DHAA	
Cc1ncc(CN2CCC[C@@H](CCc3ccc(F)cc3)C2)n1C	71762456	TYDGDCVGZGQASI-KRWDZBQOSA-N	315.436	3.712	0	50	DHAA	
O=C(CCc1cccnc1)N1CCCC[C@H]1c1ccc(F)cc1	77321142	DIAVGFZKBOOMKT-SFHVURJKSA-N	312.388	3.907	0	50	DHAA	
Cc1ccccc1OCCn1ccnc1-c1ccccc1C(=O)O	77472207	KWJNOYASZVLAOU-UHFFFAOYSA-N	322.364	3.636	0	50	DHAA	
Cc1csc(N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)n1	77486010	RJANLWWSXRSGMJ-CYBMUJFWSA-N	312.442	3.787	0	50	DHAA	
Cc1sc2ccccc2c1-c1cn(Cc2ccccn2)nn1	91846919	NFABYVGOSPNLFP-UHFFFAOYSA-N	306.394	3.912	0	50	DHAA	
Cc1ccccc1N1C(=O)C[C@H](c2cn(C)c3ccccc23)C1=O	100619466	XVYYNUCXWWTOBI-OAHLLOKOSA-N	318.376	3.534	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)c1noc2c1CCCC2	129767983	PQWIOZHAAUXMCL-CQSZACIVSA-N	304.434	3.984	0	50	DHAA	
CCCn1c(=O)cc(Nc2ccccc2C(=O)O)c2ccccc21	137882654	LHQXAYJZCJACHW-UHFFFAOYSA-N	322.364	3.853	0	50	DHAA	
C[C@H](CN(C)C(=O)c1ccccc1)c1nc(CC2CC2)cs1	278296507	REEQTKVAJPRTDO-CYBMUJFWSA-N	314.454	3.971	0	50	DHAA	
CCc1cc(C(=O)NCC[C@@H](c2ccccc2)c2ccco2)on1	670444967	GYLSLPCXPUIVSV-INIZCTEOSA-N	324.380	3.782	0	50	DHAA	
O=C(CCC(F)(F)F)NCC[C@H]1CCCCN1C1CCCC1	827814650	QWBLUFVYLQHTPZ-CQSZACIVSA-N	320.399	3.632	0	50	DHAA	
C[C@H](Nc1ccc(C(F)(F)F)c(Cl)n1)c1cnccn1	865928194	SNZCZDBOYOTYBO-ZETCQYMHSA-N	302.687	3.717	0	50	DHAA	
CCc1onc(C)c1[C@@H]1NC(=O)c2sc3ccccc3c2N1	899373360	HJZLVVUAIATTBH-HNNXBMFYSA-N	313.382	3.614	0	50	DHAA	
COc1ccc2ccccc2c1CCN[C@@H]1CCCn2nccc21	926906032	QGJAOJPYFBSSKD-GOSISDBHSA-N	321.424	3.712	0	50	DHAA	
CCC(CC)(C(=O)N1CC[C@H](OC(F)F)C1)c1ccccc1	952845319	SGYRVGVZSZDFBY-AWEZNQCLSA-N	311.372	3.585	0	50	DHAA	
Cc1cc(N2CCC(Cc3cc[nH]n3)CC2)c2ccc(F)cc2n1	2325857063	NTTSLWHAMZRLJW-UHFFFAOYSA-N	324.403	3.865	0	50	DHAA	
Cc1ccc2ncc(-c3nc([C@@H](N)c4ccccc4)no3)cc2c1	2325858047	ZUQQEIXSWHIVLR-KRWDZBQOSA-N	316.364	3.641	0	50	DHAA	
O=C1C[C@H](CO)CN1c1ccc(-c2cccc3ccccc23)cc1	2325862047	HOUJCAGZXQDTIR-HNNXBMFYSA-N	317.388	3.852	0	50	DHAA	
O=C(Nc1nnc(-c2cccs2)s1)c1ccc(F)cc1	178724	SRQNCEADDRARJL-UHFFFAOYSA-N	305.359	3.658	0	50	DHAA	
CCOc1cccc(C(=O)N2CCCC[C@H]2c2cccnc2)c1	338178	DPXBKEXXUXUPHQ-SFHVURJKSA-N	310.397	3.848	0	50	DHAA	biogenic
C[C@@H](NC(=O)COc1ccc2c(c1)CCCC2)c1ccccc1	565858	OXERADOXIARYHU-OAHLLOKOSA-N	309.409	3.822	0	50	DHAA	
COc1ccc(OC)c(-c2csc(NC(=O)C3CCC3)n2)c1	1055237	GTECNUQVXVNMCR-UHFFFAOYSA-N	318.398	3.566	0	50	DHAA	
CC[C@H](c1cccc(C(=O)O)c1)[C@@H](C(C)=O)c1ccc(O)cc1	1602625	SQTDYMQRTGUSGR-MSOLQXFVSA-N	312.365	3.957	0	50	DHAA	biogenic,in-vitro
CCOC(=O)COc1ccc2ccccc2c1Br	2561745	HXBFRHSDMBEQDU-UHFFFAOYSA-N	309.159	3.544	0	50	DHAA	
Cc1cc(C(F)(F)F)nc2nn3c(C(F)(F)F)ccnc3c12	2807841	QIRQZYUEMVBAEF-UHFFFAOYSA-N	320.196	3.624	0	50	DHAA	
COc1ccccc1Oc1ccc(NC(=O)[C@H]2CCCO2)cc1	16303595	WZNLWECUNAFOMP-QGZVFWFLSA-N	313.353	3.605	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)NCC2	19907240	ADFOYEWFVUCSHF-QGZVFWFLSA-N	303.789	3.592	0	50	DHAA	
Cc1ccccc1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl	21806947	OBICGZWIQBXJBA-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
COc1cccc([C@@H](C)NC[C@@H]2CCCN3CCCC[C@H]23)c1	55099638	ASZXTKWSJUWJPA-HHXXYDBFSA-N	302.462	3.610	0	50	DHAA	
Fc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1	55543512	ALONLAGUXLFKHN-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
COc1ccccc1OC1CN(Cc2ccc3occc3c2)C1	72143377	MZCMVMKGCKYXOL-UHFFFAOYSA-N	309.365	3.705	0	50	DHAA	
c1ccc(-c2noc([C@H]3CCCN3CCc3ccccn3)n2)cc1	77379636	BUSVBDUUBORULJ-QGZVFWFLSA-N	320.396	3.511	0	50	DHAA	
CC(=O)c1ccc(-c2nccn2-c2cc(C(=O)O)ccc2F)cc1	77455023	POLDNRVHKPTNKM-UHFFFAOYSA-N	324.311	3.579	0	50	DHAA	
CCSCCN(C(=O)c1cnc(CC)nc1)C1CCCCC1	95363675	JVNQUJWVUYRHHC-UHFFFAOYSA-N	321.490	3.567	0	50	DHAA	
Fc1ccc2c(c1)[C@H](NCc1ccc(OCC3CC3)nc1)CC2	131350054	MEIIKZWKCYODKH-GOSISDBHSA-N	312.388	3.787	0	50	DHAA	
CC(C)(O)[C@@H](F)CN(Cc1ccccc1)Cc1ccccc1	149594698	XGKNZPOYMFGAHD-SFHVURJKSA-N	301.405	3.798	0	50	DHAA	
C[C@H](CNc1ccccc1)NC(=O)Nc1ccc2cc[nH]c2c1	194339361	FTEWVXMXQPZQIB-CYBMUJFWSA-N	308.385	3.790	0	50	DHAA	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@@H](C)c1ccc(F)c(F)c1	229557126	BZEBIVQVTUXHKV-UYHISHBKSA-N	322.399	3.501	0	50	DHAA	
C[C@@H](CCC(=O)N(C)Cc1ccccc1Cl)N1CCCC1	426507836	GHYCJWIYCNOIFH-AWEZNQCLSA-N	308.853	3.563	0	50	DHAA	
CC(C)(C)c1nc2ncccn2c1-c1ccc(CCC(=O)O)cc1	534641401	PWXYFIYPQIYIJB-UHFFFAOYSA-N	323.396	3.711	0	50	DHAA	
O=C(O)c1ccoc1CN1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21	652416150	KNXOBSLITUMZFE-USXIJHARSA-N	311.381	3.746	0	50	DHAA	
COC1CCC(N[C@@H](c2ccccc2F)C2CCOCC2)CC1	903187096	YCZOAGWKHYZVHY-LADRWXRNSA-N	321.436	3.841	0	50	DHAA	
CC[C@@H](c1ccccn1)N(C)Cc1ccc(OC)c(COC)c1	952989603	RGMOYFPCIMMRJO-SFHVURJKSA-N	314.429	3.820	0	50	DHAA	
O=C(Nc1cccc2cnccc12)[C@@H]1CCOc2ccccc21	1351097702	VNMYPPLJRNNHCA-MRXNPFEDSA-N	304.349	3.740	0	50	DHAA	
Cc1[nH]c2ccccc2c1SCCN[C@@H]1CCCOCC1	1462675165	ZPKWTJRTSZDMKT-CQSZACIVSA-N	304.459	3.727	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC2(CC(F)C2)C1	1875313080	WHCPEYLIPXUDLI-UHFFFAOYSA-N	315.310	3.599	0	50	DHAA	
C=CC(=O)N[C@H](c1ccccc1)c1ccccc1OC(F)(F)F	1875375197	UURXSCRFJLQBJH-MRXNPFEDSA-N	321.298	3.977	0	50	DHAA	
CN(c1nccn2ccnc12)[C@@H]1CCC[C@H]1Cc1ccccc1	2325865066	LQQXVONBVWLZSY-DLBZAZTESA-N	306.413	3.577	0	50	DHAA	
COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12	181804	LWEMFBNCOKHSGA-UHFFFAOYSA-N	323.348	3.780	0	50	DHAA	
CC1(C)C[C@](C)(c2ccc(O)cc2O)Oc2cc(O)ccc21	191594	HXYZNXAJUVMACY-GOSISDBHSA-N	300.354	3.779	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)COc2ccccc2Cl)cc1	372357	DXTUYGBGFKSVBW-GFCCVEGCSA-N	319.788	3.605	0	50	DHAA	
COc1ccc(C(=O)Nc2nc(C(C)(C)C)cs2)c(OC)c1	413030	PGTKPYVYUMAHKC-UHFFFAOYSA-N	320.414	3.710	0	50	DHAA	
COc1ccccc1Cc1noc(-c2ccccc2Cl)n1	442925	IECFENLLPYFWAO-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
COc1cc(CO)c(Br)cc1OCc1ccccc1	470770	QIBAIRHXPRWLHK-UHFFFAOYSA-N	323.186	3.529	0	50	DHAA	
CCOc1cc(C=O)ccc1OC(=O)c1cccc(Cl)c1	566024	GNWKYSLHWBZUGX-UHFFFAOYSA-N	304.729	3.770	0	50	DHAA	
Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)C1CCCC1	999926	AENYFGKPRWVHDB-UHFFFAOYSA-N	315.392	3.816	0	50	DHAA	
CCc1nnc(NC(=O)CCCOc2cc(C)ccc2C)s1	1779944	GIHKEUUCMBYYPD-UHFFFAOYSA-N	319.430	3.515	0	50	DHAA	
CC(C)[C@@]12CC[C@@](C)(O1)[C@H](Oc1cccc(Cl)c1CN)C2	4110221	XDWGFIVVEJQCFN-ZACQAIPSSA-N	309.837	3.914	0	50	DHAA	
O=C(O)Cc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1	4649242	DXDNYUURPMDPLH-UHFFFAOYSA-N	324.163	3.873	0	50	DHAA	
COc1ccccc1-n1c(Cc2cccs2)n[nH]c1=S	5570287	JSQXPLUBCGWMHF-UHFFFAOYSA-N	303.412	3.591	0	50	DHAA	
CCc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1	13328866	FIDOKGRFFPBQDC-JTQLQIEISA-N	303.383	3.530	0	50	DHAA	
O=C(c1ccc2ccccc2c1)N1CCN(C2CCCCC2)CC1	13745594	AAJVNUHLLWIHMJ-UHFFFAOYSA-N	322.452	3.930	0	50	DHAA	
O=C(Nc1nccs1)c1ccc(NC(=O)C2CCCC2)cc1	16650780	DXQXXJFLHHMDOX-UHFFFAOYSA-N	315.398	3.524	0	50	DHAA	
Cc1sc2ncn(C3CC(C)(C)NC(C)(C)C3)c(=O)c2c1C	32519470	NZKIFYFXOAMVQD-UHFFFAOYSA-N	319.474	3.557	0	50	DHAA	
Cc1noc2nc(C(C)C)cc(C(=O)NCc3ccccc3)c12	49548492	DCGOQJYTUKPWQR-UHFFFAOYSA-N	309.369	3.585	0	50	DHAA	
CC[C@H](C)Oc1ccc(CN(C)Cc2noc(C)n2)cc1Cl	55099056	DGSJIGWMVPRDIY-NSHDSACASA-N	323.824	3.841	0	50	DHAA	
Cc1ccsc1CN(C)C(=O)c1cnc(C(C)C)nc1C	71755184	PUFKUSJAAUOMCN-UHFFFAOYSA-N	303.431	3.551	0	50	DHAA	
CCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc(C(C)C)cc1	77524668	IGBNMZZBHSROBF-KRWDZBQOSA-N	317.429	3.758	0	50	DHAA	
CC(C)c1cc(C(=O)NCCc2c(F)cccc2Cl)no1	82106718	OEKMRXXXOMFDDY-UHFFFAOYSA-N	310.756	3.563	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N1CC[C@](C)(O)C(C)(C)C1	91915043	VJXYOVLJJAZWFQ-INIZCTEOSA-N	310.825	3.663	0	50	DHAA	
CC(=O)Nc1ccccc1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2	101268330	OZYKECDIWRBBAF-KUHUBIRLSA-N	314.429	3.686	0	50	DHAA	
CCO[C@@H]1C[C@@H](NC(=O)Nc2cscc2C)C12CCCC2	123656366	MIPIGKOXMOVCLJ-ZIAGYGMSSA-N	308.447	3.916	0	50	DHAA	
COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O	149189551	WJGPMRFWBJZJOQ-UHFFFAOYSA-N	309.321	3.828	0	50	DHAA	
Cc1ccc2[nH]c([C@@H]3CCCN([C@@H](C)c4cnccn4)C3)nc2c1	184701752	KBESNSDOKGJHPN-LSDHHAIUSA-N	321.428	3.602	0	50	DHAA	
CC(F)(F)c1cccc(NCc2noc(C3CCOCC3)n2)c1	187589016	VCETXQNNVZOHGA-UHFFFAOYSA-N	323.343	3.687	0	50	DHAA	
O=C1Nc2ccccc2CC[C@H]1Sc1nncc2ccccc12	187864197	ZVNJHYJNRRWQMO-MRXNPFEDSA-N	321.405	3.675	0	50	DHAA	
Cc1nnc(C[S@@](=O)[C@@H](C)c2ccc(Cl)cc2)n1C1CC1	194543515	WMRBLESCFFTGJN-CHNSCGDPSA-N	323.849	3.585	0	50	DHAA	
Cc1c(C2CC2)n[nH]c1NC(=O)[C@H](C)O[C@@H]1CCC[C@@H](C)C1	195530374	INNRUTNEBHZEKG-SCDSUCTJSA-N	305.422	3.518	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)NC1(c2ccccc2C)CC1	215092404	MLLHMQIEADJMIL-UHFFFAOYSA-N	311.429	3.754	0	50	DHAA	
Cc1ccc(OCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)c(C)c1	241161319	JZVNBKQLFCHFKC-RSJGLCBASA-N	313.441	3.623	0	50	DHAA	
O=C(Nc1cnsn1)c1cc(-c2ccco2)nc2ccccc12	813376219	HFLXCEVHLZGZPP-UHFFFAOYSA-N	322.349	3.599	0	50	DHAA	
CC[C@@H](Cc1ccco1)NCCC(=O)Nc1cccc(C)c1	822620638	CWCHPXFTIKXFHO-HNNXBMFYSA-N	300.402	3.528	0	50	DHAA	
c1coc(CN2CCC(N[C@@H]3CCCc4ccccc43)CC2)c1	952988314	LBSJRMSOGXQWEF-HXUWFJFHSA-N	310.441	3.911	0	50	DHAA	
C=CC(=O)N(C)C[C@@H](CC)Oc1ccc(Cl)c(Cl)c1	1262556698	ZJSHTTXKLJYUIR-SNVBAGLBSA-N	302.201	3.795	0	50	DHAA	
Cc1nnc([C@H]2CCCN(Cc3cccc4cccnc34)[C@H]2C)o1	1775959311	OUHSQHKWBLPMGV-GUYCJALGSA-N	322.412	3.694	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1cccc2ncsc12	1940196186	QHMWGHYBRLDWMF-OAHLLOKOSA-N	311.410	3.915	0	50	DHAA	
CC1(Cn2nc(-c3ccc(Cl)cc3)ccc2=O)CC(F)(F)C1	2325806987	RZIVFKBYGWYHNH-UHFFFAOYSA-N	324.758	3.999	0	50	DHAA	
O=c1cc(C(F)F)ncn1Cc1ccccc1-c1ccccc1	2325821372	JRNOVDGNQYPDSD-UHFFFAOYSA-N	312.319	3.896	0	50	DHAA	
OCc1cc(Oc2cnc(C(F)F)cn2)cc(C(F)(F)F)c1	2325841293	NBLVXSDTFPZRFQ-UHFFFAOYSA-N	320.217	3.718	0	50	DHAA	
OC1(c2cccc3ccccc23)CN(c2ccncc2Cl)C1	2325854524	ILFFMGBQJQJTQB-UHFFFAOYSA-N	310.784	3.596	0	50	DHAA	
C[C@H](NC(=O)c1cccc(-c2cc[nH]n2)c1)[C@H]1C[C@H]2CC[C@H]1C2	2325865030	KFRLCYBDRKFFAO-AYMQEEERSA-N	309.413	3.631	0	50	DHAA	
CCCN1CCC[C@]2(CCCN2Cc2ccccc2Cl)C1=O	2356152109	AJBHCSNJKGYFQO-SFHVURJKSA-N	320.864	3.707	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1	299542	OOEMKBMZBZPBDD-UHFFFAOYSA-N	311.381	3.835	0	50	DHAA	
COCc1cc(Br)c(COC)cc1Br	393352	UYZHRFSZANMPME-UHFFFAOYSA-N	324.012	3.504	0	50	DHAA	
CCC(=O)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl	457069	AWKSLBORKJTTPQ-UHFFFAOYSA-N	311.621	3.870	0	50	DHAA	
O=C(COc1ccccc1Cl)Nc1cccc2cccnc12	556643	SWKQAMBUYCILDS-UHFFFAOYSA-N	312.756	3.906	0	50	DHAA	
CC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1	613156	DRIFCVKOULTTDV-UHFFFAOYSA-N	311.366	3.874	0	50	DHAA	
O=C(Nc1ccc(Br)cn1)c1cccc(Cl)c1	1228821	AMDLCYLFALUCBJ-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	2133576	PPGVCYYGOBXGAH-UHFFFAOYSA-N	304.390	3.708	0	50	DHAA	
CCc1ccc2c(C)nc(NC3=NC(C)=CC(C)(C)N3)nc2c1	2504196	MNTVDRZFXXQEPQ-UHFFFAOYSA-N	309.417	3.554	0	50	DHAA	
FC(F)(F)c1cc(OC2CCNCC2)cc(C(F)(F)F)c1	2513140	YUAIXNGZJQEDPG-UHFFFAOYSA-N	313.241	3.855	0	50	DHAA	
COc1cc(C)ccc1OCC(=O)Nc1ccccc1Cl	3510610	UGZGFCPGOKYYER-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
CCN(CCC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1	4525449	ZECNSAJNCCUDHY-UHFFFAOYSA-N	318.367	3.816	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1c(Cl)cccc1Cl	4542523	VCYXOMIOBKENPQ-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
O=C1CCCc2ccc(cc2)Cc2ccc(cc2)CCC[C@H]1O	4788086	OUVYYDZJUXCSGO-HXUWFJFHSA-N	308.421	3.866	0	50	DHAA	
Cc1c(C)n(CC(C)C)c2ncnc(NCc3ccncc3)c12	9421918	KAAHXLBGGMNVCJ-UHFFFAOYSA-N	309.417	3.711	0	50	DHAA	
Cc1ccccc1N1CCN(C(=O)c2cccc(Cl)c2)CC1	13072594	HMNFQCUPTNSRSN-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
CCCc1cc([C@H]2CCCN2C(=O)c2ccccc2OC)no1	21719304	RPLSCLIDZRONMF-MRXNPFEDSA-N	314.385	3.613	0	50	DHAA	
COc1ccc(CC[C@H](C)N[C@@H](C)CCCC(C)(C)O)cc1	23283020	SGLFAELVOKUDOS-HOTGVXAUSA-N	307.478	3.936	0	50	DHAA	
FC(F)(F)c1ccnc(Br)c1Br	30714879	IVEVXLCTUVYZDJ-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	in-vitro
Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)c1	38695926	YEPVJFKNBXNDDI-UHFFFAOYSA-N	308.381	3.683	0	50	DHAA	
Cc1c(CN2CCC[C@@H](c3ccn[nH]3)C2)[nH]c2ccc(F)cc12	67983015	AWFAHZDUESCKMH-CYBMUJFWSA-N	312.392	3.718	0	50	DHAA	
Fc1ccc(N[C@@H]2CCCN(c3cnc4ccccc4n3)C2)cc1	72167882	IFBRSNBXYUIJHE-MRXNPFEDSA-N	322.387	3.850	0	50	DHAA	
Cc1nc(CC(=O)N2CCCC[C@@H]2c2cccc(F)c2)cs1	77457263	QRJDQAAPDBCZFI-MRXNPFEDSA-N	318.417	3.887	0	50	DHAA	
O=C(Nc1ccccc1)OCCCN1CC2CCC(CC2)C1	96027329	KEVVQCUGMZLESC-UHFFFAOYSA-N	302.418	3.747	0	50	DHAA	
COC(=O)c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)cc1F	97757174	CXTRWINSAFFQKY-UHFFFAOYSA-N	322.719	3.719	0	50	DHAA	
O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@H]1CCCCO1	139789042	FYMOTGPIEPIIIK-LJQANCHMSA-N	309.409	3.581	0	50	DHAA	
O=C(Nc1ccncc1F)N[C@H]1CCOc2c(Cl)cccc21	184201481	LOQIAIBUXIWYSQ-LBPRGKRZSA-N	321.739	3.519	0	50	DHAA	
COCCC[C@H](C)C(=O)N1CCCSc2ccc(F)cc21	190443690	FECSEFYGXPKAKO-LBPRGKRZSA-N	311.422	3.717	0	50	DHAA	
c1ccc(COCCCOCCCO[C@@H]2CCCCO2)cc1	197426319	KXJUBMGWPSUXSR-GOSISDBHSA-N	308.418	3.543	0	50	DHAA	
Nc1ccc(OCCOCc2ccccc2)c(C(F)(F)F)c1	217367964	LFAIKWSVEUKSLV-UHFFFAOYSA-N	311.303	3.883	0	50	DHAA	
Cc1ccc(CCNC(=O)c2ccc(N3CCCCC3)cc2)o1	223719192	FFGQLKGWHBUXMW-UHFFFAOYSA-N	312.413	3.551	0	50	DHAA	
COc1ccc(C(=O)N2CC[C@@H](c3cccc(F)c3)C2)c(F)c1	225548652	RFFILCHFRBDDJH-CYBMUJFWSA-N	317.335	3.603	0	50	DHAA	
Cc1noc(C)c1Cc1nc([C@H](c2ccccc2)C2CC2)no1	225554258	ALUHBIZWFMFHEU-QGZVFWFLSA-N	309.369	3.807	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(C(=O)c2cc3ccccc3s2)C1	237969373	PXBXUEJZVOMLTL-LBPRGKRZSA-N	317.410	3.618	0	50	DHAA	
c1ccc2c(c1)OC1(CCC1)C[C@@H]2N[C@@H]1CCN2CCC[C@H]2C1	252517696	OTWPDRCIRATEGQ-RYRKJORJSA-N	312.457	3.649	0	50	DHAA	
Cc1cc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)cc2cccnc12	263484820	HCBJAWUGXJQENW-NXHRZFHOSA-N	324.424	3.761	0	50	DHAA	
c1ccc2c(C3CCN(c4nnc(C5CC5)o4)CC3)c[nH]c2c1	275931648	BYYIIFUQOVKERH-UHFFFAOYSA-N	308.385	3.812	0	50	DHAA	
Cc1c(Cl)c(CN[C@](C)(Cc2ccccc2)C2CC2)nn1C	421386219	RPCGTGDDAWSYEZ-GOSISDBHSA-N	317.864	3.883	0	50	DHAA	
Cc1cc(F)cc(N2C(=O)N[C@@H](C3CCCCCC3)C2=O)c1	653525350	NIOCQZRAYUKONR-HNNXBMFYSA-N	304.365	3.529	0	50	DHAA	
CCCCn1nc(-c2ccco2)nc1Cc1csc(C)n1	822888871	OSJDIHNLGYFKDD-UHFFFAOYSA-N	302.403	3.694	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cc2c(C)cccn2c1	935125041	SCKOGWLGBMTHQM-INIZCTEOSA-N	322.412	3.565	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cccc(F)c3Cl)C[C@@H]21	1704332463	XHNAFMHFZIQKBU-HACGYAERSA-N	311.828	3.852	0	50	DHAA	
C=CC(=O)NCc1ccccc1-c1ccc(CN2CCCC2)cc1	1875366333	BDQAZFFGJLSCTK-UHFFFAOYSA-N	320.436	3.752	0	50	DHAA	
CC1(c2cccc(NC(=O)Nc3ccc4c(c3)C[C@@H](O)C4)c2)CC1	2325865168	PZGKPAKZSPEVHA-SFHVURJKSA-N	322.408	3.842	0	50	DHAA	
CC1CCN(c2ncnc3ccc(Br)cc23)CC1	101751	UAIPHPHTBXCNHC-UHFFFAOYSA-N	306.207	3.629	0	50	DHAA	
CCOc1ccccc1NS(=O)(=O)c1ccc(C)c(C)c1C	310720	QFRPFTOLJNKZAW-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
COc1cc(NC(=O)CCC2CCCC2)cc(OC)c1OC	452839	KMVAFBHZALFKSP-UHFFFAOYSA-N	307.390	3.621	0	50	DHAA	
CC(C)CNC(=O)c1ccccc1NC(=O)Nc1ccccc1	470937	NOAGFLMBLLABJI-UHFFFAOYSA-N	311.385	3.716	0	50	DHAA	
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2Cl)cc1	2789185	KBQHAJPHLVALCZ-UHFFFAOYSA-N	324.207	3.861	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1	3907639	UMYKLUUYYCEWGR-UHFFFAOYSA-N	312.300	3.747	0	50	DHAA	
CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccccc1	4749904	CAARJBVRQMMMRU-XJKSGUPXSA-N	311.381	3.786	0	50	DHAA	
O=C(C[C@@H](c1c[nH]c2ccccc12)C(F)(F)F)OCCF	5739665	KMDRRNMWZJYKSS-NSHDSACASA-N	303.255	3.717	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc2nc(Cc3ccccc3)oc2c1	8611322	OIBNBEARUJRZED-ZDUSSCGKSA-N	308.381	3.947	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1	12379640	CSWQXBSYDSIUIR-NYYWCZLTSA-N	314.772	3.950	0	50	DHAA	
COc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)cc2O)cc1	18083446	AZSKFDMVCSRCDG-UHFFFAOYSA-N	312.325	3.597	0	50	DHAA	
Cc1nsc(NC(=O)N2CCCC[C@H]2c2cccc(F)c2)n1	55401596	QSGVIGWOGMEOHF-ZDUSSCGKSA-N	320.393	3.745	0	50	DHAA	
Cc1ccccc1N1CCN(Cc2cccc(Cl)c2)CC1	55542898	XAOVBPDVXPNDIN-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Fc1cccc(-c2n[nH]cc2-c2nc(Cc3ccccc3)n[nH]2)c1	67695566	ZKPZGIPDOSZPLA-UHFFFAOYSA-N	319.343	3.592	0	50	DHAA	
CC(=O)NCC[C@@H]1CCCN(Cc2c(C)ccc3ccccc23)C1	67975802	GCHQROZGEDFSAO-SFHVURJKSA-N	324.468	3.886	0	50	DHAA	
Clc1ccc2nc(N3CC(c4ccccn4)C3)sc2c1	71767937	BOQLRCMKAKJHBD-UHFFFAOYSA-N	301.802	3.949	0	50	DHAA	
CCn1nc(C2CCOCC2)nc1-c1cc(-c2ccccc2)on1	96141338	UKPXUWKEUSTGQU-UHFFFAOYSA-N	324.384	3.514	0	50	DHAA	
CS(=O)(=O)Cc1ccc(-c2cccc(Cl)c2Cl)nc1	97173117	PTBNIGLCFNVQOE-UHFFFAOYSA-N	316.209	3.600	0	50	DHAA	
CCn1cc(CN(C(=O)Nc2ccc(F)cc2C)C(C)C)cn1	97655477	PCLUHPLOYSHIHO-UHFFFAOYSA-N	318.396	3.793	0	50	DHAA	
O=C(CCC1CC1)NCCCO[C@@H]1CCCc2ccccc21	115075809	RKMXIKCCTQLOEG-GOSISDBHSA-N	301.430	3.777	0	50	DHAA	
Cc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C(C)C)on2)cc1	121989225	LWFBEKBRSKMPGX-INIZCTEOSA-N	312.413	3.954	0	50	DHAA	
CCc1ncnc(N[C@H](C)c2cn(C(C)(C)C)nc2C)c1F	130570722	YBDJAPMHGOHEQP-SNVBAGLBSA-N	305.401	3.611	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)[C@H]2C[C@@H]2c2cccc3ccccc23)no1	153173252	LDBPIOUJCNUYRR-JECHBYEQSA-N	321.380	3.512	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc(SC(C)(C)C)cc2)CC[C@H]1O	170609725	AWFCZNSCDKSLCS-SWLSCSKDSA-N	322.474	3.812	0	50	DHAA	
C[C@@H](Nc1cnn(CC2CC2)c1)c1nnc(-c2ccccc2)o1	186367053	YCVFBBVHEKHUOW-GFCCVEGCSA-N	309.373	3.516	0	50	DHAA	
Cc1ccc(NCC[C@@H]2CCCO2)c(OCC(F)(F)F)c1	189627608	LAQYREKLVHIZTB-LBPRGKRZSA-N	303.324	3.917	0	50	DHAA	
CC(C)c1c(NCc2ncc[nH]2)cnn1-c1ccccc1Cl	191730239	FOKJAYXJEMJTJX-UHFFFAOYSA-N	315.808	3.984	0	50	DHAA	
CCn1c(C)cc(C(=O)N2CCC(c3ccncc3)CC2)c1C	192269801	VKALPDKMZFVLLY-UHFFFAOYSA-N	311.429	3.540	0	50	DHAA	
COc1ccc(CNc2cnn(C3CCCC3)c2C)cc1O	195456587	GNQYAVWBLZTKBP-UHFFFAOYSA-N	301.390	3.633	0	50	DHAA	
O=C(CN1CC[C@H]2CCCC[C@H]2C1)Nc1cc(Cl)ccc1F	239415366	UFXUJLFVHSBNKX-OLZOCXBDSA-N	324.827	3.930	0	50	DHAA	
ON1[C@H]2CCCC[C@H]2N(O)[C@@H]1c1ccc(Cl)cc1Cl	245325595	GBTQIQHSKGDVDJ-ITGUQSILSA-N	303.189	3.699	0	50	DHAA	
CC[C@@H](NC(=O)C1=C(C)OCCS1)c1cccc(Cl)c1	253419436	SXJPSYDFKACXHE-CYBMUJFWSA-N	311.834	3.902	0	50	DHAA	
C/C(=C\c1ccc(C)cc1)C(=O)N1CCC(n2cc(C)cn2)CC1	378502071	XKSQSMIHUUOPKL-SFQUDFHCSA-N	323.440	3.767	0	50	DHAA	
CC[C@@H](CNc1ccc(S(=O)(=O)CC)cc1)CC(F)(F)F	402675308	PJAAQYLJJZCRCG-LLVKDONJSA-N	323.380	3.871	0	50	DHAA	
CCc1cc(Cl)ccc1NC(=O)NCC[C@H]1CCCOC1	426661358	QOHBPFVECGWSDN-GFCCVEGCSA-N	310.825	3.841	0	50	DHAA	
Cc1ccoc1C(=O)Nc1ccc(OC[C@H]2CCCCO2)cc1	885939252	ZJNKCMOPFLFPSS-MRXNPFEDSA-N	315.369	3.788	0	50	DHAA	
Oc1nc([C@H]2CCCCO2)nc2sc3c(c12)CCCCC3	952994004	NIRWKCYZPDTSAQ-LLVKDONJSA-N	304.415	3.907	0	50	DHAA	
Cc1cnn(C2CCCC2)c1NC(=O)c1cncc(Cl)c1	1506414384	YMYDWGNYONMCKW-UHFFFAOYSA-N	304.781	3.607	0	50	DHAA	
Cc1cnn(C2CCCC2)c1NC(=O)c1cn2cccc(C)c2n1	1529151397	BUDPOJMRGGMTNX-UHFFFAOYSA-N	323.400	3.515	0	50	DHAA	
Cc1ccc(CN2CCC(c3ccnc(O)c3)CC2)cc1F	1772703958	AHNXFMNAXHDNFY-UHFFFAOYSA-N	300.377	3.614	0	50	DHAA	
Oc1nc2cccc(-c3cc(OC(F)(F)F)ccc3O)c2[nH]1	1772814090	JRPHVHURVBSEHL-UHFFFAOYSA-N	310.231	3.540	0	50	DHAA	
NC[C@@H](C(=O)N1CCC[C@@H](C2CCCCC2)C1)c1ccccc1	1875269097	FHFJICNAYGIWPY-RTBURBONSA-N	314.473	3.548	0	50	DHAA	
C[C@@H]1COC[C@H](C)[C@H]1NCCc1c[nH]c2c(F)cc(Cl)cc12	2325763298	WODLQGROKHLGRB-CDMJZVDBSA-N	324.827	3.764	0	50	DHAA	
Cc1nc(CN2CC[C@@H](c3ccccc3)CCC2=O)cs1	2356167154	UBQDLOMZUATRTG-HNNXBMFYSA-N	300.427	3.748	0	50	DHAA	
COc1cc(C=O)cc(Br)c1OCc1ccccc1	37197	LHBCOPLQBMQCAF-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3	133712	UFLSRRPSVCFESK-UHFFFAOYSA-N	314.435	3.658	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)cc1	267432	CCRNXULVNNLQAN-UHFFFAOYSA-N	321.332	3.772	0	50	DHAA	
O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1ccc(F)cc1	407461	RJPBPNMJNRVWHQ-UHFFFAOYSA-N	323.154	3.891	0	50	DHAA	
CCOc1cc(/C=C/C(=O)O)ccc1OCc1cccc(F)c1	586402	PLZCHVMCKUMLRU-VQHVLOKHSA-N	316.328	3.901	0	50	DHAA	
CCCC(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1	620255	CGJNEWQOXXTQJV-UHFFFAOYSA-N	322.408	3.624	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)NCCc1cccc(Cl)c1	1217754	NHODEHCZCCSWHC-UHFFFAOYSA-N	324.207	3.731	0	50	DHAA	
CCCn1c(CNC(=O)c2ccc(F)cc2)nc2ccccc21	2721250	NNPDDOXKZAEOOE-UHFFFAOYSA-N	311.360	3.515	0	50	DHAA	
O=C(Cn1cnc2ccccc21)c1ccc(Br)cc1	3833057	USRWELRPHGNMMU-UHFFFAOYSA-N	315.170	3.682	0	50	DHAA	
C[C@@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1	6253059	FHVMOHWTLMVFKD-SSDOTTSWSA-N	315.241	3.873	0	50	DHAA	
COc1cc(-c2n[nH]c(=S)n2C2CC2)ccc1OC(F)F	8470982	HXCMXYGMODKWJP-UHFFFAOYSA-N	313.329	3.553	0	50	DHAA	
COCCN(Cc1nc(-c2ccccc2C)oc1C)C(C)C	11946089	WELLITHSRLXGNB-UHFFFAOYSA-N	302.418	3.815	0	50	DHAA	
CC(=O)c1cccc(CN2CCC[C@H](Nc3ccccc3)C2)c1	12320411	KKBYWNQBUZQRQI-FQEVSTJZSA-N	308.425	3.966	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)/C=C/c1ccccc1Cl	14641798	SZUZBVFPIJEWBV-ZHACJKMWSA-N	315.756	3.779	0	50	DHAA	
Cc1ccc(-c2nc(NC(=O)c3cc(C)on3)sc2C)cc1	16604835	ZHXYSMUEDYKPPB-UHFFFAOYSA-N	313.382	3.976	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCCC[C@H]1O	16626398	SVPDYELOYLXYBO-RBUKOAKNSA-N	309.409	3.729	0	50	DHAA	
Cc1nc(-c2cccnc2)sc1C(=O)N1CCCCCC1	16649900	XJGGUHIQNWGHQM-UHFFFAOYSA-N	301.415	3.530	0	50	DHAA	
CCOc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1	19842276	ZIVIVDYCEMTWPW-UHFFFAOYSA-N	324.468	3.712	0	50	DHAA	
C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(F)cc4)cn1c23	33088853	HLIMQIZONRRGNS-NSHDSACASA-N	322.339	3.510	0	50	DHAA	
O=C(O)c1cc(-c2ccc(F)cc2)nn1Cc1ccc(F)cc1	44672162	YCYWQNZBOAKDCQ-UHFFFAOYSA-N	314.291	3.575	0	50	DHAA	in-vitro
CC(C)(C)O[C@H]1C23CCCCC2(CCCC3)CS1(=O)=O	45027841	SILQKWRELKSLHO-IUDNXUCKSA-N	300.464	3.677	0	50	DHAA	
C[C@H](C(N)=O)n1cnc(-c2ccccc2)c1CCC1CCCC1	65461902	YOWMYWIYKQEEPB-CQSZACIVSA-N	311.429	3.719	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)c2ccc(O)c(Cl)c2)C2CC2)c1	67713499	STESACKPLQSENH-INIZCTEOSA-N	316.788	3.630	0	50	DHAA	
O=c1oc2ccc(Br)cc2cc1-c1cccnc1	71769982	NNOZSJQICUXODM-UHFFFAOYSA-N	302.127	3.618	0	50	DHAA	
CCCn1ncnc1-c1ccccc1C(=O)N(C(C)C)C(C)C	96130559	NQKRAXRBSVAZMA-UHFFFAOYSA-N	314.433	3.614	0	50	DHAA	
O=C(Nc1ccccc1Br)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	101761302	RSJIBLVDPKATHW-VDUILEQBSA-N	306.203	3.680	0	50	DHAA	
CCO[C@H]1C[C@H](NC(=O)c2ccc3cc[nH]c3c2)C12CCCC2	174576551	UIIRSTJGXCABMX-IRXDYDNUSA-N	312.413	3.636	0	50	DHAA	
C[C@H](NCc1ccc(Oc2cnccn2)cc1)c1cccc(O)c1	195454546	DSKXJEGVJDEAOX-AWEZNQCLSA-N	321.380	3.825	0	50	DHAA	
Fc1cccnc1NCc1ccnc(OC2CCCCC2)c1	225462310	RDAPTCCMGZSEFG-UHFFFAOYSA-N	301.365	3.939	0	50	DHAA	
O=C(c1ccco1)N1N=C(c2ccsc2)C[C@H]1c1ccco1	225517312	BAXDDZPJLGALJB-ZDUSSCGKSA-N	312.350	3.926	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2cn3cccc(C)c3n2)no1	252489302	JNVZHHDHOGZZQO-QGZVFWFLSA-N	310.401	3.666	0	50	DHAA	
COCC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)CCC1	337432088	GFZBNDZIJWONLW-UHFFFAOYSA-N	316.323	3.644	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)NCc2oc3ccccc3c2C)c1C	952987491	DXNAHXKXPBKWLV-UHFFFAOYSA-N	324.380	3.819	0	50	DHAA	
Cc1cc(N2C[C@H](C)[C@@](O)(C3CC3)C2)nc2cc3c(cc12)CCC3	1565514191	NMPUCQSGJFMZAR-LHSJRXKWSA-N	322.452	3.629	0	50	DHAA	
CC(C)Sc1nnc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)s1	1615750630	CEJKZCRELPEWPL-NEPJUHHUSA-N	319.455	3.781	0	50	DHAA	
O=C(Nc1nccc(C2CC2)n1)N1CCC[C@@H]1c1cccs1	1775989681	FRWXMEQETXRLIE-CYBMUJFWSA-N	314.414	3.785	0	50	DHAA	
CC1(CN2CCC[C@@H]3O[C@H](c4ccccc4)C[C@@H]32)CSC1	1875394200	YHXGONAXJTVWJC-ULQDDVLXSA-N	303.471	3.734	0	50	DHAA	
CN(Cc1ccn(-c2ccccc2)n1)Cc1cnc(C(C)(C)C)[nH]1	2325810728	AFUQPPLODQHXIM-UHFFFAOYSA-N	323.444	3.525	0	50	DHAA	
Oc1ncnc2c(-c3cccc(CN4CCCC4)c3)cccc12	2325857889	SSZLMFUWAQNHAM-UHFFFAOYSA-N	305.381	3.598	0	50	DHAA	
Cc1sc2nc(C3(c4ccccc4)CCNCC3)cn2c1C	2356160577	YUKBFCVNEBGZFR-UHFFFAOYSA-N	311.454	3.682	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(Br)o2)cc1	259034	OLFARNHFTIFWBK-UHFFFAOYSA-N	310.147	3.693	0	50	DHAA	
Cc1cc(O)c(NC(=O)COc2ccc(Cl)cc2)cc1C	330856	NZCFYQVNCWRNTG-UHFFFAOYSA-N	305.761	3.680	0	50	DHAA	
O=C(Nc1nc2ccccc2[nH]1)c1cc(Cl)cc(Cl)c1O	390777	BXZSOXCWNPDJGO-UHFFFAOYSA-N	322.151	3.828	0	50	DHAA	
CC(=O)c1cn(CC(=O)N[C@H](C)c2ccccc2)c2ccccc12	614797	SPURGWXPHOCSSY-CQSZACIVSA-N	320.392	3.721	0	50	DHAA	
CCOc1ccccc1[C@H]1CC(c2cccs2)=NN1C(C)=O	1077279	ZWKUDUQSNHMOHO-OAHLLOKOSA-N	314.410	3.844	0	50	DHAA	
CCC(C)(C)C1CCC(NC(=O)C(=O)Nc2ccccc2)CC1	2812211	RIXCPOLUWFQJPT-UHFFFAOYSA-N	316.445	3.736	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)NCc2ccccc2Cl)cc1	4841170	OWTSLKSPPJXCKJ-UHFFFAOYSA-N	317.772	3.585	0	50	DHAA	
COCCOc1ccc(C(=O)Nc2ccccc2Cl)cc1	8723167	KXGNJEURMOSBGL-UHFFFAOYSA-N	305.761	3.618	0	50	DHAA	
Cc1nc2ccc(NC(=O)C3(c4ccccc4)CC3)cc2nc1C	8783097	VKMABYNSXBZFED-UHFFFAOYSA-N	317.392	3.917	0	50	DHAA	
Cc1nc(CCN2CCC(Oc3cccc(F)c3)CC2)cs1	20601622	CXZZHMXGDFSNCY-UHFFFAOYSA-N	320.433	3.677	0	50	DHAA	
OCC[C@H]1CN(CC2CCCCC2)CCN1CC1CCCCC1	23374176	VNASBOLHKIJHSV-FQEVSTJZSA-N	322.537	3.516	0	50	DHAA	
COc1cc(N[C@@H]2CCc3ccccc3C2)cc(OC)c1OC	23549734	ACFIDLHGFJLNON-OAHLLOKOSA-N	313.397	3.682	0	50	DHAA	
CCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O	27647307	CNVCBUGVTPVVJB-KJPDOMRESA-N	309.450	3.895	0	50	DHAA	in-vitro
COc1ccc(-c2cccc(C(=O)c3nccn3C)c2)c(C)c1	32500602	ITYROKHHCZWKNC-UHFFFAOYSA-N	306.365	3.635	0	50	DHAA	
Clc1ccc2[nH]c([C@@H]3CCCN3C[C@H]3CCCO3)nc2c1	52575063	QRDGSLHOFPEJTO-DOMZBBRYSA-N	305.809	3.532	0	50	DHAA	
CO[C@@H](C)c1cccc(NC(=O)N[C@@H](C)c2cccc(O)c2)c1	112423967	KTCIXQDHJIUNLZ-STQMWFEESA-N	314.385	3.982	0	50	DHAA	
Cc1cc([C@@H](C)NC(=O)N2CCc3ccc(F)cc3C2)c(C)o1	153937018	OCODRMOEQIWDGB-GFCCVEGCSA-N	316.376	3.864	0	50	DHAA	
CC[C@@H](NC(=O)c1ccccc1OC(F)F)c1ccc(C)cn1	222525278	GBUNNQKDEYAHOP-CYBMUJFWSA-N	320.339	3.873	0	50	DHAA	
COC1(CC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@@H]32)CCC1	376089878	ZCLZWXXAJKNKTD-KSZLIROESA-N	313.441	3.740	0	50	DHAA	
CCCCc1ccc(NC(=O)N(C)Cc2c[nH]nc2C)cc1	822884447	NDDSCAWWDSTGIN-UHFFFAOYSA-N	300.406	3.725	0	50	DHAA	
Cc1cccc(CN(Cc2ccccc2)C(=O)[C@@H]2CC2(C)C)n1	825230655	QLZVYDJAGKYDCH-SFHVURJKSA-N	308.425	3.965	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(Cc2cccc(-c3ccccn3)c2)C1	871621532	GBOJTTMYALBZGB-MRXNPFEDSA-N	324.424	3.825	0	50	DHAA	
O[C@H]1CCCN(Cc2scnc2C2CC2)c2ccccc21	1616023245	YEHPPRGNUNIKFV-HNNXBMFYSA-N	300.427	3.854	0	50	DHAA	
Cc1cccc(-c2ncc(-c3nccn3C3CCOCC3)cn2)c1	1857712929	XGKJYWOGGJTXOE-UHFFFAOYSA-N	320.396	3.667	0	50	DHAA	
Cc1nccc(Cl)c1C(=O)N1CC[C@@H](c2ccccc2)C1	1875256695	CMYJMPDVKXCSEH-CQSZACIVSA-N	300.789	3.673	0	50	DHAA	
COc1cc2c(-c3cc4nccnc4cc3C)cn(C)c2cn1	2325865359	ZJRGESZFWAJSBU-UHFFFAOYSA-N	304.353	3.501	0	50	DHAA	
O=C(NCc1cc2ncccc2[nH]1)c1ccc(SC2CC2)cc1	2325873653	ONQCCXMIRUVEBE-UHFFFAOYSA-N	323.421	3.747	0	50	DHAA	
CCc1ccn2cc(C3(c4ccccc4)CCNCC3)nc2c1	2356138532	DGQOVIXUCRBYGC-UHFFFAOYSA-N	305.425	3.566	0	50	DHAA	
O=C1CN=C(c2ccc(Cl)cc2)c2oc3ccccc3c2N1	51502	HXCVRHGLGHYWFQ-UHFFFAOYSA-N	310.740	3.876	0	50	DHAA	
CC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1	122220	XRNXRYYPIWPBSA-UHFFFAOYSA-N	317.772	3.869	0	50	DHAA	
O=C(O)c1cc(-c2cccs2)nn1-c1ccc(Cl)cc1	324068	UCZHRNRPTVAEGK-UHFFFAOYSA-N	304.758	3.952	0	50	DHAA	
CCN(CC)CCCCOc1ccc(Br)cc1	2494181	DFZVBVARUSCTJS-UHFFFAOYSA-N	300.240	3.950	0	50	DHAA	
C[C@@H]1CCC[C@@H](N2CCN(C(=O)c3cccc(Cl)c3)CC2)C1	4133697	RVWFFGFGNAMNDI-RHSMWYFYSA-N	320.864	3.677	0	50	DHAA	
CC(C)Oc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	6746670	ACYZXIXAVQYNOY-UHFFFAOYSA-N	318.461	3.513	0	50	DHAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)c1cccs1	10155782	GLECLMKNXBEOMW-GFCCVEGCSA-N	303.383	3.558	0	50	DHAA	
Cc1nn(-c2ccc(F)cc2)c(C)c1Cn1ccnc1C(C)C	71730617	XVGDIFGTPBJPNV-UHFFFAOYSA-N	312.392	3.996	0	50	DHAA	
COc1ccc2cc([C@H]3CN(c4ccncc4)CCO3)ccc2c1	71775515	UNRIDEONXLJPBM-HXUWFJFHSA-N	320.392	3.821	0	50	DHAA	
c1csc(CC[C@@H]2CCCCN2Cc2noc(C3CC3)n2)c1	77565356	OJFYHBQLDBUFGC-AWEZNQCLSA-N	317.458	3.996	0	50	DHAA	
CC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	84589076	PJVWKTKQMONHTI-OAHLLOKOSA-N	308.333	3.610	0	50	DHAA	biogenic,fda
Cc1ccc(NC(=O)COc2cccc(Cl)c2C)c(C)n1	119080972	OLFQDESXSLUFMN-UHFFFAOYSA-N	304.777	3.678	0	50	DHAA	
Cc1nnsc1C(=O)NCC1CCC(c2ccccc2)CC1	190517283	RRLPMODQHNMSDG-UHFFFAOYSA-N	315.442	3.550	0	50	DHAA	
Cc1nc(CC2CC2)sc1C(=O)N1CCc2ccc(F)cc21	190599097	ATDFCNPZOSRBJF-UHFFFAOYSA-N	316.401	3.746	0	50	DHAA	
COCCNc1ccccc1NC(=O)c1nccc2ccccc12	191231248	HJPIHTBOBAIROI-UHFFFAOYSA-N	321.380	3.545	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(F)cc1Cl	250775282	YCOWLQKYWAUWFK-KMUNFCNLSA-N	311.784	3.697	0	50	DHAA	
Nc1cc(C(F)(F)F)c(OC(F)F)cc1Br	263624679	SOKPIYBMMARJQR-UHFFFAOYSA-N	306.028	3.652	0	50	DHAA	
O=C(NCc1ccsc1)Nc1ccnn1C[C@H]1CC=CCC1	299795249	KYIRJISZTISONO-ZDUSSCGKSA-N	316.430	3.623	0	50	DHAA	
O=C(NCc1ccn(-c2ccccc2)n1)c1cc2ccccc2o1	342058096	PVFXVOZXYZBGQY-UHFFFAOYSA-N	317.348	3.549	0	50	DHAA	
Cn1c(CNc2nc(C3CCCC3)ns2)nc2ccccc21	817119891	GGUJWEVPNIJLJB-UHFFFAOYSA-N	313.430	3.695	0	50	DHAA	
COc1cccc(C)c1C(=O)NCc1ccccc1C(F)(F)F	824795737	ZOFUVFBULYFZKK-UHFFFAOYSA-N	323.314	3.952	0	50	DHAA	
Cc1c(N)cncc1-c1cc(F)ccc1OCC1CCOCC1	904745931	OJADXBWCAVRIOI-UHFFFAOYSA-N	316.376	3.584	0	50	DHAA	
C[C@@H]1C(=O)N2CCC[C@H]2CN1Cc1ccccc1-c1ccccc1	1772709961	NGNQDWJQSILSRS-APWZRJJASA-N	320.436	3.549	0	50	DHAA	
CCCOc1ccc(C(=O)NC2CCOCC2)cc1C(C)C	2325758241	WQHIQUYVPLGLJV-UHFFFAOYSA-N	305.418	3.508	0	50	DHAA	
O=C(Cc1cncc2ccccc12)N1CCC(Cl)=C(Cl)C1	2325760664	HUBBAUVQRVHECJ-UHFFFAOYSA-N	321.207	3.699	0	50	DHAA	
c1ccc(CCC[C@H]2CCCN(c3ccnc4nccn34)C2)cc1	2325842126	OWDHTRRDCYYBBM-SFHVURJKSA-N	320.440	3.969	0	50	DHAA	
CC1CCC([C@@](C)(O)CNCc2ccc3c(c2)CCC3)CC1	2325842207	RKXKNMFFEVMJMR-OAAAQFAESA-N	301.474	3.842	0	50	DHAA	
Cc1ccccc1-c1cnc(CN2CCN(C)c3ccncc32)o1	2325859287	ULYXXLQIMAMBAW-UHFFFAOYSA-N	320.396	3.501	0	50	DHAA	
CC(C)OC(=O)c1c(NC(=O)C2CC2)sc2c1CC[C@H](C)C2	35553	HDHVMFBBCSZRMM-JTQLQIEISA-N	321.442	3.787	0	50	DHAA	
O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1ccncc1	119493	PVOOSFGUHCOASL-UHFFFAOYSA-N	324.380	3.823	0	50	DHAA	
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccco1	127538	PPEYMUCFDGYDDW-UHFFFAOYSA-N	312.369	3.594	0	50	DHAA	
CCN(CC)c1ccc(NC(=O)COc2ccc(C)cc2)cc1	142239	LKYPNTKQTCZQAK-UHFFFAOYSA-N	312.413	3.859	0	50	DHAA	
COc1ccc(OC)c([C@H](C)NC(=O)CCc2ccccc2)c1	451259	UNMOZEJSLGIJEV-AWEZNQCLSA-N	313.397	3.514	0	50	DHAA	
C[C@H]1CN(C(=O)c2sc3ccccc3c2Cl)C[C@H](C)O1	464123	LJXMGMZOYDGWON-UWVGGRQHSA-N	309.818	3.804	0	50	DHAA	
O=C(Cc1cccs1)NCc1ccc(Cl)cc1Cl	617133	DXFVFPJVWXQHLI-UHFFFAOYSA-N	300.210	3.914	0	50	DHAA	
Cc1cc2oc(=O)c3c(c2cc1OC(=O)c1ccco1)CCCC3	1050212	SELQTZKWLFMLCX-UHFFFAOYSA-N	324.332	3.792	0	50	DHAA	
C[C@@H]1C(c2ccccc2)=[N+]([O-])[C@@](C)(c2ccc(Cl)cc2)N1O	1205912	DTVMNQRNCCSXAT-PXAZEXFGSA-N	316.788	3.606	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1	4819789	UJOKOFCXXUTHFD-RCBQFDQVSA-N	301.386	3.806	0	50	DHAA	
CCCCc1n[nH]c(SCC(=O)Nc2cccc(Cl)c2)n1	5869260	CLRWZLDQZZTCMG-UHFFFAOYSA-N	324.837	3.532	0	50	DHAA	
CC1(C)Cc2c(sc3nc(C4CCCCC4)[nH]c(=O)c23)CO1	9242588	OEPBIZPNYLMYFD-UHFFFAOYSA-N	318.442	3.884	0	50	DHAA	
Cc1ccccc1CNC(=O)c1ccc(CN2CCCCC2)cc1	10434136	JJGDSTFXMHCOBY-UHFFFAOYSA-N	322.452	3.911	0	50	DHAA	
Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c(C)c1	14291434	XECJTHVQCCNHBK-UHFFFAOYSA-N	309.818	3.899	0	50	DHAA	
Cc1nn(C)cc1CN1CCC[C@H](CCc2ccc(F)cc2)C1	71749957	SKMGWZRXFVBEBY-QGZVFWFLSA-N	315.436	3.712	0	50	DHAA	
O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCC[C@H]1c1nccs1	95356601	JNCCXEVDNLBMBS-HNNXBMFYSA-N	324.409	3.511	0	50	DHAA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	103477121	CWSNMGQUGUMPII-IPQUUHLSSA-N	309.409	3.912	0	50	DHAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C[C@@H]1OC[C@@H](CN2CCCCC2)O1	169703129	IUQYLYYXKZJRJM-IECFSIQFSA-N	307.478	3.676	0	50	DHAA	
COC(=O)c1ccc(Cl)c(Cn2cnc3ccccc32)c1	170615475	XWWXFIGYSYTKQO-UHFFFAOYSA-N	300.745	3.525	0	50	DHAA	
CCN(CC)CCCN(CC)C(=O)CCCc1cccs1	225576497	KHGWADGFGLDKAT-UHFFFAOYSA-N	310.507	3.651	0	50	DHAA	
C[C@H]1CCCCN1C(=O)c1ccc(N[C@@H]2CCSC2)cc1	225635685	KSPXXCGCTSRLFY-XJKSGUPXSA-N	304.459	3.619	0	50	DHAA	
C[C@@H](CO)N(Cc1ccc(F)cc1C(F)(F)F)CC1CCC1	252491781	LSZHZWFFOYNHHW-NSHDSACASA-N	319.342	3.827	0	50	DHAA	
Cc1cccc(NC(=O)N2CCC(Cc3cccnc3)CC2)c1	253418075	IZEGULFYKXFUNZ-UHFFFAOYSA-N	309.413	3.877	0	50	DHAA	
CCOc1ccc(-c2noc(C3CC(OCC)C3)n2)cc1F	289291545	VEAQZVJTSHWXSW-UHFFFAOYSA-N	306.337	3.557	0	50	DHAA	
CC1(C)C[C@H](O)CCN(C(=O)c2csc3ccccc23)C1	297138788	ZWUWRSGLOIZNCB-GFCCVEGCSA-N	303.427	3.524	0	50	DHAA	
CCc1nc(C)sc1CNC(=O)Nc1ccnn1[C@@H](C)CC	299796902	NWKWDGYFQXDMTO-JTQLQIEISA-N	321.450	3.503	0	50	DHAA	
CC(C)c1ncncc1C(=O)NC[C@@]1(C)CCCc2ccccc21	332180419	VIVHFEZNGNRPNA-HXUWFJFHSA-N	323.440	3.624	0	50	DHAA	
CCCCc1ccc(N(C)C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)cc1	363325035	XKJHZNYULWRRNI-ZWKOTPCHSA-N	311.429	3.529	0	50	DHAA	
C[C@@H]1N(C(=O)Nc2ccccc2OC(C)(C)C)CCOC1(C)C	408349601	RMPBXEVWDZMAOZ-ZDUSSCGKSA-N	320.433	3.895	0	50	DHAA	
Cc1ccc(C2CC(N[C@H](CO)Cc3cccc(C)c3)C2)cc1	467353361	CXBCZVLHDLOATK-CBNMVNINSA-N	309.453	3.743	0	50	DHAA	
CCCSc1ccc(NC(=O)c2cc(C)nn2CC)cc1	822996048	VMGUCTMWBALUFI-UHFFFAOYSA-N	303.431	3.966	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2ccc(F)cc2F)C[C@@H](C2CC2)O1	1615958648	GDEBRTUSJFCNET-YOEHRIQHSA-N	323.383	3.775	0	50	DHAA	
c1ccc(CCCC2CCN(CC[C@H]3COCCO3)CC2)cc1	1800414526	RZZMRBAWOCCDEE-FQEVSTJZSA-N	317.473	3.527	0	50	DHAA	
N[C@H]1CC[C@@H](n2ccnc2-c2cnc(-c3ccccc3)s2)C1	1857688249	ZCCKMZUAGYPXJN-UONOGXRCSA-N	310.426	3.726	0	50	DHAA	
CN1CC[C@H](n2ccnc2-c2cccc(CC(F)(F)F)c2)C1	1857740097	HXBKLAFVKZWVPT-AWEZNQCLSA-N	309.335	3.532	0	50	DHAA	
CCOCc1csc(NC(=O)c2cccn2C2CCCC2)n1	2325871338	IKSISBFEDMBIQV-UHFFFAOYSA-N	319.430	3.849	0	50	DHAA	
Cc1ccc(-c2nn(CN3CCC(C)CC3)c(=S)o2)cc1	78066	AMELLVLSMFTSJA-UHFFFAOYSA-N	303.431	3.870	0	50	DHAA	
Cc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)c(C)c1	105032	MUGTVWGNZKMDSN-UHFFFAOYSA-N	314.410	3.507	0	50	DHAA	
O=C(NC1CCCC1)c1ccccc1-c1nc2ccccc2[nH]1	135881	GCJBTNTUJMMLKD-UHFFFAOYSA-N	305.381	3.902	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2ccccc2OC)cc1Cl	363206	MIKDWDNUVFJLOX-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(OC(F)F)cc1	374459	KKXMCDVTXHBBDC-UHFFFAOYSA-N	307.296	3.939	0	50	DHAA	
O=C(Nc1cccnc1Cl)c1cc(-c2ccc(F)cc2)on1	423593	RYYNONNPLIDRHP-UHFFFAOYSA-N	317.707	3.781	0	50	DHAA	
Cc1sc(N)c(C(=O)NCc2cccnc2)c1-c1ccccc1	1012142	FBRHGWSVPWOCRZ-UHFFFAOYSA-N	323.421	3.631	0	50	DHAA	
CCN(CCOC(=O)Nc1ccc(OC)cc1)c1ccccc1	2172069	LBRVCFPVZRTFSW-UHFFFAOYSA-N	314.385	3.770	0	50	DHAA	
O=C1C[C@H](c2cccs2)Cc2c1cnn2-c1ccc(F)cc1	8570265	DAAXRWWDFVMKOL-LLVKDONJSA-N	312.369	3.986	0	50	DHAA	
c1ccc(OCCN2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1	20601444	ZOJDUPVXWFGDAP-MRXNPFEDSA-N	321.424	3.821	0	50	DHAA	
COc1ccc(C2(c3nc(CCc4ccccc4)n[nH]3)CC2)cc1	65505534	QGSZRQKXCWOQTA-UHFFFAOYSA-N	319.408	3.678	0	50	DHAA	
CN(C)c1cccc(C(=O)N2CCCC[C@H]2c2nccs2)c1	173379313	PCWAKDMSRIEWBO-HNNXBMFYSA-N	315.442	3.577	0	50	DHAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2nc3ccccc3o2)C1	245266649	KKUPGGATJAVMQL-JONQDZQNSA-N	324.424	3.970	0	50	DHAA	
C[C@H](N[C@@H]1[C@H]2CCO[C@H]2C12CCC2)c1cnc2ccsc2c1	248767341	XFXSVYPJXXPKMP-OUENDJJVSA-N	314.454	3.905	0	50	DHAA	
C[C@H](c1cccnc1)N1CCN(c2ccnc3ccccc23)CC1	253425660	BDBWOJFVZQKCPM-MRXNPFEDSA-N	318.424	3.513	0	50	DHAA	
Cc1cc(Br)oc1C(=O)N(C)[C@H](C)c1ccco1	298624936	ABPZSGISROEZNL-SECBINFHSA-N	312.163	3.777	0	50	DHAA	
Cc1ccc(-c2nc(C)c(C(=O)N3[C@H]4C=CC[C@H]3CC4)s2)o1	372824658	ZCZDVOSSGCOYLO-STQMWFEESA-N	314.410	3.953	0	50	DHAA	
CCCc1ccc(-c2ccc(C(=O)N3CCC[C@@H](N)C3)cc2)cc1	426434840	KZTPQFLOVLFDOU-HXUWFJFHSA-N	322.452	3.869	0	50	DHAA	
CC1=CCN(C(=O)Nc2ccc(Cn3nc(C)cc3C)cc2)CC1	426690536	GFEYBGLKSIGHCF-UHFFFAOYSA-N	324.428	3.732	0	50	DHAA	
CC(C)Cc1ccc(CN2Cc3ccccc3[C@@H](O)C2)s1	821459963	SDKZCEYOIQVUOA-SFHVURJKSA-N	301.455	3.996	0	50	DHAA	
O=C(O)[C@H]1CC12CCN(Cc1cc3ccccc3s1)CC2	833771844	RUCXEEMSUQHKNQ-CQSZACIVSA-N	301.411	3.588	0	50	DHAA	
Cc1ccc(N2CCC(NC[C@@H](O)c3ccccc3C)CC2)cc1	1506418215	FRRONCLHJJGGBQ-OAQYLSRUSA-N	324.468	3.595	0	50	DHAA	
CCC[C@](C)(NC(=O)c1ccc(CN(C)C)o1)c1ccccc1	1615610890	QESSQDMGXHFHSO-IBGZPJMESA-N	314.429	3.787	0	50	DHAA	
C[C@@H]1CC[C@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1	1875337142	OEUFDUVYAKPOBM-KGLIPLIRSA-N	310.397	3.620	0	50	DHAA	
CC(C)c1ccc(-c2ccc(NC(=O)[C@H]3CCCNC3)nc2)cc1	1875353806	GQTBTWMADYYNNK-SFHVURJKSA-N	323.440	3.810	0	50	DHAA	
O=C(/C=C/c1sc2ccccc2c1Cl)NCc1cnc[nH]1	2325736965	HAFIGDCAMDGJCM-AATRIKPKSA-N	317.801	3.607	0	50	DHAA	
Cc1cc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)c(C)o1	2325750104	JWABSKKNTKVJTM-NVXWUHKLSA-N	301.430	3.707	0	50	DHAA	
Cn1cc(Oc2ccc(NCc3cccc(C(=O)O)c3)cc2)cn1	2325823372	PYPWFTRJBDVRFA-UHFFFAOYSA-N	323.352	3.523	0	50	DHAA	
Cc1ccc2nc(-c3ccc(Br)cc3)oc(=O)c2c1	99301	LFWAHZXHHFZLJA-UHFFFAOYSA-N	316.154	3.926	0	50	DHAA	
Cc1ccc(CNC(=O)Cc2ccc(Br)cc2)cc1	337804	RTAWYMWRXOETNZ-UHFFFAOYSA-N	318.214	3.616	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1	462968	CXMUDBPDQPALSK-UHFFFAOYSA-N	310.397	3.938	0	50	DHAA	
COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12	486262	JQUQHMQGJLAGBU-UHFFFAOYSA-N	309.369	3.541	0	50	DHAA	biogenic,in-vitro
Cc1cccc(C(=O)Nc2ccc(Br)c(C)n2)c1	569384	LZOOFLAFGRPVJY-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
Cc1ccc2nsnc2c1NC(=O)c1cc2ccccc2o1	1004376	IUWZJHPSJNGEFZ-UHFFFAOYSA-N	309.350	3.998	0	50	DHAA	
CCOc1ccc(OCCOCCOc2ccccc2)cc1	2985329	MWGSKARIVUVILE-UHFFFAOYSA-N	302.370	3.560	0	50	DHAA	
O=C(O)c1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1	5068322	KQFHCRBTZHJJNP-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)Nc1nc2ccccc2s1	8997551	HVWOQCVVXQWOGT-UHFFFAOYSA-N	318.785	3.967	0	50	DHAA	biogenic
COc1cccc(CC[C@H]2CCCN(C(=O)C3CCC3)C2)c1	11769844	UZHROFPQMBDCRL-MRXNPFEDSA-N	301.430	3.667	0	50	DHAA	
CC(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1	12306019	DLQDXEWQYHHKHR-UHFFFAOYSA-N	317.392	3.648	0	50	DHAA	
O=C(c1cccnc1)N1CCC[C@H](CCc2cccc(F)c2)C1	12715994	PUQXFZZOJKMQHJ-MRXNPFEDSA-N	312.388	3.706	0	50	DHAA	
O=C(Nc1ccc2[nH]ncc2c1)c1cc(Br)cs1	13324126	YWIUQJHYBIOMJM-UHFFFAOYSA-N	322.187	3.639	0	50	DHAA	
O=C(NCc1ccccc1F)Nc1ccccc1Br	13745382	ARUSYYQOKMFQHJ-UHFFFAOYSA-N	323.165	3.910	0	50	DHAA	
COc1ccc(C[C@H](C)N2CCc3ccccc3C2)c(OC)c1	23280657	DLSOTLCAYZNDAW-HNNXBMFYSA-N	311.425	3.693	0	50	DHAA	
CC[C@@H](Nc1cc(C)nc(N2CCCCC2)n1)c1cccnc1	65418787	GRNXOKPMYBBFRL-MRXNPFEDSA-N	311.433	3.734	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(Cc2ccc(Cl)cc2)C1	91987127	ANZXIPHFPXWBIL-HNNXBMFYSA-N	303.837	3.936	0	50	DHAA	
CCN(Cc1ccncc1)C(=O)c1cc2cccc(C)c2n1C	95355075	ZMXFZKRBYHONIV-UHFFFAOYSA-N	307.397	3.544	0	50	DHAA	
CC(=O)/N=c1\scc(-c2ccccc2)n1-c1ccc(C)cc1	100312494	GUAVCSPNUKZDJI-HNENSFHCSA-N	308.406	3.961	0	50	DHAA	
O=C(c1ccc(-n2ccnc2)cc1)N1CC[C@H](c2ccccc2)C1	123294726	JEPWMZCQDFCONZ-SFHVURJKSA-N	317.392	3.502	0	50	DHAA	
CCN(C(=O)Cc1cc(F)c(F)cc1F)[C@@H](C)c1cccnc1	126191912	RPWCIVRAXMPAIV-NSHDSACASA-N	322.330	3.651	0	50	DHAA	
CCOc1ncc(C(=O)N2CCC(C(C)C)CC2)cc1Cl	174486506	QXHCZIDVTVZVTC-UHFFFAOYSA-N	310.825	3.642	0	50	DHAA	
C[C@@H](CNc1ccccc1)NC(=O)Nc1ccc2cc[nH]c2c1	194339339	FTEWVXMXQPZQIB-ZDUSSCGKSA-N	308.385	3.790	0	50	DHAA	
COc1ccc(NC(=O)c2ccc3nc(C)ccc3c2)cc1O	195209742	KXAQADAFSJJGFY-UHFFFAOYSA-N	308.337	3.510	0	50	DHAA	
Cc1ccccc1-n1cc(CN(C)CCC[C@H]2CCCO2)cn1	216205242	ZQRYSNZHGFUNTF-SFHVURJKSA-N	313.445	3.572	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1c(F)cccc1Cl	227224090	GKTFTFPKBGNPKZ-LKTVYLICSA-N	311.784	3.697	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCCCC1)c1cncs1	244724730	MZSQGMUQIZJSMW-UHFFFAOYSA-N	300.427	3.775	0	50	DHAA	
CC[C@H](NC(=O)C(=O)N[C@@H](CC)c1ccccc1)c1ccccc1	252571712	YLCGNMOITJLZJM-ROUUACIJSA-N	324.424	3.521	0	50	DHAA	
CC[C@@H](C)CCC(=O)N1CCCc2c(NC(C)=O)cccc21	285217144	XJGBGTJHHVTGPU-CYBMUJFWSA-N	302.418	3.751	0	50	DHAA	
CC(C)c1nnc([C@H](C)NC(=O)c2csc3c2CCCC3)o1	299785137	QNFBFSKDFJZXGH-JTQLQIEISA-N	319.430	3.624	0	50	DHAA	
Cc1nn(-c2ccccc2)c(C)c1CNCc1cc(C2CC2)no1	638302080	OYFJAQIFPOUFTP-UHFFFAOYSA-N	322.412	3.644	0	50	DHAA	
Cc1ccc2nc(NCCN=c3cc[nH]cc3C)cc(C)c2c1	1529199158	XAIMABWZBWLZQY-UHFFFAOYSA-N	306.413	3.501	0	50	DHAA	
COc1ccc(-c2nn3c(CSC(C)C)nnc3s2)cc1	1772491288	QWDPHNZNKSWIPL-UHFFFAOYSA-N	320.443	3.503	0	50	DHAA	
Cc1nc([C@]2(c3ccccc3F)CC2(C)C)n(-c2ccccn2)n1	1857670729	YANAREKDZLUVNU-LJQANCHMSA-N	322.387	3.826	0	50	DHAA	
CC(C)SCCn1ccnc1-c1ccnn1-c1ccccc1	1857694158	CLWNUDRWBRMBNK-UHFFFAOYSA-N	312.442	3.877	0	50	DHAA	
CC[C@H](C)c1nc(C)cc(=NCc2cnc(O)c3ccccc23)[nH]1	2325775426	GVCVXRBOUDOSOY-LBPRGKRZSA-N	322.412	3.586	0	50	DHAA	
Cc1cc(C)n2nc(-c3cccc(Br)c3)cc2n1	53342	XZYBLTKBGVPSSO-UHFFFAOYSA-N	302.175	3.776	0	50	DHAA	
CC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2)c1	123787	NELKGAQQVOGJFD-UHFFFAOYSA-N	303.745	3.560	0	50	DHAA	
CCCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1	2324347	SMMTWFIETYPVPP-UHFFFAOYSA-N	312.395	3.823	0	50	DHAA	aggregator
C[C@H](NC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccccc1	2851506	ZHJNMUGAYXTXEV-AWEZNQCLSA-N	324.424	3.800	0	50	DHAA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1	4815691	ANGJFFCVXZGNOQ-LLVKDONJSA-N	320.186	3.855	0	50	DHAA	
Cc1cc2occ(CC(=O)NCc3cccnc3)c2cc1Cl	4851820	GJBYSCXWRUZGNO-UHFFFAOYSA-N	314.772	3.649	0	50	DHAA	
Cc1cc(S(=O)(=O)N2CCCCCC2)c(C)cc1Cl	6527730	PRUODJXEPDXQSH-UHFFFAOYSA-N	301.839	3.522	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)c2ccc3ccccc3n2)s1	12382402	KLSOTFMDDWKXJS-UHFFFAOYSA-N	312.398	3.537	0	50	DHAA	
Cc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1	13571428	UKQWHQCLFVMXSX-UHFFFAOYSA-N	311.454	3.514	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1	16226068	CIXFZFMWAKNTLF-KNVOCYPGSA-N	307.262	3.500	0	50	DHAA	
C[C@@H]1CN(C(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)C[C@@H](C)O1	16551710	OVLKUSWBFCKOFN-VNWQSPGRSA-N	305.462	3.619	0	50	DHAA	
Cc1ccc([C@@H](CC(=O)NCc2ccon2)c2ccccc2)cc1	55152817	WGUXWSSZXFZNDS-IBGZPJMESA-N	320.392	3.821	0	50	DHAA	
CCOc1cccc(CN(C(=O)c2cnccc2C)C2CC2)c1	55393151	GHKIGHFUCVXPHI-UHFFFAOYSA-N	310.397	3.594	0	50	DHAA	
CC(C)N1CCC[C@H](CNC(=O)Nc2ccccc2Cl)C1	67742387	NZCHLCNKSWIFTI-CYBMUJFWSA-N	309.841	3.582	0	50	DHAA	
C[C@H]1CCCN(Cc2cccc(C(=O)Nc3nccs3)c2)C1	67884667	YFALZGUUQACBID-ZDUSSCGKSA-N	315.442	3.627	0	50	DHAA	
COc1ccc(Br)c(NC(=O)OC(C)(C)C)c1	83869986	HFXDARRAQAAGAX-UHFFFAOYSA-N	302.168	3.805	0	50	DHAA	in-vitro
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2	100014940	YSXKPIUOCJLQIE-MMKMLUHNSA-N	311.469	3.962	0	50	DHAA	world
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC[C@H]1c1ccc(F)cc1	110046178	CXDMOYLKNQQYJW-ZBEGNZNMSA-N	315.392	3.633	0	50	DHAA	
CC(C)(CNC(=O)N1Cc2ccccc2C1)c1cccs1	114534411	SZQLGDGHMUKINO-UHFFFAOYSA-N	300.427	3.751	0	50	DHAA	
CC1(C)CCCC[C@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1	193859196	DNZZACJRTAGPLS-ZDUSSCGKSA-N	316.380	3.561	0	50	DHAA	
CN(C(=O)c1ccc(CN)cc1)[C@@H]1CCC[C@H]1Cc1ccccc1	225602409	KDSREIMCEKWOEM-VQTJNVASSA-N	322.452	3.629	0	50	DHAA	
Cc1cc(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)c2ccccc2n1	468971542	LJNXXMPURORCLS-QFBILLFUSA-N	320.367	3.968	0	50	DHAA	
Cc1ccc(NC(=O)CN(C)[C@H]2CCc3ccccc3C2)cc1C	734003262	ZHXUBZKMJVGTAG-FQEVSTJZSA-N	322.452	3.731	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@H]1CC[C@H]1c1ccccc1	1776002567	RDHSQQAJHXTKPW-RDJZCZTQSA-N	306.369	3.631	0	50	DHAA	
C[C@H]1[C@H](C(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)C1(F)F	1857527164	UPTAOJVWJTYIIU-ZLKJLUDKSA-N	319.355	3.518	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)Cc1cnc2c(C)cccn12	1875326768	UGVCXVPKCGISSC-UHFFFAOYSA-N	313.788	3.786	0	50	DHAA	
CCCn1cnc2scc(-c3ccc(OC)cc3)c2c1=O	98541	BSXIKRNAPJEFID-UHFFFAOYSA-N	300.383	3.544	0	50	DHAA	
Cc1nnc(SCC(=O)c2c(C)[nH]c3ccccc23)s1	205954	OQDFMQKJUICYGL-UHFFFAOYSA-N	303.412	3.611	0	50	DHAA	
COc1ccc(NC(=O)COc2cccc3ccccc23)cc1	362398	DGLYOCYLUBXKDQ-UHFFFAOYSA-N	307.349	3.866	0	50	DHAA	
COc1cc(NC(=O)Cc2ccc(C)cc2)c(OC)cc1Cl	465581	RXSGNNBVRZJKHP-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	
C[C@H](CC(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1	860345	FXVNHEXAHBWVSB-LLVKDONJSA-N	303.431	3.968	0	50	DHAA	
Cc1ccc(OCCOCCN2CCC[C@H](C)C2)c(Cl)c1	2822179	WVERHHXPTLWIQX-HNNXBMFYSA-N	311.853	3.776	0	50	DHAA	
CCc1ccc(N[C@H]2CC(=O)N(c3ccc(CC)cc3)C2=O)cc1	2870278	HBTDXLKHIWBISZ-SFHVURJKSA-N	322.408	3.555	0	50	DHAA	
Cc1ccc(F)cc1NC(=O)c1cncc(Br)c1	5698904	BRLOENZUQMMZDN-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
COc1cccc(NC(=O)c2c(N)sc3c2CC[C@@H](C)C3)c1	6250403	GOBZLNHFXGYPDR-SNVBAGLBSA-N	316.426	3.716	0	50	DHAA	
CN(Cc1nc(-c2ccccc2)no1)C(=O)CC1CCCCC1	6729556	RIQLACDTBAKUSH-UHFFFAOYSA-N	313.401	3.665	0	50	DHAA	
COC(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3OC)nc2c1	55393080	LYHGHFJGDBHADK-UHFFFAOYSA-N	310.353	3.642	0	50	DHAA	
CN1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1	71375427	NUQLYNLEYPLEMP-UHFFFAOYSA-N	320.742	3.639	0	50	DHAA	
CCOC(=O)N1CCCC[C@H](Nc2nc3ccccc3s2)C1	82135035	ZWJGJCNXTRZFNO-LBPRGKRZSA-N	319.430	3.719	0	50	DHAA	
CC[C@@H](O)c1ccc(-c2ccccc2CN2CCOCC2)cc1	96154047	VFLBTANPPMYSJT-HXUWFJFHSA-N	311.425	3.629	0	50	DHAA	
Nc1c(Br)cc(Br)c(Cl)c1F	169726172	LPPPMIYFBYJDRL-UHFFFAOYSA-N	303.356	3.586	0	50	DHAA	
CCc1ccc(NC(=O)c2cnc(C)nc2C(C)C)cc1F	179262837	NXLOBHDKHDRNBK-UHFFFAOYSA-N	301.365	3.862	0	50	DHAA	
Cc1ccccc1[C@H](NCc1nnc(C2CC2)n1C)C(C)(C)C	180083491	UVBSZCRPFUBGPW-KRWDZBQOSA-N	312.461	3.878	0	50	DHAA	
Cc1csc2c(N3CC[C@@H](Nc4ccccc4)C3)ncnc12	189978615	DGNCYISTUNQLRZ-CQSZACIVSA-N	310.426	3.691	0	50	DHAA	
C[C@@H]1C2=C([C@H]3CC[C@H]2C3)[C@H](C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	253590061	BVKOIAAHCMACRW-CUYPURBUSA-N	321.420	3.805	0	50	DHAA	
Cc1sc(-c2ncc(C(F)(F)F)cc2Cl)nc1C(=O)O	261494828	KJBFEPGLDWEBED-UHFFFAOYSA-N	322.695	3.884	0	50	DHAA	
CC[C@@H](OC1CCCC1)C(=O)Nc1cccc([C@H](C)C(=O)O)c1	263362379	YTRJTIRHPMAFNZ-BLLLJJGKSA-N	319.401	3.551	0	50	DHAA	
Clc1ccc(-c2cc(CN[C@@H]3CCCSC3)on2)cc1	534672332	RYSPUAHGONDASJ-CYBMUJFWSA-N	308.834	3.980	0	50	DHAA	
CC(C)/C=C(\CN1CCC[C@H](CCC(N)=O)C1)c1ccccc1	952974211	TUDKAYYYJXDBBV-HNMKQIAWSA-N	314.473	3.704	0	50	DHAA	
C[C@H]1CC2(CCOCC2)CN1c1cc(Cl)c2cccnc2n1	1354225997	GWJIQXJBOHEGNP-LBPRGKRZSA-N	317.820	3.679	0	50	DHAA	
Cc1cc(C)n([C@@H](C)C(=O)Nc2onc(-c3ccccc3)c2C)n1	1529120885	RPPZCNKQZTXQPA-AWEZNQCLSA-N	324.384	3.663	0	50	DHAA	
CC(C)c1ncc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)cn1	1772817558	DHAACHTYPYWGIH-CYBMUJFWSA-N	320.396	3.776	0	50	DHAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1cccc(C(F)(F)F)c1	1857681628	HFZGPBLRMRBCAV-XHSDSOJGSA-N	313.363	3.831	0	50	DHAA	
CCc1c(C(=O)NC[C@@H](CC)C(C)C)cnn1CCC(C)C	1875357599	NBPWZQJPRUPBIX-OAHLLOKOSA-N	307.482	3.904	0	50	DHAA	
Cc1cc(F)ccc1-c1cnn(Cc2ccc(C(=O)O)cc2)c1	2325843525	HXFCMUKGCYSQFF-UHFFFAOYSA-N	310.328	3.744	0	50	DHAA	
O[C@H](CCC1CC1)CNc1ncnc2sc3c(c12)CCCC3	2325865192	RIERYCDXWPMGRS-GFCCVEGCSA-N	317.458	3.533	0	50	DHAA	
O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccccc1Cl	295253	ONIVLLCIMWKBIA-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
CC(C)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1	303820	BPBJDUJWSCCUQZ-UHFFFAOYSA-N	309.409	3.774	0	50	DHAA	
COc1cc(NC(=O)/C=C/c2ccco2)c(OC)cc1Cl	316470	PHGAFLHPSDQFIR-AATRIKPKSA-N	307.733	3.602	0	50	DHAA	
O=C(c1ccccc1)c1ccc(O)c(C(=O)c2ccccc2)c1O	397937	KOKLAVMEUFYRKV-UHFFFAOYSA-N	318.328	3.560	0	50	DHAA	
CSc1nnc2c(n1)OC1(CCCCC1)Nc1ccccc1-2	436412	KRQGLAIGSQNSNK-UHFFFAOYSA-N	314.414	3.725	0	50	DHAA	biogenic
C[C@@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccccc1	475092	OPSTWQIUBWCWLG-CHWSQXEVSA-N	303.789	3.985	0	50	DHAA	
CCn1c(SCc2cccc(F)c2)nnc1-c1cccnc1	526132	NXMHWZYNXMPBJK-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
CCN(CCC(=O)Nc1ccc(OC)cc1)Cc1ccccc1	1178747	XLCBYOXUAJDKQE-UHFFFAOYSA-N	312.413	3.546	0	50	DHAA	
Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2	2499112	SGRJCCAQTQWZDV-NSHDSACASA-N	317.410	3.863	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1	2794092	BZCNXVUJSYMVSV-UHFFFAOYSA-N	321.336	3.552	0	50	DHAA	
COc1ccccc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1	3607728	YWHYFFZOUHDWIW-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(OC(=O)CC)cc1	4868439	YOIUEMOFILTDGF-UHFFFAOYSA-N	313.353	3.653	0	50	DHAA	
C[C@]1(O)c2ccccc2[C@](C)(O)c2c1cc(F)c1ccccc21	5722539	OHEXXFFZSKYYCE-PMACEKPBSA-N	308.352	3.804	0	50	DHAA	
CC(=O)c1ccc(NC(=S)Nc2ccc(C)cc2O)cc1	10750636	XDIIOCPKPPPCQD-UHFFFAOYSA-N	300.383	3.712	0	50	DHAA	
CC[C@H](Nc1ccccc1OC)C(=O)Nc1ccccc1F	20296733	ZQKNONXIQXSLAC-ZDUSSCGKSA-N	302.349	3.664	0	50	DHAA	
CC[C@H](C)[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O	20867197	SONPWMQDVBHGCJ-WFASDCNBSA-N	313.401	3.936	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@H]1c1ccccc1F	21791304	RYVNNRMZGGSMEP-HNNXBMFYSA-N	300.333	3.668	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1	23025404	WRLSSXDFVXDSKD-SFHVURJKSA-N	315.438	3.829	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(Cl)c(C(=O)O)n2)cc1)N(C)C	32511673	IEKWTWMYRCQCKS-JTQLQIEISA-N	304.777	3.723	0	50	DHAA	
COC(=O)c1cc2ccccc2cc1NC(=O)OC(C)(C)C	65210926	GSOKPZOBSDOBQD-UHFFFAOYSA-N	301.342	3.973	0	50	DHAA	
CSc1ccc(-c2nccn2CC[C@H]2CCCN2C)cc1	67842322	BFLSXWIEMOYLTB-OAHLLOKOSA-N	301.459	3.756	0	50	DHAA	
CCn1c(-c2nccn2CCc2cccnc2)nc2ccccc21	71745465	CTXROJYRLVRVMJ-UHFFFAOYSA-N	317.396	3.557	0	50	DHAA	
CCN1CC[C@H](N(C(=O)Nc2ccccc2)c2ccccc2)C1	71769280	KRDBFLFYOFKQKD-SFHVURJKSA-N	309.413	3.819	0	50	DHAA	
CN(C)Cc1ccc([C@H]2CCCCN2Cc2ccncc2)cc1	72480141	FXQMHXJSKNPOJV-HXUWFJFHSA-N	309.457	3.870	0	50	DHAA	
Cc1ccc2[nH]c(CN3CCC[C@@H]3c3cccnc3)cc(=O)c2c1	92098813	JNSPDTSONQHKIP-LJQANCHMSA-N	319.408	3.569	0	50	DHAA	
COC(=O)c1cccc([C@@]2(C)CCN(Cc3ccccc3)C2)c1	96027751	OORWVBYZVRWGNG-FQEVSTJZSA-N	309.409	3.637	0	50	DHAA	
OC12CC3C[C@@H](C1)C(Nc1ccc(Br)cc1)[C@@H](C3)C2	100436188	MVLNUULFHPBESA-YLQAKWMTSA-N	322.246	3.801	0	50	DHAA	in-vitro
O=C(c1cncc(F)c1)N(Cc1ccsc1)c1cccnc1	193504819	WDNULYSUVKNJQS-UHFFFAOYSA-N	313.357	3.524	0	50	DHAA	
Cc1c(Cl)cccc1C(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1	219294981	AJHUXCFKFXIGNN-UHFFFAOYSA-N	319.836	3.941	0	50	DHAA	
Cc1ccc(CN(C)C(=O)N[C@H]2CCCc3sccc32)nc1	252503269	VANUVUKOMSXZFK-HNNXBMFYSA-N	315.442	3.671	0	50	DHAA	
CSc1cccc(NC(=O)NCC(F)(F)C(F)F)c1C	253392602	PKRGHHFQSUWPPW-UHFFFAOYSA-N	310.316	3.739	0	50	DHAA	
Cc1ccc(CC(=O)Nc2cc(C(=O)O)c(C)cc2C)s1	262434833	CCEXIJWYLRNKJS-UHFFFAOYSA-N	303.383	3.553	0	50	DHAA	
CCSCCCNC(=O)Nc1cccc(-c2ncco2)c1	281992363	HCAKFWRYUVPCNP-UHFFFAOYSA-N	305.403	3.606	0	50	DHAA	
O=c1ccn(C[C@H]2CCOC2)c2ccc(Oc3ccccc3)cc12	352207981	GYSHUWVXOPTABI-OAHLLOKOSA-N	321.376	3.830	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2cccn2C2CC2)no1	426527720	HWPXPSGBAXDZOY-HNNXBMFYSA-N	313.401	3.912	0	50	DHAA	
Cc1n[nH]c(C)c1CC(=O)Nc1ccccc1OCCC(C)C	655229529	MXPBGBVSORRPHF-UHFFFAOYSA-N	315.417	3.633	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)c1ccsc1C(F)F	935043172	LOARDHDWKLVCPT-ZETCQYMHSA-N	314.357	3.824	0	50	DHAA	
CSc1ccc(CN(CCn2nccc2C)C2CC2)cc1	1506418505	ZKNOPBYMBUQESY-UHFFFAOYSA-N	301.459	3.578	0	50	DHAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)c1csc(NC)n1	1506421084	UQTSZGLOODAQPB-AWEZNQCLSA-N	318.446	3.583	0	50	DHAA	
Cc1ccc(N[C@](C)(C(=O)N2CC=CC2)c2ccccc2)cc1	1506427975	VVPHZKKJOYQJFL-FQEVSTJZSA-N	306.409	3.721	0	50	DHAA	
CCCC[C@H]1CN(c2cnc3ccccc3n2)C[C@@H](C2CC2)O1	1615739617	KDLXZAOWVFVYIB-YJBOKZPZSA-N	311.429	3.804	0	50	DHAA	
C[C@H](O)c1ccc(-c2noc(C[C@@H](C)c3ccncc3)n2)cc1	1775997582	IMTLLFVPOXLZGS-OLZOCXBDSA-N	309.369	3.531	0	50	DHAA	
FC(F)Oc1ccc(-c2nccn2CC[C@H]2CCOC2)cc1	1857712006	CTRGKFKHJRTWBO-LBPRGKRZSA-N	308.328	3.578	0	50	DHAA	
CCn1nc(C)c(CN(C)Cc2cncc(C(C)(C)C)c2)c1C	1875281758	VIZNZHZLPIQXBD-UHFFFAOYSA-N	314.477	3.844	0	50	DHAA	
Cc1ccnc(C(=O)N(C)Cc2cccc(Cl)c2Cl)c1	2325870995	YEUCFQFTCAASIA-UHFFFAOYSA-N	309.196	3.969	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(CN(C)C)cc2CO)cc1)N(C)C	2356145561	QAGMGUZGVHSKLV-OAHLLOKOSA-N	312.457	3.530	0	50	DHAA	
CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(Cl)c1	317474	GFDAKQNJWRFUGR-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O	461742	VSMUYYFJVFSVCA-NWDGAFQWSA-N	316.184	3.823	0	50	DHAA	in-vitro
CC(C)c1ccc(OC[C@H](O)CN[C@H](C)c2ccccc2)cc1	2692864	MXEAGZWZLNDZPO-VQIMIIECSA-N	313.441	3.901	0	50	DHAA	
Cc1cccc(Nc2nnc(-c3nn(C)cc3Cl)s2)c1	2755225	IPLUCADJZQKDPO-UHFFFAOYSA-N	305.794	3.644	0	50	DHAA	
CCn1nccc1C(=O)Nc1ccc(OCc2ccccc2)cc1	2761343	SSLYDXIUENOJDH-UHFFFAOYSA-N	321.380	3.734	0	50	DHAA	
COc1cc(C)ccc1OCCCOc1ccc(C=O)cc1	2985844	LTLBTBITIKNINY-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)NCCCc1ccccc1	4997045	REEJQVHCFLDPAS-UHFFFAOYSA-N	317.816	3.776	0	50	DHAA	
C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(Cl)cn1	7167949	BSBWUIICFAFLPV-VIFPVBQESA-N	311.168	3.794	0	50	DHAA	
c1ccc(Nc2nn(-c3ccccc3)c[n+]2-c2ccccc2)cc1	12358841	VCENNVLGXGBYPH-UHFFFAOYSA-N	313.384	3.893	0	50	DHAA	in-vitro
Cc1ccc2oc(C(=O)N3CCCC[C@@H]3CCCO)c(C)c2c1	12476365	IVXUINNBSCFJJN-OAHLLOKOSA-N	315.413	3.817	0	50	DHAA	
O=C(CCC1CCN(CCCC2CCCC2)CC1)NC1CC1	15074785	DKQYITFZUGDCCX-UHFFFAOYSA-N	306.494	3.728	0	50	DHAA	
COC(=O)[C@@H](C)n1ccc(-c2cccc(-c3ncccc3C)c2)n1	19794359	NWVVJHRZFBSUAB-CQSZACIVSA-N	321.380	3.655	0	50	DHAA	
CCc1nc(C)c(CN2CCC([C@@H](O)c3cccs3)CC2)o1	19837652	XVWLNKVCCWBFIK-QGZVFWFLSA-N	320.458	3.553	0	50	DHAA	
CCN(CC)[C@H](CNCc1cc(F)cc(F)c1)c1ccco1	32553510	YMKSNRWUBIMEHM-MRXNPFEDSA-N	308.372	3.731	0	50	DHAA	
Clc1ccc([C@@H]2CN(Cc3cccc(Cl)n3)CCO2)cc1	71385626	DGTZJUNCXPRDKP-HNNXBMFYSA-N	323.223	3.962	0	50	DHAA	
CCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C(C)(C)C	72117541	NJVQCIQNOVPJBW-ZDUSSCGKSA-N	313.401	3.511	0	50	DHAA	
CC(C)[C@@H](C(=O)N1CCC(c2ncc[nH]2)CC1)c1ccccc1	72423104	KADSUIJRJVZUKV-QGZVFWFLSA-N	311.429	3.556	0	50	DHAA	
CCCO[C@@H]1CCCN(CCC(=O)Nc2ccccc2Cl)C1	76412814	OOCYMHYGCOHHHG-CQSZACIVSA-N	324.852	3.560	0	50	DHAA	
Cc1ccc2nc(C)cc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2c1	77422744	MJMBLDCSJCVTPT-IYBDPMFKSA-N	306.409	3.890	0	50	DHAA	
Cc1nn(C(=O)OC(C)(C)C)c2ccc(Br)cc12	89195688	LPOXPRHHNYSYCQ-UHFFFAOYSA-N	311.179	3.890	0	50	DHAA	
O=c1c2ccccc2ccn1Cc1cncn1C1CCCCC1	95366942	XFIGWUCWNCPAMN-UHFFFAOYSA-N	307.397	3.752	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2nc3ccccc3[nH]2)c(C)s1	97522076	AJUCJKMNLPUNAA-JTQLQIEISA-N	300.431	3.829	0	50	DHAA	
CCCc1nc(C(=O)N2CC[C@@H]2c2cccc(OC)c2)cs1	97660509	VTZRMDPGOODGJG-OAHLLOKOSA-N	316.426	3.691	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(CO)c2)c1Br	128990455	OZBSOJDSLNSYQE-UHFFFAOYSA-N	320.186	3.502	0	50	DHAA	
COc1cc(CCN[C@@H]2CCC[C@@H](C(F)(F)F)C2)ccc1O	129923938	JTVQGSKMFZZMQS-CHWSQXEVSA-N	317.351	3.654	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CCCC23CCCCCC3)[nH]n1	170591694	CHARSYSAYACWSE-UHFFFAOYSA-N	303.450	3.937	0	50	DHAA	
CC(C)N(C(=O)CCc1ccc2[nH]ccc2c1)C1CCOCC1	182415822	FEAQGOZNQITMIJ-UHFFFAOYSA-N	314.429	3.517	0	50	DHAA	
C[C@H](N[C@H](C)c1nccn1C)c1ccc(-c2ccncc2)cc1	183059793	BXRFCZKCOXVGOB-LSDHHAIUSA-N	306.413	3.894	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@H](C2CCCCC2)C[C@H]1C(=O)O	218791179	XOCVEISWHFZNQV-KGLIPLIRSA-N	311.422	3.667	0	50	DHAA	
CSc1ccccc1C(=O)N1CCC[C@@H]1c1nccs1	221395826	JJCYPEJNYKAHOR-GFCCVEGCSA-N	304.440	3.842	0	50	DHAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)c1ccc(-c2ccc(F)cc2)s1	237494897	SRWLELUVGURBRO-RISCZKNCSA-N	318.417	3.506	0	50	DHAA	
Fc1cc(Cl)cnc1N1CCC[C@@H](c2noc(C3CC3)n2)C1	239527604	ATKAUFNSXZZODP-SNVBAGLBSA-N	322.771	3.519	0	50	DHAA	
COc1cccc([C@H](C)N[C@H]2CCOc3ccc(OC)cc32)c1	274405977	RBAYHEHJDLXLQD-UGSOOPFHSA-N	313.397	3.878	0	50	DHAA	
Clc1ncc(CN2CCC[C@H]2c2nc3c([nH]2)CCCC3)s1	275977686	OAXUHEULLCUBAN-ZDUSSCGKSA-N	322.865	3.736	0	50	DHAA	
O=C(NCC1(CO)CCC1)Nc1cccc(-c2ccccc2)c1	299796821	SEBHHIGGVLNGCT-UHFFFAOYSA-N	310.397	3.638	0	50	DHAA	
O=C(N[C@H]1CCCOc2c1ccc(Cl)c2Cl)C(F)F	365507841	JVABATZOIQZYGP-QMMMGPOBSA-N	310.127	3.588	0	50	DHAA	
Fc1ccc(C2(N[C@H]3CCC34CCOCC4)CCC2)c(F)c1	367090924	DXVKVMTXXAKOJI-INIZCTEOSA-N	307.384	3.893	0	50	DHAA	
CCOC1CC2(CCN(C(=O)c3c(C)oc4ccccc34)C2)C1	376467934	QWVWVCOYXVZOJP-UHFFFAOYSA-N	313.397	3.772	0	50	DHAA	
Cc1ccc2snc(C(=O)N[C@@H](C)c3c(C)noc3C)c2c1	645444811	UCRXRXAUZHMUCL-VIFPVBQESA-N	315.398	3.701	0	50	DHAA	
Fc1ccccc1-c1nnc2n1CCCC[C@H]2C1CCOCC1	952883477	NZXJGOMITRQPON-AWEZNQCLSA-N	315.392	3.778	0	50	DHAA	
COc1ccc(OC)c(-c2cncc3sc(C(=O)O)cc23)c1	1506424961	NKIJXSYCPNUBQI-UHFFFAOYSA-N	315.350	3.679	0	50	DHAA	
CC(C)(O)CCn1ccnc1-c1cccc(OC(F)(F)F)c1	1857730338	NCBANRZWYRLHCB-UHFFFAOYSA-N	314.307	3.610	0	50	DHAA	
O=C(Nc1nc2c(s1)CCC2)C1C2CC3CC(C2)CC1C3	1875255549	MPCYTFQNJHYJGK-UHFFFAOYSA-N	302.443	3.643	0	50	DHAA	
CN1CC[C@@H](NCc2cc(O)cc(Cl)c2)c2ccccc21	1875272031	NGYFKOGZZPIXJR-MRXNPFEDSA-N	302.805	3.716	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2CN)cc1)[C@@H]1[C@H]2CCC[C@H]21	1875287474	LSGUKAYAWBABTE-PMOLBWCYSA-N	320.436	3.683	0	50	DHAA	
CC(C)c1cccc(NC(=O)N2CCC[C@H](C)[C@H]2CCN)c1	1875353792	GJQOZSBBPCDSIR-WMLDXEAASA-N	303.450	3.791	0	50	DHAA	
c1ccc2c(-c3cn(CC[C@@H]4C[C@H]4C4CC4)nn3)cncc2c1	2325855357	UGWWHMBQNGKOOD-PBHICJAKSA-N	304.397	3.930	0	50	DHAA	
COc1ccc2cc(C(=O)NCC3(CC(C)C)CC3)ncc2c1	2325868891	PAVXCPFDONNJDG-UHFFFAOYSA-N	312.413	3.800	0	50	DHAA	
CC(C)Oc1nccn2c(-c3ccc(F)cc3Cl)cnc12	2356152894	GKCKKJYJBXNZJS-UHFFFAOYSA-N	305.740	3.976	0	50	DHAA	
Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1	252965	QBRKOJSHUBZUFD-UHFFFAOYSA-N	308.333	3.672	0	50	DHAA	biogenic
NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1	267065	INHCQGHDHUOQIX-UHFFFAOYSA-N	310.378	3.586	0	50	DHAA	
CC1(C)C[C@H](C(=O)Nc2ccc(Br)cc2)CCO1	468303	ADSZPNMSCCQTBA-SNVBAGLBSA-N	312.207	3.593	0	50	DHAA	
Cn1c(NCc2cccc(Br)c2)nc2ccccc21	527216	FMAYRWJOWQYEHH-UHFFFAOYSA-N	316.202	3.948	0	50	DHAA	
CCCc1ccc(C(=O)Nc2sccc2C(=O)OC)cc1	6636480	OXXLWEBSJUTCNB-UHFFFAOYSA-N	303.383	3.740	0	50	DHAA	
COc1cccc(-c2noc(CCCOc3ccccc3)n2)c1	7781499	ZUBFBLRCKSUCAI-UHFFFAOYSA-N	310.353	3.757	0	50	DHAA	
O=C(CN1CCc2ccccc2C1)Nc1ccc2ccccc2c1	7782801	LAFHIENWUHHVQZ-UHFFFAOYSA-N	316.404	3.837	0	50	DHAA	
CCC[C@@H](C)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1	8382871	MBRRICUIIZTCGS-CYBMUJFWSA-N	323.433	3.801	0	50	DHAA	
Fc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1	19781961	HBQXXSPZHUMUJK-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
CCn1c2ccccc2c2cc(CN3CCN(C)CC3)ccc21	22027589	UQYVWCKTZJOALY-UHFFFAOYSA-N	307.441	3.562	0	50	DHAA	
CSCc1ccc(C(=O)N(C)Cc2cc(C(C)C)on2)o1	65429114	YSNLBYWZVXDPFH-UHFFFAOYSA-N	308.403	3.526	0	50	DHAA	
CSc1ncccc1C(=O)N1CCCC[C@H]1c1ccccn1	77354958	KQRREPYHSMYYRB-HNNXBMFYSA-N	313.426	3.566	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2cccn2C)cc1	102404763	OIUJRCVXBHJYQW-BJWYYQGGSA-N	324.424	3.585	0	50	DHAA	
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)C[C@H](N)c1ccccc1	237509115	MZQDRUSIZBVZDH-JXFKEZNVSA-N	322.452	3.904	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cc(C4CC4)on3)C2)cc1	241316831	LVFQBATXMUKHCW-XJKSGUPXSA-N	310.397	3.879	0	50	DHAA	
NCCC[C@@H](Nc1ccc(OC(F)F)cn1)c1ccccc1	328106941	WXTUPZWDIAPXBA-CQSZACIVSA-N	307.344	3.575	0	50	DHAA	
Cn1ncc(NC(=O)Nc2ccc(F)cc2)c1-c1ccccc1	348152545	QXLWZHCYYQYNEW-UHFFFAOYSA-N	310.332	3.870	0	50	DHAA	
Clc1cc(-c2ccc(Br)nc2)nc(Cl)n1	382710905	HDVYJMWPDCIGNH-UHFFFAOYSA-N	304.962	3.608	0	50	DHAA	
CC(=O)Nc1ccc(C)cc1NC(=O)Cc1ccc(C)c(C)c1	589926200	QWLCGMOUYAVUET-UHFFFAOYSA-N	310.397	3.751	0	50	DHAA	
C[C@@H](COc1ccccc1)N1N=C(c2cccs2)CCC1=O	634629442	USUDPUPVEXXGJC-ZDUSSCGKSA-N	314.410	3.542	0	50	DHAA	
CS(=O)(=O)c1cccc(CN[C@H]2CCCC23CCCCC3)c1	648735862	WYWITNZMHUGQNM-KRWDZBQOSA-N	321.486	3.683	0	50	DHAA	
CCOc1cnc(-c2noc([C@H](CC)Cc3ccccc3)n2)cn1	683582213	KWIJJPZJSGKQSR-CQSZACIVSA-N	324.384	3.662	0	50	DHAA	
C[C@H](NC(=O)N1[C@H]2CC[C@H]1CC(CCF)C2)c1cccc(O)c1	894457507	CSOFRLHBFHFJJF-RCBQFDQVSA-N	320.408	3.765	0	50	DHAA	
CSc1cccc(CN(C(=O)Cc2cc(C)no2)C(C)C)c1	952966897	GGGORCVUCLBXEX-UHFFFAOYSA-N	318.442	3.685	0	50	DHAA	
O=C(O)Cc1ccc(C(=O)N[C@@H](c2ccccc2)C2CCC2)cc1	1875268934	LGPCFZFUIVJIOG-IBGZPJMESA-N	323.392	3.585	0	50	DHAA	
Cc1nc(-c2ccccc2OC[C@@H]2C[N@]2CC2CC2)cs1	1875381088	KDSFTSQDSSTSBZ-LIRRHRJNSA-N	300.427	3.592	0	50	DHAA	
Cc1cc2c(c(C(=O)O[C@@H]3CCC[C@H]3c3cccnc3)c1)OCC2	2325855341	SXRDYSBMLLGMFC-FUHWJXTLSA-N	323.392	3.818	0	50	DHAA	
COc1ccc(CNc2ccc3c(c2)nc(C)n3C)cc1OC	237853	GAHJUOIVAKWIIW-UHFFFAOYSA-N	311.385	3.511	0	50	DHAA	
O=C(c1ccccc1)c1ccc(O[C@H]2CCCCC2=O)cc1O	337267	OVOFNOCNAIVENJ-SFHVURJKSA-N	310.349	3.514	0	50	DHAA	
COc1ccccc1Cc1noc(COc2cccc(C)c2C)n1	462144	QYRKBKSKHGBLSD-UHFFFAOYSA-N	324.380	3.865	0	50	DHAA	
O=C(Nc1ccc(C(=O)NC2CCCC2)cc1)c1ccccc1	1074573	MIGFMHAQZSIEPX-UHFFFAOYSA-N	308.381	3.611	0	50	DHAA	
O=C(c1ccccc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1	2508543	SMIRZCVDEZXUJV-UHFFFAOYSA-N	316.571	3.799	0	50	DHAA	
Cc1cc(SCC(=O)N2CCCCC2)nc2ccccc12	2552899	NFACLPQJUQXDAY-UHFFFAOYSA-N	300.427	3.648	0	50	DHAA	
Cc1ccc(OCCCn2c(CCCO)nc3ccccc32)cc1	2713347	OODVTLJACYNWMH-UHFFFAOYSA-N	324.424	3.739	0	50	DHAA	
Cc1ccc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2c1	6017017	OWKGHKYUCCZBQP-UHFFFAOYSA-N	323.421	3.553	0	50	DHAA	
C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)c1cc2ccccc2o1	6541950	IQVJZYDLJYUCLH-GFCCVEGCSA-N	323.348	3.695	0	50	DHAA	
COc1ccc(CC[C@H]2CCCN(C(=O)CCSC)C2)cc1	11842538	YMFMKKAEQASLIS-MRXNPFEDSA-N	321.486	3.620	0	50	DHAA	
CCCCSc1nc2ccc(N3C(=O)C=CC3=O)cc2s1	23115580	NIUCOUAUSMVUMZ-UHFFFAOYSA-N	318.423	3.618	0	50	DHAA	
CCn1ncnc1CN(Cc1sccc1C)C1CCCC1	55108567	IGEMDMTXUHULEU-UHFFFAOYSA-N	304.463	3.613	0	50	DHAA	
CC(C)c1nc([C@H]2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)co1	67871354	SRUDKLLIUNNKRK-GFCCVEGCSA-N	322.368	3.662	0	50	DHAA	
CCc1ccc(-c2nccn2-c2ccc(-c3n[nH]c(C)n3)cc2)o1	71751269	DISMTKIZFMLDMO-UHFFFAOYSA-N	319.368	3.788	0	50	DHAA	
CCCc1cc(N[C@@H](C)c2csc(C)n2)n2nccc2n1	72158764	YTKLLTUDOCMOKE-JTQLQIEISA-N	301.419	3.620	0	50	DHAA	
Cc1cc(-n2cccn2)ccc1CN(C)Cc1cc(C2CC2)on1	97784891	IDDYJFFAELEKOT-UHFFFAOYSA-N	322.412	3.678	0	50	DHAA	
CCOc1c(C[C@@H]2C(=O)Nc3c(C)cccc32)cccc1OC	101016264	PJSABFBCRTVRMS-HNNXBMFYSA-N	311.381	3.681	0	50	DHAA	
CC(C)(O)CCc1ccc(C(=O)N2C[C@H]3CCC[C@@H](C3)C2)cc1	101833991	AHVBUHWOXWIMDH-IRXDYDNUSA-N	315.457	3.652	0	50	DHAA	
Cc1cccc(NCc2c[nH]nc2-c2c(F)cccc2F)n1	131192832	VTXKPBOGFPKVBB-UHFFFAOYSA-N	300.312	3.670	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1ccc(F)c(F)c1F	214979986	REMWEGHMOSBCCM-UHFFFAOYSA-N	300.349	3.543	0	50	DHAA	
CC(C)c1nc(CN2CCN(c3ccccc3Cl)CC2)co1	219784198	TYIXEBBHLWFKDF-UHFFFAOYSA-N	319.836	3.774	0	50	DHAA	
O=C(c1cccnc1O)N1CCCCC[C@@H]1c1cccc(F)c1	223922551	LXDCWAZZHUEAIC-MRXNPFEDSA-N	314.360	3.684	0	50	DHAA	
CC[C@H](C)n1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1C	252495065	OMAJCSSVACFWGT-ZDUSSCGKSA-N	324.428	3.616	0	50	DHAA	
CC(C)C[C@H](C(=O)NCCn1ccc2ccccc21)n1cccc1	263587891	MLZSXLUHAZEXSK-LJQANCHMSA-N	323.440	3.846	0	50	DHAA	
C[C@H]1C[C@@H]1c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)o1	275648228	UDEQUDWQRAOWIN-LZLXCTOHSA-N	312.413	3.808	0	50	DHAA	
COCC(C)(C)CNC(=O)Nc1cccc(-c2cscn2)c1	299778570	PGPPCQAFZMGODO-UHFFFAOYSA-N	319.430	3.604	0	50	DHAA	
CCc1ocnc1C(=O)N[C@H]1CCC[C@H]1Cc1ccc(F)cc1	299803058	VTAUNJVXYZCYIN-ZFWWWQNUSA-N	316.376	3.517	0	50	DHAA	
Cc1nnccc1NC(=O)N1CC2(CCC2)[C@@H]1c1ccccc1	333562581	WSNVQIQXBAFOML-INIZCTEOSA-N	308.385	3.544	0	50	DHAA	
C[C@@H]1CCC[C@@H]1c1nc(-c2cncc(Br)c2)no1	408227688	YHVCURSVIQXLPN-KCJUWKMLSA-N	308.179	3.798	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)N1CCOCC12CCCCC2	411077183	ZHTQARXMZOFVDO-UHFFFAOYSA-N	323.820	3.524	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@@H]3CN(C(C)C)CCO3)n2)cc1	420479163	ZLFHTMMUIQAMRC-INIZCTEOSA-N	315.417	3.642	0	50	DHAA	
COc1cc(CN[C@H](c2ccc(F)c(Cl)c2)C2CC2)on1	660676638	LWWMDMUSXBKJGS-HNNXBMFYSA-N	310.756	3.717	0	50	DHAA	
COCc1nc(C2CCC2)n(-c2ccc3nc(C)sc3c2)n1	670467463	PTPGGQJQSCNQIE-UHFFFAOYSA-N	314.414	3.599	0	50	DHAA	
CC[C@H](NC(=O)N1CC[C@]2(CCCOC2)C1)c1csc(C)c1	888094417	ZDCLQURXUFNZEC-DOTOQJQBSA-N	322.474	3.720	0	50	DHAA	
O=C(N[C@H](c1ccccn1)C1CC1)c1ccccc1OC1CC1	906250443	VSOCXCGNCWVELZ-SFHVURJKSA-N	308.381	3.504	0	50	DHAA	
COc1ccc(COC(=O)c2cc3cc(C)ccc3[nH]2)cc1F	907243835	BYVXDGIKXJUDMC-UHFFFAOYSA-N	313.328	3.981	0	50	DHAA	
O[C@H](c1cccs1)C1CCN(Cc2ccc(F)cc2F)CC1	952987490	LDTDNKLEJQBACI-KRWDZBQOSA-N	323.408	3.972	0	50	DHAA	
O=C(NCc1nccs1)[C@@H](c1ccncc1)C1CCCCC1	1291003615	KZUYVKUMFNHUII-MRXNPFEDSA-N	315.442	3.518	0	50	DHAA	
Cc1ccnn1CCN1CCC[C@@H](c2ccc(Cl)cc2)C1	1506401456	DVWLIJVOIWFTDX-MRXNPFEDSA-N	303.837	3.725	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)C(=O)c1cccc2c1CCC2=O	1506407000	HZFLXTRRVJUBLB-ZDUSSCGKSA-N	323.392	3.657	0	50	DHAA	
C[C@H]1CC(F)(F)CN1c1cc(-c2ccccc2)nc2ccnn12	1875361603	WMJHTRJPZQBHCZ-LBPRGKRZSA-N	314.339	3.630	0	50	DHAA	
Cc1ccnc(NC(=O)CSc2nc3ccccc3s2)c1	243854	WUAMFMKKBQPMKL-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
O=S(=O)(Nc1cccnc1)c1ccc(C2CCCCC2)cc1	270096	RFAKEMQYHCBBIJ-UHFFFAOYSA-N	316.426	3.930	0	50	DHAA	
COc1cccc(C(=O)Nc2ccccc2OC(F)(F)F)c1	287167	RMZFWYXDHVBCQQ-UHFFFAOYSA-N	311.259	3.846	0	50	DHAA	
C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)OCO2	475599	ALHBXGXUFYVHER-NSHDSACASA-N	313.328	3.536	0	50	DHAA	
CCc1cc(Br)ccc1I	2559319	JWKQXPHYKRQLEJ-UHFFFAOYSA-N	310.960	3.616	0	50	DHAA	in-vitro
c1csc(-c2noc(CSc3nc4ccccc4[nH]3)n2)c1	4385881	IRFUNWSLQMHQPL-UHFFFAOYSA-N	314.395	3.967	0	50	DHAA	
Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1	4568436	QQBBABXOIPOMOY-UHFFFAOYSA-N	310.422	3.887	0	50	DHAA	
COC(=O)c1ccc(NC(=O)Nc2ccccc2Cl)cc1	5879538	SYNJWVIJLOVJRT-UHFFFAOYSA-N	304.733	3.771	0	50	DHAA	
COc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1OC	6715131	JHKOQCWPGGIPQZ-KRWDZBQOSA-N	312.413	3.826	0	50	DHAA	
CCOc1ccccc1NC(=O)c1sc2ncccc2c1N	10010473	FJPKXCQXBHBROW-UHFFFAOYSA-N	313.382	3.530	0	50	DHAA	
Cc1ccccc1CN1CC[C@@H](N2CCC(C)CC2)CCC1=O	12456695	IYJMILOJPKHHEQ-IBGZPJMESA-N	314.473	3.608	0	50	DHAA	
Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(CO)CC1	20166552	RSSFYRFUQDHRNF-UHFFFAOYSA-N	320.820	3.508	0	50	DHAA	
c1ccc2c(NC3CCCC3)nc(NC[C@@H]3CCCO3)nc2c1	41152425	XDTQKNPYGAXAKM-AWEZNQCLSA-N	312.417	3.575	0	50	DHAA	
CCOc1ccccc1-c1ccc(C(=O)Nc2cccnc2)o1	65396712	JZXWMCPWSFXUEP-UHFFFAOYSA-N	308.337	3.993	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3)C2)on1	71771752	XZIYBYBAEXWBNW-HNNXBMFYSA-N	316.376	3.607	0	50	DHAA	
COC[C@@H]1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1	95512466	KBBWQSLWIWYUCN-ZDUSSCGKSA-N	316.323	3.738	0	50	DHAA	
c1ccc(Cc2noc(C[C@H]3OCCc4ccccc43)n2)cc1	115178197	VYFRHUBSBGFNGR-QGZVFWFLSA-N	306.365	3.517	0	50	DHAA	
Cn1cc(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(=O)O	117825129	GIFDVQUOPKITFR-UHFFFAOYSA-N	316.357	3.737	0	50	DHAA	
CC(C)c1csc(CNC(=O)[C@H]2C[C@@H]2c2ccccc2)n1	129128314	FTXWBBMRFVVEQK-KGLIPLIRSA-N	300.427	3.686	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)CCN1C(=O)C[C@H](C)C1CCNCC1	225436798	JOTVAHQQQMFYDR-SOLBZPMBSA-N	308.510	3.685	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1	245484255	HBUDBVAVBODQEG-FVQHAEBGSA-N	314.429	3.543	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@H](c3ccccc3)C2(C)C)n(C)n1	332217531	WVTRALHXXWTPMD-OAHLLOKOSA-N	312.417	3.529	0	50	DHAA	
C[C@H](N[C@@H](C)c1ccnc(O)c1)c1ccc(OC(F)F)cc1	340450246	PZJVACDAFWAVAI-QWRGUYRKSA-N	308.328	3.800	0	50	DHAA	
Cc1cccc([C@@H](NC(=O)CCc2cccc(F)c2)C2CC2)n1	584891899	XJTKTMYMJBZAKR-IBGZPJMESA-N	312.388	3.729	0	50	DHAA	
CCc1ncc(-c2nc(-c3ccc(N(C)C)c(F)c3)no2)s1	680776431	AJDMVBIXXZMDPJ-UHFFFAOYSA-N	318.377	3.628	0	50	DHAA	
O=C(NCc1cccc2occc12)[C@@H]1[C@H]2Cc3ccccc3[C@H]21	888100544	WKZDVHKBDHYCBS-QXAKKESOSA-N	303.361	3.635	0	50	DHAA	
CC[C@H](O)c1ccccc1-c1ccc(CN2CCOCC2)cc1	904798949	KNYLSRLLWJHJIH-FQEVSTJZSA-N	311.425	3.629	0	50	DHAA	
COCCC1(c2nc(-c3coc(C(C)(C)C)n3)no2)CCCC1	1616041312	OIERJSJNRXVUTJ-UHFFFAOYSA-N	319.405	3.870	0	50	DHAA	
Cc1cc(NCc2nnc(C)o2)c2ccc(C(F)(F)F)cc2n1	1704300710	VFMLBSSLDHGSRS-UHFFFAOYSA-N	322.290	3.866	0	50	DHAA	
c1cc(-c2nccn2CCCCN2CCCC2)c2ccncc2c1	1857694222	GJUGXTHLWMRWQZ-UHFFFAOYSA-N	320.440	3.974	0	50	DHAA	
CSc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)cc1	2325863473	KYGDRKUCHYFMJP-YDHLFZDLSA-N	303.475	3.529	0	50	DHAA	
O=C(c1cccc2ccccc12)c1nc2c(n1O)CCCCC2	210486	XFHOTVLYSHCQQS-UHFFFAOYSA-N	306.365	3.774	0	50	DHAA	
c1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)cc1	274143	OEMHONYVUKOGCQ-UHFFFAOYSA-N	306.394	3.885	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1csc2ccccc12	1055411	GMBOIJNRWDZOGV-UHFFFAOYSA-N	311.362	3.925	0	50	DHAA	
FC(F)(F)c1cccc(NC(=S)NN2CCCCCC2)c1	2167910	QMYDRQBPTKPRHP-UHFFFAOYSA-N	317.380	3.783	0	50	DHAA	
Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1F	2520626	YPKARXIIWIPSGY-UHFFFAOYSA-N	301.317	3.548	0	50	DHAA	
O=c1ccc(-c2cccs2)nn1Cc1ccc(Cl)cc1	4986574	CMAHYKMXYBRSHO-UHFFFAOYSA-N	302.786	3.674	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)N2[C@H](C)CCC[C@H]2C)cc1	6729301	QLXAIJIMTJGEDE-CHWSQXEVSA-N	304.390	3.658	0	50	DHAA	
Cc1cc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)no1	8394519	SSMLEIPQQMKQMI-GFCCVEGCSA-N	302.374	3.687	0	50	DHAA	
CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1	12404114	OFUNRFVRBUCTFK-UHFFFAOYSA-N	308.381	3.702	0	50	DHAA	
CCOc1ccc(Cl)cc1CNC[C@H](O)c1ccccc1	20177108	GMPNZHCBJOEYMZ-INIZCTEOSA-N	305.805	3.562	0	50	DHAA	
Clc1ccc2[nH]c([C@@H]3CCCN3C[C@@H]3CCCO3)nc2c1	20205885	QRDGSLHOFPEJTO-WFASDCNBSA-N	305.809	3.532	0	50	DHAA	
CC(C)c1cc(NCC2(N(C)C)CCCCC2)n2nccc2n1	72151280	WNHWJKUCPWDEGR-UHFFFAOYSA-N	315.465	3.529	0	50	DHAA	
COc1ccc(NC(C)=O)cc1NCc1ccc([C@@H]2C[C@H]2C)o1	121999151	AXROLBMBGGDVQS-IAQYHMDHSA-N	314.385	3.982	0	50	DHAA	
Cc1cc(F)ccc1-c1ccc(CNc2cnccc2CO)o1	127673786	SAYRRMMBENJYPI-UHFFFAOYSA-N	312.344	3.894	0	50	DHAA	
CCC[C@@H]1CCCCN1C(=O)NCc1ccc([C@@H](C)O)cc1	185830042	KMOHHYGOCMRMLS-RHSMWYFYSA-N	304.434	3.604	0	50	DHAA	
Cc1cnc(CN(C)Cc2nc(-c3ccc(F)cc3)cs2)[nH]1	215361492	SOZHBYNZJKLBCQ-UHFFFAOYSA-N	316.405	3.613	0	50	DHAA	
C[C@H](c1cccc(-c2ccc(CC(=O)O)cn2)c1)N1CCCC1	216001615	OUIONTSIAIGJMP-CQSZACIVSA-N	310.397	3.533	0	50	DHAA	
CC(C)c1cc(CN(Cc2ccncc2)Cc2ccco2)on1	222852681	GYHJLXVEXSMSIK-UHFFFAOYSA-N	311.385	3.988	0	50	DHAA	
C[C@H](NC(=O)CCN1CC[C@@H](c2ccccc2)C1)c1ccccc1	229719990	HWDWPMVATXPVRF-FXAWDEMLSA-N	322.452	3.743	0	50	DHAA	
CCN(C(=O)C[C@H](N)c1ccccc1)[C@@H](C)c1ccc(F)cc1	237023232	LUBWLVYBEBRMMY-KSSFIOAISA-N	314.404	3.825	0	50	DHAA	
C[C@@H]1CC[C@@H](NC(=O)C[C@@H](O)CC(C)(C)C)c2ccccc21	253432322	XXDYTDPGGBKSQN-CKEIUWERSA-N	303.446	3.928	0	50	DHAA	
Nc1cc(Br)c(C(F)(F)F)c(Br)c1	263623495	HYPCLMCQTBKBLM-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
Cc1cc2cccc(NC(=O)N3CCC[C@@H]3Cn3cccn3)c2o1	299780432	QBRROUBLKZYHTE-OAHLLOKOSA-N	324.384	3.634	0	50	DHAA	
O=C(Cc1noc(/C(F)=C\C2CCCCC2)n1)NC1CCCC1	349690103	UDCPOLFACKCGRN-GXDHUFHOSA-N	321.396	3.562	0	50	DHAA	
CO[C@@H](C)CCNC(=O)N(Cc1ccc(SC)cc1)C1CC1	670453097	DYVRLSHGHHBTDD-ZDUSSCGKSA-N	322.474	3.508	0	50	DHAA	
C[C@H](Cc1cccs1)NC(=O)CC1CC(C)(C)NC(C)(C)C1	821466811	UPVTTYSQXUGYSD-CYBMUJFWSA-N	322.518	3.742	0	50	DHAA	
COc1ccc2oc(C)c(C(=O)Nc3nc(C)c(C)o3)c2c1	1453651114	FFRFGINLORNHLU-UHFFFAOYSA-N	300.314	3.607	0	50	DHAA	
O=C(Nc1ncc(C2CC2)s1)c1cccn1Cc1ccncc1	1775988938	SIRLKSMSEUTMAK-UHFFFAOYSA-N	324.409	3.518	0	50	DHAA	
FC(F)(F)c1ccc(-c2ccnc(N3CCOCC3)c2)s1	1875283526	VRHIWQFZWZKQEG-UHFFFAOYSA-N	314.332	3.666	0	50	DHAA	
CC(C)c1nc(O)ccc1C(=O)N[C@@H](C)CCc1ccccc1	2100536904	FACAANHDHQPMRN-AWEZNQCLSA-N	312.413	3.662	0	50	DHAA	
CC(C)COc1ccccc1-c1ccc(CN(C)C)cc1CO	2356143511	KWJUELFAOOJKCF-UHFFFAOYSA-N	313.441	3.942	0	50	DHAA	
COc1ccc(-c2nccn2C[C@@H](C)OC)cc1-c1cccnc1	2356147131	JEFIRJZOALEQLN-CQSZACIVSA-N	323.396	3.656	0	50	DHAA	
Cc1ccc(N[C@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1	1162649	UFSXKNGGDZSKEP-HNNXBMFYSA-N	312.394	3.629	0	50	DHAA	
Cc1cc(I)c(Br)cc1F	2512502	CPKOXUVSOOKUDA-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	in-vitro
NC(=O)[C@H](c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1	2559836	MNJLERHJIJIGFO-LJQANCHMSA-N	315.372	3.535	0	50	DHAA	
CN1c2ccccc2[C@@](O)(C(F)(F)F)[C@H]1CCc1ccccc1	2580710	ISPQSQMCJJXWFH-SJORKVTESA-N	321.342	3.888	0	50	DHAA	
Cc1c(Cl)c(C(=O)NC2CCC(C(C)(C)C)CC2)nn1C	2780423	VIWNMESWHSRFMY-UHFFFAOYSA-N	311.857	3.717	0	50	DHAA	
O=C(/C=C/c1ccc(OCCCF)cc1)NCc1cccs1	4085287	XLMATYIQCVWDOK-RMKNXTFCSA-N	319.401	3.816	0	50	DHAA	
COc1ccc(-c2c(C)c3ccc(OC(C)=O)cc3oc2=O)cc1	4340268	AEAIEQDTMZWJBC-UHFFFAOYSA-N	324.332	3.702	0	50	DHAA	biogenic
CC(=O)Nc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)cc1	5059941	FTWZDNGIAYPGHG-UHFFFAOYSA-N	323.392	3.786	0	50	DHAA	
O=CNc1sc2c(c1C(=O)NC1CCCCC1)CCCCC2	6562412	NFHPSHGKSLYLDX-UHFFFAOYSA-N	320.458	3.648	0	50	DHAA	
CCCCc1nc2cc(C(=O)NCCCOC(C)C)ccc2o1	12209870	GJQLQRZHZXMADO-UHFFFAOYSA-N	318.417	3.715	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cc(-c2cccs2)nc2onc(C)c12	13642108	IDQFRXRRAROLEQ-SECBINFHSA-N	315.398	3.788	0	50	DHAA	
Cc1cc([C@@H]2CCCCCN2C(=O)c2ccccc2F)on1	19120168	NUTMPMSURFOGQI-HNNXBMFYSA-N	302.349	3.880	0	50	DHAA	
O=C(Nc1ccc2[nH]c([C@H]3CCCO3)nc2c1)C1CCCCC1	44920554	YRJWLPIVONMWRS-MRXNPFEDSA-N	313.401	3.933	0	50	DHAA	
Clc1cccc(Br)c1I	51943562	GIMVCZMZRZGDTL-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
CCCN(Cc1cccnc1)C(=O)Cc1cn(C)c2ccccc12	55108299	GZQAGSVFJFZLCE-UHFFFAOYSA-N	321.424	3.555	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Cn2ccc3c(C)cccc32)c1	61719823	SBDNHAYJDPGFEB-UHFFFAOYSA-N	321.380	3.547	0	50	DHAA	
Cc1c(Br)ccc(I)c1C	65356440	LXCPAICQHCSLQE-UHFFFAOYSA-N	310.960	3.671	0	50	DHAA	in-vitro
COc1ccc(Oc2ccc(CO)cc2)cc1CN1CCCC1	67513919	RVNJLJWRMGQQKC-UHFFFAOYSA-N	313.397	3.576	0	50	DHAA	
CC(C)c1nc(CCN[C@H](C)c2ccc3c(c2)OCO3)cs1	157032788	WKPBDOWMZDHOHL-GFCCVEGCSA-N	318.442	3.889	0	50	DHAA	
CC(C)CC[C@@H]1CCC[C@H]1N[C@@H](C(N)=O)c1ccc(F)cc1	221937223	SNCPXSYICPIVIM-IAOVAPTHSA-N	306.425	3.547	0	50	DHAA	
CC[C@@H](C(=O)N1CCC[C@@H](C)CC1)N(C)Cc1ccccc1	225802380	FNQHQBXDKHTKCX-AEFFLSMTSA-N	302.462	3.546	0	50	DHAA	
O=C(NCC1(c2cccc(F)c2)CCCCC1)c1cncs1	252539484	OCGDQCAWVHKIHY-UHFFFAOYSA-N	318.417	3.914	0	50	DHAA	
Cc1cnc(N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)nc1C	270660680	CJHOKQOGQUKOBO-CYBMUJFWSA-N	310.401	3.615	0	50	DHAA	
Cc1cnn([C@H]2CCN(Cc3csc(C4CCCC4)n3)C2)c1	289912877	ODAACBRWYYSJOC-INIZCTEOSA-N	316.474	3.753	0	50	DHAA	
CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1cncc(F)c1	426444705	VTLNCTMMHJRDKJ-IBGZPJMESA-N	312.388	3.661	0	50	DHAA	
CO[C@](C)(c1nc(-c2ccc(OC(C)C)cc2)no1)C1CC1	462825350	HEAGRCRCBHJXDC-KRWDZBQOSA-N	302.374	3.795	0	50	DHAA	
CC1(CC(=O)N2CCC([C@](C)(O)C(F)(F)F)CC2)CCCC1	606443692	IHHFETZMTPLBGG-HNNXBMFYSA-N	321.383	3.509	0	50	DHAA	
O=C(O)c1cccnc1CN1C[C@@H](c2ccccc2)C2(CCC2)C1	659796411	VXXUPPGYQKLDNB-KRWDZBQOSA-N	322.408	3.550	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cc(C)nc(C)c2)C[C@H](C(C)C)O1	1529186583	IKOXUTQXMPMZAE-QZTJIDSGSA-N	318.461	3.754	0	50	DHAA	
CC(C)(O)[C@@H](O)CN(CC1CCCCC1)CC1CCCCC1	1644398889	QYFYYQYKSYQEIT-SFHVURJKSA-N	311.510	3.581	0	50	DHAA	
O=C(O)Cc1ccc(C(=O)N[C@H](c2ccccc2)C2CCC2)cc1	1875268935	LGPCFZFUIVJIOG-LJQANCHMSA-N	323.392	3.585	0	50	DHAA	
Cc1ccc(-c2ccccc2)cc1C(=O)NCC[C@@H]1CCCN1	1875341812	JJKWIEUNADEYLA-SFHVURJKSA-N	308.425	3.534	0	50	DHAA	
C[C@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1nccnc1Cl	1875367175	WKZCPHGACJHADC-JSGCOSHPSA-N	315.804	3.538	0	50	DHAA	
C[C@H](CC(F)F)N(C)C(=O)c1cc2c(s1)CC(C)(C)C2	2325790115	OECPPMCEXSBMTP-SECBINFHSA-N	301.402	3.989	0	50	DHAA	
CC(C)Cc1ccc(COC(=O)c2csc3cncn23)cc1	2325855236	NUDCYTZITVQGTE-UHFFFAOYSA-N	314.410	3.951	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(C)nc3ccccc23)cc1OC	349356	JDHLHHPDPPRZAJ-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	biogenic
Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccncc2)cc1	351414	RCCSCUJQGDWHSU-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
COc1ccc(OC(=O)COc2ccc(Cl)cc2C)cc1	359003	LFUVTCIXQUTZAQ-UHFFFAOYSA-N	306.745	3.641	0	50	DHAA	
CCc1cc(=O)oc2cc(OC(=O)c3ccc(OC)cc3)ccc12	488473	LNHCTAUXQBVPHH-UHFFFAOYSA-N	324.332	3.583	0	50	DHAA	biogenic
C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccco1	613996	HOFXGTPRNFDWSV-CYBMUJFWSA-N	301.386	3.661	0	50	DHAA	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)COc1ccccc1F	998879	GUGOEESGYHJVJH-GFCCVEGCSA-N	317.335	3.712	0	50	DHAA	
COc1cccc(OC)c1OCCCOc1ccc(F)cc1	2984137	ZWYRNXPBCHLZCA-UHFFFAOYSA-N	306.333	3.691	0	50	DHAA	
Cc1ccc2c(c1)c1nnc(S)nc1n2CCc1ccccc1	5926723	IXPFPTIWZUNBFR-UHFFFAOYSA-N	320.421	3.819	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ccccc1F)N1CCCCO1	12573956	WMYUYXGRADSHFZ-QGZVFWFLSA-N	313.372	3.902	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(Cc3nc[nH]c3C)C2)c1	15064173	KCQPXDPKKBRIMQ-KRWDZBQOSA-N	313.445	3.572	0	50	DHAA	
CC1=C(C)C[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]2C1	18155809	BTGWUADVMNXUFH-KBPBESRZSA-N	303.789	3.884	0	50	DHAA	
O=c1[nH]c(SCc2ccc(Cl)cc2)nc2ccccc12	18203366	FIDGQGFKBKNAPE-UHFFFAOYSA-N	302.786	3.869	0	50	DHAA	
COc1ccccc1CCNCc1cccc(Br)c1	19721094	DWZCQPHQXBEUBY-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
Brc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1	24605640	PLRURNUSAXSWDI-UHFFFAOYSA-N	300.159	3.901	0	50	DHAA	
CCc1cc2c(=O)n([C@H](C)Cc3cccc(C)n3)cnc2s1	43040540	FFVZVOPMHHBVAF-GFCCVEGCSA-N	313.426	3.528	0	50	DHAA	
Fc1ccccc1-c1ccc(CNCCOc2ccccn2)o1	57354895	CEMDNSWKGDWMCS-UHFFFAOYSA-N	312.344	3.649	0	50	DHAA	
COc1cccc([C@@H]2CCN(C/C=C/c3ccccc3)C[C@H]2O)c1	65419122	UQFTUPBAXGJFRO-AWTHQZBNSA-N	323.436	3.559	0	50	DHAA	
O=C(CCCc1ccc(Cl)cc1)N1CCC(F)(F)CC1	77303209	WXTXECWVEXBTIN-UHFFFAOYSA-N	301.764	3.920	0	50	DHAA	
Clc1ccccc1-c1cc(CNc2nnc(C3CC3)o2)on1	95353179	SHEJNIMRAJNAQK-UHFFFAOYSA-N	316.748	3.868	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(CC(N)=O)cc2)cc1)N1CCCC1	96159785	PGGXKUDQQHLJSQ-OAHLLOKOSA-N	308.425	3.538	0	50	DHAA	
OCCC[C@@H]1CCCCN1Cc1c(Cl)ccc(O)c1Cl	97137659	OFNDRCUIRZISRK-NSHDSACASA-N	318.244	3.826	0	50	DHAA	
Cc1cccc2nc(C(=O)N3CCCCC[C@H]3c3ccco3)cn12	97743544	JMTVVMFKPWVRGN-INIZCTEOSA-N	323.396	3.993	0	50	DHAA	
Cc1nccc(CNC(=O)[C@H](CC2CCCCC2)C(C)C)n1	115037748	HHLJOJUOTOWSGS-QGZVFWFLSA-N	303.450	3.644	0	50	DHAA	
OC[C@H]1C=C[C@@H](Nc2nc(-c3ccsc3)nc3ccccc23)C1	170017289	UJAWXKQMEBFIJJ-GXTWGEPZSA-N	323.421	3.707	0	50	DHAA	
CC(C)OC(=O)C[C@H]1CCCN(C(=O)c2cccc(Cl)c2)C1	184281540	FMZNJRCZXSCKSG-CYBMUJFWSA-N	323.820	3.534	0	50	DHAA	
COc1ccc(NC(=O)[C@@]2(C)CCCc3ccccc32)cc1O	195208254	IGKGSOLMGIHRSJ-IBGZPJMESA-N	311.381	3.634	0	50	DHAA	
CSc1cccc(CN2CCC(Cc3noc(C)n3)CC2)c1	215691499	OWKSFQCNRCJUKJ-UHFFFAOYSA-N	317.458	3.555	0	50	DHAA	
CCO[C@H]1C[C@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2	225390570	XKHQCMYMGOHEAS-GJZGRUSLSA-N	315.369	3.641	0	50	DHAA	
Cc1cc(C)c(NC(=O)Cc2ccc(Cl)s2)cc1CO	241961292	UREWMTYYTLOAKM-UHFFFAOYSA-N	309.818	3.692	0	50	DHAA	
CC(C)N(Cc1ccco1)C(=O)c1coc(Br)c1	298439949	YUSJGTLJXWHOTB-UHFFFAOYSA-N	312.163	3.686	0	50	DHAA	
CC(C)[C@@]1(C)C[C@@H]1NC(=O)Nc1ncc(C2CCOCC2)s1	333897128	RTDJNBSKAAKKTH-XJKSGUPXSA-N	323.462	3.593	0	50	DHAA	
C[C@H](CNC(=O)N1CCC2(CCCCC2)CC1)c1ccccn1	665415094	CEZJNDQGYNVEFQ-MRXNPFEDSA-N	315.461	3.941	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2cc(C3CCCCCC3)[nH]n2)o1	678622194	UPAQYILZJYYLHZ-UHFFFAOYSA-N	323.418	3.550	0	50	DHAA	
CCN1CCCC[C@H]1CNCc1ccc(-c2ccccn2)cc1	952979867	BAZHXWBZMROUOR-IBGZPJMESA-N	309.457	3.713	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCC(F)(F)CC2)cc1C(=O)O	1875288404	AGHRVKRMWMCQCM-LLVKDONJSA-N	311.328	3.847	0	50	DHAA	
Cc1n[nH]cc1C1CCN(c2ccnc3c(C)cccc23)CC1	2325724433	RDXWPFSBGCXPBN-UHFFFAOYSA-N	306.413	3.959	0	50	DHAA	
CCC[C@H]1CCC[C@H]1C(=O)Nc1cccn(C(C)(C)C)c1=O	2325823316	NKZCISAROXIQGE-UONOGXRCSA-N	304.434	3.758	0	50	DHAA	
c1cc(-c2nnn(C3CCCCC3)c2NC2CCCCC2)[nH]n1	55320	SEYSVSUOUHBPSD-UHFFFAOYSA-N	314.437	3.918	0	50	DHAA	
CCOc1ccc(-c2csc3ncn(CC)c(=O)c23)cc1	131725	UQVUCELNFVCVDV-UHFFFAOYSA-N	300.383	3.544	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCOCC1)Oc1ccccc1	2891007	MIOPKPFDVSUPKA-UHFFFAOYSA-N	311.381	3.523	0	50	DHAA	
O=C(O)c1ccccc1OCc1ccc(Br)cc1	7603926	JIMQJMGGQQATGZ-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1	7996519	OYPPVKRFBIWMSX-CXUHLZMHSA-N	317.230	3.837	0	50	DHAA	in-man
CC(C)Cn1c([C@H](C)NC(=O)C(C)(C)C)nc2ccccc21	12382416	ATMFAJJJPQABEN-ZDUSSCGKSA-N	301.434	3.916	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)Cc2c(F)cccc2Cl)c1	12383773	URUHAAFCNKVAFH-NSHDSACASA-N	321.779	3.908	0	50	DHAA	
Cc1cc(C)c(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)o1	12442864	BQQVQGSPSBRNHQ-INIZCTEOSA-N	316.376	3.752	0	50	DHAA	
Cc1ccc(NC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1	12652537	MCNXOFSIOYVWLS-UHFFFAOYSA-N	324.384	3.584	0	50	DHAA	
Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)nc2c1	13583640	GGHZQYDERZQJFP-UHFFFAOYSA-N	324.105	3.808	0	50	DHAA	
Fc1ccccc1CCNCc1cccc(Oc2ncccn2)c1	13731621	GDTUFVKSVAKAGK-UHFFFAOYSA-N	323.371	3.740	0	50	DHAA	
Cc1ccccc1N1C[C@@H](C(=O)Nc2cccc(C)c2C)CC1=O	13855798	PVSSLYKSGGPCGE-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1	19536679	BXSWMSHTCVMDQS-UHFFFAOYSA-N	318.505	3.735	0	50	DHAA	
CC(C)CN1CCC[C@@H]1c1ccc(C(=O)Nc2cc[nH]n2)s1	23367735	HEGMTEVVMUDRHA-GFCCVEGCSA-N	318.446	3.516	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ccco1)NCc1cccnc1	65425915	LOKDASUMTKFWNJ-KRWDZBQOSA-N	306.365	3.513	0	50	DHAA	
CN(C(=O)c1cccc(CCC(C)(C)O)c1)C1CCCCC1	72476114	FLXHULLHJAWPTM-UHFFFAOYSA-N	303.446	3.795	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2cccn2C)CC1	77386289	SOSPAPXXUXGUCB-UHFFFAOYSA-N	314.454	3.730	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1c(C)nc2cc(C)ccn12	97506094	BPXYFLRTBJDMCJ-MRXNPFEDSA-N	322.412	3.569	0	50	DHAA	
Cc1c(C(=O)N2CCC3(CCOCC3)[C@@H]2C)oc2ccccc12	170077464	ZDBWYAQOFFOVEL-AWEZNQCLSA-N	313.397	3.772	0	50	DHAA	
C[C@H](OCCc1ccccc1)C(=O)N1c2ccccc2C[C@@H]1C	170604739	LFBKZEJEPLKYQT-HOTGVXAUSA-N	309.409	3.612	0	50	DHAA	
CCN(C(=O)c1csnc1C)[C@@H](C)Cc1ccc(OC)cc1	181980387	TYCLHERCVDPFEW-LBPRGKRZSA-N	318.442	3.553	0	50	DHAA	
CCc1cc(OC)ccc1CNc1ccc(C(F)(F)F)nn1	225429858	UKCIGAFQAMUBKS-UHFFFAOYSA-N	311.307	3.679	0	50	DHAA	
Clc1ccc2nc([C@H]3CCCN3C[C@H]3CCCO3)[nH]c2c1	244794659	QRDGSLHOFPEJTO-IUODEOHRSA-N	305.809	3.532	0	50	DHAA	
C[C@H]1C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C[C@@H](C)O1	245689875	QEMIUZUHHTYXAY-HGKCTWBKSA-N	323.436	3.891	0	50	DHAA	
O=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCCC[C@H]2c2ccco2)C1	245750718	TYZHYOUHHRNXQB-ZNMIVQPWSA-N	319.401	3.614	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)on1)C(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2	584902427	VDYFDDOPHUUDGE-PVAVHDDUSA-N	322.408	3.902	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)N[C@H](CO)C2CCCC2)cc1Cl	622607994	QRACGVGKBZZJII-MRXNPFEDSA-N	323.864	3.918	0	50	DHAA	
CCCc1ccc(CN2CCCN(c3ccncc3C)CC2)o1	952969634	OLUHMUJARGFMBI-UHFFFAOYSA-N	313.445	3.648	0	50	DHAA	
COc1ccc(CN2CCC[C@]3(CCC[C@H]3OC)C2)cc1F	1704299226	FYVNALMSEWJADD-QZTJIDSGSA-N	307.409	3.615	0	50	DHAA	
CCCCn1cc(C(=O)N(C)c2ccc3ncccc3c2)c(C)n1	1775993904	OAPBPYOQRZAOTL-UHFFFAOYSA-N	322.412	3.816	0	50	DHAA	
CCc1ccc(CN(C)C(=O)CN2CCCCCCCC2)cc1	1875356509	OZEQFQGWLSFGGL-UHFFFAOYSA-N	316.489	3.864	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)c2cccs2)cc1	312836	CPGSETYKJWWOLV-UHFFFAOYSA-N	302.399	3.529	0	50	DHAA	
CN(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1	358673	YKHXVYDUGDVRSM-UHFFFAOYSA-N	305.377	3.877	0	50	DHAA	
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1	390960	IDOWTHOLJBTAFI-UHFFFAOYSA-N	300.314	3.784	0	50	DHAA	biogenic,in-vivo
Cc1[nH]c2ccccc2c1/C=C1/N=C(c2ccc(F)cc2)OC1=O	460663	CZQAPMORQUMWEO-LICLKQGHSA-N	320.323	3.960	0	50	DHAA	
O=C(NCc1ccncc1)c1ccccc1CCc1ccccc1	1066905	YYOLCQSCDNHTOF-UHFFFAOYSA-N	316.404	3.797	0	50	DHAA	
COc1ccc(C(=O)OCc2ccccc2)cc1Br	1070940	YFVUQAXLCAKVFB-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
CCCC[C@H](CC)C(=O)Nc1sc(C)c(CC)c1C(N)=O	2115695	PVNWCWMMKQYAKO-NSHDSACASA-N	310.463	3.873	0	50	DHAA	
CC[C@H](CO)NCc1cccc(OCc2ccc(Cl)cc2)c1	8337110	BUPHVLVYPWTSRP-QGZVFWFLSA-N	319.832	3.780	0	50	DHAA	
O=C(N1CCC[C@@H](Nc2ccccc2)C1)C1(c2ccccc2)CC1	11820998	OORDYZWXWAYKDV-LJQANCHMSA-N	320.436	3.821	0	50	DHAA	
Cc1c([C@@H](C)NC(=O)CC2=CCCCC2)cnn1-c1ccccn1	11937281	ZQUOCRGTHRDXLN-CQSZACIVSA-N	324.428	3.643	0	50	DHAA	
Cn1nc(C(F)(F)F)cc1-c1ccccc1Br	12370700	UKDUPCWWWMHDRH-UHFFFAOYSA-N	305.097	3.868	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)c2ccccc2F)c1	12404406	XWGASDMVRDFFMH-LBPRGKRZSA-N	314.360	3.606	0	50	DHAA	
COc1ccc(CC[C@H](C)N[C@H](C)CCCC(C)(C)O)cc1	23283024	SGLFAELVOKUDOS-CVEARBPZSA-N	307.478	3.936	0	50	DHAA	
O=C(O)c1ccnc(-c2ccnc(-c3ccc(Cl)cc3)n2)c1	71751924	JWYIRVDGJXTLSY-UHFFFAOYSA-N	311.728	3.557	0	50	DHAA	
Fc1ccc(OC2CCN(c3cc(C4CC4)ncn3)CC2)cc1	77301680	JEAJVOICAAKHSB-UHFFFAOYSA-N	313.376	3.541	0	50	DHAA	
CSc1ccccc1NC(=O)N1CC[C@@]2(O)CCCC[C@H]2C1	96148418	WBHGKUVNHRRRGK-GUYCJALGSA-N	320.458	3.567	0	50	DHAA	
CC(C)(Cc1ccccc1Cl)NC(=O)N[C@H]1CCCOCC1	181663819	JROTYAZQKDHBRS-AWEZNQCLSA-N	324.852	3.529	0	50	DHAA	
COc1ccccc1-c1ccc(-c2ccccc2N(C)C)nn1	215402651	HJLQYTPZZUDLJA-UHFFFAOYSA-N	305.381	3.885	0	50	DHAA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](NC=O)CC[C@H]12	253500167	YFIVNBTYXVUCHU-WSIJOFGPSA-N	319.489	3.505	0	50	DHAA	biogenic
CCc1csc(CNC(=O)c2ccc([C@@H]3CCCO3)s2)n1	823543006	OQRXZPXLRYSLJR-NSHDSACASA-N	322.455	3.549	0	50	DHAA	
c1ccc(-c2cc(CNc3cccc(-c4ccon4)c3)[nH]n2)nc1	1658662092	LTRJHORZTQFBPV-UHFFFAOYSA-N	317.352	3.739	0	50	DHAA	
O=C(c1c(Cl)ccc2ncccc12)N1CC(c2ccccn2)C1	1775983615	OUBMWQJBNODZNB-UHFFFAOYSA-N	323.783	3.523	0	50	DHAA	
CSCc1nnc2sc(/C=C/c3cccc(Cl)c3)nn12	1776111032	OFJDZCHUWNAXAZ-AATRIKPKSA-N	322.846	3.873	0	50	DHAA	
CCSc1cc(C(=O)OC[C@@H]2CC(C)(C)OC2(C)C)ccn1	2325874745	ZQXVYVXHEJHGOY-ZDUSSCGKSA-N	323.458	3.944	0	50	DHAA	
Cc1ccc(OCC(=O)NCc2ccco2)c(C(C)(C)C)c1	37918	AKUHVMMKLMHALJ-UHFFFAOYSA-N	301.386	3.581	0	50	DHAA	
O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccc(O)cc1	98134	AGCPREGHUBUQTJ-UHFFFAOYSA-N	314.344	3.758	0	50	DHAA	
Cc1cc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)no1	212590	UCXNRUMSYQRPPP-UHFFFAOYSA-N	320.414	3.832	0	50	DHAA	aggregator
CC(=O)N1CCC(N[C@@H](Cc2ccccc2)c2ccccc2)CC1	214745	HKYLOUGVTGSBTD-NRFANRHFSA-N	322.452	3.571	0	50	DHAA	
c1ccc(N2CCN(Cc3ccc4ccccc4c3)CC2)nc1	239805	YPVCLPBGBXNBIS-UHFFFAOYSA-N	303.409	3.557	0	50	DHAA	
NC(=O)[C@H]1CCCc2c1n(Cc1ccccc1)c1ccccc21	318468	DLDVEAOFGGHINB-KRWDZBQOSA-N	304.393	3.595	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)cc2)cc1OC	450897	LXKHVVVRFWZZLY-LLVKDONJSA-N	319.788	3.848	0	50	DHAA	
COC(=O)c1cc(NC(=O)Nc2ccccc2)ccc1Cl	581609	HIMGUEXJDNLWDN-UHFFFAOYSA-N	304.733	3.771	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=S)NC(=O)c1ccccc1F	2833533	QAHSTQHLRVHJQE-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
Cc1nnc(SCC(=O)c2ccc3c(c2)CCCC3)s1	4418978	FGHQGTAOLQTXQG-UHFFFAOYSA-N	304.440	3.700	0	50	DHAA	
Cc1cc(OC(=O)c2cccs2)c2c(C)cc(=O)oc2c1	4807674	SUPWLHDZICWMNR-UHFFFAOYSA-N	300.335	3.691	0	50	DHAA	
Cc1occc1C(=O)N[C@H]1CCCN(C2CCCCCC2)C1	12576257	UOXZTBDUOBYZOQ-HNNXBMFYSA-N	304.434	3.505	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	19770259	IGNLFCPWSGNRIH-UHFFFAOYSA-N	322.452	3.773	0	50	DHAA	
C[C@H](Cc1ccccc1F)N1CCN(Cc2ccccc2)CC1	22455220	WNBCBVCGVJPSDH-QGZVFWFLSA-N	312.432	3.575	0	50	DHAA	
CSc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1	55543566	RRMZBUZVQSLHLD-UHFFFAOYSA-N	316.445	3.870	0	50	DHAA	
COc1ccc(-c2nc(Cn3cc(C)cn3)c(C)o2)c(C)c1C	67473144	GOBLICXYAJXODX-UHFFFAOYSA-N	311.385	3.829	0	50	DHAA	
COc1ccc(-c2nccn2-c2ccc3nccnc3c2)cc1C	71767568	LHTDUILMAFTVKB-UHFFFAOYSA-N	316.364	3.800	0	50	DHAA	
CCn1c(C)cc(C(=O)N(C)Cc2csc(C(C)C)n2)c1C	91745641	NBEXRRZQPIPQLW-UHFFFAOYSA-N	319.474	3.977	0	50	DHAA	
CCc1nnc(CN(CC)C(=O)Nc2ccc(Cl)cc2C)o1	97578675	SOMZQXHUKYOFRA-UHFFFAOYSA-N	322.796	3.648	0	50	DHAA	
CC[C@H]1C(=O)N(c2nc(-c3ccc(OC)cc3)cs2)N=C1C	102917706	WKCUVBBJRSWRQK-CYBMUJFWSA-N	315.398	3.567	0	50	DHAA	
O=C(O)[C@@H](Cc1ccccc1)NCc1cc(Cl)ccc1Cl	170090717	KCCFCFYPUMXURW-OAHLLOKOSA-N	324.207	3.779	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2C[C@H]2c2ccco2)n1	299739318	NGOFLATUCIXPTA-SFTQSGBHSA-N	302.374	3.852	0	50	DHAA	
O=C(N[C@H](c1cccnc1)c1cc2ccccc2o1)C(F)(F)F	369170829	XAVHJECXZXWZDZ-CQSZACIVSA-N	320.270	3.596	0	50	DHAA	
C[C@@H](NC(=O)N1CC(Oc2ccc(F)cc2)C1)C1CCCCC1	534639363	YEZRIHBJULJRQE-CYBMUJFWSA-N	320.408	3.567	0	50	DHAA	
CCc1ccc([C@H]2CCCCN2C(=O)c2ccnn2C(F)F)o1	669142088	LCKGNEWEAKXKAC-GFCCVEGCSA-N	323.343	3.801	0	50	DHAA	
CN(C(=O)c1cc(F)c(F)cc1F)[C@H](c1ccccn1)C1CC1	952981019	GJQNQFQQGKODTE-INIZCTEOSA-N	320.314	3.722	0	50	DHAA	
CCOc1ccc([C@H](C)Nc2nccc(N(C)CC)n2)cc1	1529152428	LFISMTVPHYJTLS-ZDUSSCGKSA-N	300.406	3.505	0	50	DHAA	
CCOCc1nc(C)cc(N2CCCC[C@H]2c2ccco2)n1	1775994540	LFBTWTYQXVCRBN-AWEZNQCLSA-N	301.390	3.646	0	50	DHAA	
CCOCC1(c2nc(-c3cscc3C(F)(F)F)no2)CC1	2325783570	IDVUJUWOMMZHPJ-UHFFFAOYSA-N	318.320	3.885	0	50	DHAA	
c1ccc(Cc2nnc3n2CC[C@@H](c2ccccc2)CC3)cc1	2356164818	IAEXEFCWEGPAEP-SFHVURJKSA-N	303.409	3.989	0	50	DHAA	
Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C)c3C)CC2=O)cc1	118363	UJERNYYVCLCBBG-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
O=c1oc2cc(OCCc3ccccc3)ccc2c2c1CCC2	180679	IAVUBFJCQVFNSA-UHFFFAOYSA-N	306.361	3.903	0	50	DHAA	
COc1ccc(CNc2cc(C)ccc2C)c(OC)c1OC	263150	YRYZJJMUVRYASN-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
CCNc1ccccc1C(=O)OCC(=O)c1ccc(Cl)cc1	303940	RMSFJXDSVMUABX-UHFFFAOYSA-N	317.772	3.812	0	50	DHAA	
O=S(=O)(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1	1687756	OWFDXWCBYKXLRB-UHFFFAOYSA-N	301.194	3.967	0	50	DHAA	in-vitro
OCCCNc1ncnc2scc(-c3ccc(Cl)cc3)c12	1835606	RZVSUKAYCVGIID-UHFFFAOYSA-N	319.817	3.806	0	50	DHAA	
CCn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21	3909075	RRHXLXOQIMMHQH-CQSZACIVSA-N	305.381	3.577	0	50	DHAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC21OCCO1	4025578	TWYONAIDRKGWBX-XWSJACJDSA-N	314.425	3.991	0	50	DHAA	biogenic
CCN(CC)C(=O)c1sc2nc3c(cc2c1N)CCCCC3	4123198	NPVNXQVPHMFFMZ-UHFFFAOYSA-N	317.458	3.629	0	50	DHAA	
Cc1ccccc1C(=O)N[C@H]1CCCN(C2CCCCCC2)C1	12201159	NDAOIIFFMWSSRC-KRWDZBQOSA-N	314.473	3.912	0	50	DHAA	
Cc1cnc(C(=O)N2CCC[C@H](CCc3ccccc3C)C2)cn1	15074577	CJCHNZBTFRBXBZ-QGZVFWFLSA-N	323.440	3.578	0	50	DHAA	
Cc1noc2nc(C(C)C)cc(C(=O)NC3CCCCC3)c12	36360507	KTDHWZBGZQOQMQ-UHFFFAOYSA-N	301.390	3.717	0	50	DHAA	
O=C(Cn1ccc2c(Cl)cccc21)Nc1cccc(O)c1	40284663	BCKCLYKXZGWMLY-UHFFFAOYSA-N	300.745	3.639	0	50	DHAA	
COc1ccc(-c2nc3cc(Cl)ccc3[nH]2)c(OC)c1OC	55153419	WLVQQEFTRHCPSA-UHFFFAOYSA-N	318.760	3.909	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cnn(C(C)C)c1	66412315	CSCSLJMCQXJWKI-LBPRGKRZSA-N	321.808	3.832	0	50	DHAA	
Cc1nc(CCN)cc(N(C)[C@H](C)c2cccc3ccccc23)n1	67894980	JNXMFEIQUQWCCM-CQSZACIVSA-N	320.440	3.637	0	50	DHAA	
CN(Cc1ccccc1C(=O)O)Cc1cccc2cnccc12	67983438	HFBMGIGKFOGLOX-UHFFFAOYSA-N	306.365	3.565	0	50	DHAA	
c1cc(-c2ccco2)cc(-c2nccn2CCc2cnccn2)c1	71661401	IDEMKJFWGNUICO-UHFFFAOYSA-N	316.364	3.843	0	50	DHAA	
CCOc1cccc2[nH]cc(CC(=O)N[C@H]3CCCC3(C)C)c12	189257621	DBOGIILMJHPNEI-INIZCTEOSA-N	314.429	3.804	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(-c2ccco2)cc1)c1ccnn1C	222998726	AIGZCWHCBDGSNR-HNNXBMFYSA-N	309.369	3.561	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	242389377	ZWRAOQSHICYMBK-IQWQSGHPSA-N	307.478	3.770	0	50	DHAA	
O=C(CC[C@@H]1CCNC1)Nc1ccc2c(c1)oc1ccccc12	261703847	CVKBBEGQOJZEQY-CYBMUJFWSA-N	308.381	3.914	0	50	DHAA	
CN(C)CCc1ccc(Nc2ncnc3ccc(F)cc23)cc1	301950472	GRZLXDNUULDGSO-UHFFFAOYSA-N	310.376	3.617	0	50	DHAA	
O=C(c1coc(-c2ccccc2Cl)n1)N1CC[C@H]1C1CC1	452488938	PMBBPCBWQRXFLP-AWEZNQCLSA-N	302.761	3.620	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)NCc1cccc(F)c1	1506426956	WDKSIINXNQKDCF-UHFFFAOYSA-N	323.371	3.716	0	50	DHAA	
Brc1cccc2[nH]c(I)cc12	1772770605	BVWSMTCOWHSDOY-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
FC(F)(F)Cc1cccc(-c2nccn2CCc2cnc[nH]2)c1	1857684318	IMCVWMCUNUVGCI-UHFFFAOYSA-N	320.318	3.621	0	50	DHAA	
CCCC[C@H](CC)CN1C(=O)N[C@@H]2CCC3(CC3)C[C@@H]2C1=O	1875290079	PROYXCWOMDRWEX-SOUVJXGZSA-N	306.450	3.704	0	50	DHAA	
O=C(NOCCOc1ccccc1)C1=C(c2ccccc2)CCC1	2325866585	QJCJQRATRCAQQQ-UHFFFAOYSA-N	323.392	3.751	0	50	DHAA	
Cc1cc(C)n2nc(SCc3cccc(Cl)c3)nc2n1	216971	KYACHHKTVDLDCI-UHFFFAOYSA-N	304.806	3.687	0	50	DHAA	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1	374535	UXRXBUNSLNSLSY-KBPBESRZSA-N	309.475	3.651	0	50	DHAA	
CCN(CC)CCOCCOc1ccc(Cl)cc1Cl	2894780	KIFLERXDDKDEJY-UHFFFAOYSA-N	306.233	3.731	0	50	DHAA	
CCCCNCCOc1ccc(Br)cc1Cl	3001082	XTGMIOQSLCDZQP-UHFFFAOYSA-N	306.631	3.871	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccs2)cc1	3993889	QJZKEMXDPJECSV-CQSZACIVSA-N	307.440	3.582	0	50	DHAA	
CSc1ncc(Cl)c(C(=O)Nc2cc(C)cc(C)c2)n1	6729587	QPEMJEPDHPQPBY-UHFFFAOYSA-N	307.806	3.721	0	50	DHAA	
COc1cccc2cc(C(=O)Nc3ccc(F)cc3F)oc12	6747642	IHOIBJRJYLOIBF-UHFFFAOYSA-N	303.264	3.972	0	50	DHAA	
O=C(Nc1nnc(-c2ccco2)s1)c1ccc(Cl)cc1	9361098	MQZDSZFATKESGB-UHFFFAOYSA-N	305.746	3.704	0	50	DHAA	
O=C(Nc1ccccc1C(=O)N1CCCC1)OCc1ccccc1	12136960	FZJIKZZAGMKFAS-UHFFFAOYSA-N	324.380	3.671	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cs1	13327577	XIRBERTWRCOFPL-UHFFFAOYSA-N	314.410	3.545	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1	20399135	NFAUXMFOELFVHJ-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
CC(C)[C@@H](C)N(Cc1ccco1)Cc1ccccc1OCCO	55054154	VWXMUAOGVDTOGB-MRXNPFEDSA-N	317.429	3.697	0	50	DHAA	
O=C(NC1CCCCC1)c1cc(F)cc(Br)c1	62064385	FTXYTZNKCPJQFP-UHFFFAOYSA-N	300.171	3.651	0	50	DHAA	
CC(=O)c1ccc(CN2CCC([C@H](O)CC(C)C)CC2)cc1	65399188	IBWMPMPAXOCAIY-LJQANCHMSA-N	303.446	3.508	0	50	DHAA	
O=C(CC1CCCC1)Nc1ccc(C(=O)N2CCCCC2)cc1	72115462	GZHRYSGLRRRKSL-UHFFFAOYSA-N	314.429	3.832	0	50	DHAA	
CS[C@@H](C)CC(=O)N1CCC(Oc2ccc(C)cc2)CC1	121924038	MVRZXBFEXLICCU-AWEZNQCLSA-N	307.459	3.506	0	50	DHAA	
CCc1cc(NC(=O)Cc2c(C)noc2C)c2ccccc2n1	170596750	HIUOEQLGUCCBLU-UHFFFAOYSA-N	309.369	3.583	0	50	DHAA	
CCc1nnc(CNc2cccc(Cl)c2Br)o1	190465437	MNQNYIJRKHGDMI-UHFFFAOYSA-N	316.586	3.660	0	50	DHAA	
CN(C(=O)c1cnn(-c2ccccc2)c1C1CC1)C1CCCC1	193152364	DUYLELTXQIHDMZ-UHFFFAOYSA-N	309.413	3.764	0	50	DHAA	
C[C@@H](/C=C\I)COCc1ccccc1	215526576	FHCNVVDRKTXDOZ-TVRMLOFPSA-N	302.155	3.788	0	50	DHAA	
COc1nc2ccccc2cc1-c1cc(C)c(C(=O)O)c(C)n1	223304100	JFJNPACDMJPGRO-UHFFFAOYSA-N	308.337	3.620	0	50	DHAA	
O=C(Cc1c[nH]c2ccccc12)NCCSC1CCCCC1	252490732	KZXLUVDWWXBXQD-UHFFFAOYSA-N	316.470	3.893	0	50	DHAA	
COc1ncccc1NC(=O)C[C@@H](c1ccccc1)n1cccc1	253412663	RRFBSVWKAYHVGD-KRWDZBQOSA-N	321.380	3.510	0	50	DHAA	
C[C@H](NC(=O)CCc1cnccn1)c1ccc(Cl)c(Cl)c1	253429931	WKROGPUDOFLRQK-JTQLQIEISA-N	324.211	3.593	0	50	DHAA	
CN(Cc1cccc(Cl)c1Cl)C(=O)CCc1ccncc1	298525095	WNMCIHYBFHOJGM-UHFFFAOYSA-N	323.223	3.980	0	50	DHAA	
CCOc1cccc([C@H](C)NCc2cc(OC)cc(C)n2)c1	299646603	KSZHIJXBFBIKAS-AWEZNQCLSA-N	300.402	3.648	0	50	DHAA	
CN1CC[C@@H](CN[C@@H]2CCC[C@H](C3CC3)C2)[C@@H]1c1cccnc1	328627235	FXAXCCMFTIQSKQ-FFGOWVMKSA-N	313.489	3.633	0	50	DHAA	
Cc1nc(-c2ccc(NC(=O)N3CC[C@@H](F)C3)cc2)cs1	454351719	FOYXEGYOAVQKDP-GFCCVEGCSA-N	305.378	3.694	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)C[C@@H]2CCc3ccccc32)c1	666364927	QUQZVTRHZYTNIK-CJNGLKHVSA-N	323.392	3.933	0	50	DHAA	
CCCC(=O)Nc1ccc(OC[C@H]2CCSC2)c(C(C)=O)c1	1616041536	ZKJKVGYQFPFRIU-CYBMUJFWSA-N	321.442	3.760	0	50	DHAA	
CCc1ccccc1C(=O)N1CCC[C@]2(CCC[C@H]2OC)C1	1704313319	KVIWLMVWGZJLNG-IEBWSBKVSA-N	301.430	3.670	0	50	DHAA	
Cc1c(C(=O)N2CCC(F)(F)[C@H](C)C2)n[nH]c1-c1ccccc1	1775986390	MJKMUNLSUYRSHC-LLVKDONJSA-N	319.355	3.502	0	50	DHAA	
C[N@]1[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	1857524790	YELFGIPNSMJKET-MPGHIAIKSA-N	316.198	3.687	0	50	DHAA	
COc1nscc1[C@@H](C)Nc1cccc2c(OC)ccnc12	1875285598	SBIQYLFINSQDOP-SNVBAGLBSA-N	315.398	3.882	0	50	DHAA	
C=CC(=O)N(Cc1ccc(C(F)(F)F)o1)C[C@H]1CCCS1	1875382358	YVDCUNMNNPUVLM-LLVKDONJSA-N	319.348	3.709	0	50	DHAA	
COC[C@H](C)Oc1cccc(-c2ccc3[nH]c(C)cc(=O)c3c2)c1	2325824433	AVNFCBLMUYZKNJ-AWEZNQCLSA-N	323.392	3.917	0	50	DHAA	
O=C(Cc1ccc(F)cc1)Nc1nnc(C2CCCCC2)s1	380360	GVSPIWNHPLQDEX-UHFFFAOYSA-N	319.405	3.906	0	50	DHAA	
CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O	1001940	TUZPFCVDQXGLPP-UHFFFAOYSA-N	317.414	3.670	0	50	DHAA	
Cc1ccccc1OCCCn1c([C@@H](C)O)nc2ccccc21	1926781	GTDKWPLRLQCLDV-OAHLLOKOSA-N	310.397	3.867	0	50	DHAA	
CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2ccccc2Cl)c1	2762705	RKURFIKRQFSZCU-GFCCVEGCSA-N	317.772	3.949	0	50	DHAA	
CCN(CC)C(=S)SCC(=O)c1ccc(Cl)cc1	2988685	HGKZHYKIJOKQNI-UHFFFAOYSA-N	301.864	3.883	0	50	DHAA	
O=C(c1cc(-c2ccc(F)cc2)on1)N1CCc2ccccc2C1	3907634	SGCVEQHNHQOMFP-UHFFFAOYSA-N	322.339	3.679	0	50	DHAA	
CC(=O)c1cc(C(C)(C)c2ccc(O)cc2)cc(C(C)=O)c1O	4006132	ZFOOVMNPPZUZHH-UHFFFAOYSA-N	312.365	3.829	0	50	DHAA	
C[C@H]1CCC[C@@H](N2CCN(C(=O)c3cccc(Cl)c3)CC2)C1	4133700	RVWFFGFGNAMNDI-WMLDXEAASA-N	320.864	3.677	0	50	DHAA	
CC(=O)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1	4422330	SXTBAMUGGNWYDJ-UHFFFAOYSA-N	321.424	3.938	0	50	DHAA	
C[C@H](CCc1ccc(O)cc1)N1CCN(c2ccccc2)CC1	4981328	UXBLQMNWTGOQTR-QGZVFWFLSA-N	310.441	3.536	0	50	DHAA	
COc1cc2c(cc1OC)CN(C[C@H](C)c1ccccc1)CC2	4988031	KJZLJRUWEDNIIV-HNNXBMFYSA-N	311.425	3.866	0	50	DHAA	
CCCCC[C@H](O)CCc1n[nH]c(=S)n1-c1ccccc1	5694841	IEPRCHPDOUOCOF-AWEZNQCLSA-N	305.447	3.804	0	50	DHAA	
Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1	6506485	LRTPCNVRVFSJAE-UHFFFAOYSA-N	305.447	3.609	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2C1	18241187	ASDQMGPJYCIRJK-DVVUODLYSA-N	312.196	3.919	0	50	DHAA	
CCOC(CSc1ccc(Br)cc1)OCC	22006649	PJKXVSLKUBXRSV-UHFFFAOYSA-N	305.237	3.940	0	50	DHAA	
COc1ccccc1NC(=O)N1CCC[C@H]1c1c(C)noc1C	33270548	XANABBZPMYBMEB-AWEZNQCLSA-N	315.373	3.669	0	50	DHAA	
Cc1ccc(O)c(Nc2nc(NC3CC3)c3ccccc3n2)c1	41149634	CNCRFBKUWDOWMV-UHFFFAOYSA-N	306.369	3.962	0	50	DHAA	
CC(C)(Br)C(=O)N1CCC(Cc2ccccc2)CC1	41689996	KOOCFGBRUWRJEL-UHFFFAOYSA-N	324.262	3.641	0	50	DHAA	
CCC[C@@H](NC(=O)CCC(=O)NC1CCCC1)c1cccs1	55183374	XPTRSQONVMALBC-CQSZACIVSA-N	322.474	3.545	0	50	DHAA	
CSCCC(=O)N(C)Cc1csc(-c2cccs2)n1	72468384	DFSWKRVKYZXADO-UHFFFAOYSA-N	312.485	3.583	0	50	DHAA	
Cn1ccnc1[C@@H]1CCCN(Cc2cccc(Cl)c2F)C1	82171019	NHSQTHODLXYZDF-CYBMUJFWSA-N	307.800	3.592	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(c2cccc(C(F)(F)F)n2)C1	91780112	FHJKFZKZUKXJNS-LBPRGKRZSA-N	324.350	3.701	0	50	DHAA	
CO[C@@H](C)C(=O)Nc1cccc(NCc2ccc(F)c(C)c2)c1	114765500	IKMGWUCORYRWTH-ZDUSSCGKSA-N	316.376	3.720	0	50	DHAA	
C[C@H](N[C@@H]1CCCC[C@H]1O)c1cc(Br)ccc1F	170084551	LWMHWEMSCWUKSY-CUOATXAZSA-N	316.214	3.542	0	50	DHAA	
CC(C)(C)c1ccc2c(c1)CN(C(=O)Nc1cccnc1)CC2	180815721	MJPMFDMMMDREDU-UHFFFAOYSA-N	309.413	3.969	0	50	DHAA	
CC(C)C[C@H](C(=O)NCCc1c[nH]c2ccccc12)n1cccc1	263586500	VAYFVFGSIKNTPC-LJQANCHMSA-N	323.440	3.916	0	50	DHAA	biogenic
Cc1ccc([C@@H]2CCN(C(=O)c3cnc(C)s3)C2)c(C)c1	279366288	FFAHZKBNTNVVQP-CQSZACIVSA-N	300.427	3.698	0	50	DHAA	
Cc1ccn2c(CNC[C@H]3CCO[C@@H]3c3ccccc3)cnc2c1	328618357	DQYRRSWJLWWGGR-YLJYHZDGSA-N	321.424	3.510	0	50	DHAA	
O=C(c1ocnc1C1CC1)N1CCC[C@H]1/C=C/c1ccccc1	377559185	ABJNXZUNQNLBAC-KXKDPZRNSA-N	308.381	3.870	0	50	DHAA	
FC(F)(F)c1cc(Br)cnc1N1CCCCC1	379737949	CRGKABTZWSSZSA-UHFFFAOYSA-N	309.129	3.853	0	50	DHAA	
COc1ccc(Cl)c2c1CCC[C@@H]2NCc1cc(C)nn1C	903166945	VBSKASCBSYWNRC-HNNXBMFYSA-N	319.836	3.558	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@@H](C)c1cc(O)cc(F)c1)CCO2	926192201	HAOGWGNBRJHUMT-GTNSWQLSSA-N	317.360	3.714	0	50	DHAA	
COc1ccc(-c2cccc(C(=O)N[C@H]3C[C@H]4CC[C@@H]3C4)c2)cn1	1565506946	SLNTVGIWVRWQBE-JOQOYGCGSA-N	322.408	3.676	0	50	DHAA	
CN1CC[C@H](n2ccnc2-c2cnc(-c3ccccc3)s2)C1	1857734056	BXPYIJVQSMJVNU-AWEZNQCLSA-N	310.426	3.550	0	50	DHAA	
C[C@@H](C(=O)N1CCc2ccncc21)c1ccc(F)c(Cl)c1	2325769933	VJUIPAVTSQCXAR-SNVBAGLBSA-N	304.752	3.567	0	50	DHAA	
Clc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1	68115	QJXQCUKQAXZZPY-UHFFFAOYSA-N	300.701	3.786	0	50	DHAA	
O=C(C[C@H](C(=O)c1ccccc1)n1cccn1)c1ccccc1	105128	BRPOZKPOWBNTPW-QGZVFWFLSA-N	304.349	3.580	0	50	DHAA	
CCN(CC)CC(=O)Nc1ccc2c(c1)Nc1ccccc1CC2	275611	YUYXDFOIKZFNGJ-UHFFFAOYSA-N	323.440	3.809	0	50	DHAA	
COC(=O)c1cccc(COc2ccccc2Br)c1	373746	KOQYVQHGLIZAKF-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
O=c1c2cc(Cl)ccc2ncn1Cc1ccccc1Cl	388863	YGBOQHWOXOTJLO-UHFFFAOYSA-N	305.164	3.752	0	50	DHAA	
CC(C)c1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1	433550	OBGNTZVLZGRPPI-CQSZACIVSA-N	303.427	3.850	0	50	DHAA	
CCC(=O)c1cn(CC(=O)NCc2ccccc2)c2ccccc12	560733	KYLMWOXLFUSXTA-UHFFFAOYSA-N	320.392	3.550	0	50	DHAA	
CCn1c(SCC(=O)N2CCCCCC2)nc2ccccc21	4939586	PWZNOCARJCKKCG-UHFFFAOYSA-N	317.458	3.551	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1)NCCc1c[nH]c2ccccc12	6701655	LYOBVFRPNIQNFX-UHFFFAOYSA-N	312.800	3.723	0	50	DHAA	
CCc1nnc2c3ccccc3nc(Nc3ccccc3OC)n12	8594619	WAWUEBBABVEGTO-UHFFFAOYSA-N	319.368	3.592	0	50	DHAA	
CC1(C(=O)N2CCC[C@H](CCc3ccc(F)c(F)c3)C2)CC1	11842973	LKRJAERJKRMRGN-CQSZACIVSA-N	307.384	3.936	0	50	DHAA	
O=C(C1CCC1)N1CCC[C@H](CCc2ccc(F)cc2F)C1	12585884	XDGAEOHNJAGKKS-CYBMUJFWSA-N	307.384	3.936	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)c3ccoc3)C2)c1	12705905	HEVJUPKRLIUSBR-INIZCTEOSA-N	313.397	3.773	0	50	DHAA	
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O	13452167	HVXBOLULGPECHP-WAYWQWQTSA-N	316.353	3.597	0	50	DHAA	biogenic,in-vivo
Cc1cc(Cl)ccc1NS(=O)(=O)Cc1ccc(F)cc1	16578842	OKIGDVQXHGFGRB-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
Cc1cccc(O[C@H](C)C(=O)Nc2ccc(Cl)cn2)c1C	16602970	PDAJSYMZBQMLQR-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1	16605418	AHQROKBKNOOVAW-CYBMUJFWSA-N	308.740	3.670	0	50	DHAA	
CCNc1nc(Nc2ccc(NC(C)=O)cc2)nc2ccccc12	41147380	WDWOTSNCCOYPDF-UHFFFAOYSA-N	321.384	3.764	0	50	DHAA	
O=C(CCNCc1ccc(Cl)c(Cl)c1)Nc1cccnc1	65527606	ZCXZWOVSMLSKTO-UHFFFAOYSA-N	324.211	3.507	0	50	DHAA	
COc1ccc(C(C)C)cc1CN1CCC[C@H](N(C)C)CC1	72168618	CODKUZXTCOSLIY-SFHVURJKSA-N	304.478	3.735	0	50	DHAA	
COc1ccc(OC)c([C@@H]2CCN(Cc3ccsc3)C2)c1	77454348	SXXAEFBLCWJBHI-CQSZACIVSA-N	303.427	3.755	0	50	DHAA	
C[C@@H](c1ccncn1)N(C)C(=O)CCCc1ccc(Cl)cc1	77486171	DUYJLGUCSXJMJO-ZDUSSCGKSA-N	317.820	3.672	0	50	DHAA	
C=Cc1cccc(CN2CC[C@]3(CCCN(CC4CC4)C3=O)C2)c1	91444648	VSVCPSLPHVENDF-OAQYLSRUSA-N	324.468	3.554	0	50	DHAA	
COc1ccc(-c2cccc(C(F)(F)F)n2)c(OC)c1OC	96163589	VXFMYXWBEWNCOQ-UHFFFAOYSA-N	313.275	3.793	0	50	DHAA	
CN(C(=O)c1ccc2ccc(Cl)cc2n1)c1ncccc1F	131258894	UTILBEATVHQYOJ-UHFFFAOYSA-N	315.735	3.699	0	50	DHAA	
CC(C)N1CCC(NC(=O)NCC2CCCCCCC2)CC1	170645817	UAGBIIBRLNQUKP-UHFFFAOYSA-N	309.498	3.519	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1Cc1ccc(-n2ccnc2)cc1	215100657	BOANAYBNRUKTEH-GOSISDBHSA-N	322.412	3.814	0	50	DHAA	
CC[C@@H]1CCCN(C[C@@H]2CO[C@@H](c3ccc(Cl)cc3)O2)C1	222028344	FDFYOMATIOQVAJ-KBRIMQKVSA-N	309.837	3.876	0	50	DHAA	
Cc1noc(-c2ccccc2)c1NC(=O)[C@@H]1C[C@H]1c1cccnc1	252508875	XWMIJSUSYADZEH-JKSUJKDBSA-N	319.364	3.787	0	50	DHAA	
C[C@@H]1C2=C([C@H]3C=C[C@H]2C3)[C@H](C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	253591048	NLYVLLZNYMZTKX-ITCYSHIQSA-N	319.404	3.581	0	50	DHAA	
CC(=O)N[C@@H](c1nc(-c2c[nH]c3ccccc23)no1)C1CCCC1	289104709	OWVDAMOAMBVHOC-MRXNPFEDSA-N	324.384	3.585	0	50	DHAA	
CCn1ccc2cc(C(=O)N(C)CCC[C@H]3CCCO3)ccc21	299797925	PVCOULFHORBOLB-KRWDZBQOSA-N	314.429	3.692	0	50	DHAA	
Cc1ocnc1-c1noc([C@H]2CC(C)(C)Oc3ccccc32)n1	333739054	XHOGPVOETLEOLF-LBPRGKRZSA-N	311.341	3.726	0	50	DHAA	
O=C(c1ccc(Cl)o1)N1CCCN(CC2CCCCC2)CC1	617251811	UJKUZHOMMFXXEN-UHFFFAOYSA-N	324.852	3.661	0	50	DHAA	
Cc1[nH]ccc1C(=O)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1	811547580	NYXJAWUIOSGQNS-RBUKOAKNSA-N	320.392	3.528	0	50	DHAA	
CC(C)C[C@@H](c1nc(-c2ccccc2F)no1)n1ccnc1	874435417	RYALHJGADPXIMW-AWEZNQCLSA-N	300.337	3.708	0	50	DHAA	
Cc1c(N[C@H](C)c2ccc(F)c(O)c2)cnn1C1CCOCC1	1875284633	CLSDIWVHRQUCSB-LLVKDONJSA-N	319.380	3.561	0	50	DHAA	
Cc1nc(C)n([C@@H](Oc2ccc(Cl)cc2)[C@@H](O)C(C)(C)C)n1	2049513540	XHGUARQXPWCCJY-CABCVRRESA-N	323.824	3.533	0	50	DHAA	
CCc1cccc(C)c1-c1ccc(Cn2cc(CO)cn2)cc1	2325843310	AYSZBNURBXHJHM-UHFFFAOYSA-N	306.409	3.962	0	50	DHAA	
CC[C@@H](C(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1	73840	CMFOIWQBYMKZKY-GFCCVEGCSA-N	303.431	3.968	0	50	DHAA	
COc1ccccc1CNC(=O)c1ccc(Cl)cc1Cl	299947	VHWRSBFHVFCAMN-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2cc(F)ccc2F)cc1	398331	MRVZPTWJHBLCOW-UHFFFAOYSA-N	320.295	3.786	0	50	DHAA	
COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)cc1OC	444873	OAJCLFIHNMTIEH-UHFFFAOYSA-N	312.321	3.695	0	50	DHAA	biogenic
Cc1cc(NC(=O)C(C)C)ccc1NC(=O)c1cccs1	449434	YLLLJIAHTRKMOI-UHFFFAOYSA-N	302.399	3.903	0	50	DHAA	
Cc1cccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c1C	457152	GZELYOQWWBIBOT-VAWYXSNFSA-N	320.436	3.665	0	50	DHAA	
CC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1	469791	BCTGPMSUDBJAPD-UHFFFAOYSA-N	322.368	3.728	0	50	DHAA	
CC(=O)Nc1cccc(-c2csc(Nc3cccnc3)n2)c1	613487	DJUWHKMTVSQDNI-UHFFFAOYSA-N	310.382	3.907	0	50	DHAA	
COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C)cc3N2)c1	2782693	MJUKBGMCQJNCNH-STQMWFEESA-N	311.307	3.860	0	50	DHAA	
Cc1ccc(OS(=O)(=O)c2ccc(C)c(C)c2C)c(C)c1	2835748	GDOVXIYWRLYERK-UHFFFAOYSA-N	304.411	3.996	0	50	DHAA	
CCCOC(=O)c1c(NC(=O)C(C)C)sc2c1CCCC2	2922581	MDUTURHBIMDPGH-UHFFFAOYSA-N	309.431	3.788	0	50	DHAA	
CCCSc1nnc(NC(=O)Nc2cccc(OC)c2)s1	5102044	GLWYJQZCTHQVRG-UHFFFAOYSA-N	324.431	3.693	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2cccc(Cl)c2)cc1OC	6699165	PQKFPWBMYPOFBV-NSHDSACASA-N	319.788	3.848	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(C(=O)c3cccnc3)C2)c1	11934776	CQTXYGYNZODAGW-QGZVFWFLSA-N	324.424	3.575	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)CSc2ccccc2)c1	12383771	KOXXNTLPTAFOFC-ZDUSSCGKSA-N	301.411	3.665	0	50	DHAA	
COCCN(Cc1cn(C)nc1-c1cccc(Cl)c1)C(C)C	12586950	GROZYMPXCFZXAX-UHFFFAOYSA-N	321.852	3.597	0	50	DHAA	
C[C@H](c1ccncc1)N(C)C(=O)CCCOCc1ccccc1	50355359	DBTSPIVMAQMULN-MRXNPFEDSA-N	312.413	3.598	0	50	DHAA	
COc1ccc(CN(Cc2ccsc2)Cc2ccco2)cn1	55108012	DEUWPVMHLGROMM-UHFFFAOYSA-N	314.410	3.947	0	50	DHAA	
COc1cccc(N2CCN(Cc3ccc(Cl)cc3)CC2)c1	55291845	QUMWHIDEOKVKDZ-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
CSCc1ccc(C(=O)N(C)[C@@H](C)Cc2cc(C)ccn2)o1	65405224	DALKAZCLTMKULM-ZDUSSCGKSA-N	318.442	3.549	0	50	DHAA	
Cc1noc(C)c1CN1CCCC[C@H]1CCc1ccc(O)cc1	72144417	QCJIDZPRVXEAGG-KRWDZBQOSA-N	314.429	3.984	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccnc(Cl)c2)C1	113281103	QPZCZRRXDONFPB-LBPRGKRZSA-N	312.797	3.513	0	50	DHAA	
COC[C@@H](C)c1nc(-c2ccc(OC)c(OC)c2)c(C)s1	129526216	XBVNVKNYYMZQLC-SNVBAGLBSA-N	307.415	3.886	0	50	DHAA	
COc1ccncc1NC(=O)C(C)(C)c1cccc(Cl)c1	134654280	SJPJQWAZALPNCH-UHFFFAOYSA-N	304.777	3.660	0	50	DHAA	
O=C(COCc1ccccc1)Nc1cccc(-n2cccc2)c1	170593994	ZNHKIBRHFNRRTD-UHFFFAOYSA-N	306.365	3.633	0	50	DHAA	
CC1(C)CCC[C@@H](C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1	179253289	MRICURPVGGERJV-CQSZACIVSA-N	314.429	3.734	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)Cc1nc(CCc2ccccc2)no1	193723663	LKRMHNSCGHCQDE-LBPRGKRZSA-N	310.401	3.541	0	50	DHAA	
CO[C@H](C)c1cccc(NC(=O)c2coc(C3CCC3)n2)c1	194262959	MUEFJVDTTMSNTP-LLVKDONJSA-N	300.358	3.902	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)c2ccccc2N2CCCC2)cs1	216005991	JIKHKMPBLVBTNO-LBPRGKRZSA-N	315.442	3.543	0	50	DHAA	
c1ccc(-n2cc(CN3CCC[C@@H]3c3nccs3)cn2)cc1	216315638	HGJPOKNAEKOCHU-MRXNPFEDSA-N	310.426	3.666	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)nn1C	242273725	YFKYDXCBLVQIDV-GOEBONIOSA-N	303.450	3.728	0	50	DHAA	
C[C@@H]1C[C@@H]1[C@@H](NCc1ccc([S@](C)=O)cc1)c1ccccc1	252477531	QBFAPZJYBWVMFE-ARESOWRYSA-N	313.466	3.911	0	50	DHAA	
O=C(c1ccc(-c2cccs2)o1)N1CC[C@@H](O)CC12CCC2	422026703	UMSBCJXQWXZNEO-GFCCVEGCSA-N	317.410	3.528	0	50	DHAA	
CCn1cc(Cl)cc1C(=O)N1CC=C(c2ccccc2)C1	1295536956	SJXGDZYARDSCBT-UHFFFAOYSA-N	300.789	3.701	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)c1ccc(C(C)=O)s1	1529104022	KCXIAYVXOMZDQT-UHFFFAOYSA-N	305.403	3.508	0	50	DHAA	
Cc1ccccc1[C@@H](C)C(=O)NCC(C)(C)C1(O)CCCC1	1615610466	HDOKXPLQMXPTHT-OAHLLOKOSA-N	303.446	3.546	0	50	DHAA	
Fc1ccc2nc(Nc3cccc(Cn4cccn4)c3)oc2c1	1650620054	JEFGOFDIUABHOM-UHFFFAOYSA-N	308.316	3.955	0	50	DHAA	
O[C@H]1C[C@@H]2CN(Cc3cccc4c3sc3ccccc34)C[C@H]12	1772712838	RKODIULVOAPRDB-COXVUDFISA-N	309.434	3.867	0	50	DHAA	
Cc1cc(C(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)cnc1O	1875321379	GWJPQXJFQZFUJT-AWEZNQCLSA-N	310.397	3.537	0	50	DHAA	
CC(C)(C)NCCc1cn(C[C@@H]2CCCCC23CCC3)nn1	2325777324	WFJZOOKDCHHAID-HNNXBMFYSA-N	304.482	3.569	0	50	DHAA	
CC1CCC([C@](C)(O)CNCc2ccc3c(c2)CCC3)CC1	2325842208	RKXKNMFFEVMJMR-RGKRWLCDSA-N	301.474	3.842	0	50	DHAA	
CC[C@@H](C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1	74049	HUCOEHWAMOBMNX-SECBINFHSA-N	315.320	3.689	0	50	DHAA	
CC(C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1	860019	BRFSDCKNFZPNGD-HUUCEWRRSA-N	321.804	3.813	0	50	DHAA	
COc1ccc(C(=O)CCNc2ccc(F)cc2F)cc1OC	2544964	AYXNMLDPRNTDCB-UHFFFAOYSA-N	321.323	3.667	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1	4840367	OGVXOKUTICPLPN-UHFFFAOYSA-N	307.353	3.523	0	50	DHAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1	5948049	UUULSUUNXGCFDC-QZTJIDSGSA-N	321.376	3.959	0	50	DHAA	
CC(C)c1ccccc1OCC(=O)Nc1ccc2[nH]ncc2c1	6700534	FEYNSPULFDGQRN-UHFFFAOYSA-N	309.369	3.704	0	50	DHAA	
Cc1ccc(-c2noc([C@H](C)NC(=O)c3ccccc3C)n2)cc1	6728391	QIWLGOFNVLSZAL-AWEZNQCLSA-N	321.380	3.844	0	50	DHAA	
Cc1ccc(N[C@@H]2CCCN(C(=O)CC(F)(F)F)C2)cc1C	12304531	WXZJMNWLHZXMKP-CQSZACIVSA-N	314.351	3.659	0	50	DHAA	
CC(C)c1ccccc1OC(C)(C)C(=O)NCc1ccccn1	12383100	SRULHYWJKPQSGU-UHFFFAOYSA-N	312.413	3.679	0	50	DHAA	
CCCc1oc(-c2ccccc2)cc1C(=O)NC[C@@H]1CCCO1	16625348	SCDUIKOCNOZENR-HNNXBMFYSA-N	313.397	3.808	0	50	DHAA	
Cc1cc(S(=O)(=O)Nc2cccc(F)c2)c(C)cc1Cl	17052608	BFWNVZLPULZMAD-UHFFFAOYSA-N	313.781	3.897	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(Cl)cc3C)C(=O)[C@@H]2C1	17778145	DCDKOXKFGLOBNY-ZIAGYGMSSA-N	303.789	3.884	0	50	DHAA	
Clc1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1	19809279	DFEKGEVTPASXGK-INIZCTEOSA-N	304.865	3.814	0	50	DHAA	
COC(=O)c1ccc(NC(=O)Nc2ccccc2SC)cc1	20220877	KKHXSINTDQSAKI-UHFFFAOYSA-N	316.382	3.839	0	50	DHAA	
COC(=O)[C@@H](c1ccccc1Cl)N1CCc2ccsc2C1	35643584	ZEIGZKQSYIWMTR-OAHLLOKOSA-N	321.829	3.674	0	50	DHAA	in-vitro
CCCCN(C/C=C/c1ccccc1)C(=O)c1cnc(C)cn1	55100294	XZFUIJZHHROFFN-DHZHZOJOSA-N	309.413	3.741	0	50	DHAA	
COc1ccccc1N1CCN(Cc2ccc(Cl)cc2)CC1	55542935	RRBYYPULVYAZJX-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
CC(C)Cc1ncc2c(n1)CN(C(=O)c1coc3ccccc13)C2	67772216	ORMRAISRRFYKOX-UHFFFAOYSA-N	321.380	3.577	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CC[C@H]1c1cccs1	77408254	OGFUBMPNOQBXCL-AWEZNQCLSA-N	310.378	3.990	0	50	DHAA	
Cc1c(Cl)cc(C(=O)N2CC(c3cccnc3)C2)cc1Cl	95381983	HABFCWKPMIDDFK-UHFFFAOYSA-N	321.207	3.936	0	50	DHAA	
CC(C)(C)CCS(=O)(=O)N1CCC[C@H]1C1CCCCC1	170626481	YTUCAAWUNOHWNH-HNNXBMFYSA-N	301.496	3.797	0	50	DHAA	
C[C@@H](CC(=O)N1CCc2sccc2C1)c1cccc(F)c1	172222412	DTDDMXDTGZGYPP-LBPRGKRZSA-N	303.402	3.966	0	50	DHAA	
Cc1nnsc1C(=O)N[C@@H](C)c1cc2cc(Cl)ccc2o1	225558195	DEPYVBHARYDBBJ-ZETCQYMHSA-N	321.789	3.737	0	50	DHAA	
CCCc1nc(C)c(C(=O)N2CCC[C@@H]2c2csc(C)n2)o1	294527691	LVZDXAVVNLREKS-CYBMUJFWSA-N	319.430	3.678	0	50	DHAA	
CCN(C(=O)c1ccc(-c2sccc2C)cc1)[C@H](C)CCO	426388052	VHEHMTJXEDLQCD-CQSZACIVSA-N	317.454	3.957	0	50	DHAA	
CCn1nncc1CNc1ccc(Cl)c(C(F)(F)F)c1	453054365	BPJHBHYSGVWAQX-UHFFFAOYSA-N	304.703	3.582	0	50	DHAA	
CC[C@@](C)(NC(=O)c1[nH]ccc1C1CC1)c1nc(C)cs1	457583420	ABNSUPWZYGXAAX-MRXNPFEDSA-N	303.431	3.712	0	50	DHAA	
CC(C)(C(=O)O)[C@H]1CCCN(C(=O)c2cccc(C3CC3)c2)C1	656239263	WXCQPSNHUIENKJ-INIZCTEOSA-N	315.413	3.527	0	50	DHAA	
COc1ccc(-n2cccn2)c(CN[C@H](C)C2=CCCCC2)c1	952986861	IVLOLFULSZTPGN-OAHLLOKOSA-N	311.429	3.859	0	50	DHAA	
Cc1nc([C@H](C)N(C)C(=O)c2cc(Cl)cn2C)c(C)s1	952988975	RBALWJZOWAZBOF-QMMMGPOBSA-N	311.838	3.585	0	50	DHAA	
CCc1nn(C)c(NC(=O)CCCc2c[nH]c3ccccc23)c1C	1529181831	WZLFFQKGLRZSTP-UHFFFAOYSA-N	324.428	3.734	0	50	DHAA	
CC[C@@H](C)C[C@@H](C)C(=O)N[C@H]1C[C@H](c2cccc(C(=O)O)c2)C1	2325880148	WVZXNQCOZYITSE-BQGCOEIASA-N	317.429	3.819	0	50	DHAA	
O=C(Nc1ccc2snnc2c1)N1CC[C@@H](c2ccccc2)C1	254530	KQVUDAXPLHBDKQ-CYBMUJFWSA-N	324.409	3.713	0	50	DHAA	
C[C@@H](NC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2	1186420	QEDFBWSVDYGXBJ-LLVKDONJSA-N	317.772	3.602	0	50	DHAA	
CCn1c(S)nnc1[C@H](C)Oc1ccc(F)cc1Cl	2536755	RBFUTAJJWLUOLV-ZETCQYMHSA-N	301.774	3.519	0	50	DHAA	
CC(C)c1ccc(OC[C@@H](O)CN[C@H](C)c2ccccc2)cc1	2692866	MXEAGZWZLNDZPO-APWZRJJASA-N	313.441	3.901	0	50	DHAA	
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)COc1ccccc1	5043983	FJOWOYGTXWJRRB-UHFFFAOYSA-N	313.441	3.740	0	50	DHAA	
Nc1nc(SCCSc2cc(Cl)ccc2Cl)n[nH]1	8512739	NZYYXYXLTULMTI-UHFFFAOYSA-N	321.258	3.578	0	50	DHAA	
O=C(Nc1ccc(C(=O)Nc2cccnc2)cc1)c1ccccc1	10343561	JTICFOQSOJNMEA-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
O=C(c1cccc(F)c1)N1CCC[C@H](Nc2ccc(F)cc2)C1	12704270	BWVBSTCCRZZMKX-KRWDZBQOSA-N	316.351	3.682	0	50	DHAA	
COc1ccc(CCN(C)Cc2ccc(F)cc2F)cc1OC	19607233	TWJCDJXLJCCMEU-UHFFFAOYSA-N	321.367	3.657	0	50	DHAA	
Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1	19781895	FRTXAMTYYKQZJW-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1cc(F)ccc1F)CC2	23280793	GBQCFYQGSHVVSY-UHFFFAOYSA-N	319.351	3.540	0	50	DHAA	
Cc1cc(C)cc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1	32913005	CETCOIXUUZTGDH-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
CC[C@H](C)N(Cc1ccncc1)C(=O)c1cc(C(C)C)on1	55211288	YLIVGOXMYGNWPZ-ZDUSSCGKSA-N	301.390	3.634	0	50	DHAA	
CC(C)n1ccnc1CN1CCC[C@H](C(=O)c2cccs2)C1	67821646	SAHSWAOEVNOPER-AWEZNQCLSA-N	317.458	3.620	0	50	DHAA	
C[C@@H](CCc1c[nH]c2ccccc12)NCc1cn2ccccc2n1	67884505	UOCURWNOQYWBKS-HNNXBMFYSA-N	318.424	3.927	0	50	DHAA	
COc1cccc(OC2CN(Cc3ccc(F)cc3Cl)C2)c1	72156212	UOLNEGIBAGFIIZ-UHFFFAOYSA-N	321.779	3.751	0	50	DHAA	
CCOC(=O)c1ccc2nc(-c3csc(C4CC4)n3)[nH]c2c1	154676817	MBQZSQZWBHHPIX-UHFFFAOYSA-N	313.382	3.741	0	50	DHAA	
O[C@H](CNc1ncnc2sccc12)c1ccc(Cl)c(F)c1	170057306	QGSGHQFVMFTHEL-GFCCVEGCSA-N	323.780	3.629	0	50	DHAA	
Cc1cc(-c2nnc(-c3cncn3-c3ccccc3)o2)c(C)o1	170127528	HGHSUMSBRMTMSY-UHFFFAOYSA-N	306.325	3.799	0	50	DHAA	
C[C@@H]1CN(C(=O)c2cc(C3CC3)on2)CC[C@@H]1c1ccccc1	174228616	SWDYLLPMKBKWQF-CJNGLKHVSA-N	310.397	3.818	0	50	DHAA	
CC(C)OCc1cccc(NC(=O)N2CCS[C@H](C)CC2)c1	192240709	MRIDTHKCOBHMFS-CQSZACIVSA-N	322.474	3.971	0	50	DHAA	
Cc1cnccc1N1CCC(OCc2ccc(F)cc2)CC1	192737517	FOEJIDQOEPGVEE-UHFFFAOYSA-N	300.377	3.715	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@H](C2CCCCC2)C[C@@H]1C(=O)O	218791057	XOCVEISWHFZNQV-ZIAGYGMSSA-N	311.422	3.667	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)N[C@@H](C)[C@H]3CCCO3)cc2C1	239212590	SZSDGYOOFLKRNZ-OUCADQQQSA-N	307.459	3.560	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cc1	239347319	MSFKJQSFWWCTGC-OHYFQZGNSA-N	313.397	3.662	0	50	DHAA	
Cc1nc(CN2CCC[C@H](OCc3ccccc3F)C2)oc1C	239869345	CYMOYEHPIRUJMK-INIZCTEOSA-N	318.392	3.612	0	50	DHAA	
CCOC1(C(=O)Nc2ccc(Cl)c(NC(C)=O)c2)CCCC1	241383368	MUSZOPHCWKQIMP-UHFFFAOYSA-N	324.808	3.586	0	50	DHAA	
CC(C)=CCC[C@H](C)NC[C@@H]1CCN(C)[C@H]1c1cccnc1	328622377	BGCGGGJHKWUTQB-WDSOQIARSA-N	301.478	3.799	0	50	DHAA	
CCN(Cc1cccc(-n2cccn2)c1)[C@H]1CCOC(C)(C)C1	351926951	QALPDIOILVXJHY-SFHVURJKSA-N	313.445	3.652	0	50	DHAA	
Cc1nc(=N[C@H](C)c2ccc(C(F)(F)F)nc2Cl)s[nH]1	408518477	JWTVOUYDFAZDEJ-RXMQYKEDSA-N	322.743	3.509	0	50	DHAA	
CC(=O)N1CCC[C@@H](c2nc(-c3cccc(F)c3)c(C)s2)C1	416399324	DEVSSEDFNZXEGA-CQSZACIVSA-N	318.417	3.984	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	426381413	HMGLBPBTBHNTGO-SDSIWUNFSA-N	304.821	3.528	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ncccc1C(=O)CCC(F)(F)F	725346671	VWZRYJXEPWTRJR-UHFFFAOYSA-N	318.295	3.954	0	50	DHAA	
O[C@H](c1cccs1)C1CCN(C2Cc3ccccc3C2)CC1	952870099	RTSDBYVJQPQMQC-IBGZPJMESA-N	313.466	3.661	0	50	DHAA	
Cc1ccc(N2CCC(NCCCOC3CCCC3)CC2)cc1	1506413805	LJOASPODGPQDJG-UHFFFAOYSA-N	316.489	3.903	0	50	DHAA	
CC(C)(O)CCn1ccnc1-c1ccc2cc(Cl)ccc2n1	1857705704	ROUYPCYRUABKRI-UHFFFAOYSA-N	315.804	3.913	0	50	DHAA	
CC(C)CC[C@@H](C)N1CCC[C@@H](n2c(O)nc3cccnc32)C1	2325854011	KUYTWPZELIENHA-HUUCEWRRSA-N	316.449	3.599	0	50	DHAA	
Cc1cc(=O)oc2cc(OC(=O)/C=C/c3ccccc3)ccc12	146170	PZKUGQUBGDJUPT-JXMROGBWSA-N	306.317	3.720	0	50	DHAA	biogenic
S=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1	205199	ZPRMPQDHRORGRM-UHFFFAOYSA-N	318.471	3.868	0	50	DHAA	
CCc1c(O)nc(S[C@@H](C)CC)n(C2CCCCC2)c1=O	271640	FTPNSDWBKKKEMJ-NSHDSACASA-N	310.463	3.907	0	50	DHAA	
CSc1nnc2c(n1)O[C@@H](c1ccccc1)Nc1ccccc1-2	436332	IIFUEPHMJGNWLW-HNNXBMFYSA-N	322.393	3.764	0	50	DHAA	
CCn1c(SCc2ccc(OC)cc2)nnc1-c1ccco1	531773	YDVYZFFQIARRCX-UHFFFAOYSA-N	315.398	3.859	0	50	DHAA	
Cc1cccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1	2096176	MYHFRQGGHKYKJB-UHFFFAOYSA-N	301.214	3.943	0	50	DHAA	
CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(C)=O)ccc12	2208668	SDLPWPGZLRZVJR-CYBMUJFWSA-N	302.370	3.800	0	50	DHAA	
COc1ccccc1CNC(=O)c1c(-c2ccccc2)noc1C	2928654	NLHAYOHFHMPZOC-UHFFFAOYSA-N	322.364	3.589	0	50	DHAA	
O=C(Nc1ccccc1)Nc1cccc(OC[C@@H]2CCCO2)c1	10296717	NAWOENWFVFBKGS-KRWDZBQOSA-N	312.369	3.888	0	50	DHAA	
OC[C@@]1(Cc2ccc(F)cc2F)CCCN(C2CCCCC2)C1	12429739	HWKMDFBFKIRHIC-LJQANCHMSA-N	323.427	3.915	0	50	DHAA	
CCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccco1	19793093	LTMIOZMIGZSJNO-UHFFFAOYSA-N	314.316	3.756	0	50	DHAA	
CCC[C@@H](NC(=O)c1cccc(-n2cnnc2)c1)c1ccccc1	19938930	SXXIATXUDYBWNC-GOSISDBHSA-N	320.396	3.539	0	50	DHAA	
C[C@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@@H](C)N1	22920326	GUDVQJXODNJRIJ-CALCHBBNSA-N	321.468	3.867	0	50	DHAA	biogenic,investigational
CCCn1cc(-c2cc(C(=O)N(C)C)c3ccc(C)cc3n2)cn1	23399530	PEUBDEIMZVUSPO-UHFFFAOYSA-N	322.412	3.519	0	50	DHAA	
CCCC(=O)N1CCC(C(=O)Nc2ccccc2C(C)C)CC1	40456034	QYHRVJPSOVPVRC-UHFFFAOYSA-N	316.445	3.787	0	50	DHAA	
Fc1ccc(OCCN2CCC(Oc3ccccc3)CC2)cc1	64794014	GWZXNEGOWSQTSR-UHFFFAOYSA-N	315.388	3.748	0	50	DHAA	
CSC(C)(C)C[C@@H](C)NC1CCN(Cc2cccnc2)CC1	67847724	ZFGFDMNMPCCKSD-OAHLLOKOSA-N	321.534	3.556	0	50	DHAA	
C[C@@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(Cl)cc1	83476825	XMMXWWMMXMEOHN-LLVKDONJSA-N	303.793	3.610	0	50	DHAA	
Cc1cc(C)cc(NC(=O)NCc2snnc2C(C)C)c1	97212978	RUNHKANJIRANTL-UHFFFAOYSA-N	304.419	3.600	0	50	DHAA	
N[C@@H](c1ccccc1)C1CCN(C(=O)OCc2ccccc2)CC1	113858674	PXEHHIASXKUAMW-IBGZPJMESA-N	324.424	3.735	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccc(Br)nc1)c1ccccc1	134217475	XMGXSYNAQVGMNO-CYBMUJFWSA-N	319.202	3.976	0	50	DHAA	
FC1(F)CN(c2ccc(C(F)(F)F)c(Br)c2)C1	169725650	BZQMMPSCSXEMBL-UHFFFAOYSA-N	316.067	3.923	0	50	DHAA	
C[C@@H](NCc1nc2ccccc2s1)c1ccc2c(c1)OCO2	192932617	WGERFLSROVIGKG-LLVKDONJSA-N	312.394	3.876	0	50	DHAA	
O=C(NCc1ccoc1)N1CCC(c2c[nH]c3ccccc23)CC1	193297584	GKBBWEMJHFFLAB-UHFFFAOYSA-N	323.396	3.850	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)Nc1nnc(C2CC2)s1	229806597	QEVAXGFWJIEUGD-RTXFEEFZSA-N	322.478	3.998	0	50	DHAA	
C[C@H](Cn1nnnc1C(C)(C)C)c1ccc(C(F)(F)F)cc1	253424381	FFORKKWITDVQAU-SNVBAGLBSA-N	312.339	3.793	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H](C)CCC=C(C)C	275683274	WMQJYFJUUJACOK-IKGGRYGDSA-N	305.466	3.848	0	50	DHAA	
CCOc1cc(F)ccc1N[C@@H]1CCO[C@@H](C(F)(F)F)C1	287755814	QNPWNAJDPBGIGU-ZWNOBZJWSA-N	307.287	3.746	0	50	DHAA	
Brc1cc(CN2CC=C(c3ccccc3)CC2)on1	328594696	UZFWTGPKBRPGQL-UHFFFAOYSA-N	319.202	3.726	0	50	DHAA	
C[C@H]1c2cc(Cl)c(Cl)cc2CCN1C(=O)c1ccnnc1	339721177	PDSPWFUIXQQREC-VIFPVBQESA-N	322.195	3.543	0	50	DHAA	
CCCc1c(NC(=O)c2cc(C)no2)cnn1-c1cccc(C)c1	347495282	MNPSEASGFSIBPS-UHFFFAOYSA-N	324.384	3.682	0	50	DHAA	
Cc1ccc(-c2nc(CCNC(=O)c3ccccc3)co2)cc1	363377247	YOHAUSUHMBGSIB-UHFFFAOYSA-N	306.365	3.623	0	50	DHAA	
O[C@@H]1C[C@H](c2ccccc2)N(Cc2cccc3cccnc23)C1	411920388	CELAEBXJLGSYET-RTBURBONSA-N	304.393	3.543	0	50	DHAA	
O=C(C[C@H]1CCCN1CCOc1ccccc1)c1cccs1	431006159	QFGFMLLEWUAXAD-OAHLLOKOSA-N	315.438	3.864	0	50	DHAA	
CC1(C)CC(NCCCc2nc(-c3ccncc3)cs2)C1	433295630	FGULDMHTPVCFOH-UHFFFAOYSA-N	301.459	3.916	0	50	DHAA	
O=C(N[C@H](c1cccc(Cl)c1)C1CCCC1)c1cnc[nH]1	434420143	DGXPNYXKWITPMC-HNNXBMFYSA-N	303.793	3.724	0	50	DHAA	
OCCCCN[C@@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1	494490550	YKHQPTMUJFLQQH-SWLSCSKDSA-N	302.245	3.992	0	50	DHAA	
Cc1noc(C)c1[C@H](C)CNC(=O)c1ccccc1-n1cccc1	935043737	SGHQWWVHLMHLEG-CYBMUJFWSA-N	323.396	3.616	0	50	DHAA	
COc1cc(C(=O)Nc2c(C)cnn2C2CCCC2)ccc1F	1529091030	MXLKVTDMNQWATK-UHFFFAOYSA-N	317.364	3.707	0	50	DHAA	
Cc1nc(C(C)C)oc1C(=O)N1CCC[C@H]1c1nccs1	1775988423	CGWSPINLVYHXEY-NSHDSACASA-N	305.403	3.540	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@H](F)C3CCC3)[C@H]2C)cc1F	1875298406	ZRWZNVUFWHYGCA-FABXCBLPSA-N	323.383	3.677	0	50	DHAA	
Cn1ccc2ccc(N=c3[nH]ccn4nc(C5CCC5)cc34)cc21	1875334783	DZBUXSFYMNBROP-UHFFFAOYSA-N	317.396	3.654	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)c1	48851	GUZKZSJIGLZHCM-FZKQIMNGSA-N	303.402	3.769	0	50	DHAA	
O=C(O)c1cc(-c2ccco2)nc2ccc(Br)cc12	53336	LZLBRWWWEBHEDO-UHFFFAOYSA-N	318.126	3.956	0	50	DHAA	
O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccco1	172985	FFVSSFPXQSZDGU-UHFFFAOYSA-N	305.355	3.561	0	50	DHAA	
c1ccc(Cc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1	283473	FUGSTHVPWONQQP-UHFFFAOYSA-N	320.421	3.809	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCc1ccccc1	460713	LGKQMIQFMGJTHS-UHFFFAOYSA-N	317.816	3.856	0	50	DHAA	
O=C(Nc1cnccn1)[C@@H](Sc1ccccc1)c1ccccc1	1053995	YTQBJVRVZCJTNE-KRWDZBQOSA-N	321.405	3.949	0	50	DHAA	
CCCCSc1nnc(-c2ccc(NC(=O)CC)cc2)n1C	2202298	AOVNGXSCXXBTBL-UHFFFAOYSA-N	318.446	3.723	0	50	DHAA	
COc1c(C(=O)NCCOc2ccccc2)ccc2ccccc12	2360413	PVGUVEWKQAFIFM-UHFFFAOYSA-N	321.376	3.657	0	50	DHAA	
C[C@@H]1CCCN(CCCOc2cccc(Br)c2)C1	2823717	WRLSMDUFLFOSHF-CYBMUJFWSA-N	312.251	3.950	0	50	DHAA	
CC(C)N(C)CCOC(=O)C(c1ccccc1)c1ccccc1	5094447	SHWPXMXODKGVTK-UHFFFAOYSA-N	311.425	3.702	0	50	DHAA	
Cc1cc(C(=O)O)c(NC(=S)Nc2cccc(F)c2)s1	6825622	GGQJZLDFUAIVPZ-UHFFFAOYSA-N	310.375	3.703	0	50	DHAA	
COc1cccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)c1	9316669	RORQBSIANNPTQQ-QGZVFWFLSA-N	322.433	3.572	0	50	DHAA	aggregator
CC[C@H](C)N(Cc1ccncc1)C(=O)COc1ccccc1C	55167299	AKPONSGXCARPCF-INIZCTEOSA-N	312.413	3.596	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)N3CCCC3)ccn2)c2cccnc12	65417706	ZVJQHRUCONIWHB-UHFFFAOYSA-N	317.392	3.841	0	50	DHAA	
CC(=O)N(C)c1cccc(NC(=O)N[C@@H](C)C2=CCCCC2)c1	97642135	NMCQCZNAIYIKSZ-ZDUSSCGKSA-N	315.417	3.680	0	50	DHAA	
Cc1ccc(C)c(N2C(=O)C[C@@H]([C@@H](C)c3ccccc3)C2=O)c1	101248231	FMMMGTNUTFPOPO-RDJZCZTQSA-N	307.393	3.987	0	50	DHAA	
C[C@H](N[C@H](C)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	121772836	FXYRHWCUSKNIAC-TXEJJXNPSA-N	313.353	3.556	0	50	DHAA	
Cc1ccc(-c2nc3cc(Br)ccc3n2C)nc1	122968414	UODOPAMCQVQRFP-UHFFFAOYSA-N	302.175	3.706	0	50	DHAA	
CCN(C(=O)[C@@H]1CCCc2c(O)cccc21)c1nc(C)cs1	190508283	CBUVSVLSOHGLEV-CQSZACIVSA-N	316.426	3.630	0	50	DHAA	
Cc1[nH]c2c(CN3CCN(c4cccnc4)CC3)cccc2c1C	215999604	QGVCKRCMGBFHHA-UHFFFAOYSA-N	320.440	3.502	0	50	DHAA	
Cc1ccc([C@@H](C)CCN(C)Cc2n[nH]c3c2CCCC3)o1	216445231	PJYMTCHXKQUOHD-ZDUSSCGKSA-N	301.434	3.816	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@@H](NC[C@@H](C)CCc2ccccc2)C1	229988418	VCEGBPKEJZPIMG-VGYLUTEMSA-N	321.530	3.925	0	50	DHAA	
CSCC1CCN(Cc2cncn2Cc2ccccc2)CC1	243914677	BJHWALTVKNEXQH-UHFFFAOYSA-N	315.486	3.506	0	50	DHAA	
CN(C(=O)[C@H]1CCCO1)c1ccc(C(F)(F)F)cc1Cl	252481862	CUDBDNYFWKDVSH-LLVKDONJSA-N	307.699	3.501	0	50	DHAA	
CCCc1occc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@]1(C)O	285365911	FFVAAFONFNNYAK-FRQCXROJSA-N	319.445	3.778	0	50	DHAA	
COc1cccc(C2(c3noc(-c4cc(C(C)C)[nH]n4)n3)CC2)c1	347408605	CZOMWJMRCVKIRT-UHFFFAOYSA-N	324.384	3.672	0	50	DHAA	
Cc1c(C(=O)N2CC[C@H](c3cccc(Cl)c3)C2)ccn1C	426377996	NJCBWUASJLJSKC-AWEZNQCLSA-N	302.805	3.617	0	50	DHAA	
CCC[C@H]1COCCN1C(=O)c1cccc(-c2ccncc2C)c1	426677484	NIDTYYOOCNVFII-SFHVURJKSA-N	324.424	3.698	0	50	DHAA	
C=CC(=O)Nc1cc(NC(=O)C(C)(C)C2CCC2)ccc1F	490736413	VZROKNBEDJXKSS-UHFFFAOYSA-N	304.365	3.715	0	50	DHAA	
COC[C@@H](C)N(Cc1cccc(F)c1)C(=O)NC1CCCCC1	824338453	GBEDFLKEZLPAGA-CQSZACIVSA-N	322.424	3.705	0	50	DHAA	
O=C(O)c1cccc(CN(Cc2ccoc2)C2CC2)c1Cl	903947206	VGWRUUGYEDNMDE-UHFFFAOYSA-N	305.761	3.796	0	50	DHAA	
Cc1cc(NC(=O)Nc2cnn(C3CCCC3)c2)cn2ccnc12	931553548	DWFAHRRTTBZAAJ-UHFFFAOYSA-N	324.388	3.598	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2c(C)cccc2F)C[C@H](C2CC2)O1	1529101148	AUOCNXZUYPZSLF-NVXWUHKLSA-N	319.420	3.944	0	50	DHAA	
Cc1cc(NC(=O)CSc2ccccc2)n([C@H](C)C2CC2)n1	1529134042	XLTJWHCPKXGFOZ-CYBMUJFWSA-N	315.442	3.893	0	50	DHAA	
O=C1C[C@H](c2ccc(-c3ccc(O)c(Cl)c3Cl)cc2)CN1	1875240011	DJOZYRSCBQNWFY-NSHDSACASA-N	322.191	3.970	0	50	DHAA	
C[C@@](O)(CNC(=O)c1ccc2c(c1)CCCC2)C1CCCCC1	2325841678	CYRRLCMIPUZTQF-HXUWFJFHSA-N	315.457	3.627	0	50	DHAA	
Cn1ncc(NCc2cc3cnccc3[nH]2)c1-c1ccccc1	2325858763	ZRLWOPMJYKKQLN-UHFFFAOYSA-N	303.369	3.576	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1	423663	STANMLJCQCTEQM-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2ccccc2N2CCCC2)c(C)c1	463745	KUIZOAOPZWKKHM-UHFFFAOYSA-N	324.424	3.921	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(SC)cc2OC)c(C)c1	471901	JRWHAPIATHUTGK-UHFFFAOYSA-N	317.410	3.986	0	50	DHAA	
O=C(CCCOc1ccc(Cl)cc1)NCCc1ccccc1	1773612	CMDXTIVZXBRRHK-UHFFFAOYSA-N	317.816	3.858	0	50	DHAA	
CC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	3907656	JQZDOBQRSNNCFP-UHFFFAOYSA-N	304.777	3.867	0	50	DHAA	
COc1ccc(CNc2ccc(F)c(F)c2)c(OC)c1OC	4989288	YURIHZDPHXKCNP-UHFFFAOYSA-N	309.312	3.603	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc3snnc3c2)cc1Cl	5152143	RVRBLFPRUWYXGX-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
COc1ccc(CNC(=O)c2cccc(C(F)(F)F)c2)cc1	5681007	SFPBDLWCKYEGNR-UHFFFAOYSA-N	309.287	3.644	0	50	DHAA	
O=C(NCc1cccs1)Nc1ccc(Br)cc1	6700409	FNTHBGJBAXLWHE-UHFFFAOYSA-N	311.204	3.832	0	50	DHAA	
CCN(CC)C(=O)[C@@H](C)Sc1cc(C)c2ccccc2n1	11907439	DAORCRPJVOQKPW-CYBMUJFWSA-N	302.443	3.892	0	50	DHAA	
COc1cc(NC(=O)N2CCC[C@H]2c2ccco2)cc(OC)c1	15837990	HXPMZULQTOACFA-HNNXBMFYSA-N	316.357	3.666	0	50	DHAA	
c1ccc2c(c1)oc1c(Nc3ccc4c(c3)OCCO4)ncnc12	17249139	NGFGGLKKLYJKBD-UHFFFAOYSA-N	319.320	3.891	0	50	DHAA	
Cc1[nH]c2ccccc2c1CN1CCN(Cc2ccccc2)CC1	22454572	UWPSWBRFPQBVOR-UHFFFAOYSA-N	319.452	3.794	0	50	DHAA	
CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)c1cccn1C	55131742	USYFAPGNKXSKBD-INIZCTEOSA-N	300.402	3.647	0	50	DHAA	
Cc1nc(C(C)C)sc1-c1nc(CC2CCN(C)CC2)no1	67805259	IUYZBLNXWPJXAA-UHFFFAOYSA-N	320.462	3.509	0	50	DHAA	
CCc1cc([C@@H](C)Nc2cc(CC)nc3c(C)c(C)nn23)on1	72477295	NUBMDBGRGIIONC-GFCCVEGCSA-N	313.405	3.632	0	50	DHAA	
Cn1ccnc1CNc1ccc(Cl)cc1OCC(F)(F)F	124494608	XGIBNQFQBKCZOU-UHFFFAOYSA-N	319.714	3.627	0	50	DHAA	
COCCC1(C(=O)N[C@@H]2CCCc3sccc32)CCCC1	160299420	NNRBZGVWTGEJIQ-CQSZACIVSA-N	307.459	3.839	0	50	DHAA	
Cc1csc([C@H](C)CNC(=O)Cc2ccccc2Cl)n1	186086249	WSORVLUIFIMVKP-SNVBAGLBSA-N	308.834	3.567	0	50	DHAA	
CC(C)c1ccc(C(=O)N2CCC[C@H]2CN2CCCCC2)s1	186217866	IMRJWXQCKPPGIN-HNNXBMFYSA-N	320.502	3.962	0	50	DHAA	
CCCn1c(C)nnc1CSc1ncc(-c2ccccc2)o1	195547088	DGGDMRMQFRJRJE-UHFFFAOYSA-N	314.414	3.944	0	50	DHAA	
CCCc1nc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)cs1	216539173	BHNVAXFHBYVQDZ-NSHDSACASA-N	318.417	3.994	0	50	DHAA	
CC[C@@H](NC(=O)c1cc2ccccc2cn1)c1cc(C)ccn1	219940239	ZIHHBPYPEWFPJQ-MRXNPFEDSA-N	305.381	3.819	0	50	DHAA	
COC(=O)CC(C)(C)CC(=O)N1CCCC[C@@H]1c1ccccc1	225601921	YZMZQJVYSNMXNX-MRXNPFEDSA-N	317.429	3.720	0	50	DHAA	
C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)c1ccc(CN)o1	237393827	WITIWHTWCLSDHD-NEPJUHHUSA-N	320.820	3.656	0	50	DHAA	
Fc1cc(NCc2ncccn2)c(Cl)cc1Br	252501716	UIHLLOUHCUIMEW-UHFFFAOYSA-N	316.561	3.644	0	50	DHAA	
C[C@H]1CCN(C(=O)C2CCC(C(=O)O)CC2)CC12CCCCC2	262869202	CNNVNRLSSDBIBL-FHERZECASA-N	321.461	3.696	0	50	DHAA	
Cc1ccc(NC(=O)C[C@H](c2ccsc2)n2cccc2)nc1	263587146	CSHZTTZSGSFBLE-OAHLLOKOSA-N	311.410	3.871	0	50	DHAA	
CCCCOc1cccc(NC(=O)N(C)Cc2nc(C)c[nH]2)c1	299759360	GPBCHKYHIORNMI-UHFFFAOYSA-N	316.405	3.561	0	50	DHAA	
Cc1ccc(CNC(=O)c2cncnc2-c2ccccc2)cc1F	342566786	LKUWLFIUMORNMN-UHFFFAOYSA-N	321.355	3.521	0	50	DHAA	
CC(C)(C)c1ncc(NC(=O)C2(Cc3ccccc3)CC2)cn1	437688728	VGFBCHBDGUQXJD-UHFFFAOYSA-N	309.413	3.736	0	50	DHAA	
COc1ccc(Cn2cc(-c3nnc(C(C)C)s3)cn2)cc1	534632358	VABUGKRPZNZYMB-UHFFFAOYSA-N	314.414	3.582	0	50	DHAA	
FC(F)(F)C1(C(F)(F)F)NCCc2c1[nH]c1ccccc21	604221825	UXBDIBVINHTYIF-UHFFFAOYSA-N	308.225	3.634	0	50	DHAA	
CC1CCN(c2cccc(NCc3cnc4n3CCC4)c2)CC1	657410281	DYMSBANOIXPOBJ-UHFFFAOYSA-N	310.445	3.678	0	50	DHAA	
O=C(CCc1ccc(F)cc1F)Nc1ccnn1C1CCCC1	751842134	NJHPGXCXCGADHD-UHFFFAOYSA-N	319.355	3.848	0	50	DHAA	
C[C@@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)c1ccc[nH]1	760963086	ZDGVOFHOTIOUPU-SNVBAGLBSA-N	314.776	3.549	0	50	DHAA	
Cc1ccc(N[C@H](C)Cc2ccno2)c(OC[C@H]2CCCO2)c1	952995632	SEWXIPQKRIFATN-GDBMZVCRSA-N	316.401	3.584	0	50	DHAA	
c1ccc2c(c1)CCO[C@H]2CNC1CCC2(CC1)CSC2	1615605310	AMEUGDYJHCBWRF-KRWDZBQOSA-N	303.471	3.566	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc([C@](C)(O)CC(C)C)n1	1875305535	DKAHTKGOFJGVOB-CYBMUJFWSA-N	318.295	3.910	0	50	DHAA	
O=C(O[C@H]1COC[C@@H]1CC1CC1)c1cccc(-c2ccncc2)c1	1875339424	JESHJESKUCIZKX-OALUTQOASA-N	323.392	3.721	0	50	DHAA	
NCc1ccc(NCc2ccc(F)cc2Br)cc1	2325860430	ICWCOJAXMVMGIZ-UHFFFAOYSA-N	309.182	3.659	0	50	DHAA	
CCCCC/C=C\[C@@H](O)/C=C\[C@@H](O)CCCCCCC(=O)O	2332924328	PIQZTMSSBGKFNU-RKERCFBVSA-N	312.450	3.826	0	50	DHAA	
c1ccc2c(c1)CCc1c-2nc2ccccc2c1N1CCOCC1	88006	NDTTVQJRZOMEFE-UHFFFAOYSA-N	316.404	3.837	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1	318503	FMZACZRBMWHDCZ-AWEZNQCLSA-N	311.381	3.996	0	50	DHAA	
COc1ccc(-c2cccc(C(=O)NCc3ccco3)c2)cc1	466567	UZBBKNRXMUUDAL-UHFFFAOYSA-N	307.349	3.885	0	50	DHAA	
O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cccnc1	556399	ICSUTLFODSZNTO-UHFFFAOYSA-N	315.804	3.978	0	50	DHAA	
COc1ccc(OC)c(NC(=O)Nc2ccc(F)cc2C)c1	610409	IXZCTOPIUHTTCA-UHFFFAOYSA-N	304.321	3.795	0	50	DHAA	
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1	1596184	HQFWVSGBVLEQGA-UHFFFAOYSA-N	306.450	3.718	0	50	DHAA	biogenic,world
Cc1ccccc1CSCC(=O)NCCSC(C)(C)C	2992766	NNPFNWWZOGKRGX-UHFFFAOYSA-N	311.516	3.876	0	50	DHAA	
O=c1[nH]c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2[nH]1	4935060	HVYPUHVRVVLWMA-UHFFFAOYSA-N	308.168	3.775	0	50	DHAA	
Cc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)O)CCCC2	5050430	YJSXRWPPIARAEQ-UHFFFAOYSA-N	303.383	3.545	0	50	DHAA	
Cc1c([C@H](C)NC(=O)CC2=CCCCC2)cnn1-c1ccccn1	11937282	ZQUOCRGTHRDXLN-AWEZNQCLSA-N	324.428	3.643	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc2ccccc2oc1=O)[C@H](C)CC	16246747	QRKKQMYJBJAYKB-BETUJISGSA-N	301.386	3.832	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)sc1-c1ccccc1	16605286	GNPCOOLKXRMNNO-ZIAGYGMSSA-N	315.438	3.973	0	50	DHAA	
O=C(O)c1ccc2nc(-c3ccccc3Br)[nH]c2c1	37400841	VDQXOCQBIBFAIF-UHFFFAOYSA-N	317.142	3.691	0	50	DHAA	
COc1ccc(CN(CC(C)C)C(=O)c2cccnc2C)cc1	55308647	FOSIDLGGLDBXTB-UHFFFAOYSA-N	312.413	3.697	0	50	DHAA	
Cc1nn(-c2ccc(F)cc2)c(C)c1CNC1CCSCC1	65459054	PUIYUHOGXKEZSF-UHFFFAOYSA-N	319.449	3.613	0	50	DHAA	
CCc1ccc(-c2nccn2CCc2nc(C)c3c(n2)CCC3)o1	71614371	GUUWKOUMECAVDK-UHFFFAOYSA-N	322.412	3.535	0	50	DHAA	
CC(C)(C)C[C@H](NC(=O)Nc1cncc(F)c1)c1cccnc1	96138864	BFSHOLAMXLSWEP-HNNXBMFYSA-N	316.380	3.915	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CCc3ccc(F)cc3[C@H]2C)[nH]n1	97660679	SNIDYNFKAZHFFY-GFCCVEGCSA-N	315.392	3.507	0	50	DHAA	
Cc1ccc2c(c1)C(=O)N(C)[C@@H](c1cccc3cccnc13)N2	153727730	KPYYAEGWTCUQIJ-SFHVURJKSA-N	303.365	3.740	0	50	DHAA	
C[C@H]1CCC[C@H](CCNC(=O)Nn2cnc3ccccc32)C1	170627493	RSDHKCILDIFVBU-UONOGXRCSA-N	300.406	3.506	0	50	DHAA	
Cc1c(NC(=O)c2cccc3c2OCO3)sc2c1CCCC2	173059238	FGSGJYJXCNATGE-UHFFFAOYSA-N	315.394	3.916	0	50	DHAA	
CNc1nnc(SCc2ncc(-c3cccc(F)c3)o2)s1	177213620	KHDULTHTORYXHQ-UHFFFAOYSA-N	322.390	3.666	0	50	DHAA	
CO[C@@H](CSc1nncn1C1CC1)c1ccc(Cl)cc1	225748549	IQTTXJKEUMHJHV-ZDUSSCGKSA-N	309.822	3.746	0	50	DHAA	
CCc1c(C(=O)Nc2cc(F)ccc2C)cnn1-c1ccccn1	252491811	LUARMJNBBFUWAY-UHFFFAOYSA-N	324.359	3.530	0	50	DHAA	
Cc1cccn2cc(CN(C)[C@H](c3ccccn3)C3CC3)nc12	252502225	UNTBNDFZRSINAN-SFHVURJKSA-N	306.413	3.621	0	50	DHAA	
Cc1ccc(C(=O)NC[C@H]2CCCN2C2CCCCC2)s1	252507318	WGWURFOSHUGVIE-OAHLLOKOSA-N	306.475	3.583	0	50	DHAA	
FC(F)(F)c1ncc(-c2ccccc2)c(C2CCNCC2)n1	299784434	IPPPQRRHOLAIKU-UHFFFAOYSA-N	307.319	3.629	0	50	DHAA	
Cn1ccnc1-c1noc(C2CCC(c3ccccc3)CC2)n1	329732469	QEITVKAYOYHIJV-UHFFFAOYSA-N	308.385	3.912	0	50	DHAA	
CCN(C(=O)CCCc1ncc(C)o1)[C@H](C)Cc1ccsc1	451069856	GSVWHRXLEUMXCO-CYBMUJFWSA-N	320.458	3.847	0	50	DHAA	
CC(C)c1nc([C@H](NC(=O)OC(C)(C)C)c2ccccc2)no1	1339047845	NEVFBNFOXHNPET-CYBMUJFWSA-N	317.389	3.807	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)NCCCc2ccccc2Cl)n1	1506411635	SIAVVLVDLCEHIT-AWEZNQCLSA-N	305.853	3.764	0	50	DHAA	
CCCCc1ccc(NC(=O)N2CC[C@H](O)C[C@@H]2CC)cc1	1772711172	XTHXHTKHKFJWAO-IRXDYDNUSA-N	304.434	3.796	0	50	DHAA	
O=C(Nc1c[nH]nc1C(F)(F)F)[C@H]1C[C@@H]1C1CCCCC1	1775984930	VBJYCXJNSYZJCY-ZJUUUORDSA-N	301.312	3.583	0	50	DHAA	
Cc1ccccc1-c1ncc(-c2nccn2[C@H]2CCOC2)s1	1857702047	XPQFHXUWVTVVBG-ZDUSSCGKSA-N	311.410	3.943	0	50	DHAA	
FC(F)(F)C1(Cn2cc(-c3ccncc3)nn2)CC2(CCC2)C1	2325801806	XIGMPYUNGBBSLT-UHFFFAOYSA-N	322.334	3.853	0	50	DHAA	
COC(=O)c1cccc(NC(=O)Cc2cccc3ccccc23)c1	441211	HLGBFYVJYLMQBN-UHFFFAOYSA-N	319.360	3.808	0	50	DHAA	
O=C(NC1CCCCC1)c1cc2cc(Cl)ccc2oc1=O	555812	ZJMLMVPWYLKVNP-UHFFFAOYSA-N	305.761	3.509	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)N[C@H](C)c1ccncc1	611008	MNSKNBLSUKAVPG-SNVBAGLBSA-N	305.765	3.626	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1nnc(C(F)(F)F)s1	2813222	LLVSPXVQTDMYKE-UHFFFAOYSA-N	315.320	3.518	0	50	DHAA	
CCOc1ccc(OCCOCCOc2ccc(C)cc2)cc1	4702143	CDVZWTKNKOZZQR-UHFFFAOYSA-N	316.397	3.868	0	50	DHAA	
COc1ccccc1O[C@H](C)C(=O)Nc1cccc(Cl)c1	5965359	PCKDHNVURVMICX-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
COc1ccc(CCNC(=O)c2ccccc2C(F)(F)F)cc1	6848845	JJDAXAMSWOGQPG-UHFFFAOYSA-N	323.314	3.687	0	50	DHAA	
c1ccc(N[C@H]2CCCN(Cc3ccc4c(c3)CCO4)C2)cc1	11937917	PPSCQAPLSVLYQZ-IBGZPJMESA-N	308.425	3.698	0	50	DHAA	
O=C(c1ccncc1)N1CCC[C@H](CCc2ccccc2F)C1	15067818	LASDCBWVMGUAFL-OAHLLOKOSA-N	312.388	3.706	0	50	DHAA	
CC(=O)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1CC2	15252715	SAGXNMAORPXGSC-WDSOQIARSA-N	316.397	3.690	0	50	DHAA	biogenic
CCC(=O)NCc1ccccc1-c1cccc(-c2cc[nH]n2)c1	19811573	SCVNUEBJZSYERA-UHFFFAOYSA-N	305.381	3.770	0	50	DHAA	
Nc1nc2c(s1)[C@@H](c1ccccc1C(F)(F)F)CC(O)=N2	36357329	YFBZXJJTHFPEPB-SSDOTTSWSA-N	313.304	3.868	0	50	DHAA	
COCCNc1nc(N[C@@H](C)c2ccccc2)c2ccccc2n1	41154040	ZAABLZAQUFOCSG-AWEZNQCLSA-N	322.412	3.861	0	50	DHAA	
CN(C(=O)c1ccc(-n2cccc2)cc1)C1Cc2ccccc2C1	55627180	MYLKRAHNOPZPBT-UHFFFAOYSA-N	316.404	3.717	0	50	DHAA	
C[C@H](c1nc(CCc2ccccc2)n[nH]1)n1cnc2ccccc21	65419635	NLNFIRYRTXLWGA-CQSZACIVSA-N	317.396	3.549	0	50	DHAA	
O[C@@H](CCc1ccccc1)C1CCN(Cc2ccsc2)CC1	72468333	JDWANCVGTUEVNJ-IBGZPJMESA-N	315.482	3.954	0	50	DHAA	
CC(C)(C)OC(=O)n1cc(Br)c2ccc(C=O)cc21	95616352	SGQSLHQTQWHYER-UHFFFAOYSA-N	324.174	4.000	0	50	DHAA	in-vitro
O=C(CCc1ccncc1)N(Cc1cccnc1)C1CCCCC1	97288889	LIMJBWVNQXRCLT-UHFFFAOYSA-N	323.440	3.771	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)[C@@]3(C)CCCO3)n2)s1	153980815	YKXKMMAJCHOQAN-CQSZACIVSA-N	308.428	3.688	0	50	DHAA	
CC(C)(CC(=O)Nc1ccc2nc(C3CC3)sc2c1)C(=O)O	169987589	WTXXSWPHJYIWBO-UHFFFAOYSA-N	318.398	3.613	0	50	DHAA	
Cc1noc(C)c1[C@H](C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	190375866	DFXPYAKTILRGJW-WFBYXXMGSA-N	319.405	3.745	0	50	DHAA	
N#Cc1cccc(/C=C/C(=O)N2CCc3cc(Cl)ccc3C2)c1	191480620	ATLYGWQSKCOYON-QPJJXVBHSA-N	322.795	3.810	0	50	DHAA	
CN(Cc1cc(C2CC2)n[nH]1)Cc1ccc([C@@H]2CCCCO2)o1	215368484	KRQHESNTNUULSW-KRWDZBQOSA-N	315.417	3.754	0	50	DHAA	
C[C@@H](N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccccn1	240897264	IRPLYMXOSLDCKE-RSPOEFSDSA-N	321.468	3.928	0	50	DHAA	
O=C(O)[C@@H]1CCC[C@@H](C(=O)N2CCCCC[C@@H]2c2ccco2)C1	245750714	TYZHYOUHHRNXQB-RBSFLKMASA-N	319.401	3.614	0	50	DHAA	
CC(C)=CCC[C@@H](C)N[C@H]1CCO[C@@H]1c1c(C)nn(C)c1C	275390940	BYHJGCOZCMHQDC-SKDZVZGDSA-N	305.466	3.591	0	50	DHAA	
O=C1CCCCc2cc(C(=O)N3CCCc4ncccc43)ccc21	291544294	VTQXLDLFJWWTIK-UHFFFAOYSA-N	320.392	3.584	0	50	DHAA	
COCC[C@@H]1CCCCN1C(=O)Nc1ccc2[nH]ccc2c1	299802400	LPCYRICMJNPNSN-HNNXBMFYSA-N	301.390	3.591	0	50	DHAA	
c1ccc2c(c1)sc1c(CN3CC[C@H]4CNC[C@H]43)cccc12	426677349	CDFZLCDCMVKPGU-SUMWQHHRSA-N	308.450	3.848	0	50	DHAA	
c1nc(Nc2ccc3scnc3c2)c2ncn(C3CC3)c2n1	431428199	CKHZGTNEMFGGRI-UHFFFAOYSA-N	308.370	3.515	0	50	DHAA	
CCC1(CNC(=O)c2oc3c(C)ccc(C)c3c2C)COC1	456478455	ZXAUNNNVEFBRIG-UHFFFAOYSA-N	301.386	3.514	0	50	DHAA	
Clc1ccc2nc(NC[C@@H]3CCN(C4CC4)C3)ccc2c1	534576688	AOYFHAVTZYRHIM-LBPRGKRZSA-N	301.821	3.784	0	50	DHAA	
CC1=C(C)C[C@@H]([C@@H](C)NC[C@@H]2CCO[C@H]2c2ccnn2C)CC1	630061013	VTUFEUYOEULELE-VUHPKUFZSA-N	317.477	3.612	0	50	DHAA	
O=C(NCc1cccc(O)c1)[C@@H]1CCC[C@H]1Cc1ccccc1	668713055	GNUOBIQBMAHAHQ-PKOBYXMFSA-N	309.409	3.667	0	50	DHAA	
CC[C@@H](NC[C@@H](O)c1c(F)cccc1F)c1ccccc1F	779117717	RXDDQIXLNZGMQL-HZPDHXFCSA-N	309.331	3.878	0	50	DHAA	
Cc1ccc(-c2nc(CNCc3cccc4c3OCC4)co2)cc1	921807861	RKUXJOVAHUWAOL-UHFFFAOYSA-N	320.392	3.875	0	50	DHAA	
Cc1ccc2oc(NCCCSc3nnc(C)s3)nc2c1	1506420922	MONGLQPPWYQRON-UHFFFAOYSA-N	320.443	3.890	0	50	DHAA	
O=C(O)CCN(CCc1ccccc1)Cc1cc2ccccc2o1	1616036187	PGBZKTWEPJHBJP-UHFFFAOYSA-N	323.392	3.952	0	50	DHAA	
COc1ccc(/C=C/CN2CCC[C@]3(CCC[C@H]3OC)C2)cc1	1704301398	XRVIROBGRZAQSZ-UIMSKZMLSA-N	315.457	3.990	0	50	DHAA	
Cc1ccc2c(N3CC[C@H](c4cc[nH]n4)C3)ccnc2c1Cl	2325855249	OGDHIMAJZNJYQV-LBPRGKRZSA-N	312.804	3.914	0	50	DHAA	
CC(=O)NCc1ccc(Nc2cc(-c3cccs3)ncn2)cc1	2325870167	LVYFOXOIOBTKKO-UHFFFAOYSA-N	324.409	3.585	0	50	DHAA	
CCOC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1	382021	MLOQKPLXTJGMHU-UHFFFAOYSA-N	302.305	3.646	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1	423738	KSJWGOZBIODEIB-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
CCn1c(SCc2cccc(OC)c2)nnc1-c1ccco1	530286	JDSTVXZKMYUQDJ-UHFFFAOYSA-N	315.398	3.859	0	50	DHAA	
C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)[C@@H]1CCCO1	1055021	QLJCHCVBPNEBCI-CJNGLKHVSA-N	323.392	3.608	0	50	DHAA	
Nc1c(C(=O)c2cccs2)sc2nc3c(cc12)CCC3	3219682	KMDGIXOJZDTIPM-UHFFFAOYSA-N	300.408	3.660	0	50	DHAA	
Sc1nnc(COc2cccc(Cl)c2)n1-c1ccccc1	5927550	CJOXCVZOGXIMGN-UHFFFAOYSA-N	317.801	3.788	0	50	DHAA	
C[C@H](NC(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2	6521725	OHIMSGLUVQCLNM-DKHPWKACSA-N	323.387	3.613	0	50	DHAA	
O=C(O)c1cccc(-c2ccc(CNCCc3ccccc3)o2)c1	13693392	GHIUIYKYITUMQS-UHFFFAOYSA-N	321.376	3.977	0	50	DHAA	
CCCc1cc(C(=O)NCc2ccc(OC)c(OC)c2)cs1	13744388	CAFLJVBXVLVELA-UHFFFAOYSA-N	319.426	3.648	0	50	DHAA	
Cc1ccc(N/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1	17111277	PQEWMFZJENXMQW-GDNBJRDFSA-N	312.756	3.905	0	50	DHAA	
CC(=O)N[C@@H](C)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1	19731085	VPWPKXZAWIPQJK-ZDUSSCGKSA-N	305.381	3.941	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)c1cc(C(F)(F)F)n(C)n1	21806835	HHZZWUHZVFJZHR-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
O=C(O)C[C@@H]1CCCCN1Cc1ccccc1C(F)(F)F	38027337	MTANGHYOVORMOU-LBPRGKRZSA-N	301.308	3.535	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC([C@@H](O)c2ccc(F)cc2)CC1	39086368	UPXBKNVHTILOPR-HNNXBMFYSA-N	309.381	3.506	0	50	DHAA	
Cc1ccc2nc(CN(C)[C@H](C)c3nccs3)[nH]c2c1C	67786624	PLRDMLPVYYWZBX-GFCCVEGCSA-N	300.431	3.829	0	50	DHAA	
CCn1cnnc1CN(C)Cc1cccc2c1oc1ccccc12	67788259	DZVKLWOZIQVSQO-UHFFFAOYSA-N	320.396	3.829	0	50	DHAA	
Fc1ccccc1-n1cc(CN2CCC[C@H]2c2ccccn2)cn1	72172838	KPYOIZWFMVFVMX-IBGZPJMESA-N	322.387	3.744	0	50	DHAA	
N=c1c2c3c(sc2ncn1Cc1ccccc1)CCCCC3	100685431	PMYOKCVWOQCLBY-UHFFFAOYSA-N	309.438	3.894	0	50	DHAA	
Cc1ccc(-c2nnc(CN3CCN(C)c4ccccc43)o2)cc1	109822543	NAMWJGIELMGUSS-UHFFFAOYSA-N	320.396	3.501	0	50	DHAA	
CCS[C@@H]1CCC[C@@H]1NC(=O)c1c(F)cc(F)cc1F	178119991	SENTWPBGHBUFMH-NWDGAFQWSA-N	303.349	3.508	0	50	DHAA	
CC1=CCC[C@@H](C)[C@@H]1CNc1ccccc1CS(C)(=O)=O	191083571	JQBLVDPOGLBTLI-GDBMZVCRSA-N	307.459	3.636	0	50	DHAA	
CC(C)COc1ncccc1C(=O)N1CCC[C@H]2CCC[C@@H]21	225416775	KWSWXLFKPUACNE-ZBFHGGJFSA-N	302.418	3.521	0	50	DHAA	
Cc1cc(N2CCCC2)ccc1NC(=O)[C@H]1CCO[C@H]1C(C)C	225475686	OGHJZTRSAOMRET-WMZOPIPTSA-N	316.445	3.595	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(O)c2Cl)C1	238146411	VSLNTSOMNZFWBB-UHFFFAOYSA-N	318.200	3.992	0	50	DHAA	
O=C(c1cccc(F)c1)N1CCC[C@H]1C[C@@H](O)c1ccccc1	266345047	BEYWWQLZHMWITC-ZWKOTPCHSA-N	313.372	3.554	0	50	DHAA	
CCc1noc(C)c1CNC(=O)c1cc(C(C)(C)C)oc1C	820584736	SBVDEBSHUSCAAG-UHFFFAOYSA-N	304.390	3.674	0	50	DHAA	
Cc1ccc2c(c1)cc(CO)c(=O)n2Cc1ccccc1Cl	828818831	JVLAJNMRHVSKCV-UHFFFAOYSA-N	313.784	3.504	0	50	DHAA	
CC1(C)C[C@]1(NC(=O)C1CC2(CSC2)C1)c1ccccc1	869325773	IEDQULZGWAQUBR-SFHVURJKSA-N	301.455	3.571	0	50	DHAA	
CCNc1ccc(C)cc1C(=O)N1CC(Cc2cccs2)C1	899147912	LCOYVDPIJBSQSM-UHFFFAOYSA-N	314.454	3.803	0	50	DHAA	
Cc1cc(Cc2nc(-c3csc(C(F)(F)F)c3)no2)no1	904161549	WZSAHUNHPXLECA-UHFFFAOYSA-N	315.276	3.704	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)c1ccccc1-n1cccc1	935043738	SGHQWWVHLMHLEG-ZDUSSCGKSA-N	323.396	3.616	0	50	DHAA	
CNc1cc(-c2noc([C@@H]3CCO[C@H](C)C3)n2)c2ccccc2n1	952876231	HKPQKNUQQWTRHV-VXGBXAGGSA-N	324.384	3.609	0	50	DHAA	
CCc1c(C)nn(C)c1NC(=O)c1cc2c(Cl)cccc2[nH]1	1529139868	WQTOYCVWZKXOJA-UHFFFAOYSA-N	316.792	3.678	0	50	DHAA	
CC(C)[C@H]1CN(C(=O)c2ccsc2)C[C@@H](c2ccccc2)O1	1529186363	XSYGCZGRWXVOKO-SJORKVTESA-N	315.438	3.986	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccc2nc([C@@H](C)O)[nH]c2c1	1772710915	UPJGOZWKVGLNNG-SECBINFHSA-N	302.761	3.951	0	50	DHAA	
CC1(C)CC[C@H](N2CCN(Cc3ccc(F)c(F)c3)CC2)C1	1857675646	GHEKJILDPCHTCU-HNNXBMFYSA-N	308.416	3.661	0	50	DHAA	
Cc1ccccc1[C@@H](C(=O)N1Cc2cnn(C)c2C1)C1CCCC1	1875274379	YXOOOWFWLBDQEZ-IBGZPJMESA-N	323.440	3.545	0	50	DHAA	
CCc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1	64379	YFRSQSLLRWONLJ-UHFFFAOYSA-N	315.369	3.527	0	50	DHAA	
Cc1cc(OCC(=O)N[C@@H](C)c2ccccc2)ccc1Cl	455199	HXHNLYKXRXXTTR-ZDUSSCGKSA-N	303.789	3.905	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N1CCc2ccccc2C1	476167	FIIHJBUYOLOEKR-UHFFFAOYSA-N	315.800	3.612	0	50	DHAA	
Cc1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1	571805	LNCGKEXJELMLNC-UHFFFAOYSA-N	303.427	3.578	0	50	DHAA	
COc1cc(NC(=O)Nc2ccccc2)c(C(C)=O)cc1OC	1398050	VHDSYKAMQIQOLM-UHFFFAOYSA-N	314.341	3.550	0	50	DHAA	
CCCCc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1	1895648	JHQFGMKMKLLZHX-UHFFFAOYSA-N	319.430	3.515	0	50	DHAA	
Cc1cccc(Cn2nc(C)c(NC(=O)c3ccncc3)c2C)c1	6728960	IVDRFVLFSPGTDK-UHFFFAOYSA-N	320.396	3.504	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1Cl	6742404	GZCWIXQSXDGTHI-UHFFFAOYSA-N	307.708	3.503	0	50	DHAA	
OCCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl	8786070	KXYVKCSVZKSQJG-UHFFFAOYSA-N	321.207	3.926	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	12138642	RWNJKZOZWFIQNF-CYBMUJFWSA-N	311.385	3.859	0	50	DHAA	
O=C(Nc1cccc(CCc2ccccn2)c1)c1ccccc1O	12375384	SEAISYMUGBQXMD-UHFFFAOYSA-N	318.376	3.825	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1nc2ccc(C)cc2s1	14022006	CDUZSFAIESAXGW-UHFFFAOYSA-N	301.371	3.716	0	50	DHAA	
O=C(C[C@H](c1cccc(O)c1)c1cccc(Cl)c1)NC1CC1	15072667	DBAFJWKNPMEPBC-KRWDZBQOSA-N	315.800	3.846	0	50	DHAA	
C[C@H](NC(=O)c1csc2c1CC[C@@H](C)C2)c1ccncc1	16602990	MVNQJYROBYUJLM-NEPJUHHUSA-N	300.427	3.759	0	50	DHAA	
CCCOc1ccc(-c2cn(CCN(CC)CC)cn2)cc1	17206104	OKYXDIDCNMZSOD-UHFFFAOYSA-N	301.434	3.681	0	50	DHAA	
Cc1cn[nH]c1[C@@H]1CCCN(Cc2c(F)ccc(F)c2F)C1	23128417	MFPMCDHLZZNIHI-LLVKDONJSA-N	309.335	3.515	0	50	DHAA	
CN(CCc1ccccc1)[C@H]1CCCN(Cc2ccsc2)C1	23375188	XQMYUCZGLJJCAJ-IBGZPJMESA-N	314.498	3.887	0	50	DHAA	
C[C@H](Cc1ccccn1)N(C)Cc1cc2c(cc1Cl)OCO2	65383892	ODKHFUMAXAQNDM-GFCCVEGCSA-N	318.804	3.527	0	50	DHAA	
CCCC[C@H](C1=CCCN(C)C1)N(C)C(=O)c1cccs1	67804630	BPAZIYMUVBQCLR-OAHLLOKOSA-N	306.475	3.641	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](CCc3ccc(F)cc3)C2)no1	71638869	SCTBVYIANNENKA-HNNXBMFYSA-N	316.376	3.607	0	50	DHAA	
Cc1nccc(-c2cccc(-n3ccnc3-c3ccco3)c2)n1	72148510	HIJBNEHQXZUTNG-UHFFFAOYSA-N	302.337	3.898	0	50	DHAA	
Cc1cc(F)ccc1C(=O)N1CCCC[C@@H]1CCN1CCCC1	91635882	XIPNWWNOAFCBRB-QGZVFWFLSA-N	318.436	3.615	0	50	DHAA	
FC(F)(F)Oc1ccc2c(c1)[C@@H](NCc1nccs1)CC2	128236205	YHCFVPYVIHMHOY-LBPRGKRZSA-N	314.332	3.819	0	50	DHAA	
CN(C)C(=O)c1ccccc1NCc1cccc(Cl)c1F	166724762	AYWBNNCMADYINC-UHFFFAOYSA-N	306.768	3.793	0	50	DHAA	
CC(C)(C)c1ncsc1C(=O)N1CCSc2ccncc21	170614267	CNJOAFZCUAUXKB-UHFFFAOYSA-N	319.455	3.588	0	50	DHAA	
O=C(NCC[C@H]1CCCCO1)C1(c2ccccc2)CCCC1	182792201	ZRLAVDRNLZKKMZ-QGZVFWFLSA-N	301.430	3.574	0	50	DHAA	
Cc1ccc(CN(C)C(=O)NC[C@@H]2CCCO[C@@H]2C(C)(C)C)o1	194250538	LYSNDFPWJRHZMQ-HOCLYGCPSA-N	322.449	3.571	0	50	DHAA	
C[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)C1=Cc2ccccc2CC1	252452914	NIVFFJPVZVBVHH-QWQRMKEZSA-N	319.470	3.718	0	50	DHAA	
C[C@H](NS(=O)(=O)C/C=C/Cl)c1ccc2ccccc2c1	253431658	WRCGGSBPBAYGGX-KFRNIWOLSA-N	309.818	3.573	0	50	DHAA	
CC(C)(C)c1noc(-c2cc3n(n2)C[C@@H](c2ccccc2)OC3)n1	263615131	ASMPKOKFNCXKQR-HNNXBMFYSA-N	324.384	3.502	0	50	DHAA	
C[C@H]1CCc2ccccc2N1C(=O)COc1ccc2ocnc2c1	328593793	JRHKFLQTSLRNTB-ZDUSSCGKSA-N	322.364	3.575	0	50	DHAA	
CCc1nnc(CN(Cc2ccccn2)Cc2ccccc2C)o1	328597882	JFXYGWPQXPBQEF-UHFFFAOYSA-N	322.412	3.538	0	50	DHAA	
CN(CC(=O)N[C@@H](CC(C)(C)C)c1cccnc1)C1CCCC1	534629981	KRHAZHJVPRBGGY-KRWDZBQOSA-N	317.477	3.550	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2cc(-c3ccccc3)n[nH]2)co1	584896470	AQLXIUWUQRURDS-UHFFFAOYSA-N	310.401	3.820	0	50	DHAA	
O=C(O)c1ccoc1CN1C[C@H](c2ccccc2)[C@H]2CCC[C@H]21	652416147	KNXOBSLITUMZFE-DJIMGWMZSA-N	311.381	3.746	0	50	DHAA	
CC[C@H]1CN(Cc2ncccc2C(=O)O)CC[C@H]1c1ccccc1	652439712	XBFKMXUCURZXNO-DOTOQJQBSA-N	324.424	3.796	0	50	DHAA	
CC(C)c1ncc(CN[C@H](C)c2ccccc2-n2cccn2)cn1	952974916	QUSBVBMYMFGWDJ-OAHLLOKOSA-N	321.428	3.637	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)C(C)(C)c1ccccc1)C2	1704301251	RDCGBFBVVCBYBV-YLJYHZDGSA-N	315.457	3.772	0	50	DHAA	
C=CC(=O)Nc1ccc(Cl)cc1C(=O)N1[C@@H](C)CCC[C@@H]1C	1776000259	IUYUOYKXCSUNEE-RYUDHWBXSA-N	320.820	3.868	0	50	DHAA	
CN1CCC[C@H]1CCn1ccnc1-c1coc(-c2ccccc2)n1	1857689928	PFISUTKEAZHMDB-INIZCTEOSA-N	322.412	3.689	0	50	DHAA	
c1ccc(COc2ncncc2-c2cnc3occc3c2)cc1	1875339615	QHVGYZGQZSSRTF-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
c1cc(-c2ncc3n2CCCC3)ccc1OC[C@H]1C[N@]1C1CCC1	1875380776	ZHCVFKPTCHYAHZ-WZONZLPQSA-N	323.440	3.502	0	50	DHAA	
CO[C@@H](C)Cn1ccnc1-c1cccc(-c2ccc(F)cn2)c1	2356140733	PAKFDTGQAVXMAC-ZDUSSCGKSA-N	311.360	3.786	0	50	DHAA	
Cc1sc(NC(=O)c2ccco2)c(C(=O)OC(C)C)c1C	355923	HARLLHFQAISACR-UHFFFAOYSA-N	307.371	3.775	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1N	389105	MHLYSWVMVJYMHX-UHFFFAOYSA-N	304.777	3.718	0	50	DHAA	
CC(=O)N1N=C(C)C[C@@H]1c1ccc(OCc2ccccc2)cc1	551910	SVCQIHGDPBGLNN-LJQANCHMSA-N	308.381	3.935	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccco2)on1	2465632	OQLQOOODSKNOSG-UHFFFAOYSA-N	318.716	3.849	0	50	DHAA	
CCOC(=O)C1CCC(CNCc2ccc(Cl)cc2)CC1	4670136	XXJMCUGIMYCYKX-UHFFFAOYSA-N	309.837	3.799	0	50	DHAA	
CCCN1CCN(C(=S)Nc2ccc([C@@H](C)CC)cc2)CC1	5041630	DSMBFUCEHVPFHH-HNNXBMFYSA-N	319.518	3.925	0	50	DHAA	
Cc1c(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)oc2ccccc12	6825376	OWEOCXQZPMYTOC-LBPRGKRZSA-N	323.348	3.961	0	50	DHAA	
O=C1C[C@@H](c2cccs2)Cc2c1cnn2-c1ccc(F)cc1	8570266	DAAXRWWDFVMKOL-NSHDSACASA-N	312.369	3.986	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1cccc(F)c1	12137884	FRMOZQVPPMOPFH-KRWDZBQOSA-N	315.344	3.636	0	50	DHAA	
C[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1	17441748	VWWVWXNKSWKQSU-NSHDSACASA-N	306.818	3.532	0	50	DHAA	
Cc1c(CN2CCC[C@H](CCc3ccc(F)cc3)C2)cnn1C	71761494	NOYKWIRDJQYZGZ-QGZVFWFLSA-N	315.436	3.712	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)no1	72149653	SMNZCLMQVLMJDG-ZDUSSCGKSA-N	321.371	3.501	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(N[C@@H](C)c3c(C)n[nH]c3C)n2n1	72479024	GVSAIYCBCCCQJZ-NSHDSACASA-N	312.421	3.674	0	50	DHAA	
C[C@H](CC(=O)Nc1ccc2ccccc2c1)N1CCCCC1=O	170607836	WIGPZASWZHUTRN-CQSZACIVSA-N	310.397	3.569	0	50	DHAA	
C[C@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1cccc(F)c1	237521646	XQKMFBMIWPVZBQ-CZUORRHYSA-N	321.392	3.565	0	50	DHAA	
Cc1nc(S[C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)oc1C	252516625	VJEBWKZLZIGUJD-WCDYYPSBSA-N	322.474	3.713	0	50	DHAA	
Cc1nc(C(=O)Nc2ccccc2N2C[C@H]3CC[C@H]2C3)c(C)o1	294258567	NRQJYQTVOIBWFM-KBPBESRZSA-N	311.385	3.532	0	50	DHAA	
COc1cc([C@@H]2NC(=O)c3ccccc3N2)cc(C(F)(F)F)c1	877844502	VYAFEARNOSCSHP-AWEZNQCLSA-N	322.286	3.568	0	50	DHAA	
c1ccc([C@@H](CNCc2ccncc2)N2CCCCCC2)cc1	952960257	SWTBBPXLSPGIPF-HXUWFJFHSA-N	309.457	3.789	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2cccc(C(=O)O)c2)cs1	952964390	VNRXSSPBYKEWFI-UHFFFAOYSA-N	304.415	3.597	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)NCCCc2ccccc2Cl)n1	1506411636	SIAVVLVDLCEHIT-CQSZACIVSA-N	305.853	3.764	0	50	DHAA	
Cc1ccc2c(C)cc(NCCCc3cnn(C)c3)nc2c1C	1704300348	UXCFNOFXBZTBKV-UHFFFAOYSA-N	308.429	3.938	0	50	DHAA	
Cc1cc(-c2ccc(N3CCCCCC3)nn2)c(F)cc1O	1772712150	IQLARKFWLIAWQF-UHFFFAOYSA-N	301.365	3.677	0	50	DHAA	
CCOP(=O)(OCC)[C@H](CC)C(=O)Nc1ccc(C)cc1	1776003772	BJGJJCXSQFEKKZ-CQSZACIVSA-N	313.334	3.978	0	50	DHAA	
Cc1c(Br)c(O)nc2ccc(Br)cc12	1857533551	QKKHFRWUIRIBEI-UHFFFAOYSA-N	316.980	3.774	0	50	DHAA	
CCO[C@H]1COC[C@@H]1n1ccnc1-c1ccc(CC(C)C)s1	1857668714	XDJYHQLSWZYYPA-GJZGRUSLSA-N	320.458	3.787	0	50	DHAA	
CSCC[C@@H](C)N(C)C(=O)c1cc(O)c2sccc2c1	1875265034	BQQMCJXQJBPNMN-SNVBAGLBSA-N	309.456	3.821	0	50	DHAA	
C[C@@H]1CCN(CCOc2ccc(-c3cccn4nccc34)cc2)C1	2325858882	FIVNNMDFAPNTSL-MRXNPFEDSA-N	321.424	3.722	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Cl	317781	BKPPHQYOGHEJKC-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
CCC[C@@H](C)c1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1	1049246	VMFGNASHFNBDGM-NEPJUHHUSA-N	319.430	3.848	0	50	DHAA	
COc1ccc(CCN[C@@H](C)CCc2ccc(OC)cc2)cc1	4989179	CVNUMLMIVJNQST-INIZCTEOSA-N	313.441	3.857	0	50	DHAA	
CCn1c(SCc2ccccc2C)nnc1-c1cccnc1	6730768	SDPHYMDMXPQSEQ-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1c1ccccc1Cl	6752614	WOPRJKMSWGZZAG-LLVKDONJSA-N	311.772	3.737	0	50	DHAA	
COc1cccc(NC(=O)Nc2nnc(C3CCCC3)s2)c1	8914847	NEYCGQJFMGIZJA-UHFFFAOYSA-N	318.402	3.848	0	50	DHAA	
O=C(N1CCC[C@H](Nc2ccccc2)C1)C1(c2ccccc2)CC1	11820999	OORDYZWXWAYKDV-IBGZPJMESA-N	320.436	3.821	0	50	DHAA	
Cc1c(C(=O)OC(C)C)sc2ncnc(N3CCCCC3)c12	11990465	CULVFRXBXCHDRX-UHFFFAOYSA-N	319.430	3.555	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC(=O)O2	16890114	CNIXJDVUMXTEKX-MGGVOPSTSA-N	302.414	3.814	0	50	DHAA	biogenic
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1ccccc1Cl	21791848	FDWOTSCBYRUQKA-AWEZNQCLSA-N	318.808	3.925	0	50	DHAA	
O=C(Nc1ccccc1)N1CCO[C@@H](c2ccc(Cl)cc2)C1	41173571	GUBYNFFRVDJEFR-MRXNPFEDSA-N	316.788	3.945	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1Cc1cccn1-c1ccccn1	65505946	XELDMFFDIIEOSX-QGZVFWFLSA-N	322.412	3.814	0	50	DHAA	
CCc1nc(Cn2ccnc2-c2cccc(-c3ccco3)c2)no1	71748791	WXRREYHNFQHNMK-UHFFFAOYSA-N	320.352	3.804	0	50	DHAA	
C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccccc1	86962228	YKRNKEYJGZSCTN-LBPRGKRZSA-N	309.344	3.707	0	50	DHAA	
C[C@@H](Cc1cnccn1)N(C)Cc1cccc(C(F)(F)F)c1	97609956	WYFBYLABXGWHLQ-LBPRGKRZSA-N	309.335	3.558	0	50	DHAA	
CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC[C@H](c2ccccc2)CC1	100018546	MCJLMTMOGBGTAS-PPUGGXLSSA-N	319.401	3.692	0	50	DHAA	
O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@@H](c2ccccc2)C1	121591299	GXZWZKLEDMHTMI-CQSZACIVSA-N	320.314	3.730	0	50	DHAA	
CC(=O)c1cnc(NC(=O)c2ccccc2OC2CCC2)s1	135446259	JDAQHLBDLJWPTJ-UHFFFAOYSA-N	316.382	3.529	0	50	DHAA	
CCCCc1nnc(NCc2cnc([C@H]3CCCO3)s2)s1	170592328	CJWUMOVQZIXDED-LLVKDONJSA-N	324.475	3.801	0	50	DHAA	
CC(C)(NC(=O)c1ccc(F)c(Cl)c1F)c1nccs1	186012273	LSJSYWIMAGYCPU-UHFFFAOYSA-N	316.760	3.740	0	50	DHAA	
COc1ccc(CN2CCC(F)CC2)c2c(OC)cccc12	216546691	PGGPYXGAQGLONM-UHFFFAOYSA-N	303.377	3.791	0	50	DHAA	
Cc1ccccc1OCC(=O)N(C)Cc1cccc2[nH]ccc12	225423325	KSZIQJCSYYQHQD-UHFFFAOYSA-N	308.381	3.514	0	50	DHAA	
O=C(Cc1ccc(Cl)c(F)c1)OCCCOC1CCCC1	225743316	JSNATYZDFVXMRX-UHFFFAOYSA-N	314.784	3.914	0	50	DHAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl	229941941	ICSOSXBQUWNACL-QYAIJTBZSA-N	322.191	3.695	0	50	DHAA	
CC[C@@H]1CCCCN1C[C@H](O)CO[C@H]1CCCc2ccccc21	239432813	WNOXUDZNUVFWLM-HBFSDRIKSA-N	317.473	3.706	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)CN1CCC[C@H]1c1cccc(C)c1	248074381	IBOBGBNMCGIYMT-MOPGFXCFSA-N	314.473	3.923	0	50	DHAA	
CCCc1ccc(-c2ccc(C(=O)N3CCC[C@H](N)C3)cc2)cc1	426434839	KZTPQFLOVLFDOU-FQEVSTJZSA-N	322.452	3.869	0	50	DHAA	
O=C(c1cccc(-c2ccc3occc3c2)c1)N1CCCNCC1	426546178	MKUJFABWIMPXIH-UHFFFAOYSA-N	320.392	3.535	0	50	DHAA	
CS[C@@H]1CC[C@H](NC[C@H](O)Cc2ccc3ccccc3c2)C1	819112664	HHSGVWGFDSMPAV-IPMKNSEASA-N	315.482	3.617	0	50	DHAA	
CC1(C)C[C@H](c2ccccc2)CN1C(=O)NCc1cccnc1	913835755	VKTGQBKZHURDOW-KRWDZBQOSA-N	309.413	3.559	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H](C2CC2)O1	1529172386	GDEBRTUSJFCNET-RHSMWYFYSA-N	323.383	3.775	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)N1CCC[C@]2(CCC[C@H]2O)C1	1704299029	NBJAFUJAAAVDCS-NVXWUHKLSA-N	322.836	3.807	0	50	DHAA	
COCC1(Cn2ccnc2-c2ccc3ncccc3c2)CCC1	1857685162	DHNMUZAPTJLNOU-UHFFFAOYSA-N	307.397	3.915	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc([C@@](C)(O)CC(C)C)n1	1875305536	DKAHTKGOFJGVOB-ZDUSSCGKSA-N	318.295	3.910	0	50	DHAA	
CC(C)=CCC[C@]1(C)OC(=O)N(CCc2ccccc2)[C@]1(C)O	49537	KRGZVMNZSNHJRZ-RBUKOAKNSA-N	317.429	3.895	0	50	DHAA	
CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(F)c1	217284	OZJUGOAGORFWMH-IBGZPJMESA-N	308.356	3.801	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)c1ccccc1Br	349976	YYLSCPQWHSEHBN-UHFFFAOYSA-N	322.177	3.561	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=S)NC(=O)c1ccccc1	453322	IGLXLQFFLPNLIC-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
Cc1nn(C)cc1CN(C)C(=O)Nc1cccc2ccccc12	1002606	LDZXLWIOIVZRMP-UHFFFAOYSA-N	308.385	3.546	0	50	DHAA	
CCCCC(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1	2855446	TWLPDKGACZSOCW-UHFFFAOYSA-N	324.424	3.788	0	50	DHAA	
Cc1nc(N[C@H](CC(C)C)C(=O)O)c2oc3ccccc3c2n1	6223693	BPGOPKWEDNEPJC-GFCCVEGCSA-N	313.357	3.596	0	50	DHAA	
Cc1ccccc1C(=O)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12028021	RFRPQUIJQUYWPI-QGZVFWFLSA-N	312.388	3.851	0	50	DHAA	
CCn1ccnc1CNCc1ccc2[nH]c3c(c2c1)CCCCC3	12432305	NKKXVHHBJYXALM-UHFFFAOYSA-N	322.456	3.943	0	50	DHAA	
Cc1cnccc1CN(C)C(=O)c1oc2c(F)cccc2c1C	12447981	BJYSOCCOLNXVDG-UHFFFAOYSA-N	312.344	3.856	0	50	DHAA	
OC1=NC(=S)S/C1=C\c1ccccc1Br	16406699	HCQIPSCNDYWABJ-YVMONPNESA-N	300.202	3.778	0	50	DHAA	in-vitro
CC[C@H](C)[C@@H](c1nc(C2CC2)no1)N1Cc2ccccc2C1=O	20386254	QRRFDJUFHASVSF-NHYWBVRUSA-N	311.385	3.690	0	50	DHAA	
CCOC(=O)c1ccc(Br)cc1OC(F)(F)F	40442502	QDAATKCEXCYIPG-UHFFFAOYSA-N	313.069	3.524	0	50	DHAA	
Cc1cc(C)n([C@@H]2CCN(Cc3cc(-c4ccccc4)no3)C2)n1	72143103	YBBFKSJVQGCANT-QGZVFWFLSA-N	322.412	3.602	0	50	DHAA	
CCc1cc(CN2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)on1	72156461	YQKBBRGMDXQLGQ-KRWDZBQOSA-N	310.401	3.759	0	50	DHAA	
CC(C)=CCC[C@@H](C)CN1CCN(Cc2ncccc2C)CC1	72158805	CZQXSKMWNRXKJC-GOSISDBHSA-N	315.505	3.890	0	50	DHAA	
O=C(CCC(F)(F)F)Nc1ccc(OC[C@@H]2CCCO2)cc1	79615677	DEPGRECQXBBZTK-ZDUSSCGKSA-N	317.307	3.525	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@]2(CCCN2Cc2ccccc2)C1	91361803	LECMSITUHGZUDO-IBGZPJMESA-N	316.445	3.662	0	50	DHAA	
Cc1ccc(C)c(C(=O)N2CC[C@@H](Cc3cccc(CO)c3)C2)c1	95387048	KPZRUWPRODRHDC-SFHVURJKSA-N	323.436	3.501	0	50	DHAA	
CC[C@@H](NC(=O)Nc1cn(CC)nc1C)c1nc(C)c(C)s1	96151504	KEFWFPJTZLALIN-GFCCVEGCSA-N	321.450	3.558	0	50	DHAA	
O=C(Cc1ccccc1)N[C@@H]1CCCc2c1[nH]c1ccccc21	169773699	QCTHKQTWXKOCHF-GOSISDBHSA-N	304.393	3.904	0	50	DHAA	
Cc1nc(C(F)(F)F)c(C[S@@](=O)c2ccoc2C)s1	189656964	STMIZZRNBJJRTF-LJQANCHMSA-N	309.334	3.680	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)Nc3cc([C@H]4C[C@@H]4C)n[nH]3)cc2c1C	194595884	BFXKDRZPHDFQGG-ZANVPECISA-N	308.385	3.884	0	50	DHAA	
CN(Cc1nc(Cl)ccc1Cl)[C@@H]1[C@H]2CCO[C@H]2C1(C)C	252511215	FAXDSRUDOPEUIA-OWYVNGRQSA-N	315.244	3.634	0	50	DHAA	
Cc1cc([C@H](C)NC(=O)N(C)C2CCC(CO)CC2)c(C)s1	305226180	VXXXQQOLSOEHNX-GRTSSRMGSA-N	324.490	3.618	0	50	DHAA	
CC[C@H](N[C@H](CO)Cc1ccc(F)cc1)c1ccccc1F	352910829	PIYVGEPVPSFHHI-YJBOKZPZSA-N	305.368	3.609	0	50	DHAA	
Cc1nc(CN2CCO[C@@H](c3ccc(F)cc3Cl)C2)c(C)o1	660311455	WJNIASXFVCSXKI-MRXNPFEDSA-N	324.783	3.657	0	50	DHAA	
C[C@H](NCc1ccc(SC2CCCCC2)o1)c1nncn1C	1506416233	FIOTWIPQRXPSLM-LBPRGKRZSA-N	320.462	3.684	0	50	DHAA	
CCc1c(C)noc1NC(=O)c1csc(-c2cccs2)n1	1529152674	NMTILSMUQMOQCF-UHFFFAOYSA-N	319.411	3.983	0	50	DHAA	
Cc1ccc2c(C)cc(N3CCC[C@@](C)(C(=O)O)C3)nc2c1C	1704315384	BMNVFFPTBCBTKG-LJQANCHMSA-N	312.413	3.851	0	50	DHAA	
CCOP(=O)(Cc1cnc2c(cnn2C(C)C)c1)OCC	1776004466	SBVFSUGCYZTVQL-UHFFFAOYSA-N	311.322	3.778	0	50	DHAA	
Oc1ncccc1-n1ccnc1-c1cnc(-c2ccccc2)s1	1857691564	QGFNHHZGMIWFSN-UHFFFAOYSA-N	320.377	3.763	0	50	DHAA	
O=C(Nc1nccc(-c2ccccn2)n1)c1ccc(Cl)s1	1873703554	KBNUTPZQCDLLCJ-UHFFFAOYSA-N	316.773	3.506	0	50	DHAA	
Fc1ccc(Cn2cc(OCC=C(Cl)Cl)cn2)cc1	1875327891	OOPOMRVQJFKKMV-UHFFFAOYSA-N	301.148	3.768	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3nc4ccccc4s3)C[C@H]21	2356160487	URKBNILFPPPMHP-IYOUNJFTSA-N	316.470	3.669	0	50	DHAA	
COc1ccc(C(=O)N[C@H](C)Cc2c[nH]c3ccccc23)cc1	75044	OFXZWDDMPDDQKS-CYBMUJFWSA-N	308.381	3.538	0	50	DHAA	biogenic
CCOC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1	239580	HJMSYYJLUNHYCB-LBPRGKRZSA-N	316.228	3.769	0	50	DHAA	
CC(=O)Nc1ccc([C@@H]2NN=C(c3ccc(C)cc3)S2)cc1	442019	ROJXXBJNYKBSGL-QGZVFWFLSA-N	311.410	3.650	0	50	DHAA	
CCOC(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21	4002582	FGFBIZHOWRUWAI-OUKQBFOZSA-N	306.365	3.770	0	50	DHAA	
CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C3CC3)nc21	20603976	OBKVUYFCPDEAHF-UHFFFAOYSA-N	311.357	3.850	0	50	DHAA	
O=C1NC(/C=C/c2ccccc2)=C[C@@H](/C=C\c2ccccc2)N1	22782059	KSDDVOYHMOJNND-WOZJGKICSA-N	302.377	3.979	0	50	DHAA	
CC(C)CN1CCC[C@H]1c1ccc(C(=O)Nc2cc[nH]n2)s1	23367739	HEGMTEVVMUDRHA-LBPRGKRZSA-N	318.446	3.516	0	50	DHAA	
Cc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1	61705665	YQZHTUZDSCIWGT-UHFFFAOYSA-N	305.425	3.799	0	50	DHAA	
CC(C)c1cc(N2CCC(C(F)(F)F)CC2)n2nccc2n1	72168308	IPSANYBMVYPECI-UHFFFAOYSA-N	312.339	3.631	0	50	DHAA	
CCN(C(=O)Nc1ccc(F)cc1C)[C@@H]1CCOC(C)(C)C1	97413235	XBLPCERPSHVVHW-CQSZACIVSA-N	308.397	3.946	0	50	DHAA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	103477119	CWSNMGQUGUMPII-MCPREKNCSA-N	309.409	3.912	0	50	DHAA	
CC(=O)n1cc(-c2c(O)oc3ccccc3c2=O)c2ccccc21	135723327	YQVXTSGQISEVDK-UHFFFAOYSA-N	319.316	3.780	0	50	DHAA	
CCOc1ccccc1-c1nnc(SC[C@H]2CC[C@@H](C)O2)o1	170608247	XBXBHKPWDBBEMX-VXGBXAGGSA-N	320.414	3.795	0	50	DHAA	
C[C@H]1[C@@H](c2ccccc2)CCN1C(=O)/C=C/c1cccc(C#N)c1	175718373	RFZAXTPLFSBZPF-LHZNOMQLSA-N	316.404	3.976	0	50	DHAA	
O=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)F)cc1	196360003	RLMBMDOYRXPSNB-UHFFFAOYSA-N	323.320	3.952	0	50	DHAA	
COc1c(F)cccc1CN1CCC([C@@H](C)N2CCCC2)CC1	216239915	MIGILEVIMVSYRG-OAHLLOKOSA-N	320.452	3.531	0	50	DHAA	
CSCc1cccc(NC(=O)N[C@@H]2CCC[C@H]3OCC[C@@H]23)c1	230157020	DXVXMRUAOZPYQG-ARFHVFGLSA-N	320.458	3.629	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1C(=O)CC(C)(C)CC(=O)O	237676075	ZKCAXQQVWPJSNS-OAHLLOKOSA-N	303.402	3.550	0	50	DHAA	
O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)[C@H]1CCNC1	237850768	BJXYCWXTDQNWHN-LBPRGKRZSA-N	318.779	3.694	0	50	DHAA	
CCC(CC)N(C(=O)c1cnccn1)[C@H]1CCCc2cccnc21	240668588	HNQDQMMNKRZKMY-KRWDZBQOSA-N	324.428	3.580	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc2c1OC(C)(C)C2)c1ccncc1	252500523	SXEUUEVSMZBKRH-LBPRGKRZSA-N	311.385	3.678	0	50	DHAA	
CCOCc1ccc(NC(=O)c2ccncc2C(F)(F)F)cc1	253398585	AJMZEIIWAPCXBJ-UHFFFAOYSA-N	324.302	3.889	0	50	DHAA	
O=C(NC1(c2ccccc2)CC1)N1CCC(c2ccncc2)CC1	426380126	PWFSNUAVXPOBEZ-UHFFFAOYSA-N	321.424	3.660	0	50	DHAA	
COc1ccc(-c2cnn([C@H]3CCCCO3)c2)c2cccnc12	426490348	SFXPWKVIAICDFU-QGZVFWFLSA-N	309.369	3.806	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)Nc1ccccc1SC	823056114	PIOAIUCYDNFLTC-CYBMUJFWSA-N	308.447	3.831	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@@H]1CC[C@H]1c1ccccc1	1776002565	RDHSQQAJHXTKPW-DOTOQJQBSA-N	306.369	3.631	0	50	DHAA	
O=C(O)c1cccc(-c2cncc(-c3cccc(C(=O)O)c3)c2)c1	1848350098	DMZIXVHACOAZQC-UHFFFAOYSA-N	319.316	3.812	0	50	DHAA	
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(F)c(F)c1	1857728916	FPFIZFHNKWZVSD-FDQGKXFDSA-N	323.383	3.661	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2scnc2C)C[C@H](C(C)C)O1	1857734989	BMMRVXCSKVZYCI-ZIAGYGMSSA-N	310.463	3.507	0	50	DHAA	
C[C@@H]1Cc2cc(F)ccc2CN1CCc1nc2ccccc2n1C	2325859238	RYURMBKAFLMKIX-CQSZACIVSA-N	323.415	3.702	0	50	DHAA	
CCC1=NO[C@H](CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)C1	2325865213	SJGZBHJXDWUULX-ACJLOTCBSA-N	314.429	3.688	0	50	DHAA	
N=[S@](=O)(c1ccc(-c2cc[nH]c3nccc2-3)cc1)C(F)F	2325873282	BGMYWGUZLHXIPN-NRFANRHFSA-N	307.325	3.810	0	50	DHAA	
CC(=O)Oc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1	49671	IURKIKPUKIPAKW-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccccc1	260526	CQKKJQWWSKZZKA-UHFFFAOYSA-N	303.383	3.740	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)c2cc(Br)ccc2O1	312908	KFKFQGCDFMGUCH-LBPRGKRZSA-N	303.155	3.890	0	50	DHAA	in-vitro
COc1cccc(-c2cc(C(=O)Nc3ccc(C)cc3)no2)c1	423703	FFACGRCBJLXBHC-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
O=C(NCc1ccccc1Cl)c1ccc(Br)o1	462212	QYYSOTGPGNSGQH-UHFFFAOYSA-N	314.566	3.626	0	50	DHAA	
O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1cccnc1	608388	NJPDUBIIOQUOPO-UHFFFAOYSA-N	322.364	3.724	0	50	DHAA	
CC(=O)Nc1ccccc1NC(=O)CSc1ccc(C)cc1	615786	URPCZMFZCQHPKT-UHFFFAOYSA-N	314.410	3.684	0	50	DHAA	
c1ccc2[nH]c(CCSCCc3nc4ccccc4[nH]3)nc2c1	2461387	UMAZYQXYRRZXQK-UHFFFAOYSA-N	322.437	3.958	0	50	DHAA	
CC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1Cl	6819435	QEPVYHVGKQKWGZ-GWCFXTLKSA-N	321.804	3.559	0	50	DHAA	
Cc1cc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)no1	8394520	SSMLEIPQQMKQMI-LBPRGKRZSA-N	302.374	3.687	0	50	DHAA	
Cc1cccc(C)c1NC(=O)c1nnn(-c2ccc(F)cc2)c1C	11690225	SDEHMNNXBRBTFW-UHFFFAOYSA-N	324.359	3.584	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	12138294	WLZQVKZGMWXGKV-UHFFFAOYSA-N	324.424	3.786	0	50	DHAA	
Cc1cc(NC(=O)[C@@H](C)Oc2cc(C)c(Cl)c(C)c2)no1	13744996	SRGSIDNPBRBEBP-LLVKDONJSA-N	308.765	3.659	0	50	DHAA	
Cc1cc(C)cc(OC[C@H](O)CNC(C)(C)CC(C)(C)C)c1	15724310	SUTOUUYYHLUZDJ-MRXNPFEDSA-N	307.478	3.848	0	50	DHAA	
Fc1ccccc1N1CCN([C@@H]2CCc3ccccc3C2)CC1	23283216	OZHRNZWCSBPWLW-GOSISDBHSA-N	310.416	3.505	0	50	DHAA	
Nc1c(C(=O)c2ccc(Br)cc2)[nH]c2ccccc12	34424328	AJGGGFYOHQZENL-UHFFFAOYSA-N	315.170	3.744	0	50	DHAA	
CC(=O)c1ccc(N2CCN(Cc3ccc(C)s3)CC2)cc1	55292200	UXJXYJYTBMUOBR-UHFFFAOYSA-N	314.454	3.581	0	50	DHAA	
Fc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)c(F)c1	55542915	YOZLJRNFLZGCSE-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CC(C)CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	72166274	IKTICHBCOIBYIN-UHFFFAOYSA-N	301.352	3.645	0	50	DHAA	
C[C@H]1[C@@H]2C[C@H]([C@H]([C@@H]3C(=O)[C@@H]4C[C@@H]3C(C)(C)[C@@H]4C)C2=O)C1(C)C	100760022	CTEHDPNSLFXLOZ-MNPHGKHUSA-N	302.458	3.981	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@H](C)c2c(C)n[nH]c2C)c1	131364570	OSOGJMWCFYWIMB-DYVFJYSZSA-N	311.429	3.802	0	50	DHAA	
CC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCC2	170610475	QEWKWVZYMGOBSC-UHFFFAOYSA-N	317.385	3.760	0	50	DHAA	
Cc1cc(F)c(Br)cc1NCc1cncs1	188887320	KINKLCCQFHQMRQ-UHFFFAOYSA-N	301.184	3.965	0	50	DHAA	
CCc1c(C(=O)N2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)[nH]c2ccccc12	216229837	PIDFLWGZCHBGDT-AZQPONJRSA-N	308.425	3.848	0	50	DHAA	
O=C(N[C@@H]1COC2(CCCC2)C1)c1ccc(C(F)(F)F)cc1	222698385	FNIHJRQLLWSVDK-ZDUSSCGKSA-N	313.319	3.537	0	50	DHAA	
COCCN(CC1CC1)C(=O)c1cccc(-c2ncccc2C)c1	299773377	GGDJQDLILIBSQI-UHFFFAOYSA-N	324.424	3.556	0	50	DHAA	
CCCn1nccc1NC(=O)N1CCCC[C@@H]1c1nccs1	299791430	FMJQYEVJSFKKDB-GFCCVEGCSA-N	319.434	3.509	0	50	DHAA	
CCc1onc(C)c1NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	328593591	MLNHTVCRNVBJKK-ZDUSSCGKSA-N	323.437	3.604	0	50	DHAA	
Cc1ccc(-c2cnn([C@H]3CCCCO3)c2)c(-n2cccn2)c1	426405745	PTSBYWXQADPBFJ-GOSISDBHSA-N	308.385	3.743	0	50	DHAA	
C[C@H]1CN(C(=O)c2cccc(-n3cccc3)c2)c2ccccc2O1	599878802	UWAYTJBOBQBDJO-HNNXBMFYSA-N	318.376	3.905	0	50	DHAA	
CO[C@H](C)c1nnc(NC(=O)c2ccc(CC(C)C)cc2)s1	1529168093	XCHBPDYTENXVCM-LLVKDONJSA-N	319.430	3.696	0	50	DHAA	
Cc1ccc2cc(-c3nccn3C[C@H]3CCCCO3)c(O)nc2c1	1857704380	PLCGFLQDRKMWGT-OAHLLOKOSA-N	323.396	3.681	0	50	DHAA	
O=C(NCC1CC2(CC2)C1)Nc1cccc(OC(F)(F)F)c1	2325872314	RKEMUWFMKJMQPC-UHFFFAOYSA-N	314.307	3.897	0	50	DHAA	
Oc1nc(SCc2nc3ccccc3[nH]2)nc2ccccc12	82673	CRUWVDWLJKRFGM-UHFFFAOYSA-N	308.366	3.504	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2ccc3sc(C)nc3c2)cc1	124136	DPAVMIWMJOGGQP-UHFFFAOYSA-N	318.423	3.714	0	50	DHAA	
Fc1ccc(-c2nnn(Cc3ccc(Cl)c(Cl)c3)n2)cc1	170579	XGUQGDHITKVSIG-UHFFFAOYSA-N	323.158	3.834	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2OC)cc1Cl	447497	YULDMOWCTKBAPK-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COc1c(Cl)cc(C(=O)NCc2ccco2)cc1Cl	452762	MKNNBISXCGHDOC-UHFFFAOYSA-N	300.141	3.525	0	50	DHAA	
O=C1S[C@@H](Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1	974164	QVTLFMPTGMFIHS-CYBMUJFWSA-N	318.785	3.978	0	50	DHAA	
O=C(NC1CCCCC1)N1CCN(c2ccccc2Cl)CC1	1054592	MZZSQPIRVIUDFP-UHFFFAOYSA-N	321.852	3.504	0	50	DHAA	
Clc1cc(Br)ccc1OCCN1CCCC1	4845488	ZLZMEAHRGLPSSZ-UHFFFAOYSA-N	304.615	3.577	0	50	DHAA	
O=C(C[C@@H](C(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1	5344491	XAKDDFGMUSJFHS-CQSZACIVSA-N	306.720	3.920	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1	6313197	QPHGBSIXMFYYMU-UHFFFAOYSA-N	306.724	3.690	0	50	DHAA	
OC[C@]1(CCc2ccccc2)CCCN(C2CCSCC2)C1	11874365	YDWCHTKKVJOSDX-IBGZPJMESA-N	319.514	3.589	0	50	DHAA	
Cc1ccccc1[C@@H](CC(=O)N1CCC(O)CC1)c1ccccc1	12439502	IICIKMPGSDHRID-FQEVSTJZSA-N	323.436	3.500	0	50	DHAA	
Cc1ccc2oc(C(=O)N(C)CCC3CCOCC3)c(C)c2c1	15062259	BKLJPAOZANZQMT-UHFFFAOYSA-N	315.413	3.938	0	50	DHAA	
COc1ccccc1N1CCN(Cc2ccccc2Cl)CC1	55544016	MFOFKWWHTCTFKD-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
COc1ccc(NCCCN2CCCCC2)c2c1CCCC2	59719280	QKVNJFRBBYZNJW-UHFFFAOYSA-N	302.462	3.862	0	50	DHAA	
Cn1ccnc1-c1nccn1-c1cc(-c2ccccc2)ccc1O	77285822	IVWVGLYQJODYJG-UHFFFAOYSA-N	316.364	3.645	0	50	DHAA	
CCOC(=O)N1CCCC[C@@H](Nc2nc3ccccc3s2)C1	82135036	ZWJGJCNXTRZFNO-GFCCVEGCSA-N	319.430	3.719	0	50	DHAA	
Cc1ccc(Cn2cc(-c3ccc([C@@H](C)N(C)C)cc3)nn2)cc1	92038613	MRGGWJCQUFDSAW-MRXNPFEDSA-N	320.440	3.924	0	50	DHAA	
COc1ccccc1-n1nc(-c2csc(C)n2)nc1C1CC1	95370788	KYDARVZZWIOWRT-UHFFFAOYSA-N	312.398	3.585	0	50	DHAA	
O=C(Nc1nnc(/C=C/c2ccco2)s1)C1[C@H]2CCCC[C@H]12	152576846	VCSUILHFFPRRIT-BRQSLIGTSA-N	315.398	3.676	0	50	DHAA	
COc1cccc(-c2noc(CCC(=O)c3ccccc3)n2)c1	174857088	ZDTHTEURRTUHKT-UHFFFAOYSA-N	308.337	3.561	0	50	DHAA	
CCC[C@H](CNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1	238950524	YMVGSAHCPGFRPV-BRWVUGGUSA-N	317.429	3.578	0	50	DHAA	
CC(C)(C)N(Cc1ccccn1)C(=O)[C@@H]1CCCc2cccnc21	241316881	LVRDWPQNZNNIEZ-QGZVFWFLSA-N	323.440	3.724	0	50	DHAA	
CCC(CC)n1nc(C)cc1C(=O)N1C[C@H]2CCCCC[C@H]21	252527530	CUPFPULXTITWIA-GDBMZVCRSA-N	303.450	3.957	0	50	DHAA	
CO[C@H](c1ccccc1)c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1	299746328	WRMWCBYZKCSHJJ-ZNMIVQPWSA-N	316.401	3.724	0	50	DHAA	
COc1cccc(CCC(=O)N[C@H](c2ncccc2C)C2CC2)c1	299769138	NPHYFADPWGSAST-FQEVSTJZSA-N	324.424	3.599	0	50	DHAA	
Nc1ncnc(N2CCC[C@@H]2c2ccc(Cl)cc2)c1Cl	302793897	NMIKUOMWWKXDMY-LLVKDONJSA-N	309.200	3.707	0	50	DHAA	
CC[C@H](NC(=O)NCc1nc2ccc(C)cc2[nH]1)c1ccccc1	341058509	VGLPWXNELDHKSK-HNNXBMFYSA-N	322.412	3.822	0	50	DHAA	
CCC1(CC)CCCN(C(=O)Nc2ccc(C3CC3)nn2)CC1	347582988	ZIKJXQCAZBSRPA-UHFFFAOYSA-N	316.449	4.178	0	50	DHAA	
c1ccc2c(CN[C@H]3CCCO[C@@H]3c3ccncc3)coc2c1	351546305	YRBAONFTBIFRJQ-PKOBYXMFSA-N	308.381	3.838	0	50	DHAA	
O=C(c1coc(C2CCCCC2)n1)N1CCC[C@@H]1[C@H]1CCCO1	408085545	APPVQFQEXLXJJX-HZPDHXFCSA-N	318.417	3.506	0	50	DHAA	
Cc1cc(CN2CCC[C@H](CCC(=O)O)C2)cc2cccnc12	901552370	NVQCPTPJIPHVHK-OAHLLOKOSA-N	312.413	3.620	0	50	DHAA	
Cc1ccc([C@H](C)CCNCc2ccc3nsnc3c2)o1	952861017	BKRVKOOJEWLWIT-LLVKDONJSA-N	301.415	3.876	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](C1CC1)N(C(=O)CC(C)C)CC2	952993302	WSFLMQAYUGLBCR-IBGZPJMESA-N	317.429	3.586	0	50	DHAA	
Cc1ncoc1-c1nnc(COc2ccc(C(C)(C)C)cc2)o1	1322366977	BUPWRTYPFKUEBP-UHFFFAOYSA-N	313.357	3.910	0	50	DHAA	
C=CC(=O)N[C@H](Cc1ccccc1)c1nc2ccccc2s1	1338394634	OLOHJQLLRBUFSR-OAHLLOKOSA-N	308.406	3.882	0	50	DHAA	
CCCSCc1nnc2sc(/C=C/c3ccccc3)nn12	1775972204	OETINPRVLONCCD-CMDGGOBGSA-N	316.455	3.999	0	50	DHAA	
c1ccc(CNc2ccnc(NC3C[C@@H]4CC[C@H](C3)O4)c2)cc1	1875311275	SHGDNKXVQNLSGP-AYHJJNSGSA-N	309.413	3.816	0	50	DHAA	
CO[C@@H](C)Cn1ccnc1-c1ccc(-c2ccc(F)cn2)cc1	2356144793	MHVUHSCTZKTSGM-ZDUSSCGKSA-N	311.360	3.786	0	50	DHAA	
CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1	52151	OVFDQURMTNAKDH-UHFFFAOYSA-N	302.424	3.786	0	50	DHAA	
FC(F)(F)c1ccc(Cl)c(I)c1	159782	SSLWFPKNYZEOTH-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
O=C(Nc1ccccc1NC(=O)c1cccs1)c1ccco1	412005	JYXBQYVPLWOROB-UHFFFAOYSA-N	312.350	3.846	0	50	DHAA	
CCOC(=O)c1c(C)n(CC(C)C)c2ccc(OC(C)=O)cc12	522979	KAIJNFNVBSHWHO-UHFFFAOYSA-N	317.385	3.708	0	50	DHAA	
CCCn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21	572347	VARMRXXNNILWPS-HNNXBMFYSA-N	319.408	3.967	0	50	DHAA	
Cc1c(C(=O)O)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2	4839354	SBVLDNWAHAPWMD-SECBINFHSA-N	303.745	3.587	0	50	DHAA	
O=C(CCNc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1	6815704	HYCXZIDMCKWICX-UHFFFAOYSA-N	317.772	3.796	0	50	DHAA	
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)cnc23)cc1	8730751	RHMLYXNBFFPSHN-UHFFFAOYSA-N	316.364	3.654	0	50	DHAA	
O=C(NCCc1ccccc1)c1ccc(CN2CCCCC2)cc1	10313790	YOFARXNCYRVAHJ-UHFFFAOYSA-N	322.452	3.645	0	50	DHAA	
Cc1cc(S[C@H](C)C(=O)N2CCCC2)nc2ccccc12	11907442	ACTFAAJQCUMUCN-CYBMUJFWSA-N	300.427	3.646	0	50	DHAA	
CCn1ccnc1CN1CCC[C@H](CCc2ccccc2F)C1	12303112	UHXWQVSISAVKEC-MRXNPFEDSA-N	315.436	3.887	0	50	DHAA	
CCc1noc(C)c1C(=O)NCc1ccc(Cl)c(Cl)c1	13327664	PDUJUZJMJQWJFS-UHFFFAOYSA-N	313.184	3.782	0	50	DHAA	
CCCc1cc(C(=O)N2CCN(c3ccccc3)CC2)cs1	13331601	ACCQGRIBOJZXGM-UHFFFAOYSA-N	314.454	3.663	0	50	DHAA	
O=C1CCCc2nc(Nc3cccc(C(F)(F)F)c3)ncc21	16626410	GNGCMRJKOOHKLT-UHFFFAOYSA-N	307.275	3.758	0	50	DHAA	
CCC(=O)NCc1cccc(-c2cccc(-c3cc[nH]n3)c2)c1	20601062	PAKSJUBDIALYNJ-UHFFFAOYSA-N	305.381	3.770	0	50	DHAA	
CCCc1cc([C@@H]2CCCN2C(=O)c2cc(C(C)C)no2)no1	21719192	NXDUHEIILSXPSB-HNNXBMFYSA-N	317.389	3.716	0	50	DHAA	
Cc1cc(N(C)C)n2nc(-c3cccc(Cl)c3)c(C)c2n1	40216707	KUXVHJPBJYCGQA-UHFFFAOYSA-N	300.793	3.733	0	50	DHAA	
CC(C)(C)OC(=O)NC[C@H](C(=O)O)c1cccc2ccccc12	44831593	CBFFDJYYWUYODE-HNNXBMFYSA-N	315.369	3.533	0	50	DHAA	
Cc1ccc(-c2cc(O)c3c(c2)CN(CCF)CCO3)s1	67872565	LOIFVRZHRKNDLU-UHFFFAOYSA-N	307.390	3.593	0	50	DHAA	
CN(C)CC(C)(C)Cn1cnc(-c2ccccc2)c1-c1ncc[nH]1	67895482	RGRYKFBXJADEMV-UHFFFAOYSA-N	323.444	3.528	0	50	DHAA	
Cc1noc(C)c1C(=O)N1CCCC[C@H]1c1ccc(F)cc1	77389861	VBFSJKBGINYSET-HNNXBMFYSA-N	302.349	3.798	0	50	DHAA	
O=C(c1cc2c(s1)CCCC2)N1CCC[C@@H]1c1cccnc1	78568122	PIZRKPGZJUPXBK-OAHLLOKOSA-N	312.438	3.999	0	50	DHAA	
Cc1nc(-c2c(-c3ccccc3)ncn2[C@H](C)CC(=O)O)co1	91624619	SEZYTAMIHUGVDL-LLVKDONJSA-N	311.341	3.549	0	50	DHAA	
CCN1CCCC[C@H]1C(=O)NCc1cccc(-c2ccccc2)c1	97660347	XFUGBCSXSXBGSI-FQEVSTJZSA-N	322.452	3.844	0	50	DHAA	
CC(C)n1nccc1C(=O)N1CCCCC[C@@H]1c1ccncc1	151153707	LNCWSSCEOVXZMU-MRXNPFEDSA-N	312.417	3.617	0	50	DHAA	
O=C(Nc1ccncn1)N1CCC[C@H]1CCC1CCCCC1	194198077	RYTZRUYBJJQMSY-HNNXBMFYSA-N	302.422	3.833	0	50	DHAA	
CC[C@@H](C(=O)N1CCC(c2cc(C)n[nH]2)CC1)c1ccccc1	272061808	GLIJCZBBKDFITI-QGZVFWFLSA-N	311.429	3.618	0	50	DHAA	
CCc1cccnc1NC(=O)[C@H](C)[C@@H]1OCCc2sccc21	295153896	CIMPTZWTLXNXKC-ABAIWWIYSA-N	316.426	3.594	0	50	DHAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)c1cn(C)c2ccccc12	349467582	YOXJGDDTCIZSET-UHFFFAOYSA-N	322.364	3.746	0	50	DHAA	
CCO[C@@H]1CCN(C(=O)c2csc3ccccc23)C[C@@H]1C	408519873	JQSKMSYPMWPJIS-SWLSCSKDSA-N	303.427	3.788	0	50	DHAA	
Cc1cnc(CN2CCC[C@@H](c3ccc(Cl)cc3)C2)cn1	670457154	OJNXKSGRPZSLRV-OAHLLOKOSA-N	301.821	3.818	0	50	DHAA	
Cc1cccc2oc(C(=O)N3Cc4c[nH]nc4CC(C)(C)C3)cc12	826800558	FPLHWYLAPUCQRN-UHFFFAOYSA-N	323.396	3.689	0	50	DHAA	
CCCC[C@@H]1CN(c2ccc(C(C)=O)cn2)C[C@H](C(C)C)O1	1875251335	ZBTJBUKVLBPBDM-IAGOWNOFSA-N	304.434	3.704	0	50	DHAA	
Cc1cccc(Nc2nc(N3CCCCC3)ncc2F)c1C	187059	KUIFGZDOYYNCQN-UHFFFAOYSA-N	300.381	3.966	0	50	DHAA	
CC1CCN(C(=O)CSc2nc3ccccc3s2)CC1	613510	HLGPUFKDFOYUIF-UHFFFAOYSA-N	306.456	3.647	0	50	DHAA	
C1CCN(C2CCN(C3C4CC5CC(C4)CC3C5)CC2)CC1	1225366	ZCVLAQREBUBJNZ-UHFFFAOYSA-N	302.506	3.761	0	50	DHAA	
Cc1ccccc1-n1ncc(C(=O)c2ccc(Cl)cc2)c1N	2522175	VQROCVVBADQEIR-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
CCCCn1c(S)nnc1-c1ccc(Br)cc1	2853396	NJLDJJAZQPWBCM-UHFFFAOYSA-N	312.236	3.796	0	50	DHAA	
CSc1nc(=O)n(-c2ccc3ccccc3c2)c(C)c1C(C)=O	3149830	DPYCGEFBTFLAFK-UHFFFAOYSA-N	324.405	3.619	0	50	DHAA	
CC(=O)[C@@H](C)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1	5729964	PHMNRRVOPYEBQP-GFCCVEGCSA-N	324.332	3.522	0	50	DHAA	biogenic
Fc1cccc(Cl)c1Cc1nnc(S)n1Cc1ccco1	6402261	JAQSKKLJLBVRIS-UHFFFAOYSA-N	323.780	3.591	0	50	DHAA	
Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)s2)CC1	7185217	QBJQAYHKICFLDS-UHFFFAOYSA-N	320.845	3.672	0	50	DHAA	
Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)no1	8745288	UXWVECKQWRNNLU-UHFFFAOYSA-N	317.345	3.806	0	50	DHAA	
CCOc1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1	10295045	GTPMTOFNIJDVJC-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
Fc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1	55543829	KJGYMEYXTIZAAK-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
Cc1ccc(CN2CC[C@@H](c3sccc3C)[C@H](O)C2)cc1	65397216	BZJHGGDLIBUFQF-IAGOWNOFSA-N	301.455	3.715	0	50	DHAA	
Cc1ccccc1[C@H](C)NC(=O)c1ccc(Cn2ccnc2)cc1	72437486	CMWQLZHTNPBFKN-INIZCTEOSA-N	319.408	3.731	0	50	DHAA	
O=C(c1cnn2ccccc12)N1CCCCC[C@@H]1c1ccco1	91493331	GLYOZUHMIMRUOP-MRXNPFEDSA-N	309.369	3.685	0	50	DHAA	
Cc1cc(OCCN2CCCCC2)c2c(c1C)C(=O)CCC2	96028069	DQRBIEGNVKBVTB-UHFFFAOYSA-N	301.430	3.687	0	50	DHAA	
C1CCN(CCCC2CCN(c3nnc(C4CC4)s3)CC2)C1	129691186	FMMNRFWQZVMXDP-UHFFFAOYSA-N	320.506	3.508	0	50	DHAA	
Cc1noc(C)c1CN1CCCC[C@@H]1c1nc2ccccc2[nH]1	215273197	RHVONDIVKDWGOS-QGZVFWFLSA-N	310.401	3.895	0	50	DHAA	
Nc1ccc(F)cc1NC(=O)c1csc(-c2ccccc2)n1	238005952	KRCOJZJCBHKCTR-UHFFFAOYSA-N	313.357	3.784	0	50	DHAA	
FCc1ccc(Br)cc1I	238691922	VGQSHSIFGJGCCV-UHFFFAOYSA-N	314.923	3.523	0	50	DHAA	
Cc1nc(CO[C@@H]2CCN([C@@H](C)c3ccccc3F)C2)cs1	241132955	JNOQCLPXZHBYEZ-SWLSCSKDSA-N	320.433	3.943	0	50	DHAA	
C[C@@H](SCCN(C)C)c1nnc(-c2cccc(F)c2)s1	241644280	PPRFYQMFMPYVFU-SNVBAGLBSA-N	311.451	3.700	0	50	DHAA	
COc1ccccc1[C@H](Nc1ncc(C)c(C)n1)c1ccccn1	253417058	BBXJVEVTFDLVPD-SFHVURJKSA-N	320.396	3.699	0	50	DHAA	
CC(C)[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCC[C@H]1O)c1ccccc1	456110184	DTBGJRJFQXYLGT-MANSERQUSA-N	315.457	3.578	0	50	DHAA	
COC[C@H](N[C@H](C)c1cn(C(C)C)nn1)c1cccc(Cl)c1	926440341	XIRJNJHFCVXJPZ-WBMJQRKESA-N	322.840	3.551	0	50	DHAA	
Nc1cc(C(=O)N2CCCC2)cc([C@@H]2C[C@H]2c2ccccc2)c1	952881124	YIORECCHZYNHDM-OALUTQOASA-N	306.409	3.776	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2)n[nH]1	1264729752	DOZIVXVORFEAAP-SJORKVTESA-N	318.380	3.522	0	50	DHAA	
Cc1ccc2[nH]c(CN3CC[C@](O)(C4CC4)[C@@H](C)C3)c(C)c2c1	1565527051	BSXXQHAVPCHBGH-VBKZILBWSA-N	312.457	3.768	0	50	DHAA	
Cc1[nH]nc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)c1Cl	1772817014	DOWUFMFAWLXYFA-VIFPVBQESA-N	314.776	3.548	0	50	DHAA	
NC(=O)Cc1ccc(-c2cccc([C@H](F)C(F)(F)F)c2)cc1	1875342585	YQHJRGDYJJMPIN-HNNXBMFYSA-N	311.278	3.954	0	50	DHAA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cccc(Cl)c1	181958	PJZAVYMQTBQPOA-HNNXBMFYSA-N	319.744	3.638	0	50	DHAA	
FC(F)(F)c1cccc(N2CCN(Cc3ccoc3)CC2)c1	200298	GIKIGLANZFTAQV-UHFFFAOYSA-N	310.319	3.621	0	50	DHAA	
CC(=O)N[C@H](c1ccco1)c1c(OC(C)=O)ccc2ccccc12	209833	QVAINHDIURUZBY-LJQANCHMSA-N	323.348	3.584	0	50	DHAA	
CC(=O)c1ccc(N2CCN(C/C=C/c3ccccc3)CC2)cc1	214346	SCUMAIOBGWUIBB-VMPITWQZSA-N	320.436	3.725	0	50	DHAA	
CC1CCN(C[C@H](O)COC2CCC(C(C)(C)C)CC2)CC1	448352	SYQCMWPYFILWCG-ADKAHSJRSA-N	311.510	3.701	0	50	DHAA	
CC(=O)N1N=C(C)C[C@H]1c1ccc(OCc2ccccc2)cc1	551911	SVCQIHGDPBGLNN-IBGZPJMESA-N	308.381	3.935	0	50	DHAA	
Cc1ccccc1CN(c1cccc(C)c1C)S(C)(=O)=O	571885	ALHCHHZZUUGDTP-UHFFFAOYSA-N	303.427	3.578	0	50	DHAA	
Cc1cccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)c1	1773725	BLSYXXBTQASBNP-UHFFFAOYSA-N	313.353	3.521	0	50	DHAA	
C[C@H](NC(=O)NC(C(F)(F)F)C(F)(F)F)c1ccccc1	2478856	HKPXXXXTNPOBAD-ZETCQYMHSA-N	314.229	3.540	0	50	DHAA	biogenic
COc1ccc(CCC(=O)NC2C3CC4CC(C3)CC2C4)cc1	7037240	IDCUDCBVXPHNGH-UHFFFAOYSA-N	313.441	3.569	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(OC[C@H]2CCCO2)cc1	8160365	MKOXBVIZSMXVHL-QGZVFWFLSA-N	311.381	3.805	0	50	DHAA	
CCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O	8739236	HXUSWWAXCBJMRR-UHFFFAOYSA-N	301.777	3.522	0	50	DHAA	
COc1cc(NC(=O)Nc2cnc3ccccc3c2)cc(OC)c1	9874690	PMKIWFWGIOWDCC-UHFFFAOYSA-N	323.352	3.896	0	50	DHAA	
Cc1oc(-c2ccco2)nc1CN(C)[C@@H](C)c1nccs1	12112102	HISUFIZNUNWXLA-JTQLQIEISA-N	303.387	3.893	0	50	DHAA	
C[C@H](NC(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl	13329845	UZKNTQHUVLFRCT-ONGXEEELSA-N	317.216	3.533	0	50	DHAA	
CC(C)CN1CCOc2c(O)cc(-c3cccs3)cc2C1	14964689	KUIMSAPCONXTRC-UHFFFAOYSA-N	303.427	3.971	0	50	DHAA	
CCc1cc(C(=O)N2CCN(c3ccccc3C)CC2)cs1	16606015	SSFLSRVHFGDDGM-UHFFFAOYSA-N	314.454	3.581	0	50	DHAA	
O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccnc1	23549908	IHBQZWDDCXUEOB-UHFFFAOYSA-N	314.348	3.649	0	50	DHAA	
Cc1ccccc1-c1ccccc1C(=O)NC[C@H]1CCCN(C)C1	67742160	WTULYTLDLHBBGN-QGZVFWFLSA-N	322.452	3.734	0	50	DHAA	
C[C@H](c1ccccc1)n1cnnc1Cc1c[nH]c2ccccc12	67757322	OFPHIHSWCQIMLQ-CQSZACIVSA-N	302.381	3.960	0	50	DHAA	
Cc1cc(CN2CCCN(Cc3ccc(F)cc3)CC2)oc1C	72154058	CKDPJAQKBNPFDD-UHFFFAOYSA-N	316.420	3.743	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)Nc1cc(F)ccc1C	77427595	GHAIXMFZERMOHK-HNNXBMFYSA-N	308.397	3.947	0	50	DHAA	
COCC[C@@H]1CCCCN1C(=O)Nc1ccccc1C1CC1	95530980	IFTCEPDPTZHRIO-HNNXBMFYSA-N	302.418	3.987	0	50	DHAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)c1cnn(CC)c1C	97505451	NHUNQMDMXAYMLL-KRWDZBQOSA-N	314.433	3.610	0	50	DHAA	
C[C@H](Cn1nc(-c2ccccc2F)ccc1=O)c1ccccc1	128719586	QBDHLCJIHAOQSE-CQSZACIVSA-N	308.356	3.853	0	50	DHAA	
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1cc2c(s1)CCC2	162709006	PYXUAXXOPQQTAW-UHFFFAOYSA-N	309.394	3.879	0	50	DHAA	
Cc1cc(C)cc([C@@H]2CCCN2C(=O)c2ccc3[nH]nnc3c2)c1	170626788	RSIMUGBWABCPKY-SFHVURJKSA-N	320.396	3.552	0	50	DHAA	
Cc1cccc2c1CCN2C(=O)CCCc1nc2ccccc2[nH]1	195278522	DSNDEWYDLQZJAB-UHFFFAOYSA-N	319.408	3.783	0	50	DHAA	
Cn1cnc2cc(CNc3ncc(C(F)(F)F)s3)ccc21	252499872	SHMYGNGRWZUCQG-UHFFFAOYSA-N	312.320	3.661	0	50	DHAA	
Cc1noc(C)c1NC(=O)N[C@@H]1CCc2c(Cl)cccc21	264037528	JBNWOBWVENDFOP-CYBMUJFWSA-N	305.765	3.754	0	50	DHAA	
CC(C)[C@H](C)Sc1nc(O)c2cnn(-c3ccccc3)c2n1	301216691	YQWYBHKOCDDYOC-NSHDSACASA-N	314.414	3.658	0	50	DHAA	
CC[C@](C)(NC(=O)c1[nH]ccc1C1CC1)c1nc(C)cs1	457583419	ABNSUPWZYGXAAX-INIZCTEOSA-N	303.431	3.712	0	50	DHAA	
CCCC[C@H](c1cccnc1)n1cnc2c(F)cccc2c1=O	584891296	HEEUBBMOBHYFLQ-MRXNPFEDSA-N	311.360	3.710	0	50	DHAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1cc(C(F)F)[nH]n1	820996455	VVDWCSGVWPZMGE-NSHDSACASA-N	321.371	3.834	0	50	DHAA	
Clc1ccc2nc(N3CCC[C@@H]3c3ccon3)cnc2c1	1775989984	HMHWYWSUZUTYBQ-CQSZACIVSA-N	300.749	3.613	0	50	DHAA	
O=C(Cc1cccc(F)c1)Nc1nn(CC2CC2)c2ccccc12	1875248070	WQHKONJCUYDWRN-UHFFFAOYSA-N	323.371	3.767	0	50	DHAA	
Cc1cc(N(C)Cc2nc(C)c3ccccc3n2)nc(C(C)C)n1	2325739323	RMNSYHKFEGAXGT-UHFFFAOYSA-N	321.428	3.796	0	50	DHAA	
Cc1cc2c(c(-c3nnc(COCc4ccccc4)o3)c1)OCC2	2325777120	DPKOXDSWDXKTEO-UHFFFAOYSA-N	322.364	3.697	0	50	DHAA	
O[C@H](CN=c1c(F)c[nH]cc1Cl)c1ccc2ccccc2c1	2325855078	HAVYGTLLMTYZRA-MRXNPFEDSA-N	316.763	3.595	0	50	DHAA	
Cc1ccc(C(=O)NCc2ccccc2)cc1Br	45953	MYPXIAZQOJNYND-UHFFFAOYSA-N	304.187	3.688	0	50	DHAA	
CC(C)c1nc2ccccc2n1C(=O)c1ccccc1C(=O)O	202681	BBGQPPVLFOWBAH-UHFFFAOYSA-N	308.337	3.546	0	50	DHAA	
CC(=O)N1N=C(c2ccncc2)OC12CCC(C(C)(C)C)CC2	204699	WUWVGHSWJHRGFA-UHFFFAOYSA-N	315.417	3.555	0	50	DHAA	
COc1cccc(NC(=O)COc2c(C)cc(C)cc2Cl)c1	373698	SNZPYEKCZZPFBT-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CC(C)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1	608541	NEISJQVSFGMVLZ-QGZVFWFLSA-N	309.365	3.530	0	50	DHAA	
COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C	2485501	TYXVKJFVMFVWGF-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCCCCC2)c1	4165014	HQISKTKZYSOASU-KRWDZBQOSA-N	305.462	3.734	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl	4990575	SUEJGYILKDAFBF-UWVGGRQHSA-N	316.184	3.823	0	50	DHAA	
O=C(CCC(F)(F)F)N[C@@H]1CCCN(C2CCCCCC2)C1	12112356	DDIADLZHNQSJKT-CYBMUJFWSA-N	320.399	3.632	0	50	DHAA	
C[C@H]1CN(CCCOc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1	16247091	OXVPDCJLDRLJJL-IYBDPMFKSA-N	305.462	3.862	0	50	DHAA	
CC[C@@H](C)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1	16607447	YPHIMNIUUAKASO-LLVKDONJSA-N	311.341	3.981	0	50	DHAA	
Cc1cc(O)c2cc(C(=O)Nc3ccc(F)cc3F)ccc2n1	16625726	BIIRWFLLUDQRDF-UHFFFAOYSA-N	314.291	3.779	0	50	DHAA	
CC[C@]1(c2ccccc2)NC(=S)N(c2cccc(C)c2C)N1	18276209	GEEWVEUUFRCQEK-SFHVURJKSA-N	311.454	3.766	0	50	DHAA	
C[C@@H](CCN1CCN(Cc2ccccc2)CC1)c1ccccc1	19634470	NMGYYUQHEIXWFP-IBGZPJMESA-N	308.469	3.998	0	50	DHAA	
COc1ccc(CNc2ccc(C(F)(F)F)cn2)cc1OC	22077528	OYVXNHBFRXDXFG-UHFFFAOYSA-N	312.291	3.730	0	50	DHAA	
COc1nccnc1-c1ccccc1-c1nc2ccccc2o1	65533374	VBOFHISOFIKDGQ-UHFFFAOYSA-N	303.321	3.960	0	50	DHAA	
CCCCN(C(=O)c1cnc(-c2cnn(C)c2)s1)[C@@H](C)CC	112168793	DXVFFFFGYKMFPW-LBPRGKRZSA-N	320.462	3.584	0	50	DHAA	
COc1cccc(C2=NO[C@H](c3nc(C4CCCC4)no3)C2)c1	193166222	CXSQOCYWIQZVIL-HNNXBMFYSA-N	313.357	3.602	0	50	DHAA	
O=C([C@@H]1CC=CCC1)N1CCC(Oc2ccc(F)cc2F)CC1	193499056	RQGZDOUORSGCFS-CYBMUJFWSA-N	321.367	3.691	0	50	DHAA	
CS(=O)(=O)c1cccc(-c2csc(-c3ccsc3)n2)c1	225455210	IENYPPDYJZLUPZ-UHFFFAOYSA-N	321.448	3.942	0	50	DHAA	
C[C@](NC(=O)c1ccc(C2CCCCC2)cc1)(C(=O)O)C1CC1	237455757	PYHRWSVPWIVHSV-LJQANCHMSA-N	315.413	3.717	0	50	DHAA	
CC(C)(C)C1CCN(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1	252508013	XAGHWVJKRJRIAS-UHFFFAOYSA-N	318.505	3.992	0	50	DHAA	
Cc1nc(C(C)C)oc1C(=O)N1CCCc2cc(F)cc(F)c21	298256020	FFPPDFFRSSGPJO-UHFFFAOYSA-N	320.339	3.978	0	50	DHAA	
O=C(N[C@@H]1CC[C@@H](c2ccccc2F)C1)c1ocnc1C1CC1	367981787	DREIVVIFKIYDPL-CHWSQXEVSA-N	314.360	3.757	0	50	DHAA	
CCO[C@H]1CCN(C(=O)c2csc3ccccc23)C[C@@H]1C	408519876	JQSKMSYPMWPJIS-WFASDCNBSA-N	303.427	3.788	0	50	DHAA	
COc1cc(NC(=O)c2ccn(-c3ccccc3)n2)c(C)cc1C	478577447	SZSZOSWAMGBYQC-UHFFFAOYSA-N	321.380	3.750	0	50	DHAA	
Cc1cc(F)ccc1N1CCC(NCC[C@H]2CCCOC2)CC1	534667430	MXHFBRHVKQKPMU-MRXNPFEDSA-N	320.452	3.509	0	50	DHAA	
CC(C)C[C@H](C)n1nccc1NC(=O)NC[C@@]1(C)CC1(F)F	666678140	WYUVHVPXIOWMPK-SMDDNHRTSA-N	314.380	3.657	0	50	DHAA	
CC(C)n1ccc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc21	888105513	HAXJIRGZEGWWDF-GOSISDBHSA-N	322.408	3.686	0	50	DHAA	
Cc1noc(C(C)C)c1NC(=O)c1cccc(OC(C)(C)C)n1	928780430	NHAOMWFYRSBAIA-UHFFFAOYSA-N	317.389	3.931	0	50	DHAA	
CC[C@H](Cn1ccnc1)NCc1c(OC)ccc2ccccc12	952976807	IERSHQLVJOBFED-MRXNPFEDSA-N	309.413	3.613	0	50	DHAA	
CCn1nc(C)cc1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C	1875261121	OQEZEJGJLJDVRA-NVXWUHKLSA-N	311.429	3.620	0	50	DHAA	
Cc1c(C(=O)N2CC[C@@H](C3CCCC3)C2)[nH]c2c1CCCC2	1875342857	KJTFOVCCNTZBDL-OAHLLOKOSA-N	300.446	3.854	0	50	DHAA	
CCc1nc([C@@H](C)Cc2cnc[nH]2)n(-c2ccc(Cl)cc2)n1	1875347640	AOYVZSCYYULGKE-NSHDSACASA-N	315.808	3.552	0	50	DHAA	
Cc1cc(CN2CC(c3ccccc3)C2)ccc1-n1ccnc1	2325856538	UKEARQXZROQGRS-UHFFFAOYSA-N	303.409	3.780	0	50	DHAA	
O[C@@H](CNc1ccccc1)COc1ccc(Cl)cc1Cl	72765	GGYVXNVTAFGTDX-ZDUSSCGKSA-N	312.196	3.845	0	50	DHAA	
O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccs1	127519	PGBIGCYIHODPPT-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
Cc1ccc(C[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]2C)cc1	259412	VTAWQGRYTHWZEP-SJLPKXTDSA-N	321.420	3.980	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1OC	374540	AWIQNIBWMSWJAV-UHFFFAOYSA-N	323.295	3.558	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)C[C@@H](C)O1	396875	YKJBODNDQOEPBI-RKDXNWHRSA-N	303.189	3.635	0	50	DHAA	
COC(=O)c1ccccc1OC(=O)Nc1ccc(SC)cc1	402038	LTBWTGLLBFDREL-UHFFFAOYSA-N	317.366	3.806	0	50	DHAA	
C[C@@H](NC(=O)NC(=O)c1cccc(Cl)c1)c1ccccc1	450873	NOFARLVBAARHAW-LLVKDONJSA-N	302.761	3.541	0	50	DHAA	
O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C1CC1	2864137	YHLSERLSTSGVAT-UHFFFAOYSA-N	318.756	3.641	0	50	DHAA	
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(Cl)cc2)c1C	5054353	UDQLBKHDQNCWFV-UHFFFAOYSA-N	320.776	3.714	0	50	DHAA	aggregator
O=C(C[C@H](C(=O)O)c1ccc(F)cc1)c1ccc(Cl)cc1	5344496	XAKDDFGMUSJFHS-AWEZNQCLSA-N	306.720	3.920	0	50	DHAA	
Clc1cc2c(c(COc3ccc4c(c3)OCO4)c1)OCOC2	6668449	UHRUGMLRDNLLGM-UHFFFAOYSA-N	320.728	3.514	0	50	DHAA	
CCc1cc2c(Nc3cccc(C(=O)OC)c3)ncnc2s1	6701428	DPZVOLYKENVRND-UHFFFAOYSA-N	313.382	3.784	0	50	DHAA	
Clc1ccccc1OCCNCCCOc1ccccc1	13766770	BQBVMBGNTSPRNK-UHFFFAOYSA-N	305.805	3.778	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1	14492055	KRHNKMPEWKSBIH-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2Cl)no1	21718900	JEJARTADSHQSAA-OAHLLOKOSA-N	322.767	3.682	0	50	DHAA	
O=C(CCc1cccnc1)NCC1(c2ccccc2)CCCC1	53852769	KITHXQOHOHNSKE-UHFFFAOYSA-N	308.425	3.642	0	50	DHAA	
C1=CC[C@H](c2nccn2Cc2ccccc2-n2ccnc2)CC1	72150140	BFHRLKUJZHSXFA-INIZCTEOSA-N	304.397	3.941	0	50	DHAA	
CCOc1ccccc1C1CCN(CCCCCCO)CC1	96026600	NABYLUKLJGWNNE-UHFFFAOYSA-N	305.462	3.817	0	50	DHAA	
Cc1c(Br)ccc(I)c1F	116751984	MUMJPHCUBFFNPA-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
O=C(c1ccc(O)cc1O)N1C[C@@H]2CCCC[C@]21c1ccccc1	127989172	NJDISOVXOLCZHS-YWZLYKJASA-N	323.392	3.639	0	50	DHAA	
COc1ccc(Cl)cc1Nc1cc(=O)[nH]c2ccccc12	139105802	RRUFAAMGLRXYFS-UHFFFAOYSA-N	300.745	3.934	0	50	DHAA	
CC[C@H](C)Sc1ncc(CN2CCOC3(CCCC3)C2)cn1	215478921	QZVTZWNPCGJNFD-AWEZNQCLSA-N	321.490	3.512	0	50	DHAA	
C[C@@H](c1cccnc1)N(C)C(=O)Cc1ccc(F)c(Cl)c1F	220722547	KYOYYFXDDNXGPI-JTQLQIEISA-N	324.758	3.775	0	50	DHAA	
CCCN(CCC)CP12(O[C@H](C)[C@@H](C)O1)O[C@H](C)[C@@H](C)O2	229984373	RXAWBXAKAOSLAY-KBUPBQIOSA-N	321.398	3.927	0	50	DHAA	
Cc1csc(C(=O)N[C@H](C)Cc2c(C)noc2C)c1Cl	276636037	LMALZZXRWISSEW-MRVPVSSYSA-N	312.822	3.676	0	50	DHAA	
CCOCCCCNc1ncnc2ccc(Br)cc12	301124118	UKPKMGUHZMDPLL-UHFFFAOYSA-N	324.222	3.621	0	50	DHAA	
Cc1cc(C)n([C@H](C)c2nc(-c3ccc(F)c(C)c3)no2)n1	332102240	GXJMTAWOQMUASK-GFCCVEGCSA-N	300.337	3.607	0	50	DHAA	
CCCc1nc(CNC(=O)c2ccc(C)n2C(F)F)cs1	534591506	IOQLJMXBLMXCHJ-UHFFFAOYSA-N	313.373	3.531	0	50	DHAA	
CCc1nccn1[C@H](C)CC(=O)N1CCc2sccc2[C@@H]1C	648718907	KOLVJJXPAJYFNZ-OLZOCXBDSA-N	317.458	3.604	0	50	DHAA	
CC(C)c1nc(/C=C/c2cccc3c2CCOC3)ncc1C(=O)O	901476100	CXVCRUUDYUJTJY-VOTSOKGWSA-N	324.380	3.541	0	50	DHAA	
CC(C)c1nccn1CCCNc1cc(C(F)(F)F)ccn1	1506400366	FQWWJHJVQHMEQT-UHFFFAOYSA-N	312.339	3.923	0	50	DHAA	
COc1cc2ncc(NC(=O)C3CCC3)c(Cl)c2cc1OC	1775992553	SVXBKSPKEZUQEI-UHFFFAOYSA-N	320.776	3.644	0	50	DHAA	
CCc1[nH]c(-c2ccccc2)cc1C(=O)NCc1cccnc1	1875342619	ZXXOXLOEAPWJIX-UHFFFAOYSA-N	305.381	3.569	0	50	DHAA	
Cc1cc(C)c2c(N)c([S@@](=O)c3ccccc3)sc2n1	209908	DTXCSSXQVACJOR-HXUWFJFHSA-N	302.424	3.662	0	50	DHAA	
Cc1cc(CC(=O)O)ccc1OCc1ccc(OC(C)C)cc1	392256	VLRIQYXTSRBIBS-UHFFFAOYSA-N	314.381	3.988	0	50	DHAA	
Cc1cc(=O)[nH]c(SCc2ccc(Cl)c(Cl)c2)n1	934689	MBNOKXZEXDOSHQ-UHFFFAOYSA-N	301.198	3.677	0	50	DHAA	
COc1ccc(-c2csc(Cc3nc(O)cs3)n2)cc1	1395291	DEWUTGDSFKAZLQ-UHFFFAOYSA-N	304.396	3.572	0	50	DHAA	
CC(=O)c1cccc(NC(=O)Oc2cc(=O)oc3ccccc23)c1	1741649	TYVSBAYPMUISKL-UHFFFAOYSA-N	323.304	3.607	0	50	DHAA	
Cc1cc(Br)ccc1OCCNCc1ccccc1	2822164	HYOYFRGAFYROPQ-UHFFFAOYSA-N	320.230	3.926	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1cccc(Cl)c1	4163645	NDSSFKQKOBCGEO-UHFFFAOYSA-N	312.756	3.951	0	50	DHAA	
CCOc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1	4745678	DLNXROUHLXDVEN-UHFFFAOYSA-N	310.309	3.531	0	50	DHAA	
COc1cc(C(=O)O)cc(Cl)c1OCc1ccc(C)cc1	4840210	MKRUAXUXLDDNKI-UHFFFAOYSA-N	306.745	3.934	0	50	DHAA	
Cc1cccc(-n2c(S)nnc2CCc2ccccc2)c1C	6401505	ZQCDHGXDPPWEFO-UHFFFAOYSA-N	309.438	3.958	0	50	DHAA	
Cc1cc([C@H]2CCCCCN2C(=O)c2ccccc2F)on1	19120170	NUTMPMSURFOGQI-OAHLLOKOSA-N	302.349	3.880	0	50	DHAA	
Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1	19939763	IGKFRDIAFQFUHL-UHFFFAOYSA-N	320.348	3.567	0	50	DHAA	
O=C(C[C@H]1NCCc2ccccc21)Nc1ccc(Cl)cc1	20389320	LNEIJTZTANOBNB-MRXNPFEDSA-N	300.789	3.556	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)no2)on1	21718507	HUDFMUQYQPNYRS-HNNXBMFYSA-N	323.352	3.615	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	22065398	WWYNJERNGUHSAO-LPYKTLRWSA-N	312.453	3.883	0	50	DHAA	biogenic,fda
COc1ccc2c(c1)C[C@@H](NCc1cc(CC(C)C)on1)CC2	67679282	GJOOEMMXCRXPFV-INIZCTEOSA-N	314.429	3.529	0	50	DHAA	
CC(C)c1nc([C@@H]2CC(=O)Nc3n[nH]c(-c4ccccc4)c32)co1	67871353	SRUDKLLIUNNKRK-LBPRGKRZSA-N	322.368	3.662	0	50	DHAA	
Oc1ccc2cc(CN3CC[C@@H](N4CCCCC4)C3)ccc2c1	97570810	WMRJFHMYFCUEBF-LJQANCHMSA-N	310.441	3.606	0	50	DHAA	
COc1cc(Br)c(F)cc1NC(=O)OC(C)(C)C	144895108	WHUIUZJKSKJHFS-UHFFFAOYSA-N	320.158	3.944	0	50	DHAA	
C[C@H]1CCc2c(F)cccc2[C@H]1NC(=O)NCc1ccoc1	175448593	GCIGDXRCGJXEIY-ZBEGNZNMSA-N	302.349	3.542	0	50	DHAA	
Cc1csc([C@@H](NC(=O)c2ccc3ccccc3n2)C2CC2)n1	225416098	VWACDQZFPHGWQO-INIZCTEOSA-N	323.421	3.881	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)Nc2ccn(C(C)C)n2)cs1	241588509	PDTAGVAHULDEDJ-ZDUSSCGKSA-N	319.434	3.598	0	50	DHAA	
Cc1cc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cc2cccnc12	263484819	HCBJAWUGXJQENW-NJAFHUGGSA-N	324.424	3.761	0	50	DHAA	
Cc1ccncc1/C=C/c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	275680093	QAOIVOPIGQECEX-NCVJHSOJSA-N	313.401	3.862	0	50	DHAA	
Cc1cnc(C(C)(C)NC(=O)C[C@@H]2C[C@H]2c2ccccc2)s1	341357756	KACRHQPCFMFPMW-GJZGRUSLSA-N	314.454	3.997	0	50	DHAA	
Cc1ccc(CN(C(=O)Cc2cccnc2)c2ccc(F)cc2)o1	346890643	SARFONZEANHGNI-UHFFFAOYSA-N	324.355	3.898	0	50	DHAA	
CC1(C)CN(C(=O)c2ccn(C(F)F)n2)C[C@@H]1c1ccccc1	426690247	HDIKNPDXWKJBOV-CYBMUJFWSA-N	319.355	3.544	0	50	DHAA	
c1ccc(N2CC[C@H](NCCCOC3CCCCC3)C2)cc1	534631758	VQTOJAPRWNJKAG-KRWDZBQOSA-N	302.462	3.594	0	50	DHAA	
S=C(NC[C@@H]1CCCO1)Nc1cccc(-c2ccccc2)c1	806587763	UOCABVHTFJSAFN-KRWDZBQOSA-N	312.438	3.819	0	50	DHAA	
COc1ccccc1CNC(=N)NCC[C@H](C)c1ccccc1	848998846	CDELDRSMJYXDNM-HNNXBMFYSA-N	311.429	3.503	0	50	DHAA	
CO[C@@H]1CCN(C[C@@H]2[C@@H](c3ccccc3)C2(F)F)CC1(C)C	930640504	UPQZBBFSBIQQFB-BZUAXINKSA-N	309.400	3.782	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)Cc1cc(OC)c(OC)cc1F	952971022	UNCRIGUTGDMSDU-MRXNPFEDSA-N	318.392	3.821	0	50	DHAA	
c1ccc2c(N3CCC[C@H](c4n[nH]c(C5CC5)n4)C3)ccnc2c1	1336569433	MINKPYALJOYQBI-AWEZNQCLSA-N	319.412	3.614	0	50	DHAA	
CCc1nc2cc(-c3ccc(O)c(OC(F)(F)F)c3)cnc2[nH]1	1772812614	MHKCBHPALINITK-UHFFFAOYSA-N	323.274	3.792	0	50	DHAA	
CN(C(=O)C1(F)CC1)[C@H](c1ccc(Cl)cc1)c1cccnc1	1875266537	XDVSGDGTIOKEHW-OAHLLOKOSA-N	318.779	3.785	0	50	DHAA	
C[C@](CO)(CNC(=O)c1ccccc1C1CCC1)c1ccccc1	1875271713	RCOAOXRAXDCLLC-OAQYLSRUSA-N	323.436	3.634	0	50	DHAA	
c1cncc(-c2cncc(CNC[C@H]3CCc4ccccc43)c2)c1	2325859989	SSTBLJKWNWXFCS-LJQANCHMSA-N	315.420	3.963	0	50	DHAA	
C[C@@H](CC(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1	74191	GITQLUBCNIFZAP-QMMMGPOBSA-N	315.320	3.689	0	50	DHAA	
C[C@H]1C[C@@H]2c3cccc(C(=O)O)c3C(=O)N2c2ccc(F)cc21	209369	BRWSLDOWDJZBNC-BJOHPYRUSA-N	311.312	3.733	0	50	DHAA	biogenic
CCC(=O)c1ccccc1NN1c2ccccc2C(=O)[C@]1(C)OC	249646	WZIJZEJPGXTRIN-IBGZPJMESA-N	324.380	3.672	0	50	DHAA	
CC(C)Oc1ccc(C[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1	313247	ZBMZDPIDKIKRMM-MRXNPFEDSA-N	323.392	3.596	0	50	DHAA	
COC(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1	441205	UUKVSILUTMSRBM-UHFFFAOYSA-N	319.360	3.808	0	50	DHAA	
COc1cc(C(=O)Nc2ccc(F)cc2)cc(Cl)c1OC	615165	YTZULKDPNFQOSS-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O	1076002	NQIVDCVLRYNXGO-UHFFFAOYSA-N	302.333	3.954	0	50	DHAA	
COCCOC(=O)c1c(C)oc2ccc(OCC=C(C)C)cc12	2106854	WHKZZGXHFMWEMQ-UHFFFAOYSA-N	318.369	3.889	0	50	DHAA	biogenic
CCOc1cccc(OCCOCCOc2cccc(C)c2)c1	2985260	BFAITABXVSRDFY-UHFFFAOYSA-N	316.397	3.868	0	50	DHAA	
CCCCC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	5345187	IUQQHEZKDWHZMR-UHFFFAOYSA-N	317.410	3.860	0	50	DHAA	
CCN(CC)c1ncccc1CNCc1cc2ccccc2o1	12474711	YEUOLYOHYBODLL-UHFFFAOYSA-N	309.413	3.964	0	50	DHAA	
Cc1cnc(NC(=O)C(C)(C)Oc2ccc(F)cc2F)s1	16603935	YFHNYDDQSJPYSH-UHFFFAOYSA-N	312.341	3.526	0	50	DHAA	
Cc1ccn(C[C@H](C)CNC(=O)Nc2cccc3ccccc23)n1	20606796	JWFXWBWFGZHBEF-CQSZACIVSA-N	322.412	3.803	0	50	DHAA	
O=C(Nc1ccc(OC2CCCC2)nc1)N1Cc2ccccc2C1	171588178	GISYYVVJDASGLK-UHFFFAOYSA-N	323.396	3.951	0	50	DHAA	
Cc1occc1[S@@](=O)Cc1coc(-c2ccc(F)cc2)n1	189641898	BTXKFUMFUVNCEE-NRFANRHFSA-N	305.330	3.690	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)CCc2ccccc2Cl)cs1	214991709	DFXGFRKMWIDRFJ-JTQLQIEISA-N	308.834	3.915	0	50	DHAA	
CCSCCC(=O)NCc1cc(-c2ccccc2Cl)on1	243957094	CFOCXQGCUUUHTE-UHFFFAOYSA-N	324.833	3.754	0	50	DHAA	
COc1ccnc(CN(C)[C@H](C)c2cc(-c3ccccc3)[nH]n2)c1	244874648	XEWMTBPUEJFHHS-CQSZACIVSA-N	322.412	3.673	0	50	DHAA	
C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)N1CCC[C@]2(CC=CCC2)C1	252516766	WTUXWCSSBUOUSE-SOAMZJECSA-N	318.505	3.987	0	50	DHAA	
CCn1c([C@H](C)NCc2cccc(C(=O)O)c2)nc2ccccc21	263375741	ALQVFLLVKUKKTE-ZDUSSCGKSA-N	323.396	3.605	0	50	DHAA	
FC(F)Oc1cc(OC(F)(F)F)ccc1Br	263623545	IKGAFNOWABPAHO-UHFFFAOYSA-N	307.012	3.949	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)NC[C@@H]1CCC(F)(F)C1	280528435	GVZJPOLDMZZDGR-LLVKDONJSA-N	321.289	3.800	0	50	DHAA	
C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1C(=O)NCc1cccnc1	297283661	CFXOQVQIJBYGQG-VKJFTORMSA-N	309.413	3.558	0	50	DHAA	
O=C(O)[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@H]1C(F)(F)F	299741062	CNSXGJAGEWHKMH-HUUCEWRRSA-N	323.314	3.535	0	50	DHAA	
CCCCOc1ccc(NC(=O)N2CCCO[C@@H](C)C2)cc1	299771987	YYCUPYFTMMGAKH-AWEZNQCLSA-N	306.406	3.508	0	50	DHAA	
Oc1ccc2c(c1)CN(Cc1cccc(CN3CCCCC3)c1)C2	625728415	ORKMCRDOVFXNEW-UHFFFAOYSA-N	322.452	3.894	0	50	DHAA	
Cc1ccccc1C[C@H](NCc1ccc(NC(N)=O)cc1)C1CC1	793527139	UAPWJBUWUUGXNU-IBGZPJMESA-N	323.440	3.597	0	50	DHAA	
Cc1ccc(-c2cccc(CN3CCC[C@]4(CCNC4)C3)c2)o1	825197816	IGJGDNMFYDAYRD-HXUWFJFHSA-N	310.441	3.831	0	50	DHAA	
CC(C)c1nccn1Cc1nc(Cc2ccccc2Cl)no1	874435206	MXRVQQCXZCDQPZ-UHFFFAOYSA-N	316.792	3.682	0	50	DHAA	
C[C@H](NCc1ccc(C2CCCCC2)s1)c1nncn1C	952871998	GIPWVHNSJGJPTJ-LBPRGKRZSA-N	304.463	3.775	0	50	DHAA	
CNc1cc(-c2noc([C@@H]3CCO[C@@H](C)C3)n2)c2ccccc2n1	952876229	HKPQKNUQQWTRHV-NWDGAFQWSA-N	324.384	3.609	0	50	DHAA	
Cc1ccc(N[C@@H](C)Cc2ccno2)c(OC[C@H]2CCCO2)c1	952995633	SEWXIPQKRIFATN-GOEBONIOSA-N	316.401	3.584	0	50	DHAA	
COc1cccc(-c2cc(NCc3cc(C)nc(C)c3)n(C)n2)c1	1178373461	JIRYAEJGAXCBCS-UHFFFAOYSA-N	322.412	3.720	0	50	DHAA	
CCc1ccc(CN(C)C(=O)c2c(OC)ccc(F)c2F)cc1	1506401381	CVIKHRLJGCVFPE-UHFFFAOYSA-N	319.351	3.808	0	50	DHAA	
O=C(c1cccc(-c2ccccc2)c1)N1CCC(C2(O)CC2)CC1	1772805387	MTVYTDFWPIKXEU-UHFFFAOYSA-N	321.420	3.731	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H]3C[C@@]3(C)C2)c2cc(Cl)ccc2n1	1772813446	AURLDORZXVVTCI-GTNSWQLSSA-N	300.789	3.679	0	50	DHAA	
FC(F)(F)c1cccc(N[C@@H]2CCCO[C@H]2c2ccncc2)n1	1875273802	KRSWODSGHBPOAY-DOMZBBRYSA-N	323.318	3.828	0	50	DHAA	
Cn1c(SC[C@H]2C[C@@H](OC(C)(C)C)C2)nc2cnccc21	2325772702	SFNKIPNWRBHMOR-TXEJJXNPSA-N	305.447	3.654	0	50	DHAA	
c1ccc(-n2ccc(OCc3ccc4cnccc4c3)n2)cc1	2325855695	LHJAHLAWLZUVFC-UHFFFAOYSA-N	301.349	4.000	0	50	DHAA	
Cc1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=O)cc1Cl	545768	NXTXLQLMWIKZBZ-UHFFFAOYSA-N	322.147	3.559	0	50	DHAA	
Cc1ccnc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1	613314	JMMFLKJIGTVPFW-UHFFFAOYSA-N	312.369	3.699	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)NC3=NCCS3)sc2c1	1002695	PQQCETANZNDADJ-UHFFFAOYSA-N	310.831	3.696	0	50	DHAA	
CCOc1ccccc1NC(=O)CSCc1ccccc1	1281210	SSBQQXWRLPZCNH-UHFFFAOYSA-N	301.411	3.957	0	50	DHAA	
CCOCCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1	9818779	HIUOGQPMDRRHAR-HNNXBMFYSA-N	313.397	3.593	0	50	DHAA	
CC[C@@H]1CCCCN1CCCNC(=O)c1ccccc1SC	10543040	OFKKGBQSAIHIRT-OAHLLOKOSA-N	320.502	3.793	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@H](O)CN1[C@H](C)CCC[C@H]1C	12564155	OUWLRPBCDXCDNQ-IIAWOOMASA-N	311.853	3.651	0	50	DHAA	
CCc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1	16580061	SBLCWEQJIKOTMM-CYBMUJFWSA-N	311.381	3.511	0	50	DHAA	
CCOc1ccc(Cc2nnc(S)n2C2CCCC2)cc1	17030996	PDMXASPWFPUNAJ-UHFFFAOYSA-N	303.431	3.671	0	50	DHAA	
Cc1ccccc1CN1CCN(Cc2cccc(Cl)c2)CC1	19361485	VNYSHKUXJFZSSL-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
Cc1ccccc1OCCn1c(=N)n(CC(C)C)c2ccccc21	20149338	SXANPAKUKLLUCF-UHFFFAOYSA-N	323.440	3.966	0	50	DHAA	
CCC(=O)Nc1cccc(C(=O)N[C@H](CC)c2cccs2)c1	55309980	KDEBYAAHYGBAEQ-CQSZACIVSA-N	316.426	3.978	0	50	DHAA	
Fc1ccccc1CN1CCN(c2ccccc2Cl)CC1	55543146	MKHRMQVPMKYMCN-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
COc1cccnc1-c1cc(O)cc(CC[C@H]2CCCCN2)c1	71661301	AEFXUDKJQPXNPN-MRXNPFEDSA-N	312.413	3.538	0	50	DHAA	
Cc1nc(CNc2cc(-c3ccccc3)nc3ccnn23)cs1	72474278	LXKIQBIGAQFXDS-UHFFFAOYSA-N	321.409	3.773	0	50	DHAA	
CCCc1nc(C(=O)N2CCC[C@H]2c2nccs2)cs1	92100013	YJVPQHCMUALGQV-NSHDSACASA-N	307.444	3.529	0	50	DHAA	
CSCc1nc(CCNC(=O)Nc2ccc(C)cc2)cs1	96149439	RILXTXPPANIDDE-UHFFFAOYSA-N	321.471	3.679	0	50	DHAA	
CCO[C@@H](C)c1nc(-c2ccc3c(c2)CC(=O)N3C)c(C)s1	162450529	WTUSMKUJTKIRGY-JTQLQIEISA-N	316.426	3.735	0	50	DHAA	
Cc1nc(CN(C)C(=O)c2ccc(C3CCCCC3)cc2)no1	180998007	PYXANBJBAUUKRX-UHFFFAOYSA-N	313.401	3.698	0	50	DHAA	
CCOc1ccc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)cc1	189359958	IKINTJYPMGFRQX-CJNGLKHVSA-N	320.433	3.658	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1Cc1cc(C(C)(C)C)n[nH]1	215901626	QGHAHDCDIKWBJQ-CQSZACIVSA-N	302.422	3.649	0	50	DHAA	
C[C@@H](C1CCCCC1)[C@@H](C)NC(=O)C1C[C@@H]2CC[C@H](C1)C2=O	221932473	CSCBDSZYSCKVBD-LRVWRGMPSA-N	305.462	3.713	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCCCC1)c1n[nH]cc1Cl	244816950	SRQVCYCVDDEKAZ-UHFFFAOYSA-N	317.820	3.695	0	50	DHAA	
CCCC[C@@H](C)C(=O)N1CCC(O)(Cc2ccccc2F)CC1	252485775	HDPDXJZYOARMIY-OAHLLOKOSA-N	321.436	3.548	0	50	DHAA	
Cc1cc(C)c(C(=O)Nc2ccc(C[C@H](C)C(=O)O)cc2)s1	630163085	SZEIHLWKTQZRDG-NSHDSACASA-N	317.410	3.880	0	50	DHAA	
Cc1cc(O[C@@H](C)c2ncc(C(C)(C)C)o2)ccc1C(N)=O	664149498	WXAFWDBTJODZKN-NSHDSACASA-N	302.374	3.519	0	50	DHAA	
CC(C)N1CC[C@@H](CN(C)Cc2cncn2C2CCCCC2)C1	1506410553	VKWYDIYJRDRODK-KRWDZBQOSA-N	318.509	3.550	0	50	DHAA	
O=C(c1ccsc1)N1CCC2(CC1)OCCc1sccc12	1704300878	AQPOOEQZHLYARO-UHFFFAOYSA-N	319.451	3.514	0	50	DHAA	
C[C@H](c1ccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)cc1)N(C)C	1857701281	NZVNAMAGSSGLNU-OLMNPRSZSA-N	312.461	3.615	0	50	DHAA	
CC(C)(C)OC(=O)N1C[C@H](C2CCCCC2)CC[C@@H]1C(=O)O	1857779649	UWHLSLLTECOQIP-ZIAGYGMSSA-N	311.422	3.667	0	50	DHAA	
NC(=O)c1cc(-c2cnc3cc(F)ccc3c2)ccc1Cl	1875250063	VJXWZLXBRMDIRO-UHFFFAOYSA-N	300.720	3.793	0	50	DHAA	
Cc1ccc(Cl)cc1N(C)C(=O)[C@@H](C)c1cncc(F)c1	2325804428	NFWQQMCWOGMJCP-NSHDSACASA-N	306.768	3.949	0	50	DHAA	
Cc1nc[nH]c1CN(C)Cc1ccc(-c2cccnc2)c(F)c1	2325858633	VMSLDNYLCJBLIV-UHFFFAOYSA-N	310.376	3.551	0	50	DHAA	
Nc1ccc(Br)cc1[C@H](O)c1ccc(Cl)cc1	265654	XVNKLNAILNKVOF-CYBMUJFWSA-N	312.594	3.766	0	50	DHAA	
O=[S@](CCc1ccncc1)[C@@H]1Cc2cccc3cccc1c23	3152579	AAUPUJSPIRSNRX-GCJKJVERSA-N	307.418	3.823	0	50	DHAA	
CCSc1nnc(NC(=O)c2c(F)cccc2Cl)s1	4079102	QTACACJDUVEMPZ-UHFFFAOYSA-N	317.798	3.695	0	50	DHAA	
CCCc1c(C)[nH]c2c(-c3ccc(Cl)cc3)c(C)nn2c1=O	9088399	RLYVEWHBMGMPKS-UHFFFAOYSA-N	315.804	3.912	0	50	DHAA	
CCOCCOc1ccc(C(=O)Nc2ccc(C)cc2C)cc1	9818555	DPBCOBMMQJLENW-UHFFFAOYSA-N	313.397	3.971	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1cc(CCc2ccccc2)no1	12278804	BIZDDFWFJBHCPM-KRWDZBQOSA-N	312.413	3.865	0	50	DHAA	
Fc1ccccc1Oc1ncccc1CNC1CCSCC1	12307898	QKSNFEKKOANQJI-UHFFFAOYSA-N	318.417	3.998	0	50	DHAA	
CSc1nccc(CC(=O)c2ccc(Cl)c(Cl)c2)n1	12336373	HNFCWKONSIUEOC-UHFFFAOYSA-N	313.209	3.931	0	50	DHAA	
Cc1c([C@H](C)NC2CCSCC2)cnn1-c1cccc(F)c1	12755240	SAKKOLLOJRWDPY-LBPRGKRZSA-N	319.449	3.866	0	50	DHAA	
C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccccc4F)cn1c23	33088851	WTFQQKBOHYPYMF-NSHDSACASA-N	322.339	3.510	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)o1	72424345	SNBYFBUDMGRMQV-UHFFFAOYSA-N	315.413	3.564	0	50	DHAA	
C[C@@H](c1ccc(Cl)cc1)N(C)C(=O)CCCc1cn[nH]c1	97642165	NRYPDMGOVKQKEM-LBPRGKRZSA-N	305.809	3.605	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC[C@@H]1c1ccc(F)cc1	110046172	CXDMOYLKNQQYJW-MEDUHNTESA-N	315.392	3.633	0	50	DHAA	
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1O	113303383	VZBZUFGPXJGXNJ-UHFFFAOYSA-N	319.723	3.880	0	50	DHAA	in-vitro
O=C(Nn1cnc2ccccc21)N1CCC[C@@]2(CC=CCC2)C1	170626909	SVIPIOZFTRPWEU-SFHVURJKSA-N	310.401	3.522	0	50	DHAA	
CC1(C)CCC[C@@H](C(=O)Nc2ccc(-n3cncn3)c(F)c2)C1	179323479	RXPXDMTVRBEGTJ-GFCCVEGCSA-N	316.380	3.561	0	50	DHAA	
O=C(NC[C@@H]1C[C@H]1c1ccccc1)N1CCC[C@H]1c1ccc[nH]1	241644591	PRZKEXAFWQRIOW-BQFCYCMXSA-N	309.413	3.665	0	50	DHAA	
Cc1cc(C)cc(NC(=S)NC[C@@H](C)N2CCCC[C@H]2C)c1	252457271	SCSLOYNFQURBCX-HZPDHXFCSA-N	319.518	3.853	0	50	DHAA	
Cc1ccncc1C(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2	337283645	KORNWJJDYBGKSE-QZTJIDSGSA-N	304.393	3.851	0	50	DHAA	
C[C@@H]1c2cc(Cl)c(Cl)cc2CCN1C(=O)c1ccnnc1	339721175	PDSPWFUIXQQREC-SECBINFHSA-N	322.195	3.543	0	50	DHAA	
CC(C)c1cc(CNC(=O)[C@@]2(c3cccs3)CC2(C)C)no1	534664667	OWIIISJYLNFZOA-KRWDZBQOSA-N	318.442	3.844	0	50	DHAA	
C[C@H]1c2sccc2CCN1C(=O)Nc1ccc(Cl)nc1	878413126	HGMVUOZLMYZJKG-VIFPVBQESA-N	307.806	3.948	0	50	DHAA	
Cc1cnccc1-c1ccc(C(=O)N2CCC[C@H](F)C2)s1	1615053110	DEFJAIDSJWXHRH-LBPRGKRZSA-N	304.390	3.693	0	50	DHAA	
NCc1ccccc1-c1ccc(C(=O)N2CC[C@@H]3CCC[C@@H]32)cc1	1875287269	BVVWWZQSQGLIHL-JXFKEZNVSA-N	320.436	3.827	0	50	DHAA	
Cc1nc(CNc2ccc3c(c2)CCCC(=O)N3)c(C)s1	1875299052	WYDBDELLZTVEBB-UHFFFAOYSA-N	301.415	3.647	0	50	DHAA	
c1cnc(C2(c3noc(-c4occc4C4CC4)n3)CCCC2)cn1	2325777437	BHTMGVRNGUJEAA-UHFFFAOYSA-N	322.368	3.857	0	50	DHAA	
CCn1c(=O)n(C[C@@H]2CC[C@@H]3[C@H](C2)C3(F)F)c2ccccc21	2325785209	KFDHKDVGMZTGCX-UPJWGTAASA-N	306.356	3.504	0	50	DHAA	
Fc1cccn2cc(CSc3nc4cnccc4s3)nc12	2325854384	BEUZSOPBJKXDRZ-UHFFFAOYSA-N	316.386	3.770	0	50	DHAA	
Cc1cc(=Nc2cccc(-n3cccn3)c2)[nH]c2ccccc12	2356163855	UEGVASJKAMQKGR-UHFFFAOYSA-N	300.365	3.894	0	50	DHAA	
CC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	105205	CUKRFIGOPWVJGQ-UHFFFAOYSA-N	316.197	3.771	0	50	DHAA	
Cc1cc(NC(=O)COc2ccccc2)ccc1Br	388984	RGGNSZGCMKIYCB-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C)c1C	473390	BMLQBYPIBFWBOL-UHFFFAOYSA-N	307.371	3.695	0	50	DHAA	
Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cc1	491556	LRPUZJLRGKBDFF-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
CCOc1ccc(OCCOCCOc2ccccc2F)cc1	2985198	FKZCGRKICYXEJV-UHFFFAOYSA-N	320.360	3.699	0	50	DHAA	
Clc1cccc(CN2CCN(c3ccccn3)CC2)c1Cl	3684335	QPTFHLYNFVHWDT-UHFFFAOYSA-N	322.239	3.711	0	50	DHAA	
O=C(Cc1c(F)c(F)c(F)c(F)c1F)c1ccccc1O	4099930	GVJHRCZICVDTEN-UHFFFAOYSA-N	302.198	3.513	0	50	DHAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1	10301872	ZSQJBOIJVRCACW-UHFFFAOYSA-N	323.389	3.759	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	11847363	UCCZEJKEPKONPP-CAYVGHNUSA-N	311.425	3.750	0	50	DHAA	biogenic
CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1O	13122807	ZBBWVSQYLJQTIB-UHFFFAOYSA-N	317.288	3.711	0	50	DHAA	
COc1cc(Cl)c(C)cc1-n1ccnc1-c1coc(C)n1	65492344	NPSKVFOPPJUNHS-UHFFFAOYSA-N	303.749	3.806	0	50	DHAA	
CN(CCn1ccc2ccccc21)C(=O)c1onc2ccccc12	67885957	XOWBZUINEJABHV-UHFFFAOYSA-N	319.364	3.555	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N2CCCCC23CC3)c1	72408603	GBAMFJADGAWZIZ-UHFFFAOYSA-N	301.430	3.549	0	50	DHAA	
CCc1cc(N2CC=C(c3ccc(F)cc3)CC2)n2nccc2n1	72470557	NPQZSHLZSORHSX-UHFFFAOYSA-N	322.387	3.725	0	50	DHAA	
O=C(CCCc1cn[nH]c1)N1CCCC[C@H]1c1ccc(F)cc1	77376333	HWZFSRMTLRFPLV-KRWDZBQOSA-N	315.392	3.625	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(c2n[nH]c3cc(F)ccc23)CC1	95913030	JCVMAMNYCHBQNE-UHFFFAOYSA-N	319.380	3.817	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]2C1	100596342	BTGWUADVMNXUFH-ZIAGYGMSSA-N	303.789	3.884	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1	100633888	AJQUBZOGUDYWCL-OKILXGFUSA-N	323.314	3.941	0	50	DHAA	in-vitro
COc1cccc(-c2csc([C@@H]3CCCN(C(C)=O)C3)n2)c1	127785783	GKZDVJDODMRLLM-CQSZACIVSA-N	316.426	3.545	0	50	DHAA	
CCSc1ccccc1NC(=O)[C@@H](C)n1nc(C)cc1C	139037285	SKJADHSEPASQOU-CYBMUJFWSA-N	303.431	3.812	0	50	DHAA	
COc1c(C)cc(CNc2cccc3c2OCC[C@H]3O)cc1C	184070417	VFAITWOZAWAPKK-QGZVFWFLSA-N	313.397	3.740	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2ccc(-n3ccnc3)cc2)on1	216061662	YFVRTEQCNISXPA-QGZVFWFLSA-N	308.385	3.506	0	50	DHAA	
CCC[C@H]1C=CCN1C(=O)c1cnc(C)nc1-c1ccccc1	216471301	JTFFCPSFAPMWPB-INIZCTEOSA-N	307.397	3.633	0	50	DHAA	
O=C(c1cc(F)ccc1Cl)N(Cc1cccnc1)C1CC1	219068813	MSUUSSYRKBVIPU-UHFFFAOYSA-N	304.752	3.679	0	50	DHAA	
CO[C@H](CSc1nncn1C1CC1)c1ccc(Cl)cc1	225748525	IQTTXJKEUMHJHV-CYBMUJFWSA-N	309.822	3.746	0	50	DHAA	
CC(C)Cn1ccc2c(OCC(=O)Nc3ccccn3)cccc21	253403840	HMVZDFUGQKKJNZ-UHFFFAOYSA-N	323.396	3.710	0	50	DHAA	
Cc1cccc2c(Oc3ccc(-n4cccn4)cc3)ncnc12	301695811	BCDYKGXWNPPSRY-UHFFFAOYSA-N	302.337	3.916	0	50	DHAA	
COc1cc(Cl)ccc1[C@H](C)NCc1ncccc1OC	421860881	UPSWLZKJIQIGJL-NSHDSACASA-N	306.793	3.603	0	50	DHAA	
CCCN(CCOC)C(=O)c1cccc(-c2ccncc2C)c1	426430982	GHWGUTAWEZJCRL-UHFFFAOYSA-N	312.413	3.556	0	50	DHAA	
CCc1nc(C)c(C(=O)N[C@H](CC(C)(C)C)c2cccnc2)o1	534654377	UADJPZOMUIWHLT-CQSZACIVSA-N	315.417	3.848	0	50	DHAA	
Cc1cccc2c1CCN(C(=O)c1cccc(-n3cccc3)c1)C2	729413357	DWHZKJJJYREFPN-UHFFFAOYSA-N	316.404	3.984	0	50	DHAA	
CCCn1c(C)nc2cc(NC(=O)CCc3ccncc3)ccc21	823024201	DOPFFZJJMPUAPZ-UHFFFAOYSA-N	322.412	3.721	0	50	DHAA	
C[C@@H](NCCC1CCN(C)CC1)c1cc(-c2ccccc2)no1	888098119	AGOXFEFXEHQNCF-OAHLLOKOSA-N	313.445	3.724	0	50	DHAA	
CNCCOc1ccccc1-c1cc2ccccc2nc1OC	1875245963	UXDDWDGXSDGNAE-UHFFFAOYSA-N	308.381	3.509	0	50	DHAA	
C[C@@H](Oc1ccccc1)c1csc(NC(=O)c2ccon2)n1	1940197608	CDIVNQQMRPEGNE-SNVBAGLBSA-N	315.354	3.523	0	50	DHAA	
CCCN1CCC[C@@]2(CCCN2Cc2ccc(C)c(C)c2)C1=O	2356137942	BGLQSFJCOYLFKY-HXUWFJFHSA-N	314.473	3.670	0	50	DHAA	
c1ccc(C2(CNC[C@H]3COc4ccccc4O3)CCCC2)cc1	186718	VLEKPJGZFAKGKV-SFHVURJKSA-N	323.436	3.928	0	50	DHAA	biogenic
Fc1ccc([C@@H]2C[C@@H](c3ccccc3F)n3ncnc3N2)cc1	222105	YAFAWIGJHODIJD-HOTGVXAUSA-N	312.323	3.703	0	50	DHAA	
Cc1cc(OCCn2cnc3ccccc3c2=O)cc(C(C)C)c1	311286	UPVXOCYKTZVERT-UHFFFAOYSA-N	322.408	3.907	0	50	DHAA	
C[C@H](CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O	390492	FIKVYIRIUOFLLR-SNVBAGLBSA-N	304.292	3.925	0	50	DHAA	investigational
Cc1cc(C(=O)NCCCc2cccnc2)c2cccc(C)c2n1	55060761	HRFCNZBOSCZRQE-UHFFFAOYSA-N	319.408	3.609	0	50	DHAA	
CC(C)[C@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1	463332250	HEIMWCAAILUVSX-IBGZPJMESA-N	319.408	4.251	0	50	DHAA	
C[C@H]1C[C@H](N(C)Cc2nccs2)CCN1Cc1ccccc1	135132304	GWOKUOYLVDTLMX-DOTOQJQBSA-N	315.486	3.628	0	50	DHAA	
OC[C@@]1(Cc2ccccc2)CCCN(c2ncccc2Cl)C1	67714609	ADUUTNQACZUKLE-GOSISDBHSA-N	316.832	3.557	0	50	DHAA	
CC(C)c1nccc(N2CCC[C@@H]2c2nc3c([nH]2)CCCC3)n1	328635730	UXXOGADLLMKKBJ-OAHLLOKOSA-N	311.433	3.543	0	50	DHAA	
Fc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1	328592138	YRRSZDKXKBQMST-UHFFFAOYSA-N	305.316	3.674	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)c1ccc(Cn2ccnc2)cc1	38833905	ZNUONDWMAPSPFY-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
COc1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1	78965935	URSXBNJEPPKHPL-UHFFFAOYSA-N	306.406	3.507	0	50	DHAA	
CC(C)CCC[C@@H]1CN(C(=O)c2cc3sccc3[nH]2)CCO1	71613827	MPLAJBSIWCQLRT-CYBMUJFWSA-N	320.458	3.897	0	50	DHAA	
O=S(=O)(C[C@H]1CCCCC1(F)F)c1cc(F)ccc1F	453025253	DJMRRLVDZGHPFQ-SECBINFHSA-N	310.312	3.564	0	50	DHAA	
C[C@]12C=C[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	43757096	MQKCILYFKAJWDB-IHSTXPOGSA-N	302.458	3.837	0	50	DHAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]1c1ccccc1	71767064	FFEVEWPSMCPLDX-UXHICEINSA-N	309.409	3.912	0	50	DHAA	
CC1(C2(NC(=O)c3ccc(-c4ccccc4)nc3O)CC2)CC1	456652930	VCUXWRRYDGVLAB-UHFFFAOYSA-N	308.381	3.517	0	50	DHAA	
CC[C@@H](O)[C@H](O)C/C=C/C/C=C/CCCCCCCC(=O)O	196864765	LKLLJYJTYPVCID-NQAKRBDUSA-N	312.450	3.826	0	50	DHAA	biogenic
COc1ccc2c(c1)CN(CCc1ccc(Cl)cc1)CO2	20259415	VACUJUPLHCOIKK-UHFFFAOYSA-N	303.789	3.743	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(CC(N)=O)cc2)cc1)N1CCCC1	96159784	PGGXKUDQQHLJSQ-HNNXBMFYSA-N	308.425	3.538	0	50	DHAA	
COc1ccc2c(C)c(C(=O)N3C[C@H]4CC=CC[C@H]4C3)oc2c1	91713554	KBNPFUAWSSXKPY-OKILXGFUSA-N	311.381	3.788	0	50	DHAA	
CCc1oc2c(NC(=O)N3CC[C@@H](N)C3)cc(Cl)cc2c1C	97729592	ZEEMSARMBGSVKZ-LLVKDONJSA-N	321.808	3.522	0	50	DHAA	
c1cc(Cn2cc(-c3ccc([C@@H]4CCCCO4)s3)nn2)co1	91987195	PNQXUCUXBCOJOY-AWEZNQCLSA-N	315.398	3.890	0	50	DHAA	
C[C@@H]1CN(CC2CCC(c3ccccc3)CC2)C[C@H]1C(=O)O	263377397	WTSSVJXNEKLZPD-VSVYTNTFSA-N	301.430	3.613	0	50	DHAA	
C=CC(=O)N1C[C@H](c2cccc(C(F)(F)F)c2)OC(C)(C)C1	1335323286	DVQSQIKVGMMOBA-CYBMUJFWSA-N	313.319	3.570	0	50	DHAA	
CSc1nc(C(F)F)cc(N(C)[C@H](C)c2ccccn2)n1	408524601	WDOAVKVHSGQANW-SECBINFHSA-N	310.373	3.729	0	50	DHAA	
Cc1ccc(N)cc1NC(=O)[C@H]1C[C@]12CCCc1ccccc12	193468403	LJPHWJNWHBLHON-XLIONFOSSA-N	306.409	3.810	0	50	DHAA	
Cc1noc2ncnc(N[C@@H](C)c3cccc(OC(C)C)c3)c12	195509087	QSJIOQPYXCBGJW-NSHDSACASA-N	312.373	3.887	0	50	DHAA	
Cc1cc([C@@H](C)N2Cc3cc(F)c(F)cc3C2)oc1C(=O)O	659796240	UKOBRRXOVPXHGE-SECBINFHSA-N	307.296	3.641	0	50	DHAA	
Cc1cc(S(=O)(=O)n2cnc3ccccc32)c(C)cc1Cl	528085	OTXAPFBUHCXYDI-UHFFFAOYSA-N	320.801	3.544	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2cccc3ncccc23)c1C	556619	SUDYUQRRUSTGIC-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
O=C(/C=C/c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2	253847	YVZCFCQROVISEV-QPJJXVBHSA-N	315.756	3.763	0	50	DHAA	
COCCCNC(=O)c1sc2cc(Cl)ccc2c1Cl	4832749	FXUYJDFQQWTGLF-UHFFFAOYSA-N	318.225	3.974	0	50	DHAA	
COCCN(C)C(=O)C[C@H](c1ccccc1)c1ccccc1C	11816272	QHFGRKFYKWAUQW-LJQANCHMSA-N	311.425	3.622	0	50	DHAA	
CC[C@@H](C)C(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	12247843	ZXZRTIGWPMMUJW-ZBFHGGJFSA-N	324.424	3.523	0	50	DHAA	
Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Cl)s1	13330261	FFTJEIUZKVJNPJ-MRVPVSSYSA-N	314.769	3.650	0	50	DHAA	
O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccccc1	13679515	JPLVGHIBRGLWAB-UHFFFAOYSA-N	316.209	3.935	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)c1	13811592	BAPHEULIMXCPLH-UHFFFAOYSA-N	323.421	3.844	0	50	DHAA	
CCOc1ccc(CC(=O)NCc2ccc(Cl)s2)cc1	19772989	ORSXABMGKGDXOR-UHFFFAOYSA-N	309.818	3.659	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)[C@@H]1CCCO1	4869842	SIIIDWYBSUAGAC-KRWDZBQOSA-N	322.364	3.921	0	50	DHAA	
COc1cccc(-c2noc(COc3cc(C)ccc3C)n2)c1	6697091	JYVHSOHQMOWBGF-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccccc1OC	6701648	YMFUSJCVMVKVSB-CQSZACIVSA-N	313.397	3.972	0	50	DHAA	
COc1ccc(CCNC(=O)c2cccc3ccccc23)cc1	2878978	WAQLQGLFCUADPR-UHFFFAOYSA-N	305.377	3.821	0	50	DHAA	
O=S(=O)(c1ccc(Br)cc1)C1CCCCC1	2525105	GEWOENZUQNEWRY-UHFFFAOYSA-N	303.221	3.556	0	50	DHAA	in-vitro
O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCCCO1	329924245	IXNGJCNPWROALJ-UHFFFAOYSA-N	306.749	3.553	0	50	DHAA	
O=C(Nc1cnn(CC(F)(F)F)c1)c1ccc(C2CCC2)cc1	252478465	AMUOENXNZCSOEN-UHFFFAOYSA-N	323.318	3.965	0	50	DHAA	
O=C(O)c1c[nH]c2ccc(-c3cccc4scnc34)cc2c1=O	1875345816	JPLZCBNQHGXFKI-UHFFFAOYSA-N	322.345	3.503	0	50	DHAA	
O=C(c1[nH]c2ccccc2c1C1CC1)N1CC[C@H]([C@@H]2CCOC2)C1	1875310532	TVQLQPRHSFAIQI-LSDHHAIUSA-N	324.424	3.544	0	50	DHAA	
O=C(N[C@H]1CCCC2(C1)N=N2)c1ccnc(Oc2ccccc2)c1	1775992389	RNRPFRXUMOBIDF-AWEZNQCLSA-N	322.368	3.708	0	50	DHAA	
COc1ccc([C@@H]2C[C@H]2COC(=O)c2cncc(Cl)c2)cc1	851265697	BEQIHXWNNFBHSP-BBRMVZONSA-N	317.772	3.704	0	50	DHAA	
C[C@]1(NC(=O)c2csc(C3CCCCC3)c2)CCC[C@H]1O	2325840684	LDXGWKKEZWUUBG-WBVHZDCISA-N	307.459	3.829	0	50	DHAA	
COc1ccc(CCNC(=O)Nc2cccc(Cl)c2)cc1	137660	YUBVSFRXSCPESP-UHFFFAOYSA-N	304.777	3.713	0	50	DHAA	
CCCc1ccc(OCc2ccc(C(=O)O)cc2)c(OC)c1	185891	XGTXCAPDJPVYQY-UHFFFAOYSA-N	300.354	3.925	0	50	DHAA	biogenic
Fc1cccc([C@@H]2C[C@H](c3cccs3)Nc3ncnn32)c1	221865	NUITZTVPBMXDFQ-OLZOCXBDSA-N	300.362	3.625	0	50	DHAA	
Cc1[nH]c2ccc(CN3C(=O)c4ccccc4C3=O)cc2c1C	249611	MAHZPVULMSXVDS-UHFFFAOYSA-N	304.349	3.581	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2ccccc2F)c1)c1ccco1	317053	SYBPNZMKTBHHFE-UHFFFAOYSA-N	324.311	3.923	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)/C=C/c1cccc2ccccc12	357608	DDKDHNUJOJYNKW-OUKQBFOZSA-N	316.360	3.591	0	50	DHAA	
Nc1ccc(Br)cc1[C@H](O)c1ccccc1Cl	432904	ZUXDXWPXEXSRSL-CYBMUJFWSA-N	312.594	3.766	0	50	DHAA	
Cc1ccnc(NC(=S)NC(=O)c2cccc3ccccc23)c1	450665	WRLVKDQKNGFCEE-UHFFFAOYSA-N	321.405	3.670	0	50	DHAA	
O=C(Nc1cccnc1)c1cccc2c1C(=O)c1ccccc1-2	826956	MNGPTZVSFXZRFN-UHFFFAOYSA-N	300.317	3.545	0	50	DHAA	
CCOC(=O)c1cc(-c2ccccc2)n(CCCC(=O)O)c1C	2944759	WMRNFMBTPIPBCF-UHFFFAOYSA-N	315.369	3.505	0	50	DHAA	
Cc1scc(-c2nnc(S)n2Cc2ccccc2)c1C	6556493	JNTXWKHYXKFUPD-UHFFFAOYSA-N	301.440	3.960	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C[C@@H](C)O1	6699809	IFJBNXFAEBXULF-RKDXNWHRSA-N	303.189	3.635	0	50	DHAA	
CCc1ccc(NC(=O)N[C@H](C)c2ccc3c(c2)OCO3)cc1	15934231	KEOQYPMORPBHTK-GFCCVEGCSA-N	312.369	3.860	0	50	DHAA	
CN1CCC(CCN(C)Cc2ccccc2C(F)(F)F)CC1	20661416	WFNIXIHZHNUHLT-UHFFFAOYSA-N	314.395	3.869	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2c(Br)cccc2C1	21148112	YSAAGRAKROVFRY-UHFFFAOYSA-N	312.207	3.742	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2cccc(Br)c2C1	44137607	GKXSAKJDUDGJFB-UHFFFAOYSA-N	312.207	3.742	0	50	DHAA	
Fc1ccccc1N1CCN(Cc2cccc(Cl)c2)CC1	55544059	KSDRURNLGLVCQX-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
Cc1nc(CN2CCCC[C@H]2CCc2ccc(O)cc2)co1	72121937	UNKMZAOOSSJFFL-KRWDZBQOSA-N	300.402	3.676	0	50	DHAA	
CCn1cc(C(=O)Nc2nc(-c3ccc(C)s3)cs2)cn1	74401219	QILLHFCTKHWTHQ-UHFFFAOYSA-N	318.427	3.649	0	50	DHAA	
CCc1ncc(C(=O)N2CCC(CCc3ccccc3)CC2)cn1	91636553	VHTXRNVOVBYFGQ-UHFFFAOYSA-N	323.440	3.524	0	50	DHAA	
CC(C)c1cc(C(=O)N2CC[C@H](c3ccccc3)C2)cc(O)n1	121386683	AUFVADACWGICFP-HNNXBMFYSA-N	310.397	3.540	0	50	DHAA	
Cc1ccccc1[C@H](C)N1CCC(CC(=O)N2CCCC2)CC1	178302869	JPLIFQJEHFNKGW-KRWDZBQOSA-N	314.473	3.781	0	50	DHAA	
Cc1ncc(C(=O)N[C@H]2CCc3ccc(C(C)C)cc32)c(C)n1	189224881	FWRQCACJWXNDLL-SFHVURJKSA-N	309.413	3.634	0	50	DHAA	
Cc1ccc(F)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1	252495995	PEDGCEFBAVGWLA-UHFFFAOYSA-N	307.390	3.860	0	50	DHAA	
CCCSc1ccc(NC(=O)NCc2cnc(C)cn2)cc1	299792727	GSRGPSDMDYFRMS-UHFFFAOYSA-N	316.430	3.609	0	50	DHAA	
CCC[C@H](NC(=O)c1c(F)ccc(C)c1Cl)c1nccn1C	299800176	WVPSOYMENNTTDR-LBPRGKRZSA-N	323.799	3.792	0	50	DHAA	
CC[C@@H](COC)NC(=O)c1cccc(-c2cc(C)ccc2O)c1	426490013	BMYZLTIQEJLFQV-INIZCTEOSA-N	313.397	3.522	0	50	DHAA	
CC(=O)[C@H](OC(=O)c1ccc2ncsc2c1)c1ccccc1	764539887	ZRIMLERUAPMEHI-INIZCTEOSA-N	311.362	3.783	0	50	DHAA	
CSCc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)o1	824920106	POYZDXJUIWDRTM-JTQLQIEISA-N	303.383	3.718	0	50	DHAA	
COc1cc(F)c(C(=O)Nc2ccnn2C2CCCC2)c(F)c1	1354110386	PIKMRJVFSLQMFQ-UHFFFAOYSA-N	321.327	3.537	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1c(C)oc2c1C(=O)CCC2	1506399704	CJURJUFGTREAPR-CYBMUJFWSA-N	301.386	3.678	0	50	DHAA	
C[C@@H](C=C1CCCCC1)N[C@H](c1nccn1C)C1CCOCC1	1615057334	SBXNFNVBZRYQLS-YJBOKZPZSA-N	317.477	3.756	0	50	DHAA	
O[C@@H]1CCCC[C@@H]1CCNc1cncc(-c2ccc(F)cc2)n1	2325855349	TYKYNWSTZYSFRN-RHSMWYFYSA-N	315.392	3.636	0	50	DHAA	
CCc1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1	291909	QMASGHQEGHRBED-INIZCTEOSA-N	322.408	3.549	0	50	DHAA	
COc1cc(C=O)cc(Cl)c1OC(=O)c1ccc(C)cc1	317763	HBVPGFSJJVNADM-UHFFFAOYSA-N	304.729	3.689	0	50	DHAA	
CC[C@H](C)N(C(C)=O)c1ccc(N(C(C)=O)[C@H](C)CC)cc1	390435	RKKIUOJPJCINRW-OKILXGFUSA-N	304.434	3.989	0	50	DHAA	
O=C(Nc1ccc(F)cc1)N[C@H]1NC(c2ccccc2)=CS1	399259	ZRDGMUUXDKGALQ-MRXNPFEDSA-N	315.373	3.566	0	50	DHAA	
COc1cccc([C@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)c1	2782692	MJUKBGMCQJNCNH-CHWSQXEVSA-N	311.307	3.860	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1	2938804	UKSBERAZAZWFSE-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
COc1ccc(CN2C(=O)c3cccc4cccc(c34)C2=O)cc1	4275502	IQOALYXGGXPZQO-UHFFFAOYSA-N	317.344	3.645	0	50	DHAA	
O=C(NCc1ccccn1)c1cccc(Oc2ccccc2)c1	6715684	CHEOLCKGBKAXGM-UHFFFAOYSA-N	304.349	3.804	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(C(=O)Nc2ccc(Br)cc2)C1	6726917	CRZIGQCEMAYOOD-GHMZBOCLSA-N	311.223	3.959	0	50	DHAA	
CCN(Cc1c[nH]nc1-c1ccc(C)c(C)c1)C[C@H]1CCCO1	11819800	UUBIODINCSCANT-GOSISDBHSA-N	313.445	3.694	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1	12138368	ZPZNUZWBSZWMLZ-UHFFFAOYSA-N	310.397	3.776	0	50	DHAA	
CO[C@H]1CCCN(Cc2nc(-c3ccccc3C)oc2C)C1	15074625	VKVLFNPSIXLVIJ-HNNXBMFYSA-N	300.402	3.569	0	50	DHAA	
Cc1nn(-c2ccccc2)c(O)c1C(=O)c1ccc(Cl)cc1	18323795	PAYUZNASXZTNFC-UHFFFAOYSA-N	312.756	3.771	0	50	DHAA	
CN(CCc1cn[nH]c1)Cc1cc(C2CC2)nc2ccccc12	20637144	KWYJMEJFMFSZRI-UHFFFAOYSA-N	306.413	3.510	0	50	DHAA	
COc1ccc(OCCCOc2c(OC)cccc2OC)cc1	22238517	ZINYDHDAXXPFTA-UHFFFAOYSA-N	318.369	3.560	0	50	DHAA	
CN1C/C(=C\c2cccs2)C(O)/C(=C/c2cccs2)C1	31904895	RVAIPRMTUHGUHJ-QHKWOANTSA-N	303.452	3.583	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	36620485	PTQGPPPBIWJVHU-KRWDZBQOSA-N	319.401	3.660	0	50	DHAA	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@]12C(=O)CC[C@@H]1C2(C)C	43762258	UYJUVLYJGWENSM-IDJSLIICSA-N	306.446	3.996	0	50	DHAA	
CC[C@@H](C)N(Cc1ccsc1)Cc1cccc(OCCO)c1	55035883	DVZIGLQEMIWXOT-OAHLLOKOSA-N	319.470	3.920	0	50	DHAA	
Fc1ccc(N2CCN(Cc3c[nH]c4ccccc34)CC2)cc1	60050085	PCLWAFVRAWUFRN-UHFFFAOYSA-N	309.388	3.629	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)N(Cc1ccsc1)C1CC1	65461109	DWNJXOLXWBZZOG-DLBZAZTESA-N	312.438	3.978	0	50	DHAA	
CN(CCCOc1ccccc1)C[C@@H]1CCCN2CCCC[C@H]12	72130788	MGHFCTIRXBVKCR-AZUAARDMSA-N	316.489	3.652	0	50	DHAA	
COCCc1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1	72140287	YFDDBOFZMWGNCJ-PKOBYXMFSA-N	303.446	3.519	0	50	DHAA	
Cc1cccc(SC2CCN(C(=O)C3CCOCC3)CC2)c1	77470253	VWYVGBICDJLVFM-UHFFFAOYSA-N	319.470	3.505	0	50	DHAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2nc3ccccc3o2)C1	110567994	KKUPGGATJAVMQL-VGWMRTNUSA-N	324.424	3.970	0	50	DHAA	
Cc1cc(NC(=O)c2cccc(C)c2Br)ccn1	120757801	OYYSCLBVWKBGDC-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
FC(F)(F)c1cc(Br)ccc1N1CCSC1	169725694	BNKVBMYITRUIIW-UHFFFAOYSA-N	312.154	3.979	0	50	DHAA	
CC[C@H](Nc1cnn(-c2ccccc2F)c1C)c1nccn1C	170593083	GCDYBARXUBNECV-AWEZNQCLSA-N	313.380	3.617	0	50	DHAA	
CC(C)(C)OC(=O)c1ccc(CNc2ccc(F)cn2)cc1	170609076	KBEWUBCYOJWTLB-UHFFFAOYSA-N	302.349	3.788	0	50	DHAA	
Cc1ccc(NC(=O)c2cccnc2SC(F)F)cc1O	170667954	PUYCBHFBSUDHOG-UHFFFAOYSA-N	310.325	3.663	0	50	DHAA	
Cc1ccc(Oc2ccccc2)c(NC(=O)C2CCNCC2)c1	237805775	SXCBERUCRQTINX-UHFFFAOYSA-N	310.397	3.725	0	50	DHAA	
CCc1noc([C@@H]2[C@H]3CC[C@@H]4[C@@H](CC[C@H]32)C4(Cl)Cl)n1	243900898	AXJUXMMNIGGKBT-KNDBQHFLSA-N	301.217	3.956	0	50	DHAA	
c1cncc(-c2nnc(CN3CCCCC[C@@H]3c3ccco3)o2)c1	244764050	PAJXTIGRNTXLKX-OAHLLOKOSA-N	324.384	3.842	0	50	DHAA	
Cc1cc(F)ccc1NC(=O)N(CC1CCC1)C[C@@H]1CCCO1	299755775	CSWQENLDTUVPJS-INIZCTEOSA-N	320.408	3.947	0	50	DHAA	
CCCCn1c(=N)n(CC(=O)c2ccc(C)cc2)c2ccccc21	367735684	DSWQSRHNYJSUQY-UHFFFAOYSA-N	321.424	3.914	0	50	DHAA	
COc1ccc2[nH]c(CNC(=O)N3CCCCCCC3)cc2c1	426393065	RISZMROJTXWJMQ-UHFFFAOYSA-N	315.417	3.652	0	50	DHAA	
COc1ccc(F)cc1-c1ccc(Cn2nc(C)cc2C)cn1	426544759	KEMQYQJIONBXPK-UHFFFAOYSA-N	311.360	3.758	0	50	DHAA	
COc1ccc2[nH]cc(CCNc3cc(C(C)C)ncn3)c2c1	603397437	BVUCPFDMJHWHPP-UHFFFAOYSA-N	310.401	3.745	0	50	DHAA	
Cc1cccc2oc(C(=O)N[C@@H](C)c3noc(C(F)F)n3)cc12	822512552	AWAYXKVGJLSIFZ-QMMMGPOBSA-N	321.283	3.553	0	50	DHAA	
COc1ccc2[nH]c(CN[C@@H]3CCN(c4ccccc4)C3)cc2c1	824758397	AKQRTSQSDIWNFB-MRXNPFEDSA-N	321.424	3.545	0	50	DHAA	
Cc1nc2c(NC(=O)Cc3cccc4ncccc34)cccc2o1	1128979570	PDZQMDCYCRXZFU-UHFFFAOYSA-N	317.348	3.866	0	50	DHAA	
Cc1cncc(C(=O)N2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)c1	1529186661	JQCUSGAEAKEQGB-MOPGFXCFSA-N	324.424	3.628	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc3c(c2)COCC3)c(C)n1C1CC1	2325781936	FJQXEHSKRLKGOL-UHFFFAOYSA-N	310.397	3.765	0	50	DHAA	
COCc1cc(CN2CCCc3ccccc3C2)ccc1OC	2356139776	XIZSIIGUMCYPQX-UHFFFAOYSA-N	311.425	3.790	0	50	DHAA	
CN(C)Cc1ccc(-c2cc(F)cc3cccnc23)c(CO)c1	2356154269	PEVUKIVUXOYIFY-UHFFFAOYSA-N	310.372	3.595	0	50	DHAA	
O=C(CSc1cccc2cccnc12)NCc1ccccc1	36113	ZKWPUPUWXISMAA-UHFFFAOYSA-N	308.406	3.643	0	50	DHAA	
COc1ccc(CCC(=O)NCCc2cccc(Cl)c2)cc1	168575	NAJOZNUJSCICCJ-UHFFFAOYSA-N	317.816	3.640	0	50	DHAA	
C[C@@H](Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2	308901	REWKVXNHCMSHJT-LLVKDONJSA-N	301.367	3.535	0	50	DHAA	
O=S(=O)(Nc1cccc(Cl)c1)c1ccc(Cl)cc1	374088	WODOCQYEVFOZDC-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)o3)c2)o1	375753	RUFPAIKZWDBCPN-UHFFFAOYSA-N	324.336	3.994	0	50	DHAA	
COc1ccc(Cl)cc1C1=N/C(=C/c2ccc(C)o2)C(=O)O1	382039	IMAMAQXMPRPGSX-MDWZMJQESA-N	317.728	3.595	0	50	DHAA	
Cc1ccccc1OCCCn1c(CCCO)nc2ccccc21	2666067	DRXSBHJANBTMGM-UHFFFAOYSA-N	324.424	3.739	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1cccc(C)c1C	2985181	KZFUPGBDBZMADR-UHFFFAOYSA-N	300.354	3.582	0	50	DHAA	
C[C@H]1CN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C[C@H](C)O1	4589533	VZIYGZNKPNNMAY-KDWLXDBESA-N	321.420	3.863	0	50	DHAA	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	5529857	CHNXZKVNWQUJIB-ZWJPJJENSA-N	312.453	3.883	0	50	DHAA	biogenic
CC(=O)c1cnc(Nc2nc(C)c3cc(C)cc(C)c3n2)nc1C	10157433	KTYCKBHTOHVFIC-UHFFFAOYSA-N	321.384	3.600	0	50	DHAA	
C/C=C(\C)CN(CCc1ccccc1)C[C@H]1CCCN(C)C1	15074094	CWFXSUWQNJAGCQ-VXQLYJCQSA-N	300.490	3.839	0	50	DHAA	
CCCCn1c(=N)n(CC(=O)c2cccs2)c2ccccc21	19720562	KTZQIVMMKFTMDK-UHFFFAOYSA-N	313.426	3.667	0	50	DHAA	
Cc1oc(-c2ccoc2)nc1CN1CCOc2ccccc2C1	19740201	YYFHXNKUMOFLNN-UHFFFAOYSA-N	310.353	3.638	0	50	DHAA	
COc1ccc(C(=O)NCc2cc(C)cc3c(C)c(C)[nH]c23)o1	71748890	BYBMHIQMAAKGDP-UHFFFAOYSA-N	312.369	3.625	0	50	DHAA	
Cc1ccc2nc(C)cc(C(=O)N(C)C3CCSCC3)c2c1	77470633	QRHZBLDKVHSIHZ-UHFFFAOYSA-N	314.454	3.819	0	50	DHAA	
CCCOC[C@H]1CCN(C(=O)c2ccc3oc(C)cc3c2)C1	91770629	ZJRCDTNZTHJMSB-AWEZNQCLSA-N	301.386	3.630	0	50	DHAA	
CS[C@H](C)Cc1cn(Cc2ccc3sccc3c2)nn1	91906809	UNWLMADKGFGYEN-LLVKDONJSA-N	303.456	3.835	0	50	DHAA	
CCC1CCC(NC(=O)c2ccccc2[S@@](=O)CC)CC1	121635297	XAKQYXXKPKHGIU-OCJVHDGVSA-N	307.459	3.513	0	50	DHAA	
CC(C)(C)Oc1ccncc1NC(=O)Cc1ccccc1F	131869951	JNUOKLLNELEVDA-UHFFFAOYSA-N	302.349	3.579	0	50	DHAA	
CCOC(=O)[C@@H](CCC(=O)OC(C)(C)C)c1ccccc1F	136032534	ADNXBYLHNWLAHQ-ZDUSSCGKSA-N	310.365	3.594	0	50	DHAA	
CCC(CC)CN(CC)C(=O)c1ncc(Br)s1	170607925	OLKVKLVBOCKHGD-UHFFFAOYSA-N	319.268	3.804	0	50	DHAA	
CC(C)c1nnc(NC(=O)[C@H]2C[C@]23CCc2ccccc23)s1	175215101	QHTCIJMKHJOBST-DYVFJYSZSA-N	313.426	3.504	0	50	DHAA	
c1ccc(COCCCN2CCCN(C3CCCC3)CC2)cc1	182404143	OKGMYUCFOFWSDL-UHFFFAOYSA-N	316.489	3.544	0	50	DHAA	
C[C@H](NC[C@@H]1CCC[C@@H](O)C1)c1ccc(Br)s1	221898930	NBNASDKABFTIJP-HBNTYKKESA-N	318.280	3.712	0	50	DHAA	
CN(CCN1C[C@H]2CC[C@@H]1C2)Cc1ccccc1C(F)(F)F	244828535	TXZLNQVAFTUHKO-DZGCQCFKSA-N	312.379	3.622	0	50	DHAA	
CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc(C)c1	245326833	LZBGPTPSIUIREA-USXIJHARSA-N	315.413	3.858	0	50	DHAA	
C[C@H](N)C1CCN(C(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)CC1	246662547	DMPHRKFOMGINLX-PNHOKKKMSA-N	322.452	3.529	0	50	DHAA	
Cc1noc(C)c1CS(=O)(=O)CC[C@@H]1C[C@@H](C)C[C@@H](C)C1	252015199	VIQUUGZOICLNJP-JYAVWHMHSA-N	313.463	3.669	0	50	DHAA	
CC(C)[C@@H]1CC[C@H](C)CCN1C(=O)NCC(C)(C)C[C@H](C)O	252512130	NAEPIJMVZPNQQA-JYJNAYRXSA-N	312.498	3.640	0	50	DHAA	
O=C(O)[C@@H]1CCCN1Cc1csc(-c2ccc(Cl)cc2)n1	262650781	LFIJCWKZMVRRGI-ZDUSSCGKSA-N	322.817	3.513	0	50	DHAA	
C[C@@H](C(=O)NCc1nc(-c2ccccc2F)cs1)C1CC1	279074760	RYALOSFTOYLFLN-SNVBAGLBSA-N	304.390	3.612	0	50	DHAA	
Cc1cc(NC(=O)N2CC(C)(C)C[C@@H]2c2ccccc2)n(C)n1	331541897	MYNGNVDMPRFCCN-OAHLLOKOSA-N	312.417	3.734	0	50	DHAA	
c1cncc(-c2nc3n(n2)C2(CCCC2)Nc2ccccc2-3)c1	408525848	YQZYXTZHUOPHAG-UHFFFAOYSA-N	303.369	3.659	0	50	DHAA	
CCc1nc(C)c(CN[C@H]2CCN(c3ccc(F)cc3)C2)s1	534676165	CVIKHTGZRPLOAU-AWEZNQCLSA-N	319.449	3.522	0	50	DHAA	
C[C@@H](NC(=O)c1cnn(Cc2ccccc2)c1)C1=CCCCC1	670452499	IECHUFFSLOJBIV-OAHLLOKOSA-N	309.413	3.550	0	50	DHAA	
CCc1ccc(CNC2CCN(c3cccc(C)c3)CC2)nc1	952980478	QTZKJEDTVIGNRB-UHFFFAOYSA-N	309.457	3.711	0	50	DHAA	
CCn1nc(C)c([C@@H](C)NCc2ccnn2-c2ccccc2)c1C	1506397162	OSAGOCZAABUNLX-CQSZACIVSA-N	323.444	3.556	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@H](F)C3CCC3)[C@@H]2C)cc1F	1875298407	ZRWZNVUFWHYGCA-JDSLSITLSA-N	323.383	3.677	0	50	DHAA	
FC(F)(F)[C@H]1CCC[C@@H](Cn2ccc(-c3nccs3)n2)O1	1875369125	RMAVBQWYYJIDLX-GXSJLCMTSA-N	317.336	3.507	0	50	DHAA	
c1ccc2cc(CSc3nncn3C3CCNCC3)ccc2c1	2325783401	WOMHJHLIJDEKFQ-UHFFFAOYSA-N	324.453	3.648	0	50	DHAA	
c1cc(OCCn2ccnc2)cc(-c2cccc3c2OCCC3)c1	2325855732	MSVLRCVZVWCRSL-UHFFFAOYSA-N	320.392	3.954	0	50	DHAA	
O=C(c1ccccc1-c1ccccc1)N1[C@H]2CCC[C@@H]1C[C@H](O)C2	2356162788	KAJXXNRIRTVNRH-PIIMJCKOSA-N	321.420	3.872	0	50	DHAA	
Cc1c(C)c2ccc(OCc3ccc(C(=O)O)cc3)cc2oc1=O	403694	JLRVZPQTERQQAA-UHFFFAOYSA-N	324.332	3.687	0	50	DHAA	biogenic
CC1=NN(C(=S)c2ccccc2)[C@](C)(O)[C@H]1Cc1ccccc1	432596	AGLUYOLFYBCAIL-PKOBYXMFSA-N	324.449	3.621	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1	444597	GLMJBYZNHYAMBE-UHFFFAOYSA-N	306.749	3.924	0	50	DHAA	
CCN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1C	449769	VPGITJNOVNWTOG-PKNBQFBNSA-N	309.365	3.790	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	461745	VSMUYYFJVFSVCA-NEPJUHHUSA-N	316.184	3.823	0	50	DHAA	in-vitro
COc1nc2ccc(C)cc2cc1-c1noc(-c2cccnc2)n1	1075833	YXXRNTFBFSSQRP-UHFFFAOYSA-N	318.336	3.664	0	50	DHAA	
C[n+]1ccc(C(CC(=O)C(C)(C)C)CC(=O)C(C)(C)C)cc1	3107435	LZDYDKSFVOMARM-UHFFFAOYSA-N	304.454	3.605	0	50	DHAA	
O=C(Nc1nccs1)c1cccc(OCc2ccccc2)c1	3549574	KJFAXPIVZKKTNK-UHFFFAOYSA-N	310.378	3.974	0	50	DHAA	
COc1cc(CC[C@@H](O)c2ccc(C)cc2)cc(OC)c1OC	4088797	WXMSZEMWEGHABV-MRXNPFEDSA-N	316.397	3.687	0	50	DHAA	
C[C@H](NC(=O)C(C)(C)C)c1nc(-c2ccccc2Cl)no1	4998091	FXLBZYABTSVWFT-VIFPVBQESA-N	307.781	3.613	0	50	DHAA	
CC(C)NC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1	12138238	DDWAMWKSWFPJEE-UHFFFAOYSA-N	316.788	3.731	0	50	DHAA	
COc1ccc(-c2nc(CN(C)CC(C)C)c(C)o2)c(OC)c1	14955019	WNAMXVHVLUYZNF-UHFFFAOYSA-N	318.417	3.755	0	50	DHAA	
c1csc(-c2noc(CN3CCC[C@H]3c3nccs3)n2)c1	20205589	HKVQYCAHHMXTCY-JTQLQIEISA-N	318.427	3.592	0	50	DHAA	
COCc1noc(-c2ccc(N[C@H](C)c3cccs3)nc2)n1	20878186	FMZOURYOWLXGLI-SNVBAGLBSA-N	316.386	3.513	0	50	DHAA	
Fc1ccc([C@]2(c3noc(C4=CCCCC4)n3)CCOC2)cc1	23231820	NTEGEVOYXHYSOX-SFHVURJKSA-N	314.360	3.873	0	50	DHAA	
CSCCc1nc(C(C)C)nn1-c1cccc2cccnc12	65431554	ADCGVPRFGMZKRA-UHFFFAOYSA-N	312.442	3.844	0	50	DHAA	
Cc1cnc(Cn2ccnc2-c2cccc(C(F)(F)F)c2)cn1	71747584	PJPKFDILSZNUBO-UHFFFAOYSA-N	318.302	3.716	0	50	DHAA	
CCCCn1ccnc1[C@H]1CCCN(Cc2scnc2C)C1	95387255	UMEJFKQNSWELQF-HNNXBMFYSA-N	318.490	3.828	0	50	DHAA	
Cn1c(CN(CC(F)(F)F)C2CC2)nc2cc(Cl)ccc21	125759987	GTVSTVJKRAUGPT-UHFFFAOYSA-N	317.742	3.753	0	50	DHAA	
CCC[C@@H](CNC1CCN(CC(F)F)CC1)c1ccccc1	170591958	RELZNSWVOJXZNC-INIZCTEOSA-N	310.432	3.889	0	50	DHAA	
Cc1ncsc1CN(C)C(=O)CCc1c[nH]c2ccccc12	171684725	DWFWFSLTZIWLKW-UHFFFAOYSA-N	313.426	3.524	0	50	DHAA	
O=C(OCc1cc(-c2cccc(F)c2)on1)[C@@H]1CC=CCC1	225621051	SCDVYDAOBAGUOY-GFCCVEGCSA-N	301.317	3.880	0	50	DHAA	
C[C@H]1C[C@@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1	252570794	XFRDDBXPGZGLHJ-WFASDCNBSA-N	323.425	3.583	0	50	DHAA	
Cc1cc(CN[C@H]2CCCO[C@@H]2c2ccncc2)ccc1F	275467810	HMJLZYDABKRKPR-ZWKOTPCHSA-N	300.377	3.539	0	50	DHAA	
Cc1cc2cc(C(=O)N3CCO[C@H](CC(C)C)C3)ccc2o1	584900614	IVUBMGWODCHUIN-MRXNPFEDSA-N	301.386	3.628	0	50	DHAA	
C[C@@]1(NC(=O)Cc2noc3ccccc23)CCCc2ccccc21	625036284	FBVKVHKLPZVBEE-HXUWFJFHSA-N	320.392	3.738	0	50	DHAA	
O=C(NCc1ccc(Oc2ccccc2)nc1)[C@H]1CC12CCC2	675319382	AROAEDQBCNMFDP-MRXNPFEDSA-N	308.381	3.680	0	50	DHAA	
COC1CC(NC(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)C1	758706937	ATRXGZGPQCCXGB-UHFFFAOYSA-N	316.445	3.661	0	50	DHAA	
CCCc1nc(C)c(CNC(=O)c2csc(C(C)=O)c2)s1	823015152	DIQUAFGAOMACHX-UHFFFAOYSA-N	322.455	3.598	0	50	DHAA	
CC(C)c1ncc(CN[C@@H](C)c2ccccc2-n2cccn2)cn1	952974912	QUSBVBMYMFGWDJ-HNNXBMFYSA-N	321.428	3.637	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2ccc(OC(F)F)cc2)c1C	1529161391	HIFNWMUSZBFEOV-UHFFFAOYSA-N	323.343	3.764	0	50	DHAA	
Cc1cc(C)cc(-n2nnnc2Sc2nc3ccccc3o2)c1	1875252749	UMWZGHVAHGGQGF-UHFFFAOYSA-N	323.381	3.572	0	50	DHAA	
CC(C)c1ccc([C@@H](C)NC(=O)N=S2(=O)CCCC2)cc1	1875298221	RZZQZRLPOZDXGF-CYBMUJFWSA-N	308.447	3.842	0	50	DHAA	
O=C(N[C@H]1CC[C@H]2CC[C@H]1O2)c1cc(C2CC2)nc2ccccc12	1875299552	OOAIUSZORICNPL-SOVGHPHASA-N	322.408	3.552	0	50	DHAA	
C[C@@H]1CN(C2CC2)CCN1Cc1ccc2c(c1)Cc1ccccc1-2	2100544990	NGGQACGDGRMTTQ-MRXNPFEDSA-N	318.464	3.926	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1	117694	RAKJZEFCWOZLAP-UHFFFAOYSA-N	313.353	3.513	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1ccc(Br)cc1	201143	WGWVCSNOKVXKTB-UHFFFAOYSA-N	304.187	3.721	0	50	DHAA	
Cc1ccc(NC(=O)Cn2cc(C=O)c3ccccc32)cc1C	245597	CCNSNJUWVRKWIK-UHFFFAOYSA-N	306.365	3.709	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2cccc3c2CCCC3)c1	299347	BWOZNAFPUOEJTG-UHFFFAOYSA-N	311.381	3.835	0	50	DHAA	
CCOc1ccc(NC(=O)[C@H](C)Sc2ccccn2)cc1	469357	CMNGBUZTPFRJGR-LBPRGKRZSA-N	302.399	3.600	0	50	DHAA	
Cc1sc(NC(=O)c2cccc3ccccc23)c(C(N)=O)c1C	484186	PWVKQDZEYPTDOE-UHFFFAOYSA-N	324.405	3.869	0	50	DHAA	
CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cs1	2743956	RYFLHOTVNFKHOA-UHFFFAOYSA-N	322.455	3.730	0	50	DHAA	
CCCCN1C(=O)S/C(=C\c2ccc(OC)c(C)c2)C1=O	2813264	KXOIYVHRQUNFJA-UVTDQMKNSA-N	305.399	3.840	0	50	DHAA	
CCN(CC)C(=S)N(C(=S)N(CC)CC)c1ccccc1	3121342	YPRJOVKHDOETNO-UHFFFAOYSA-N	323.531	3.746	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)Cc2nc(NC3CCCC3)ncc21	4741288	VSOCYTSVRVJJPD-AWEZNQCLSA-N	307.397	3.744	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1	12138369	YCPAEHDDUDLSHH-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)Nc1ccccc1	12655777	QMVOVIVYPUFDEL-PKOBYXMFSA-N	321.424	3.835	0	50	DHAA	biogenic
Cc1ccc(C)c(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1	12864848	AMBKFOXZEGKQBR-UHFFFAOYSA-N	316.445	3.527	0	50	DHAA	
Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nc2cccc(C)n2)c1	13331032	FWPQDAYAXQNYJR-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
O=C(Cc1c(F)cccc1Cl)N1CCC[C@H]1c1ccco1	15835928	AMLXVNIRZUBDGE-AWEZNQCLSA-N	307.752	3.978	0	50	DHAA	
CC(C)N1C[C@H](c2nc(-c3ccc(Cl)s3)c[nH]2)CC1=O	23398122	BCRGADJEAMRMTA-SECBINFHSA-N	309.822	3.516	0	50	DHAA	
Cc1noc(C)c1Cn1cnc(-c2ccccc2)c1[C@H]1CCOC1	65386233	ZSXMLAGVVZXKAK-INIZCTEOSA-N	323.396	3.707	0	50	DHAA	
Cc1ccccc1-c1nc(CN2CCC[C@@H](CCN)C2)c(C)o1	67654482	OXBFYQSJTCHJGS-INIZCTEOSA-N	313.445	3.519	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2cc3c([nH]c2=O)CC[C@@H](C)C3)cc1	71384755	FQEPOGSCFCTDDF-CYBMUJFWSA-N	324.424	3.875	0	50	DHAA	
Cc1cc(CNC(=O)c2cnn(C(C)C)c2)c2[nH]c(C)c(C)c2c1	71439789	YEAUAAUAPOEKSE-UHFFFAOYSA-N	324.428	3.801	0	50	DHAA	
Cc1nc(CN2CCCC[C@@H]2CCc2ccc(O)cc2)co1	72121936	UNKMZAOOSSJFFL-QGZVFWFLSA-N	300.402	3.676	0	50	DHAA	
O=C(c1ccco1)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1	72447817	ZQQREDFPSULDAH-CQSZACIVSA-N	313.332	3.662	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(N(C)Cc3cccc(O)c3)n2n1	72463242	ZOMNYQLBGHFSBU-UHFFFAOYSA-N	310.401	3.503	0	50	DHAA	
CN(C(=O)CN1CCC[C@](C)(c2ccccc2)C1)c1ccccc1	91474896	ZLFGWDIVPSGOOL-NRFANRHFSA-N	322.452	3.703	0	50	DHAA	
COc1ccc(Cl)c(NC(=O)N[C@@H](C)c2cccc(O)c2)c1	112421438	RAHRTRLSBRUQJZ-JTQLQIEISA-N	320.776	3.937	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)Nc1ccc(-c2cc[nH]n2)cc1	122020526	ZUPHFFFLRGTMII-UHFFFAOYSA-N	323.356	3.895	0	50	DHAA	
CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1OCCc2ccccc21	136608395	XTSBYLSDURERLL-KRWDZBQOSA-N	315.800	3.612	0	50	DHAA	
CN(C(=O)C[C@@H]1C(=O)Nc2ccccc21)C1CCC(C)(C)CC1	152664842	RVGZAVHABFYJBD-HNNXBMFYSA-N	314.429	3.540	0	50	DHAA	
CCOC(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)cc2c1	168986194	ZDSJBFGCCFUSDK-UHFFFAOYSA-N	310.309	3.920	0	50	DHAA	
CCC[C@@H]1CCCCN1C(=O)NCc1ccc([C@H](C)O)cc1	185830084	KMOHHYGOCMRMLS-WMLDXEAASA-N	304.434	3.604	0	50	DHAA	
CC(=O)c1cc(CN2CCCC[C@H]2CCn2cccn2)cs1	216443785	HLSAWVVYRNSXBX-INIZCTEOSA-N	317.458	3.592	0	50	DHAA	
Cc1noc(C)c1CN1CCC[C@H](OCc2ccccc2F)C1	253420032	FMWPQMBFPCIHFT-INIZCTEOSA-N	318.392	3.612	0	50	DHAA	
Oc1cccc2c1CCC[C@@H]2Nc1nccc(C(F)(F)F)n1	302661541	FCGYPUQJXUIXKO-NSHDSACASA-N	309.291	3.691	0	50	DHAA	
CC(C)c1ccc(CN(C(=O)[C@H](C)c2cncnc2)C2CC2)cc1	328596184	WIJBHHRECFYDTM-OAHLLOKOSA-N	323.440	3.895	0	50	DHAA	
Cc1ccc(C(=O)N(C)Cc2nc3ccccc3o2)n1C(F)F	426513474	BJSQAVCHLUTBQI-UHFFFAOYSA-N	319.311	3.605	0	50	DHAA	
CCN(Cc1ccc(C)o1)C(=O)c1cccc(-c2cncn2C)c1	426707363	FXXRXZNDCGFJGB-UHFFFAOYSA-N	323.396	3.651	0	50	DHAA	
CC(C)CCN1CC[C@@H](N(C)[C@H](C)c2nccs2)CCC1=O	821114401	VVIJWQPZMLTWAV-CABCVRRESA-N	323.506	3.563	0	50	DHAA	
CSC(C)(C)C[C@@H](C)NCCc1cnn(-c2ccccc2)c1	952971017	XKXAUNVCHXEJSF-OAHLLOKOSA-N	317.502	3.925	0	50	DHAA	
CC(C)c1ocnc1C(=O)N(C)Cc1cccc2cnccc12	1506402451	SGZBLMOAIBNODY-UHFFFAOYSA-N	309.369	3.618	0	50	DHAA	
CCC[C@H](C(=O)Nc1c(C)nn(CCC)c1C)n1cccc1	1529120101	TWAZHIFANRQBOG-OAHLLOKOSA-N	302.422	3.691	0	50	DHAA	
C[C@H](c1cccc(F)c1)n1cc(-c2ccc3c[nH]nc3c2)nn1	1875349524	AOUPYPZTBWHPFA-LLVKDONJSA-N	307.332	3.570	0	50	DHAA	
C[C@@H](NCCN1CCCc2ccccc21)c1ccc2c[nH]nc2c1	2325857324	XOAQXKHIFXEVHC-OAHLLOKOSA-N	320.440	3.666	0	50	DHAA	
CCOC(=O)c1c(N)sc(C)c1-c1ccc(OCC)cc1	148896	OEHRJEXNVGPCAM-UHFFFAOYSA-N	305.399	3.881	0	50	DHAA	
FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccco2)n1	213262	RXXPQZUYIODPCX-UHFFFAOYSA-N	309.247	3.961	0	50	DHAA	
CCc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1	380173	ASDUWAWRJPDXAX-UHFFFAOYSA-N	303.427	3.975	0	50	DHAA	
Cc1ccc(C2=Nn3c(nnc3-c3cccc(F)c3)SC2)cc1	424477	AGCRYLBAKMABNN-UHFFFAOYSA-N	324.384	3.751	0	50	DHAA	
CN(Cc1ccccc1)C(=O)Cc1ccc(Br)cc1	455638	PDMREMBUAJFASW-UHFFFAOYSA-N	318.214	3.650	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)c2ccccc2C)cc1	475422	MEHTZOPYRODFEV-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
COC(=O)c1cccc(NC(=O)c2c(F)cccc2Cl)c1	3559149	NKMNRQWCURFDCL-UHFFFAOYSA-N	307.708	3.518	0	50	DHAA	
COc1ccc(NC(=O)c2c(F)cccc2Cl)cc1OC	3565522	MNLWHOZFXXFZDB-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
Cc1ccc(NC(=O)[C@]2(c3ccccc3)CCC(=O)[C@@H]2C)cc1	5019423	MRQHYIGWVUXPHZ-MGPUTAFESA-N	307.393	3.871	0	50	DHAA	
Cc1ccnc(SCC(=O)Nc2ccc3ccccc3c2)n1	6702457	LAVMJMAJHYZZSM-UHFFFAOYSA-N	309.394	3.669	0	50	DHAA	
CCCN1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1	8130748	KOYOHJVOKNPHPA-UHFFFAOYSA-N	320.502	3.621	0	50	DHAA	
CC[C@H](C)CC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1	11786329	MHMXGGWKJSLKOG-WMLDXEAASA-N	324.424	3.605	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)Cc2c(F)cccc2Cl)no1	12381591	AAVUPBKFSGQJKV-UHFFFAOYSA-N	310.756	3.946	0	50	DHAA	
CCCc1ccc2oc(C(=O)N(C)C3CCOCC3)c(C)c2c1	12574398	AGUKNNQFXUUAOV-UHFFFAOYSA-N	315.413	3.945	0	50	DHAA	
CCCn1ncc(-c2ccnc(N[C@@H]3C[C@@H]4CC[C@H]3C4)n2)c1C	20821526	KVBYLKMCZMYARA-JKIFEVAISA-N	311.433	3.659	0	50	DHAA	
C[C@@H](Cc1cccc(C(F)(F)F)c1)N1C[C@@H](C)O[C@H](C)C1	23280732	JPXWTDOUGVVMTG-YNEHKIRRSA-N	301.352	3.746	0	50	DHAA	
O=C(CCCSc1ccc(Cl)cc1)NCc1ccccn1	45050732	BODCJFOJWIASRL-UHFFFAOYSA-N	320.845	3.924	0	50	DHAA	
C/C(=C\c1ccco1)CN(Cc1ccccn1)C[C@@H]1CCCO1	55575828	VFQCBPPREPLZCE-BAILOTOSSA-N	312.413	3.759	0	50	DHAA	
CN(CCCOc1ccc(Cl)cc1)C(=O)Cc1cccs1	55851689	BVDCEUKRXQMIAA-UHFFFAOYSA-N	323.845	3.872	0	50	DHAA	
Cc1nccn1-c1ccccc1CN[C@@H]1CCc2ccccc2C1	65435439	VIAFHZNNXXEKBF-HXUWFJFHSA-N	317.436	3.828	0	50	DHAA	
Cc1ccc(C2(c3noc(Cn4cnc(C)c4)n3)CCCC2)cc1	72149391	ZAAOWDXMKVFRFG-UHFFFAOYSA-N	322.412	3.791	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)c2ccn(C(C)(C)C)c2)C1	95382021	SYDGHNRVSFONNS-OAHLLOKOSA-N	306.450	3.522	0	50	DHAA	
CC(C)[C@H](NCc1ccc(-c2ccccc2)cc1F)C(=O)O	170090865	SSXKEWALKCYOCH-KRWDZBQOSA-N	301.361	3.692	0	50	DHAA	
C[C@@]1(Cc2ccccc2)CCCN1C(=O)c1cc(C2CC2)on1	184027476	GZOVGTRJCXAHEI-IBGZPJMESA-N	310.397	3.789	0	50	DHAA	
COc1ccc(F)c(F)c1C(=O)N1CC[C@H]1c1ccc(F)cc1	222699693	VTAPHYAYQHOGAL-ZDUSSCGKSA-N	321.298	3.700	0	50	DHAA	
CC(C)[C@@H]1C[C@H](CC(=O)N(CC(F)(F)F)C2CCC2)CCO1	241466116	NUYLZHGWFMMVKX-OCCSQVGLSA-N	321.383	3.771	0	50	DHAA	
Cc1ccnc(C)c1NS(=O)(=O)c1ccc(CC(C)C)cc1	241564227	OSKDPOVNZWFRMN-UHFFFAOYSA-N	318.442	3.698	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(F)c(F)c2)cc1C	252497652	QMBSJIINIUWBFL-UHFFFAOYSA-N	311.353	3.691	0	50	DHAA	
COc1cc(C)cc(NC(=O)N2CCO[C@H](C(C)(C)C)C2)c1C	279591340	QIYVROWNVMITBZ-INIZCTEOSA-N	320.433	3.591	0	50	DHAA	
CC1(C)CCc2ccccc2[C@@H](NC(=O)CCc2ccncn2)C1	282412356	XWDTTXMRPSMRNF-SFHVURJKSA-N	323.440	3.629	0	50	DHAA	
C[C@H]1CN(C(=O)C2CC(C)(C)C2)C[C@H](c2ccc(F)cc2)O1	375800617	CDQKQMJKKIGQBS-BLLLJJGKSA-N	305.393	3.550	0	50	DHAA	
CCOc1ncccc1-c1ccc(OCCN2CCCC2)cc1	426685448	ULWJMWNZESFVJG-UHFFFAOYSA-N	312.413	3.622	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)C2CCN(C(C)C)CC2)c(C)c1	468548653	PPAUXARDTRQAMR-INIZCTEOSA-N	302.462	3.601	0	50	DHAA	
CCc1ccc(-c2noc([C@H](C)NC(=O)c3ccccc3)n2)cc1	472676704	FXMNXZOZLHWNRC-ZDUSSCGKSA-N	321.380	3.790	0	50	DHAA	
CCc1cnccc1[C@H](C)NC(=O)c1ccc2c(c1)C(C)(C)CO2	810876156	CBVVWYCPVCNTKO-ZDUSSCGKSA-N	324.424	3.805	0	50	DHAA	
CC(C)(c1ccccc1)c1csc(C(C)(C)S(C)(=O)=O)n1	899240876	VYUNOFQLZHKFEP-UHFFFAOYSA-N	323.483	3.749	0	50	DHAA	
COc1cc(Cl)c(F)c(-c2nc(-c3cc(C)ccn3)no2)c1	904941376	QXLCJQHXMWFEJW-UHFFFAOYSA-N	319.723	3.908	0	50	DHAA	
COCc1cc(CN(C)Cc2sccc2C)ccc1OC	1506395246	FLBFPEDDBQMWPU-UHFFFAOYSA-N	305.443	3.844	0	50	DHAA	
O=C(NC[C@@H]1CCCc2ccccc21)Nc1ccc2n[nH]cc2c1	1775996443	LKIXCKHKYAPBBA-AWEZNQCLSA-N	320.396	3.805	0	50	DHAA	
c1ccc2c(c1)CCC[C@@H]2n1ccnc1-c1cnn2cccnc12	1857693670	GWNZQHFMIBNCNQ-KRWDZBQOSA-N	315.380	3.519	0	50	DHAA	
Cc1coc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c1C	1875256157	JEBACXVDCHRUBM-UHFFFAOYSA-N	324.279	3.538	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@@H]3CC[C@]4(CCOC4)O3)n2)cc1	1875304032	XBZPNRHEKQYUKK-MAUKXSAKSA-N	314.385	3.871	0	50	DHAA	
CC(C)n1nc(-c2ccncc2)nc1[C@H]1CC[C@@H](N(C)C)CC1	2325848465	GIXLCXHXYYGLQV-IYBDPMFKSA-N	313.449	3.509	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1	197156	JMFUVLIHTGKROE-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
O=Cc1ccc(OCc2cccc(F)c2)c(Br)c1	453518	IWMDVRVERRPCFA-UHFFFAOYSA-N	309.134	3.980	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CCCC1	528516	IQLJVJOPBROIEI-UHFFFAOYSA-N	317.241	3.997	0	50	DHAA	
COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(F)cc2)c1	610181	YUJHAGMKKURSSX-UHFFFAOYSA-N	307.708	3.518	0	50	DHAA	
CCOC(=O)c1cnc(SC)nc1Nc1ccc(C)cc1C	1230157	VDBZKQNMMSXZJC-UHFFFAOYSA-N	317.414	3.736	0	50	DHAA	
O=C(CSc1ccccc1)NCCSCc1ccccc1	2984125	PSYCWFYYOZGCGU-UHFFFAOYSA-N	317.479	3.828	0	50	DHAA	
CCCO[C@H](COCC)[P@](=O)(OCCC)c1ccccc1	3124640	HRZUKKRVXIYCJA-HRAATJIYSA-N	314.362	3.806	0	50	DHAA	
O=C(Nc1cccnc1)c1ccc(NC(=O)c2cccs2)cc1	4417987	BHOKDXXESMHHFM-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
CC(=O)Oc1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1	4841704	JVSZFLNYGOCARK-UHFFFAOYSA-N	314.728	3.982	0	50	DHAA	
Cc1ccccc1-c1noc([C@H](C)NC(=O)c2cccs2)n1	4998375	JBTIZIRWEAJQQF-NSHDSACASA-N	313.382	3.598	0	50	DHAA	
COCCOc1cc(-n2cc[nH]c2=S)c(Cl)cc1Cl	5986168	WICKWDRKKIHHDF-UHFFFAOYSA-N	319.213	3.867	0	50	DHAA	
COc1ccc(C)cc1NC(=O)Nc1cccc(NC(C)=O)c1	6730189	FIOWVYQNSKOGLX-UHFFFAOYSA-N	313.357	3.606	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)c1n[nH]c(=S)n1C	6763619	BQBBYASDIKCXHE-LURJTMIESA-N	304.202	3.924	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ncc(C)s2)cc1OCC	7800864	QCZKOTSNCXKNIP-UHFFFAOYSA-N	306.387	3.501	0	50	DHAA	
C[C@H]1C[C@H](C)CN(C(=O)CSc2nc3ccccc3s2)C1	9189730	LQSCJGZUZNBIFK-RYUDHWBXSA-N	320.483	3.893	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@H](CCc2ccccc2)C1	12387367	MQAIDINDUFBHNO-OAHLLOKOSA-N	300.427	3.628	0	50	DHAA	
O=C(Cc1noc(-c2cccs2)n1)Nc1ccccc1Cl	16579153	LCNFYGLDKVSTTE-UHFFFAOYSA-N	319.773	3.633	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)NCCc2c[nH]c3c(C)cccc23)n1	67676716	TUZUSCSNMNEZII-HNNXBMFYSA-N	310.445	3.510	0	50	DHAA	
CC(C)c1nc(CNC2CCC3(CCNCC3)CC2)cs1	67872949	VAZJAPRVPULRKR-UHFFFAOYSA-N	307.507	3.669	0	50	DHAA	
COc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)C)cc1OC	71279774	ACROUSODVTYVCT-GFCCVEGCSA-N	315.373	3.605	0	50	DHAA	
CC1=CC[C@@H]2CN(C(=O)c3ccc(-c4cc[nH]n4)cc3)C[C@@H]2C1	71614977	GZCBBQCKTDFFHJ-SJORKVTESA-N	307.397	3.505	0	50	DHAA	
Cc1ncsc1CCC(=O)N(C)[C@H]1CCCc2ccccc21	82097992	YOUBDRIBPVFFIY-INIZCTEOSA-N	314.454	3.920	0	50	DHAA	
COC(=O)CCCCn1ccc2cc(Br)ccc21	97757321	IZOUWBIIJORAMD-UHFFFAOYSA-N	310.191	3.747	0	50	DHAA	
Cn1nccc1NC(=O)N1CCCCC[C@@H]1c1cccc(F)c1	97776073	IAONPEXNMAAPMJ-OAHLLOKOSA-N	316.380	3.708	0	50	DHAA	
C[C@H]1c2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2ncco2)c1	155247576	UFQJCXWYECJGPX-SJCJKPOMSA-N	320.348	3.845	0	50	DHAA	
CCC[C@H](CNC1CCN(CC(F)F)CC1)c1ccccc1	170591959	RELZNSWVOJXZNC-MRXNPFEDSA-N	310.432	3.889	0	50	DHAA	
Cc1c([C@H](C)NCC(=O)N2CCC(C)CC2)oc2ccccc12	183533061	VAFTUEGYJNQIAM-HNNXBMFYSA-N	314.429	3.650	0	50	DHAA	
FC(F)(F)COc1ccc(CN[C@@H]2CCC23CCCC3)cn1	189064436	COXZLTSSLWJBEY-CYBMUJFWSA-N	314.351	3.835	0	50	DHAA	
O=C1C[C@@H](Cc2ccc(-c3cnco3)cc2)CN1c1ccccc1	252501548	UHFCHQCMNIDHBM-MRXNPFEDSA-N	318.376	3.937	0	50	DHAA	
Cn1cc([C@H](N[C@@H]2CCC[C@H](C3CC3)C2)C(F)(F)F)cn1	253427757	AMTVNFSSTNULLH-YUTCNCBUSA-N	301.356	3.582	0	50	DHAA	
Cc1cnc(NC(=O)C[C@H](c2ccsc2)n2cccc2)s1	263587898	MOHBZOVHUOKDLJ-CYBMUJFWSA-N	317.439	3.933	0	50	DHAA	
CCCSc1ccccc1NC(=O)N1CCCC[C@H]1CN	299768917	ZYNVGRMFQXSOPV-ZDUSSCGKSA-N	307.463	3.534	0	50	DHAA	
C[C@H](CN)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1	299789870	ADUJFNPQFPHCJG-QGZVFWFLSA-N	324.468	3.792	0	50	DHAA	
Cc1ncsc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1	328594264	LBKQTGGIQIQXJO-UHFFFAOYSA-N	310.444	3.550	0	50	DHAA	
Brc1ccc(-c2csc([C@H]3CCCO3)n2)nc1	408524331	SIMYRPWWWCOMDB-LLVKDONJSA-N	311.204	3.819	0	50	DHAA	
c1cncc([C@@H]2C[C@H](NC[C@H]3CCc4ccccc43)CCO2)c1	894735520	BZFCTFFNNWJWJH-POAQFYNOSA-N	308.425	3.621	0	50	DHAA	
CCCSc1ccc(NC(=O)c2cnn(CC)c2C)cc1	952990408	WCSWIPHMRIBVLW-UHFFFAOYSA-N	303.431	3.966	0	50	DHAA	
CCc1cc(CN2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)n[nH]1	1529138568	FJKVZSGWCCMHSI-MOPGFXCFSA-N	313.445	3.570	0	50	DHAA	
O=C(Nc1cnc(Cl)c(F)c1)N1CCc2ccccc2CC1	1875296507	AHTYWSIUNWSNTR-UHFFFAOYSA-N	319.767	3.507	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)CCCc2ccccc2)cc1	318672	OUUOXOIILVIIQG-UHFFFAOYSA-N	310.397	3.631	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)Cn1cc(C(=O)C2CC2)c2ccccc21	573738	HPAMUBGENFZWTL-CQSZACIVSA-N	324.424	3.635	0	50	DHAA	
CCc1cc(=O)oc2cc(C)cc(OC(=O)c3cccs3)c12	858422	WFZUTXLCNNAIRT-UHFFFAOYSA-N	314.362	3.945	0	50	DHAA	
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1	1641343	OZFAFGSSMRRTDW-UHFFFAOYSA-N	303.166	3.761	0	50	DHAA	in-vitro
C[C@@H](NC(=O)/C=C/c1ccccc1)[C@@H]1OCCc2ccccc21	2124233	KBEHEPIHIKNOCU-GPQSEKFTSA-N	307.393	3.519	0	50	DHAA	biogenic
Cc1ccccc1C(=O)Nc1ccn(Cc2cccc(F)c2)n1	2796246	PGNJFURUABZEBC-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
CSc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1	2872392	IFQDNKZAPKTZLF-UHFFFAOYSA-N	311.472	3.577	0	50	DHAA	
CCCCOc1ccccc1NC(=O)[C@](F)(OC)C(F)(F)F	3672546	JVUUVKHHQXCVGQ-ZDUSSCGKSA-N	323.286	3.679	0	50	DHAA	
COc1cc2c(cc1O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3870818	CQOQDQWUFQDJMK-QBQAKCNGSA-N	302.414	3.618	0	50	DHAA	investigational
Cc1cc(F)c(F)cc1C(=O)NC12CC3CC(CC(C3)C1)C2	5050906	KDQDLUYIEMWXFM-UHFFFAOYSA-N	305.368	3.972	0	50	DHAA	
CC(C)(C)NC(=O)CSCc1cccc(Br)c1	5112166	BDMJVAYAWXSPIG-UHFFFAOYSA-N	316.264	3.597	0	50	DHAA	
Cc1ccc(CNC(=O)/C=C/c2ccc(OCCCF)cc2)o1	6216241	YTQSZPRHGMPFKK-UXBLZVDNSA-N	317.360	3.656	0	50	DHAA	
Cc1ccccc1CC(=O)Nc1ccc(NC(=O)C(C)C)cc1	14562278	IBQXXWRPVPZEJW-UHFFFAOYSA-N	310.397	3.771	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cccc(C)c2)cc1	20401836	LDMRLALJXVNQNJ-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
c1ccc(Cc2c[nH]nc2C2CCN(Cc3ccoc3)CC2)cc1	23192794	SIEDYBPEVGXLKC-UHFFFAOYSA-N	321.424	3.973	0	50	DHAA	
O=C1[C@H](O)C[C@H](c2ccccc2Cl)N1c1ccc(Cl)cc1	44126877	XFFOVGVGYNCPGK-HUUCEWRRSA-N	322.191	3.832	0	50	DHAA	
CC/C=C/CC(=O)N(C)Cc1cn[nH]c1-c1ccc(F)cc1	55393113	HKJRVTLQYICBJR-SNAWJCMRSA-N	301.365	3.531	0	50	DHAA	
Cc1cc2cc(C(=O)NCCCn3nccc3C3CC3)ccc2o1	65408071	DMDPHSCYXJANIS-UHFFFAOYSA-N	323.396	3.635	0	50	DHAA	
Fc1c(CN2CCCC2)cccc1Oc1ccc(Cl)nn1	67654824	WSBITTLJSNZDPJ-UHFFFAOYSA-N	307.756	3.657	0	50	DHAA	
Cc1cccc(-c2ccccc2C(=O)N2CCn3cncc3C2)c1	72147363	LZIYECBHXQOVBS-UHFFFAOYSA-N	317.392	3.515	0	50	DHAA	
CCCn1ccnc1CN1CCC[C@@H](c2nc3ccccc3[nH]2)C1	72439389	NSDOMMOVTIZZJA-OAHLLOKOSA-N	323.444	3.549	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N1CCC[C@@H]1c1cccnc1	91486622	BIAKTVDTXUQTGX-CQSZACIVSA-N	315.442	3.947	0	50	DHAA	
CC(=O)N[C@H](C)c1ccc(-c2cccc(-n3cccn3)c2)cc1	96136045	QOYJDDLJYVOGLM-CQSZACIVSA-N	305.381	3.736	0	50	DHAA	
CC(C)(C)c1nnc(NC(=O)N[C@@H]2CCCc3occc32)s1	125337197	FSADVPPFMYMXHS-SNVBAGLBSA-N	320.418	3.628	0	50	DHAA	
O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(Cl)c1Cl	137126329	BEVTYLZKKCIGFB-UHFFFAOYSA-N	308.527	3.761	0	50	DHAA	
CN(C)C(=O)c1ccc(CNc2ccc(Cl)c(Cl)c2)[nH]1	170603487	CCBVTOSTRXDBKG-UHFFFAOYSA-N	312.200	3.635	0	50	DHAA	
CCn1cc(NC(=O)N2CCc3c(cccc3C(C)C)C2)cn1	190069397	NKFQBUOTUGQISA-UHFFFAOYSA-N	312.417	3.617	0	50	DHAA	
COc1cccc2c1CC[C@H]2NC(=O)Nc1ccc2cc[nH]c2c1	194240684	KWPOUVXCWZGHEY-MRXNPFEDSA-N	321.380	3.986	0	50	DHAA	
CC[C@@H](NC(=O)CCCOc1ccccc1)c1cc(C)ccn1	220023821	FWCGXUMCMWAXGU-QGZVFWFLSA-N	312.413	3.817	0	50	DHAA	
C[C@H]1CCC[C@H](C(=O)Nc2c[nH]nc2-c2ccccc2F)C1	225746712	CHOFGFJSKMKTLN-RYUDHWBXSA-N	301.365	3.981	0	50	DHAA	
Cc1ncc(CNc2nc(-c3cccnc3)nc(C)c2C)s1	267269065	ZGCCBKBTAPZZGJ-UHFFFAOYSA-N	311.414	3.532	0	50	DHAA	
Cc1nc(N)nc(-c2ccc([C@H](C)N3CCCC3)cc2)c1Cl	426387148	VNWFYPDLYRMCRJ-LBPRGKRZSA-N	316.836	3.844	0	50	DHAA	
CC[C@H](CN(C)C)NC(=O)c1ccc(-c2ccc(F)cc2)cc1	426651418	VENCVMOVVAVBOX-GOSISDBHSA-N	314.404	3.563	0	50	DHAA	
CC(C)[C@H](NC(=O)N1CCc2ccccc2C1)c1cccnc1	534673824	WSYCCNGEYOHWAJ-SFHVURJKSA-N	309.413	3.547	0	50	DHAA	
Cc1c(NC(=O)c2nsc3ccccc23)n[nH]c1C(C)C	899207286	PSTXKRQUSOCPOG-UHFFFAOYSA-N	300.387	3.704	0	50	DHAA	
CC(C)(C(=O)O)c1cccc(-c2ccc([C@H]3CCC(=O)N3)cc2)c1	901087104	TXOPDTDHHFFVPV-QGZVFWFLSA-N	323.392	3.667	0	50	DHAA	
O=C(CCCCc1cccnc1)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857678446	GHTYVUYMAFPMEL-KSZLIROESA-N	300.446	3.737	0	50	DHAA	
Fc1c(NCCNc2ccccn2)ccc2c(Cl)ccnc12	2325726333	FHLKSYIILDZRPB-UHFFFAOYSA-N	316.767	3.946	0	50	DHAA	
CCn1cc(NC(=O)Nc2cc(C(C)(C)C)cnc2Cl)cn1	2325782054	RZPXFDWFHIWPRV-UHFFFAOYSA-N	321.812	3.893	0	50	DHAA	
CC(=O)Oc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1	30314	IUTUCRDQOQDGED-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
COc1ccc(C(=O)c2c(C)oc3ccc(O)cc23)c(OC)c1	446164	AMFKGJAGBOHOBA-UHFFFAOYSA-N	312.321	3.695	0	50	DHAA	biogenic
Cc1c(-c2csc(Nc3ccccc3)n2)sc2ncnn12	1401916	HGHOATCIRMWENE-UHFFFAOYSA-N	313.411	3.966	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)CCC3CCCC3)n2)cc1	4512981	TZJOCEPFFRPFAB-UHFFFAOYSA-N	313.401	3.632	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1	6214939	UHUWGFLFNJKFSK-UHFFFAOYSA-N	312.369	3.685	0	50	DHAA	
CCCC(=O)N1CC[C@@]2(CCCN(Cc3cccc(C)c3)C2)C1	11933285	PRBBYPVSECLNTI-HXUWFJFHSA-N	314.473	3.610	0	50	DHAA	
Cc1ccc(-c2nnc(-c3nnn(-c4ccccc4)c3C)o2)cc1	12274025	SOMWNCHPVLZQKN-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
Cc1nc(C)c(CN2CCO[C@@H](CC3CCCCC3)C2)nc1C	15074715	GNACTIVIQUSFCU-SFHVURJKSA-N	317.477	3.573	0	50	DHAA	
CN(Cc1cccc(C(F)(F)F)c1)C[C@@H](O)c1ccccc1	23280464	LVRYSLATUZYNBZ-MRXNPFEDSA-N	309.331	3.871	0	50	DHAA	
CCC[C@@H](NC(=O)c1cc2ccccc2s1)c1nccn1C	67788587	LHBKUNINWHOVSV-CYBMUJFWSA-N	313.426	3.906	0	50	DHAA	
COCC1(C(=O)N(C)[C@@H](C)c2cc3ccccc3[nH]2)CCC1	67789151	IVZIOJRBQBILGH-ZDUSSCGKSA-N	300.402	3.504	0	50	DHAA	
O=C(OCCCCCCO)C(c1ccccc1)c1ccccc1	71767017	MZIQGPWKMZKWHU-UHFFFAOYSA-N	312.409	3.914	0	50	DHAA	
Cc1nc(CN(C)CC2(N3CCCCC3)CCCCC2)co1	72432750	XOWHZFRMECVSEU-UHFFFAOYSA-N	305.466	3.604	0	50	DHAA	
CN(Cc1ccccn1)CC1(N2CCCCC2)CCCCC1	72476009	AJPOCIRIQLMUOD-UHFFFAOYSA-N	301.478	3.702	0	50	DHAA	
CCCSCC(=O)OCc1sc(C)nc1C(F)(F)F	170617188	UPNSOJOARLWJFJ-UHFFFAOYSA-N	313.366	3.657	0	50	DHAA	
Cc1cccc2[nH]cc(CC(=O)Nc3cnn([C@@H](C)C4CC4)c3)c12	186423789	KHLRJKJGNFXBMC-ZDUSSCGKSA-N	322.412	3.825	0	50	DHAA	
Cc1cc([C@@H](C)NC(=O)NC[C@@H]2C(C)(C)C2(F)F)ccc1F	660814934	FYRCDXIZMYXWIC-ZWNOBZJWSA-N	314.351	3.786	0	50	DHAA	
COCc1ccccc1NCc1cnc([C@H]2CCCO2)s1	677323102	QYPGLWSAXVGDAA-OAHLLOKOSA-N	304.415	3.753	0	50	DHAA	
C[C@@H](Nc1cncc(Cl)n1)c1nc2ccc(Cl)cc2[nH]1	732569171	YKZDZUFWZCMMOL-SSDOTTSWSA-N	308.172	3.833	0	50	DHAA	
Fc1ccc(OC[C@H]2CCOC2)c(-c2cccc3nccn23)c1	904219260	FFCULYMTAOAIAK-ZDUSSCGKSA-N	312.344	3.556	0	50	DHAA	
Cc1ccc2oc(CN[C@H]3CCO[C@@H]3c3cccnc3)cc2c1	952845117	MYTXBDWYLBUKTK-PKOBYXMFSA-N	308.381	3.756	0	50	DHAA	
Cc1onc(-c2cccs2)c1C(=O)N[C@@H](C)Cc1ccco1	1337029435	FEIQEOIAFWVRPH-JTQLQIEISA-N	316.382	3.666	0	50	DHAA	
c1ccc(CNc2nc(-c3ccccn3)nc3sccc23)nc1	1472641789	IISKZKGBCUOIEA-UHFFFAOYSA-N	319.393	3.760	0	50	DHAA	
CCOc1ccc(O[C@H](C)c2nnc3n2CC(C)(C)CC3)cc1	1616038979	QMYVRISTFVHYGD-CYBMUJFWSA-N	315.417	3.789	0	50	DHAA	
CC1=C(CN2CCC3(CC2)C[C@](C)(O)CCO3)C(C)(C)CCC1	1704352504	SPXPUJKFSUQLBV-LJQANCHMSA-N	321.505	3.909	0	50	DHAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ccn2nccc2c1	1857729130	KDNZDYGICLGCDO-SFHVURJKSA-N	322.412	3.733	0	50	DHAA	
Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1	29095	IUPGNCSYTWFKKS-UHFFFAOYSA-N	301.386	3.581	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1OC	64465	RYWSDLDTJGBHBO-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CSc1nc(-c2ccccc2)nc(N2CCCC2)c1C(C)=O	243337	XTJRMLAYKWEMFA-UHFFFAOYSA-N	313.426	3.668	0	50	DHAA	
Cc1ccc(Cn2ncc3c(NC4CCCCC4)ncnc32)cc1	521124	UJYPPHYHHCGDBT-UHFFFAOYSA-N	321.428	3.928	0	50	DHAA	
Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccncc1	2082552	UREWHYNCRVGXEN-VMPITWQZSA-N	308.410	3.683	0	50	DHAA	
CC(C)(C)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	2735454	ZEPAQPVAZCXRCD-UHFFFAOYSA-N	315.438	3.736	0	50	DHAA	
O=C(Nc1nnc(/C=C/c2ccccc2)s1)c1ccccc1	4143228	QPWWZDWCZTUJTJ-VAWYXSNFSA-N	307.378	3.961	0	50	DHAA	
CC1=CC[C@@H](C(=O)O)[C@@H](C(=O)Nc2cccc(Cl)c2C)C1	4662585	LRUGNWKDBAYQGL-NEPJUHHUSA-N	307.777	3.644	0	50	DHAA	
Cc1cc2c(N)c(C(=O)Nc3ccc(F)cc3)sc2nc1C	6701318	GXAIIHAZFJNUMA-UHFFFAOYSA-N	315.373	3.887	0	50	DHAA	
Cc1ccc(Cc2c(C)nn(-c3nc4ccccc4[nH]3)c2O)cc1	9191583	QUMVXFZBAAFHGL-UHFFFAOYSA-N	318.380	3.662	0	50	DHAA	
COc1cccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@H]3C)no2)c1	13147238	IQTSEZUEQHWNHN-BETUJISGSA-N	314.385	3.753	0	50	DHAA	
CN1Cc2cc(-c3cccc(-c4cc[nH]n4)c3)ccc2NC1=O	20255936	UVQNWWGUVXMVRB-UHFFFAOYSA-N	304.353	3.721	0	50	DHAA	
CSc1ccc2c(c1)NC(=O)C[C@H]2c1ccc(C(=O)O)s1	65406724	PXBOKEXEKOJWJK-SNVBAGLBSA-N	319.407	3.642	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)Cc1ccc(F)c(F)c1F	67643314	QMKXWCGRYOOCGT-CQSZACIVSA-N	322.330	3.651	0	50	DHAA	
CCCCc1ccc(CN2CCO[C@@H](C(F)(F)F)C2)s1	71749267	WDCFJNWTHWLFAA-CYBMUJFWSA-N	307.381	3.854	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2ccnc(C(C)C)n2)c(C)s1	71762218	QILLMBHCNLFYCM-LLVKDONJSA-N	304.463	3.866	0	50	DHAA	
c1ccc([C@@H]2CCCCN2Cc2ccc3c(c2)OCCO3)nc1	72133859	IUUYFEQOCHRDMG-KRWDZBQOSA-N	310.397	3.580	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)CCCc2cccs2)C1	82108845	RQUPENSZTBYMKH-OAHLLOKOSA-N	309.475	3.736	0	50	DHAA	
Cc1ccc(-c2ccc(F)c(C(N)=O)c2)c(-n2nc(C)cc2C)c1	96133095	WASJWPUYHQXYNM-UHFFFAOYSA-N	323.371	3.703	0	50	DHAA	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl	100620919	XGMHHHZFXMTSJH-QQXRRDQMSA-N	310.180	3.529	0	50	DHAA	
COc1ccc(-n2nc(-c3ccccc3Cl)cc2O)cc1	101265198	WPXHEIKMGWHFMU-UHFFFAOYSA-N	300.745	3.907	0	50	DHAA	
Cc1cc(-c2nc(-c3ccc4c(c3)CCO4)no2)nn1C(C)(C)C	154931914	OFOBDVUBIDRMGL-UHFFFAOYSA-N	324.384	3.598	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1csc([C@@H]2CCCO2)n1	157833801	IIPZGTZAVIXRLJ-LBPRGKRZSA-N	310.325	3.525	0	50	DHAA	
C[C@H](O)c1ccc(CNc2ccc(Br)cn2)cc1	180427197	ZRFHTBHBCXNMJN-JTQLQIEISA-N	307.191	3.510	0	50	DHAA	
Cc1nc(CN[C@@H](C)c2nc(C3CCCCC3)no2)oc1C	185251683	QXPMFBBVNJNKMU-NSHDSACASA-N	304.394	3.573	0	50	DHAA	
C[C@H]1CO[C@H](c2cccc(Cl)c2)CN1C(=O)c1ccoc1	187044136	IJBUPNHGABKPPD-NHYWBVRUSA-N	305.761	3.535	0	50	DHAA	
COc1ccccc1C[C@@H](C)N(C)Cc1coc(C(C)C)n1	220052297	SXHWZNPUKWMTKL-CQSZACIVSA-N	302.418	3.870	0	50	DHAA	
C[C@@H](C(=O)N(C)CCC1CCOCC1)c1ccc(Cl)cc1	222942697	WYTROSVEWYXELH-CYBMUJFWSA-N	309.837	3.719	0	50	DHAA	
CCc1noc(C)c1-c1noc(Cc2c[nH]c3ccccc23)n1	225556776	BCFCWDVDVAXXAM-UHFFFAOYSA-N	308.341	3.668	0	50	DHAA	
COc1ccc([C@@H]2NC(=S)N[C@@H]3c4ccccc4CC[C@H]32)cc1	226326529	CDPQLJBXDSDFON-OKZBNKHCSA-N	324.449	3.518	0	50	DHAA	
Cc1oc(C(C)C)cc1C(=O)Nc1nnc(C(F)(F)F)s1	285162901	RBZUWIILGFAEQI-UHFFFAOYSA-N	319.308	3.834	0	50	DHAA	
CCC[C@]1(C)N=C(O)N(c2csc(-c3ccccc3)n2)C1=O	328595318	QXVKINIMYKTLCF-INIZCTEOSA-N	315.398	3.630	0	50	DHAA	
Cc1cc(C(=O)Nc2scnc2C)c2c(C(C)C)noc2n1	331415106	GUZWMDOUKWMQGW-UHFFFAOYSA-N	316.386	3.672	0	50	DHAA	
COc1ccccc1[C@H]1CC[C@H](C)CN1Cc1ccnc(N)c1	664426644	WUXPFDWTRDDHOS-WMLDXEAASA-N	311.429	3.646	0	50	DHAA	
O=C(OCCCOc1cccc2ccccc12)c1ccncc1	918852837	JOIDDMRUGZDMGZ-UHFFFAOYSA-N	307.349	3.861	0	50	DHAA	
O=C(Nc1cccc(C2CC2)n1)N[C@@H](c1ccncc1)C1CC1	931550435	AJCPZROADOGJTP-QGZVFWFLSA-N	308.385	3.627	0	50	DHAA	
Cc1cnccc1CN(C)C(=O)CCCc1ccc(F)cc1	1506410010	QNVXTKYNXHRROS-UHFFFAOYSA-N	300.377	3.510	0	50	DHAA	
CC(C)Cc1nc(-c2ccc(Cl)s2)n(-c2cnn(C)c2)n1	1772807603	PORIZEZZTSGYRR-UHFFFAOYSA-N	321.837	3.581	0	50	DHAA	
CC[C@]12C[C@H]1CN(C(=O)c1csc(Cc3ccccc3)n1)C2	1772818547	UJLIXHVOTYHVLM-KBXCAEBGSA-N	312.438	3.606	0	50	DHAA	
FC(F)(F)C1(CCSc2nccn3ccnc23)CCC1	2325778340	SSAOGUCDEWRIBH-UHFFFAOYSA-N	301.337	3.944	0	50	DHAA	
COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(Cl)cc1)C2	107741	ICHDROYLVQEKHY-NSHDSACASA-N	317.772	3.676	0	50	DHAA	
O=C(Oc1ccc2oc(=O)sc2c1)c1ccccc1Cl	205481	MFZUYFHOIRNALW-UHFFFAOYSA-N	306.726	3.727	0	50	DHAA	
CCOC(=O)c1cc(C)n2nc(-c3ccc(Cl)cc3)cc2n1	269062	XKQVEROFEVAUNC-UHFFFAOYSA-N	315.760	3.535	0	50	DHAA	
CC(=O)Nc1nc(-c2ccc(Br)s2)cs1	406578	PRHFTISODISOTF-UHFFFAOYSA-N	303.206	3.593	0	50	DHAA	aggregator
Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1	613399	QTTWHCXJWLFUON-UHFFFAOYSA-N	311.410	3.743	0	50	DHAA	
Cc1cc(C)cc(OCCNC(=O)c2cccc(Cl)c2)c1	1748272	IDJLGYCOUNUOTF-UHFFFAOYSA-N	303.789	3.766	0	50	DHAA	
Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21	2330277	ALVBIHZEKFWBCV-UHFFFAOYSA-N	309.417	3.947	0	50	DHAA	
C[C@H](O)CNCc1ccc(-c2cc(Cl)ccc2Cl)o1	4942873	TUKUPVBGGWDOSX-VIFPVBQESA-N	300.185	3.724	0	50	DHAA	
Cc1cccc(NC(=O)Nc2ccc(Br)cn2)c1	6714674	FNEWTJMPXABNGT-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
O=C(Nc1ccccc1OCc1ccccc1)c1cccnc1	8905861	BXNCPNOBHOSWCC-UHFFFAOYSA-N	304.349	3.913	0	50	DHAA	
Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2ccncc2)C1	12028095	WFNUQPYYOCTJDA-KRWDZBQOSA-N	308.425	3.875	0	50	DHAA	
C[C@H]1CN(C(=O)c2cc3c(s2)CCCCCC3)C[C@H](C)O1	16604750	BJMOIPIDLJKIAG-STQMWFEESA-N	307.459	3.657	0	50	DHAA	
Cc1ccc(-c2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1	20394140	TZFFWVAYERVOFY-ZIAGYGMSSA-N	302.443	3.728	0	50	DHAA	
O[C@]1(c2ccccc2)CCN(Cc2csc3c2CCCC3)C1	20536605	YWZVDZLQRJMSBO-LJQANCHMSA-N	313.466	3.720	0	50	DHAA	
COc1ccc(-c2cc(CN[C@@H](C)CC(F)(F)F)on2)cc1	65404850	KKTMRNBGRRREAI-JTQLQIEISA-N	314.307	3.781	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)c2ccc(O)c(Cl)c2)C2CC2)c1	67713498	STESACKPLQSENH-MRXNPFEDSA-N	316.788	3.630	0	50	DHAA	
O=C(Cc1cccnc1)N1CCCC[C@H]1CCc1cccs1	82096761	SCSQTNWHITXXEO-INIZCTEOSA-N	314.454	3.700	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCCC[C@H]2c2ccco2)n(C)n1	85479133	IDJAWRQPXXSHKX-HNNXBMFYSA-N	315.417	3.894	0	50	DHAA	
CC(=O)c1cc(CN2CCCC[C@H]2c2cc(C)on2)cs1	97413332	XBMJSJVPCLHDPQ-HNNXBMFYSA-N	304.415	3.974	0	50	DHAA	
Cc1cc(F)ccc1C(=O)Nc1ccc(C(=O)NC(C)C)cc1	137343823	JEROPLLIZRWDLM-UHFFFAOYSA-N	314.360	3.525	0	50	DHAA	
O=C(N[C@H](c1ccc(F)cc1)C1CCCC1)C1CCC(O)CC1	194120498	WZMBZGXXKWZCEN-VJFUWPCTSA-N	319.420	3.724	0	50	DHAA	
Fc1ccc(N2CCCN(Cc3ccc(Cl)o3)CC2)cc1	215067955	KYWMDMNHYPYLQI-UHFFFAOYSA-N	308.784	3.784	0	50	DHAA	
Cc1c(CN2CCOC3(CCCC3)C2)[nH]c2ccc(F)cc12	215368949	JDRUATQHOWSRMU-UHFFFAOYSA-N	302.393	3.760	0	50	DHAA	
O=C(COc1ccccc1)Nc1ccc(Nc2ccccc2)cn1	244323414	XJTHPQZBLXOGBW-UHFFFAOYSA-N	319.364	3.843	0	50	DHAA	
CO[C@@H](c1ccccc1)c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1	299746327	WRMWCBYZKCSHJJ-KKUMJFAQSA-N	316.401	3.724	0	50	DHAA	
Cc1nc(-c2noc([C@@H]3CC(C)(C)Oc4ccccc43)n2)co1	333758305	CDXCYPMVPTZGCQ-GFCCVEGCSA-N	311.341	3.726	0	50	DHAA	
COC(=O)c1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1	408518891	ICTFVQWIWORNHK-UHFFFAOYSA-N	318.398	3.581	0	50	DHAA	
N/N=c1/oc2cc3c(cc2c2c1CCC2)CCC1(CCCCC1)O3	409422107	SIZBUXBGAGCGIH-ZBJSNUHESA-N	324.424	3.724	0	50	DHAA	
O=C(NCC[C@@H](c1ccc(F)cc1)c1ccco1)c1cc[nH]c1	670464651	KXWVPUDRPJXMMF-INIZCTEOSA-N	312.344	3.699	0	50	DHAA	
CSCC[C@H](C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1	884159184	UQYKSLFTRAFDSW-GVXVVHGQSA-N	324.412	3.502	0	50	DHAA	
COc1cc(C)c(CNCc2cccc(CO)c2)cc1C(C)C	952962392	BCPIQJSVPJYOSN-UHFFFAOYSA-N	313.441	3.909	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)N[C@H](C)c2cccc3ccccc23)no1	1119970766	AAVJQUWRPXFSKS-NEPJUHHUSA-N	324.384	3.653	0	50	DHAA	
Cc1nc2cc(-c3cccc(S(C)(=O)=O)c3)ccc2s1	1239837771	WORWJLLMYZWRJI-UHFFFAOYSA-N	303.408	3.675	0	50	DHAA	
C[C@H](C=C1CCCCC1)N[C@@H](c1nccn1C)C1CCOCC1	1615057330	SBXNFNVBZRYQLS-CRAIPNDOSA-N	317.477	3.756	0	50	DHAA	
CN1CC[C@@H](n2ccnc2-c2ccccc2OC2CCCC2)C1	1857729438	ASRXBBBUWPUZKP-OAHLLOKOSA-N	311.429	3.748	0	50	DHAA	
c1ccc(-c2cncnc2N2CCC(n3cccc3)CC2)cc1	2325722895	AZPGVXNSPHKDKL-UHFFFAOYSA-N	304.397	3.787	0	50	DHAA	
CCc1ccc2cc(C(=O)N[C@H](C)c3nc(C)c(C)[nH]3)[nH]c2c1	2325731518	MYGIZFYQVMHVLQ-GFCCVEGCSA-N	310.401	3.561	0	50	DHAA	
C[C@@H](NCc1n[nH]c2c1CCCC2)c1cccc2ncccc12	2325796567	YUSKIPVEUQYWAQ-CYBMUJFWSA-N	306.413	3.688	0	50	DHAA	
O=C(CCc1ccccc1)Nc1cc(Cl)ccc1C(=O)O	94183	VLMYPKZXHPYVDI-UHFFFAOYSA-N	303.745	3.610	0	50	DHAA	
Cc1ccccc1-n1c(-c2ccco2)nc2ccccc2c1=O	287768	NXCZTIXLNYKOBP-UHFFFAOYSA-N	302.333	3.954	0	50	DHAA	
COc1ccc(NC(=O)c2ccccc2SC)cc1OC	303552	IIEWYNPUPVTAMH-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
Cc1ccc(OC[C@H](O)Cn2c(C(C)C)nc3ccccc32)cc1	446279	HUCBKSYEJCNGQJ-MRXNPFEDSA-N	324.424	3.908	0	50	DHAA	
Cc1cc(C)n(C(=O)c2cc(Br)ccc2Cl)n1	460548	MZYNANVVRSLUAN-UHFFFAOYSA-N	313.582	3.604	0	50	DHAA	
CCOc1ccccc1NS(=O)(=O)c1ccc(Cl)s1	470109	COUVWRZBVSZMLW-UHFFFAOYSA-N	317.819	3.601	0	50	DHAA	
CSc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1	619221	NTBLKUKQLAUQNZ-UHFFFAOYSA-N	313.382	3.533	0	50	DHAA	
Nc1ccccc1-c1nnc(-c2ccc(Br)cc2)o1	6697760	VYRNDKXEJYMINE-UHFFFAOYSA-N	316.158	3.748	0	50	DHAA	
CCOC(=O)[C@H]1CCCN(CCCCSc2ccccc2)C1	6703326	WMEAWZWECXJKSA-INIZCTEOSA-N	321.486	3.834	0	50	DHAA	
O=C(Nc1ccccc1)C1CCN(Cc2ccc(F)cc2)CC1	9063556	CHXCBEZNSUAWRJ-UHFFFAOYSA-N	312.388	3.676	0	50	DHAA	
Cc1cccc(-n2nnc(-c3nnc(-c4ccccc4)o3)c2C)c1	12274325	DSTYLHKKDGXDNP-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1C	13956563	CAFOHEQAZZREEY-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
Cc1ccc(Cn2c(S)nnc2Cc2cccs2)cc1	17030733	DAQGEHGEUAISKO-UHFFFAOYSA-N	301.440	3.576	0	50	DHAA	
CCOc1cc(CNCCc2ccccc2F)ccc1OC	19720915	QHQSMJLHXLTNGD-UHFFFAOYSA-N	303.377	3.565	0	50	DHAA	
CCc1cc(OCCCN2C[C@@H](C)O[C@H](C)C2)ccc1Cl	20167286	YGPXOYRAXDAZHM-ZIAGYGMSSA-N	311.853	3.781	0	50	DHAA	
CN(C)c1cccc(Oc2cnc(Nc3cccc(O)c3)nc2)c1	49582255	MFPAAKZZUIRMKR-UHFFFAOYSA-N	322.368	3.784	0	50	DHAA	in-vitro
CCOc1ccccc1N1CCN(Cc2sccc2C)CC1	55543213	JAWJEFMMRKYPHR-UHFFFAOYSA-N	316.470	3.777	0	50	DHAA	
CCCN(C)Cc1ccc(C(=O)Nc2ccc3c(c2)COC3)cc1	65395945	RWOVMIOEAPFDPI-UHFFFAOYSA-N	324.424	3.811	0	50	DHAA	
CCOC(=O)c1[nH]c2ccccc2c1CN(C)Cc1ccccc1	71770010	GVKGRJDQAMLOCR-UHFFFAOYSA-N	322.408	3.977	0	50	DHAA	
CC(C)N1CCC[C@H](CN(C)Cc2ccc(O)cc2Cl)C1	72168364	SPVSMMAJDOUOCA-CQSZACIVSA-N	310.869	3.598	0	50	DHAA	
CC(C)c1cc(C(=O)N[C@H](c2ccccc2)c2ccccn2)no1	82147056	JOMBOCPEBZNFQL-GOSISDBHSA-N	321.380	3.712	0	50	DHAA	
C[C@H](Cc1cnccn1)N(C)Cc1nc(-c2ccccc2)cs1	97402347	QIHKIERZJWGXIB-CQSZACIVSA-N	324.453	3.663	0	50	DHAA	
Cc1nc(-c2cccc(C(=O)Nc3c(F)cccc3F)c2)no1	128854005	XYSAZYSOBSDZQU-UHFFFAOYSA-N	315.279	3.576	0	50	DHAA	
CC(=O)Nc1ccc(CCNc2ncnc3c(C)cccc23)cc1	170673531	HWBOEZLTVDTGOE-UHFFFAOYSA-N	320.396	3.551	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)N(C)Cc2ccc(C)o2)cc1F	194008783	GVNBWYKVIUNLBP-GFCCVEGCSA-N	320.364	3.638	0	50	DHAA	
CC1(C)CCCC[C@H]1C(=O)Nc1ccc(C(=O)NC2CC2)cc1	194165743	NIHCOXZRHGESOF-INIZCTEOSA-N	314.429	3.734	0	50	DHAA	
Cc1c(Cl)cccc1C(=O)N1CCCC[C@@H]1CCC(=O)O	219543372	MGORGQNHBJQPFW-GFCCVEGCSA-N	309.793	3.508	0	50	DHAA	
O=C(Nc1cccc(OCC(F)(F)F)c1)N1CCCCCO1	253424627	IOYLOYYFQHQNJV-UHFFFAOYSA-N	318.295	3.577	0	50	DHAA	
Fc1cc(Br)c(Br)c(OC(F)F)c1	263624147	NVDDPFPEBZENSE-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)Nc1ccc2ncsc2c1	299776932	ILINMZPGUVADLL-CYBMUJFWSA-N	319.430	3.719	0	50	DHAA	
CC(C)(C)c1ccc(S(=O)(=O)Nc2cnoc2C2CC2)cc1	414386855	VGGLYYANTQFNIR-UHFFFAOYSA-N	320.414	3.650	0	50	DHAA	
Cc1ccc([C@@]2(C(=O)NCc3cc(C4CC4)n[nH]3)CC2(C)C)cc1	426434518	RCIYGQREKDTXNM-HXUWFJFHSA-N	323.440	3.580	0	50	DHAA	
COc1cc(CN2CCCC[C@@H]2c2cccnc2)cc(OC)c1	824550911	LZJUPRIMJMRGJI-LJQANCHMSA-N	312.413	3.826	0	50	DHAA	
Cn1nccc1NC(=O)N1CC2(CCCCC2)[C@H]1c1ccccc1	930801980	AQVIZPIVOBVJCB-QGZVFWFLSA-N	324.428	3.959	0	50	DHAA	
CC(C)[C@@H](NC[C@H](O)c1ccc(F)cc1)c1ccccc1F	1252864078	VIERIQYJAVVGGU-ZWKOTPCHSA-N	305.368	3.985	0	50	DHAA	
c1ccc2c(c1)CC[C@@H]2CCc1nc([C@H]2CN3CCC2CC3)no1	1262114289	RVSYKCZCUIDEIG-QAPCUYQASA-N	323.440	3.541	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cc(C)nc(C)c2)C[C@H](C2CC2)O1	1529196746	GPKAWDMVNOTTIK-QZTJIDSGSA-N	316.445	3.508	0	50	DHAA	
C[C@@]12C[C@@H](NC(=O)N1Cc1ccccc1F)c1ccccc1O2	1615612371	HXKAIFHNDSSBKG-CRAIPNDOSA-N	312.344	3.591	0	50	DHAA	
C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1cn[nH]c1	1875328618	CANKYSPZVYGOJJ-ZDUSSCGKSA-N	303.369	3.898	0	50	DHAA	
O=S(=O)(Nc1ccc(F)c(Cl)c1)c1c[nH]c2ccccc12	1875356237	LTJLVNYVSYAMQZ-UHFFFAOYSA-N	324.764	3.761	0	50	DHAA	
C(=C/c1ccc(OC[C@H]2C[N@@]2C2CCC2)cc1)\c1ccncc1	1875381807	IJCWXIPKMFUKSR-MZQVWCBTSA-N	306.409	3.868	0	50	DHAA	
CC[C@@H](NC[C@H](CO)Cc1ccccc1C)c1ncccc1C	2325745904	ZOHNZXWIJLADSE-IEBWSBKVSA-N	312.457	3.590	0	50	DHAA	
Cc1ccc(C(=O)N=c2cc(CC(C)(C)C)o[nH]2)c(C(C)C)n1	2325840599	HUFSQFHBPVFXKR-UHFFFAOYSA-N	315.417	3.764	0	50	DHAA	
CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1	123259	WTZBTIHVZIHFTL-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
O=C(c1cccs1)N(C(=O)c1cccs1)c1ccccn1	376849	UFDXNCVLCMRRKK-UHFFFAOYSA-N	314.391	3.692	0	50	DHAA	
Ic1ccc(OCc2ccccc2)cc1	403505	MPWFGAWFTAZWKZ-UHFFFAOYSA-N	310.134	3.870	0	50	DHAA	in-vitro
COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1C	563070	CKBWDJBGJCYUMS-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
COC(=O)c1cc(Sc2ccc(Br)cc2)ccn1	1389102	WVOMVKCUJJGJTN-UHFFFAOYSA-N	324.199	3.782	0	50	DHAA	
CCCCNCCOCCOc1ccc(Cl)c(Cl)c1	3003834	WWQAILFIXPNBRV-UHFFFAOYSA-N	306.233	3.779	0	50	DHAA	
COc1cccc(-c2csc(NC(=O)c3ccco3)n2)c1	4425140	KJCDREWCVVIMAZ-UHFFFAOYSA-N	300.339	3.664	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2SC)cc(OC)c1	4851145	LXSVEAHCPNCVFA-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
Cc1cc(-n2ccnc2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1	5206853	LXRXLGISXFTLRF-UHFFFAOYSA-N	323.787	3.852	0	50	DHAA	
Cc1oc(-c2ccc(F)cc2)cc1C(=O)NCc1cccnc1	11692915	XHXOARLGFXQLQZ-UHFFFAOYSA-N	310.328	3.719	0	50	DHAA	
COc1ccc(-c2n[nH]c3c2C(=O)C[C@H](c2ccccc2)C3)cc1	12653617	DDTROEDDYLTLKB-OAHLLOKOSA-N	318.376	3.998	0	50	DHAA	
CCOc1ccc(Cl)cc1CNC[C@@H](O)c1ccccc1	20177106	GMPNZHCBJOEYMZ-MRXNPFEDSA-N	305.805	3.562	0	50	DHAA	
CCCCN(CC)C(=O)c1cc(CN2CCCC2)c(CC)o1	55371639	QEDZEYCAMCCRKM-UHFFFAOYSA-N	306.450	3.700	0	50	DHAA	
COc1ccc(-c2cccc(C(=O)O)c2)c(Br)c1	65336994	ALOQAXGURYOTCY-UHFFFAOYSA-N	307.143	3.823	0	50	DHAA	in-vitro
Cc1ccccc1NC(=O)CCN[C@H](c1ncccc1C)C1CC1	65408568	IATXKKVCPOKIDY-FQEVSTJZSA-N	323.440	3.768	0	50	DHAA	
CCc1ncc2c(n1)CN(c1cc(C)c3ccc(F)cc3n1)C2	67541056	YATVXTRSNBSVBS-UHFFFAOYSA-N	308.360	3.555	0	50	DHAA	
C[C@H](Cn1ccnc1)NCc1nc2cc(C(C)(C)C)ccc2o1	67770158	QKLHGNATLARTMO-CYBMUJFWSA-N	312.417	3.500	0	50	DHAA	
COCc1ccc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)s1	67805651	WZMIOSJINXRMJA-VIFPVBQESA-N	324.471	3.801	0	50	DHAA	
C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1	167346136	XNBAAZXHOCDGQL-KKTNSHAVSA-N	322.191	3.695	0	50	DHAA	
O=C(O)c1ccccc1SCc1cn2cc(Cl)ccc2n1	169300445	KGZATWFAYVPOSI-UHFFFAOYSA-N	318.785	3.978	0	50	DHAA	
CC(C)c1nnc(NCc2cnc([C@H]3CCCO3)s2)s1	170068179	HEAYWLWSZFPHJS-SNVBAGLBSA-N	310.448	3.582	0	50	DHAA	
Cc1cc([C@@H]2NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1F	170613736	IPVPGLMHMOUGSU-AWEZNQCLSA-N	318.735	3.585	0	50	DHAA	
CC(C)[C@H](NC(=O)NC1CCOCC1)c1ccccc1Cl	172064918	CSYKCCYYQPAKCP-HNNXBMFYSA-N	310.825	3.515	0	50	DHAA	
O=C(COc1ccc(F)cc1F)Nc1ccc2scnc2c1	195085960	GPLHKGJAOOBPDE-UHFFFAOYSA-N	320.320	3.592	0	50	DHAA	
C[C@@]1(C(=O)O)CCN(Cc2cccc(Oc3ccccc3)c2)C1	223410189	GCWATRMXZXGQIN-LJQANCHMSA-N	311.381	3.776	0	50	DHAA	
C[C@@H](CCNCc1cccnc1-n1cccn1)c1ccccc1	237567516	IYUHYZLEKRRCBR-INIZCTEOSA-N	306.413	3.551	0	50	DHAA	
N[C@@H]1CCC[C@H](C(=O)N2CCC[C@H]2c2ccccc2Cl)C1	250211471	ZCYDXOCZAXWALB-ZENOOKHLSA-N	306.837	3.521	0	50	DHAA	
CCOC(=O)[C@H](C)Sc1cc(C(F)(F)F)cc(Cl)n1	263622752	AOKKJKXUHGTXJQ-LURJTMIESA-N	313.728	3.798	0	50	DHAA	
O=C(NCCSC1CCCCC1)Nc1cccc2[nH]ncc12	299769272	LGEPNULWLBFVGR-UHFFFAOYSA-N	318.446	3.750	0	50	DHAA	
CC(C)c1nnc(CN[C@H]2CCCC[C@H]2CC(F)(F)F)o1	451292931	CGBYLNDYZOOPFD-QWRGUYRKSA-N	305.344	3.794	0	50	DHAA	
Cc1cc(C)c([Br+]c2c(C)cc(C)nc2C)c(C)n1	606241645	NYSPBPXUQMVPSG-UHFFFAOYSA-N	320.254	3.848	0	50	DHAA	
CC(C)c1onc(-c2sccc2Br)c1C(=O)O	675057317	APMHXKGNNSUGEL-UHFFFAOYSA-N	316.176	3.987	0	50	DHAA	
CCc1cnc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)o1	889397375	BLALGTYCDAXOQA-UHFFFAOYSA-N	322.368	3.552	0	50	DHAA	
C[C@H](CC(N)=O)c1ccc(NCc2cscc2Cl)cc1	897837371	TUISXCCJSPNESQ-SNVBAGLBSA-N	308.834	3.993	0	50	DHAA	
O=C(/C=C/c1cc(CO)cs1)N(CC1CC1)C1CCCCC1	952986228	KEQMZQGDYBVFMQ-CMDGGOBGSA-N	319.470	3.825	0	50	DHAA	
CC(C)c1cnc(CN2CCC[C@@H](c3cccc(O)c3F)C2)[nH]1	1875293280	KJMSPDDOSLKTJH-CYBMUJFWSA-N	317.408	3.757	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@@H](F)C3CCC3)[C@H]2C)cc1F	1875298408	ZRWZNVUFWHYGCA-KHIZAZIESA-N	323.383	3.677	0	50	DHAA	
FC(F)(F)[C@@H]1CCC[C@@H](Cn2ccc(-c3nccs3)n2)O1	1875369130	RMAVBQWYYJIDLX-ONGXEEELSA-N	317.336	3.507	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1O[C@H](C)C(=O)OCc1cnco1	2325854487	GOQWMFRPTRUSTB-CYBMUJFWSA-N	317.385	3.791	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccco2)cc1	174102	VICLKXASKPDMNH-NSHDSACASA-N	302.399	3.920	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)Nc1ccc2c(c1)C(=O)OC2	282066	YETUPWFUMNWUPM-UHFFFAOYSA-N	302.717	3.654	0	50	DHAA	
CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1C	320046	BHFKPZMZGJRNFR-UHFFFAOYSA-N	317.410	3.723	0	50	DHAA	
O=C(CSCc1c(Cl)cccc1Cl)N1CCCC1	382488	RCTYQOIRKHXNDT-UHFFFAOYSA-N	304.242	3.849	0	50	DHAA	
CCn1c(C)n[n+]2c(-c3ccccc3)cc(-c3ccccc3)nc12	391058	HPRLSQGCUMYQSH-UHFFFAOYSA-N	315.400	3.679	0	50	DHAA	
COc1ccc(-c2noc(CCc3ccccc3)n2)cc1OC	468663	ZGDNDZSGEYAHJB-UHFFFAOYSA-N	310.353	3.539	0	50	DHAA	
CC(=O)c1ccc(OC(=O)COc2ccccc2Cl)cc1	586834	XCVRUDXXOGYDQR-UHFFFAOYSA-N	304.729	3.527	0	50	DHAA	
CNc1nc(Cl)c(SC)c(NCc2ccc(F)cc2)n1	1387580	JGTLHFGSZMIYTA-UHFFFAOYSA-N	312.801	3.645	0	50	DHAA	
O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)cc1	1392790	UYKBQYLMKIAXCD-UHFFFAOYSA-N	320.757	3.958	0	50	DHAA	
CC(=O)N[C@]1(c2ccccc2)CCN(C)[C@H](c2ccccc2)[C@@H]1C	4011764	LTMCHGVWSAGBIT-ORYQWCPZSA-N	322.452	3.731	0	50	DHAA	
O=C(NC1CCCCCC1)C1CCN(Cc2ccccc2)CC1	4551677	JTFFNEAFDCSHOJ-UHFFFAOYSA-N	314.473	3.738	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)O	4695767	AUEZNYXHUWXTKO-UHFFFAOYSA-N	324.163	3.873	0	50	DHAA	
CN(C)CCCN1C(=O)CCCCc2sc3c(c21)CCCC3	4956331	BWPBAQBIBCBHAG-UHFFFAOYSA-N	320.502	3.638	0	50	DHAA	
C[C@H](NC[C@@H](O)COc1ccc2ccccc2c1)c1ccccc1	5559757	OMMABXQBKXLFFT-OXJNMPFZSA-N	321.420	3.930	0	50	DHAA	
Cc1cccc(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)c1	5691103	WHPOKYNRGCJELO-UHFFFAOYSA-N	307.353	3.651	0	50	DHAA	
CCCCCOc1ccc(/C=C/C(=O)NN2CCCCC2)cc1	6398541	FVWKSRQTFSOAIF-JLHYYAGUSA-N	316.445	3.786	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccs2)cc1C	7309989	VHCZGUQQADXJOU-OAHLLOKOSA-N	321.467	3.891	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2cc(C)cc(C)c2)cc1OC	13328156	YNPRKCUJVUCONX-CQSZACIVSA-N	313.397	3.812	0	50	DHAA	
O=C(O)c1c(C(F)(F)F)nc2ccccc2c1Br	16159911	IMXGCAYXSYGXDF-UHFFFAOYSA-N	320.064	3.714	0	50	DHAA	
CC[C@@H](C)c1ccccc1OCCCCN1CCN(C)CC1	20118135	MHYJGFGMYIXMLH-QGZVFWFLSA-N	304.478	3.607	0	50	DHAA	
CN(Cc1ccco1)N1C(=O)[C@H](c2ccccc2)c2ccccc21	44124971	BDEGLJSMAXWZSQ-LJQANCHMSA-N	318.376	3.805	0	50	DHAA	
Cc1nccc(-c2cccc(N3CCC(NC4CCC4)CC3)c2)n1	63847820	UMCCDOOPKFBARN-UHFFFAOYSA-N	322.456	3.563	0	50	DHAA	
CN(Cc1cccc(Cl)c1)Cc1cc2ccccc2[nH]c1=O	67740368	NNKUEXDBLZEYLG-UHFFFAOYSA-N	312.800	3.814	0	50	DHAA	
COc1ccc2cc([C@@H]3CN(CCCF)CCO3)ccc2c1	71754508	VWNYCEKIJIXOOO-SFHVURJKSA-N	303.377	3.581	0	50	DHAA	
CCCn1ncc(CN2CC(Oc3ccccc3Cl)C2)c1C	72153737	VHWLMSVUIMMAGX-UHFFFAOYSA-N	319.836	3.518	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)C(=O)Cc1cccc(F)c1	72454368	GFDBYAPTIIKFQI-UHFFFAOYSA-N	324.355	3.682	0	50	DHAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc(-c2cc[nH]n2)cc1	97217570	WQXCUUGZYMJLDF-SFHVURJKSA-N	320.396	3.695	0	50	DHAA	
Cc1ccc([C@H]2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1	100716222	ZUGXHHDSFVKTTL-QGZVFWFLSA-N	306.344	3.782	0	50	DHAA	
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@@H]1CCCCO1	160035501	FWXNIAJISZZZML-KRWDZBQOSA-N	321.380	3.738	0	50	DHAA	
O=C(N[C@H]1CCCc2c(O)cccc21)c1ccc2cc[nH]c2c1	190266213	BRSABDDFCUGGBJ-INIZCTEOSA-N	306.365	3.681	0	50	DHAA	
CCc1nn(C)c(Cl)c1CN1CC[C@H]1c1cccc(OC)c1	216451360	CQBXNULUQHYHRS-INIZCTEOSA-N	319.836	3.592	0	50	DHAA	
COc1ccccc1CC(=O)N1CCC(C)=C(c2ccco2)C1	225762994	FVRPEKRUFHSOJK-UHFFFAOYSA-N	311.381	3.537	0	50	DHAA	
O=C1[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C(=O)N1c1ccccc1	245380977	YQKLMELSMNGRGL-AIHBUXEESA-N	317.388	3.616	0	50	DHAA	
CCN(C(=O)c1cccc(-c2cnc(N)cn2)c1)C1CCCCC1	426478103	NUJXEXUWNRHCMR-UHFFFAOYSA-N	324.428	3.521	0	50	DHAA	
CC(C)C[C@@]1(C)CCCN1C(=O)c1ccc2c(c1)CCN2C	857521885	SHFCDSJJEUAPMH-LJQANCHMSA-N	300.446	3.720	0	50	DHAA	
COc1cccc2c1CCCCN2C(=O)c1cc2ncccc2o1	935069572	OCBPCZDGVKUHCT-UHFFFAOYSA-N	322.364	3.820	0	50	DHAA	
C[C@H]1Cc2cc(-n3ccnc3-c3ccncc3Cl)ccc2O1	1772804711	DJPOTNDEUXRSJE-NSHDSACASA-N	311.772	3.911	0	50	DHAA	
CC(C)c1nccc(C(=O)NC[C@]2(C)CCCC(F)(F)C2)n1	1875356154	HONCEYVKQVBFQH-OAHLLOKOSA-N	311.376	3.545	0	50	DHAA	
Cc1cc(-c2nc(Cc3ccccc3)no2)n(-c2ccccc2)n1	2325821548	XXXNVOZATBIZQB-UHFFFAOYSA-N	316.364	3.822	0	50	DHAA	
C[C@@H](NC(=O)[C@]1(C(C)(C)C)CCNC1)c1cccc(C2CC2)c1	2325827810	QXMWLISJKZHQKY-VLIAUNLRSA-N	314.473	3.767	0	50	DHAA	
COc1ccc(-c2nc3ccc(Cl)cc3c(=O)o2)cc1OC	194269	PMQDHLNTYBYWLM-UHFFFAOYSA-N	317.728	3.526	0	50	DHAA	
Fc1ccc([C@@H]2C[C@H](c3ccccc3F)n3ncnc3N2)cc1	222104	YAFAWIGJHODIJD-JKSUJKDBSA-N	312.323	3.703	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)Nc1ccc(F)cc1	305442	GWQXBWCZHOCRGO-UHFFFAOYSA-N	310.328	3.540	0	50	DHAA	
Cc1sc(NC(=O)c2ccc(Cl)cc2)c(C(=O)O)c1C	314228	NLMCOVFCZRTYEZ-UHFFFAOYSA-N	309.774	3.969	0	50	DHAA	
Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1	368125	NAZYVTAVJMBPLA-UHFFFAOYSA-N	310.426	3.665	0	50	DHAA	
Cc1ccc(C(=O)O)cc1NC(=S)Nc1ccc(F)cc1F	611412	LXMLCZWSNWURBP-UHFFFAOYSA-N	322.336	3.780	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(Cl)c1Cl)[C@@H]1CCCO1	6699759	LVABLQMOINPMSG-KWQFWETISA-N	303.189	3.682	0	50	DHAA	
CC[C@@H](C)CC(=O)NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1	11786323	MHMXGGWKJSLKOG-PBHICJAKSA-N	324.424	3.605	0	50	DHAA	
SC1=NCN(Cc2ccco2)CN1c1cccc2ccccc12	13636030	SXIULZQJSXHUQL-UHFFFAOYSA-N	323.421	3.956	0	50	DHAA	
CCc1ccc(OC[C@H](O)Cn2c(CC)nc3ccccc32)cc1	16903680	VYQPGDQERJMDGI-MRXNPFEDSA-N	324.424	3.601	0	50	DHAA	
O=C(NC1CCCC1)c1ccc(Br)cc1Cl	48210458	PAASYODHABOQMG-UHFFFAOYSA-N	302.599	3.775	0	50	DHAA	
COc1cccc(C[C@@H](C)NCc2nn(C)c3ccc(C)cc23)c1	65466607	LPMJDPMQUHQCQG-OAHLLOKOSA-N	323.440	3.611	0	50	DHAA	
Cc1ccc2oc(C(=O)N(C)C[C@H]3CCCCO3)c(C)c2c1	77469875	DYZQTFUYVPSPLG-CQSZACIVSA-N	301.386	3.691	0	50	DHAA	
Cn1cc(Cl)cc1C(=O)N1CCC[C@@](C)(c2ccccc2)C1	91586921	HSMYAZYHCREVMC-GOSISDBHSA-N	316.832	3.872	0	50	DHAA	
CN(CCC1(O)CCCC1)C(=O)Nc1ccccc1C1CC1	96179537	MKFXLBXLPASULU-UHFFFAOYSA-N	302.418	3.723	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1	100626706	MSFKJQSFWWCTGC-LLLJDESDSA-N	313.397	3.662	0	50	DHAA	
COc1ccc(C)cc1C(=O)[C@@H]1C[C@H](C(=O)O)C(C)(C)[C@H]1C	104309580	KRNMUMVLRVSPQF-OUCADQQQSA-N	304.386	3.569	0	50	DHAA	
FC(F)(F)C(Oc1ccc(Br)cn1)C(F)(F)F	169725485	NXWCIWKCSNYANC-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
Cc1noc(C)c1CNc1nnc(CC2CCCCC2)s1	181811834	PSGRGMOMDPUGBH-UHFFFAOYSA-N	306.435	3.878	0	50	DHAA	
FC(F)(F)COc1ccc(CN[C@H]2CCC23CCCC3)cn1	189064455	COXZLTSSLWJBEY-ZDUSSCGKSA-N	314.351	3.835	0	50	DHAA	
CC[C@H](NC(=O)c1cccc(-c2ccccc2C)c1)C1CC(O)C1	219451835	FQUGQYHJAATDMW-QLOJAFMTSA-N	323.436	3.941	0	50	DHAA	
Fc1ccc(CN2CCO[C@H]3CCCC[C@H]32)c2ncccc12	230065960	JBLNJILUIKZBCA-SJORKVTESA-N	300.377	3.517	0	50	DHAA	
C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)c1ccc(CN)o1	237687451	WITIWHTWCLSDHD-NWDGAFQWSA-N	320.820	3.656	0	50	DHAA	
Cc1ccsc1[C@H]1C[C@@H]1C(=O)Nc1ccccc1-c1nnc[nH]1	240333457	FDIMLHUTLURQAV-STQMWFEESA-N	324.409	3.584	0	50	DHAA	
C[C@H](N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccccn1	240897262	IRPLYMXOSLDCKE-FFGOWVMKSA-N	321.468	3.928	0	50	DHAA	
C[C@@H]1C[C@@H]1C(=O)N1CCc2sccc2[C@H]1c1cccs1	252452804	FNKHBEFLHCLJSK-GMXABZIVSA-N	303.452	3.940	0	50	DHAA	
Cc1cccc([C@@H](C)NS(=O)(=O)Cc2ccccc2Cl)c1	252485959	HGCQINALILPCKK-CYBMUJFWSA-N	323.845	3.829	0	50	DHAA	
C[C@H](NC(=O)c1cccc(CN)c1)c1ccc(C(F)(F)F)cc1	252503677	VFNFOLJRBACKLT-NSHDSACASA-N	322.330	3.655	0	50	DHAA	
C[C@H](NC(=O)N[C@H]1CC[C@H](O)CC1)c1cccc2ccccc12	269854721	CSPVFCNGMLABSZ-BPUTZDHNSA-N	312.413	3.504	0	50	DHAA	
CN(Cc1nccn1C(F)F)C(=O)CCCC1CCCCC1	345764737	WHRRFLYJZMQMSS-UHFFFAOYSA-N	313.392	3.987	0	50	DHAA	
O=C(Nc1n[nH]c(-c2ccccc2F)n1)c1sccc1Cl	353148518	DTGRDGTZXNSHHE-UHFFFAOYSA-N	322.752	3.578	0	50	DHAA	
NCc1cccc(C(=O)N(CCc2ccccc2)C2CCCC2)c1	534589990	FFTQPRNDVFSXEX-UHFFFAOYSA-N	322.452	3.773	0	50	DHAA	
CSCc1ccc(NC(=O)N2CC[C@@H]2C(F)(F)F)cc1	602826327	LYDXXTXIORDBHH-LLVKDONJSA-N	304.337	3.718	0	50	DHAA	
Fc1cccc(-c2n[nH]cc2CN2CCC[C@@H]2c2cccnc2)c1	826621358	MAFRLIICVFDBGL-GOSISDBHSA-N	322.387	3.948	0	50	DHAA	
C[C@H]1C[C@@H](CCNc2ccc(S(C)(=O)=O)cn2)CC(C)(C)C1	1163190647	CBKNSOKIYYZYBS-UONOGXRCSA-N	324.490	3.750	0	50	DHAA	
c1ccc([C@@H](CCc2cccnc2)NCc2cccnc2)cc1	1875330767	BMJNRTSVNXTNFW-HXUWFJFHSA-N	303.409	3.940	0	50	DHAA	
Cc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)no1	82988	LYHMOAKCJBBQCL-QMMMGPOBSA-N	315.156	3.696	0	50	DHAA	
CCOC(=O)c1cnc2cc(-c3ccc(Cl)cc3)nn2c1C	95861	JRGBDYOPTHFFQH-UHFFFAOYSA-N	315.760	3.535	0	50	DHAA	
COCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1	149491	LGRZXCWKVQFFNX-UHFFFAOYSA-N	317.197	3.702	0	50	DHAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCC1=CCCCC1)CC2=O	467834	KOICUIWFWHIGGC-MOPGFXCFSA-N	303.446	3.779	0	50	DHAA	
CC[C@@]1(c2ccccc2)NC(=S)N(c2ccc(Cl)cc2)N1	1810735	HXLWGGIFSXVEPQ-MRXNPFEDSA-N	317.845	3.802	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccc(O)cc2)cc1	3149148	NPCIPANPLQXVEP-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
O=C(O)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12	4710148	VQNPSCYJZXDHIM-UHFFFAOYSA-N	313.740	3.610	0	50	DHAA	
Cn1c(S)nnc1-c1csc(-c2ccc(Cl)cc2)n1	5753517	BHEODMWSZHOYFQ-UHFFFAOYSA-N	308.819	3.548	0	50	DHAA	
Cc1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1	6727030	QZYABVAYGSLVNV-UHFFFAOYSA-N	323.440	3.781	0	50	DHAA	
CC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccccc1Cl	6819433	QEPVYHVGKQKWGZ-GXFFZTMASA-N	321.804	3.559	0	50	DHAA	
Cc1nc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)c[nH]1	11817074	AWVGPOKARKRIDF-CQSZACIVSA-N	319.399	3.841	0	50	DHAA	
C/C=C/c1ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c(OC)c1	20167273	UXWDHYCZFMMUQB-HIFBNBFRSA-N	319.445	3.606	0	50	DHAA	
C[C@H](CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1	20550626	OKGWGMOPOXWGFB-GOSISDBHSA-N	322.452	3.525	0	50	DHAA	
CCCc1cc([C@H]2CCCN2C(=O)NC2CCCCC2)no1	35511322	MUZHTUJTNVEWDI-MRXNPFEDSA-N	305.422	3.806	0	50	DHAA	
CN(C)S(=O)(=O)/C(=C/C=C/c1ccccc1)c1ccccc1	43761465	PJAULCWOIFZDCF-FPIZNTTDSA-N	313.422	3.632	0	50	DHAA	
COCc1ccc(-c2nc3c(C)nn(C4CCCCC4)c3[nH]2)o1	48436064	HGNZSRQBSXIABK-UHFFFAOYSA-N	314.389	3.979	0	50	DHAA	
CC[C@H](C)N(Cc1cc2c(cc1OC)OCO2)C1CCCC1	55242185	KTKIVLVXXPRZJW-ZDUSSCGKSA-N	305.418	3.967	0	50	DHAA	
Cc1ccc2[nH]c(CN3CC[C@@](O)(C4CC4)[C@H](C)C3)c(C)c2c1	91872300	BSXXQHAVPCHBGH-VLIAUNLRSA-N	312.457	3.768	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1c[nH]nc1-c1ccccc1	97495138	CGDGZDFPXDTCJG-KRWDZBQOSA-N	320.396	3.695	0	50	DHAA	
CC(C)[C@@H](c1ccccc1)N(C)CN1C(=O)C(=O)c2ccccc21	112694714	XEVYITMZYLEDFE-SFHVURJKSA-N	322.408	3.503	0	50	DHAA	
C[C@@H](C[C@H](O)c1ccco1)Nc1ccnc(-c2ccccc2)n1	170663199	DJDWUQLTNQPYFC-ZFWWWQNUSA-N	309.369	3.661	0	50	DHAA	
CC(C)c1cc(C(=O)N[C@@H]2CCc3cc(Cl)ccc32)no1	179664040	ODZFOMKMUVISTI-CYBMUJFWSA-N	304.777	3.869	0	50	DHAA	
COc1ccccc1-c1noc([C@H](C)N2[C@@H](C)CC[C@H]2C)n1	191157418	CMZACAIKCXPTHJ-XQQFMLRXSA-N	301.390	3.679	0	50	DHAA	
Cc1cc(OC[C@@H](O)CN2CCC[C@@H](C)C2)ccc1C(C)C	195528923	OJDWWRKFGQIMLD-WBVHZDCISA-N	305.462	3.590	0	50	DHAA	
Cc1ccc([C@H]2CN(CCCC(F)(F)F)C[C@@H]2N(C)C)cc1	219923745	ILRYOMIQBKVRCP-CVEARBPZSA-N	314.395	3.667	0	50	DHAA	
O=C([C@@H]1Cc2ccccc2S1)N1CC[C@H]2CCCC[C@H]2C1	241795473	RZLYCJDLTRLGTB-KMFMINBZSA-N	301.455	3.742	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)CCC(=O)Nc1ccccc1Cl	244724106	MNSXWVUMNBSGQR-CQSZACIVSA-N	324.852	3.560	0	50	DHAA	
Cc1ccc(-c2nc(CN3CCC[C@H]3c3cc(C)on3)no2)cc1	244866565	VYKQLONQOQXGAQ-INIZCTEOSA-N	324.384	3.679	0	50	DHAA	
CC[C@@H]1CN(Cc2ccc(CO)o2)Cc2ccc(Cl)cc2O1	299756521	DIBLZIPVANLQOV-CQSZACIVSA-N	321.804	3.599	0	50	DHAA	
O=C(N[C@@H]1CC12CCCCC2)c1c[nH]nc1-c1ccccc1F	356533815	ULGSNFXYKQRRPM-OAHLLOKOSA-N	313.376	3.668	0	50	DHAA	
Cc1cc(C(=O)NC2CCCCC2)c(C)n1C[C@@H]1CCCOC1	623351841	FSSTYOBKMUDSBP-INIZCTEOSA-N	318.461	3.594	0	50	DHAA	
CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)c1ccc(Cl)c(F)c1	670447946	XTKRXMLBOMGOFP-CQSZACIVSA-N	323.799	3.520	0	50	DHAA	
CC[C@@H](NC1CCN(Cc2ccco2)CC1)c1cc(C)ccn1	1506406279	ZOBXWAKOKNLCPG-GOSISDBHSA-N	313.445	3.688	0	50	DHAA	
Cc1nccc(N[C@@H](CCn2ccnc2C)c2ccccc2)n1	1529095712	UMVGDTQEEIBYKY-KRWDZBQOSA-N	307.401	3.533	0	50	DHAA	
CC1=CC2(CCN(Cc3nc4c(s3)CCCC4)CC2)OCC1	1704303108	WSULSROZSFDVKM-UHFFFAOYSA-N	318.486	3.723	0	50	DHAA	
CC1=CC2(CCN(C(=O)CCCc3cccs3)CC2)OCC1	1704360442	YSEZHTQPMRSZER-UHFFFAOYSA-N	319.470	3.799	0	50	DHAA	
O=C(c1ccc(-c2cnc3cc(F)ccc3c2)nc1)N1CCCC1	1875243260	YOIYQSLTMYXFQC-UHFFFAOYSA-N	321.355	3.672	0	50	DHAA	
Cc1ccncc1/C=C/c1nc([C@@H]2CCS[C@H](C)C2)no1	2325783699	VMMLETWJFJODNN-CDJBXZAQSA-N	301.415	3.943	0	50	DHAA	
Cc1ccc2c(N3CC[C@@H](c4cc[nH]n4)C3)ccnc2c1Cl	2325855248	OGDHIMAJZNJYQV-GFCCVEGCSA-N	312.804	3.914	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1	361885	DPZRBIQQVKNFHL-UHFFFAOYSA-N	305.333	3.879	0	50	DHAA	
CC1(C)C=C2C(=C(O)C[C@H](c3ccccc3)C2(C#N)C#N)C(=O)C1	433036	JVXYEFCGHGHUKI-CQSZACIVSA-N	318.376	3.945	0	50	DHAA	
CC(C)(C)c1csc(NC(=O)[C@]2(C)CC2(Cl)Cl)n1	2761605	IZAHNXYQQYXZLN-NSHDSACASA-N	307.246	3.963	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1	9364652	PJTYWGVUMXYRCK-UHFFFAOYSA-N	316.788	3.870	0	50	DHAA	
O=C(C1CCC1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1	12027617	WJOLPFQGPLWTHT-CQSZACIVSA-N	307.384	3.936	0	50	DHAA	
CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C3CCC3)C2)c1	12057678	UUJPYPPQAVYTHG-MRXNPFEDSA-N	301.430	3.921	0	50	DHAA	
COC(=O)c1ccc(NC(=O)N2CCCc3cc(C)ccc32)cc1	13746201	QZFVOMQOBPEYBH-UHFFFAOYSA-N	324.380	3.766	0	50	DHAA	
CCC[C@H](O)c1nc2ccccc2n1CCOc1ccccc1	15922103	TUKLKLIPZPAQIH-SFHVURJKSA-N	310.397	3.949	0	50	DHAA	
CCOC(=O)c1c(C)n(C)c2c(Cl)c(O)c(Cl)cc12	22014537	IHAYDNBLPBFNFM-UHFFFAOYSA-N	302.157	3.676	0	50	DHAA	
C[C@@H](/C=C/I)COCc1ccccc1	43763000	FHCNVVDRKTXDOZ-AEZGRPFRSA-N	302.155	3.788	0	50	DHAA	
Fc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1	55543756	OTDBPRXVZHDTAF-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
Oc1ccc(-n2cccc2)cc1-c1nc(Cc2ccccc2)n[nH]1	65457728	PRNVBTLFYCZUNN-UHFFFAOYSA-N	316.364	3.559	0	50	DHAA	
CC1(C)Cc2cc(CN3CCC[C@H](c4ccn[nH]4)C3)ccc2O1	67541397	CFYAHQCOCWWVFQ-HNNXBMFYSA-N	311.429	3.503	0	50	DHAA	
COc1cccc(OC)c1-c1nccn1CCNc1ccccc1	67867458	NIQLFXDTIMSJOK-UHFFFAOYSA-N	323.396	3.679	0	50	DHAA	
Cc1ccc(Oc2cccc(C(=O)NCc3ccccc3)c2)nn1	72437576	OBMAHYIXTXGKLW-UHFFFAOYSA-N	319.364	3.507	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1cnc(CC2CCCC2)[nH]1	97797306	XHHHAEUHCPAPRN-UHFFFAOYSA-N	318.490	3.582	0	50	DHAA	
Cc1nn(C(C)(C)C)cc1[C@H](C)N[C@@H](C)c1cncc(F)c1	120657413	MEIZDGJBJJKLTF-RYUDHWBXSA-N	304.413	3.892	0	50	DHAA	
N#Cc1cc(-c2ccnc(Cl)c2)ccc1OC1CCOCC1	146533717	DIJFPHXQHQVDKO-UHFFFAOYSA-N	314.772	3.831	0	50	DHAA	
O=C(CC[C@H]1CCCOC1)Nc1ccc(-c2ccccc2)cn1	175384299	OENQNIHBMFKITR-OAHLLOKOSA-N	310.397	3.894	0	50	DHAA	
Cc1csc(NC(=O)N2CCCC[C@@H]2c2nccs2)n1	176257326	PCJPMOKFOXHYEY-SNVBAGLBSA-N	308.432	3.667	0	50	DHAA	
C[C@H](N[C@@H](C)c1nccn1C)c1ccc(-c2ccncc2)cc1	183059752	BXRFCZKCOXVGOB-GJZGRUSLSA-N	306.413	3.894	0	50	DHAA	
CC(=O)c1cc(CN(C)[C@H](C)Cc2cc(C)ccn2)cs1	216352076	JUUQKSSCMWWZEM-CYBMUJFWSA-N	302.443	3.717	0	50	DHAA	
O=C(c1ccccc1-c1ccccc1)N1CC(N2CCCCC2)C1	219547134	QXJFYOWPXISBEF-UHFFFAOYSA-N	320.436	3.664	0	50	DHAA	
O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)[C@@H]1[C@H]2CCC[C@H]21	248333874	FWXSXACXIMVZGK-LAQFHYBYSA-N	318.380	3.610	0	50	DHAA	
Oc1cc(Br)c(OC(F)F)cc1Br	263625148	XEDCMWZPSVBXIK-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
Cc1cc(C)n(CCCN(C)Cc2ccc3c(ccn3C)c2)n1	823709193	DUYOABGMKZBVBV-UHFFFAOYSA-N	310.445	3.514	0	50	DHAA	
Cc1ccc2oc(C(=O)N3COCC[C@H]3c3ccccc3)cc2n1	888188291	LTUXKQVUDLFNCL-INIZCTEOSA-N	322.364	3.698	0	50	DHAA	
CCn1ccnc1[C@@H]1OCCC[C@H]1NCc1ccc(Cl)cc1	928995715	HYWVZZOTCAUTDK-HZPDHXFCSA-N	319.836	3.566	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)C[C@@H]1CCCCN1C	952863713	VXEHXBUGWBDRRO-ZDUSSCGKSA-N	324.852	3.942	0	50	DHAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1csc2ccccc12	1857681058	WOFVPWZMWNMSFS-XZOAIXRZSA-N	315.438	3.667	0	50	DHAA	
c1cc(-c2nccn2CC[C@H]2CCCCN2)c2ccncc2c1	1857685394	UWWXTSCDRNKFKW-MRXNPFEDSA-N	306.413	3.631	0	50	DHAA	
CC(C)c1cnc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1	1875310385	OGOVOUPRMQPLBU-HNNXBMFYSA-N	310.397	3.540	0	50	DHAA	
CCCn1nc(CCC(C)C)nc1-c1cc(C2CC2)n(C)n1	1875349185	PQCWTODZRINVTQ-UHFFFAOYSA-N	301.438	3.555	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(N(C)C)cc1	68329	PBEQFOAMSDRXNN-UHFFFAOYSA-N	321.380	3.968	0	50	DHAA	
Cc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1C	74548	WVXOIYOFWLAKKX-UHFFFAOYSA-N	313.781	3.897	0	50	DHAA	
O=S1(=O)c2cccc3cccc(c23)N1Cc1ccccc1F	94372	SBLWIBPSXBKNDJ-UHFFFAOYSA-N	313.353	3.688	0	50	DHAA	
CC(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)O	133467	IKYWZDUHMPQLFU-UHFFFAOYSA-N	313.353	3.526	0	50	DHAA	
COc1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1	579657	HLTOYLAUSOXNHC-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
CCCc1nnc(NC(=O)c2ccc3c4c(cccc24)CC3)s1	608723	VPKDDGTUHQASCG-UHFFFAOYSA-N	323.421	3.995	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccccc2C)c(OC)c1	619064	HGEDRVQIUTZVKW-UHFFFAOYSA-N	302.399	3.821	0	50	DHAA	
O=S(=O)(Nc1ccccc1F)c1ccc2ccccc2c1	1751232	MNEVPODUCHHGMR-UHFFFAOYSA-N	301.342	3.780	0	50	DHAA	
CCCCN1C(=O)S/C(=C\c2cc(OC)ccc2OC)C1=O	2815593	PHCUUYKESRBDDO-UVTDQMKNSA-N	321.398	3.540	0	50	DHAA	
COc1ccc(CN2CCC[C@@H]3CCCC[C@@H]32)c(OC)c1OC	4988577	AOWNHSTZDKEGII-HOCLYGCPSA-N	319.445	3.867	0	50	DHAA	
CC(=O)N(C)Cc1nc2ccccc2n1[C@H](C)c1ccccc1	9250270	VKYHQUHOISIZDU-CQSZACIVSA-N	307.397	3.624	0	50	DHAA	
CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c(O)cc1OC	9350001	CNLTZYFJODCGKV-UHFFFAOYSA-N	315.398	3.785	0	50	DHAA	
CCCCN(Cc1ccccc1)[C@H]1CCC(=O)N(CC)CC1	12281162	BFMXMAHYQBPNNM-SFHVURJKSA-N	302.462	3.690	0	50	DHAA	
CCc1ccccc1-n1c(=S)[nH]c2sc(C)cc2c1=O	17030858	LHDZLYDIRFNDJT-UHFFFAOYSA-N	302.424	3.981	0	50	DHAA	
C[C@H]1CCCN(Cc2ccc(C(=O)Nc3cccnc3)cc2)C1	20454759	SWSYGGLCUIPDSV-HNNXBMFYSA-N	309.413	3.566	0	50	DHAA	
CC(C)[C@@H](C)N(Cc1cccc(OCCO)c1)Cc1ccco1	55270441	WOOWASBKCIMNAW-MRXNPFEDSA-N	317.429	3.697	0	50	DHAA	
CCOc1cc(-c2nccn2-c2ccc3cn[nH]c3c2)ccc1O	67908283	GCRATTMPVZSKQV-UHFFFAOYSA-N	320.352	3.520	0	50	DHAA	
CC(C)c1nccn1[C@@H](C)C(=O)NCCSC1CCCCC1	95504861	YVXGRPPHCZTDJJ-AWEZNQCLSA-N	323.506	3.750	0	50	DHAA	
CCc1ccc(I)cc1Br	113414628	HYYKNHHIHXKXFZ-UHFFFAOYSA-N	310.960	3.616	0	50	DHAA	
CCSc1ccccc1NC(=O)[C@H](C)n1nc(C)cc1C	139037406	SKJADHSEPASQOU-ZDUSSCGKSA-N	303.431	3.812	0	50	DHAA	
C[C@H](c1ccccn1)N(C)Cc1nccn1Cc1ccccc1	177349050	MPEYUCZDQPLNFI-MRXNPFEDSA-N	306.413	3.519	0	50	DHAA	
FC(F)n1c(CN2CCO[C@@H]3CCCC[C@H]32)nc2ccccc21	230168187	UMFYDGPZFGXODT-HUUCEWRRSA-N	321.371	3.575	0	50	DHAA	
Cc1ccc(-c2nc(CN3CCC[C@@H]3c3cc(C)on3)no2)cc1	244866566	VYKQLONQOQXGAQ-MRXNPFEDSA-N	324.384	3.679	0	50	DHAA	
CCN(CC)C(=O)Nc1ccc(OCC(F)(F)F)c(F)c1	282044770	LHLOLYKMFGHOQL-UHFFFAOYSA-N	308.275	3.641	0	50	DHAA	
Cc1ccnc(Oc2ccc(-n3ncc4ccccc43)cc2)n1	340790490	XSGIWNQQAMFJGE-UHFFFAOYSA-N	302.337	3.916	0	50	DHAA	
CC[C@@H](CN(C)C)NC(=O)c1ccc(-c2ccc(F)cc2)cc1	426651420	VENCVMOVVAVBOX-SFHVURJKSA-N	314.404	3.563	0	50	DHAA	
Cc1ccc(NC(=O)Nc2cnn(-c3ccncc3)c2)cc1C	681704335	MLJMMDZFJHFTAP-UHFFFAOYSA-N	307.357	3.528	0	50	DHAA	
CCn1cc(CN[C@H]2CC(C)(C)Oc3cc(F)ccc32)c(C)n1	893176000	RILPDOJQEQYHJH-INIZCTEOSA-N	317.408	3.743	0	50	DHAA	
O=C(NCCc1cccc(Cl)c1)Nc1ccnn1C1CCC1	934703122	LFGZUJMNGSVVNF-UHFFFAOYSA-N	318.808	3.626	0	50	DHAA	
CCn1cnnc1[C@@H](C)NCc1ccc(C2CCCC2)s1	952869007	KERMXVLHBRIEAS-GFCCVEGCSA-N	304.463	3.868	0	50	DHAA	
Cc1cc(Cl)ccc1CN1CCC2(CC1)C[C@@](C)(O)CCO2	1704335343	DQDDARRRUGRATN-KRWDZBQOSA-N	323.864	3.544	0	50	DHAA	
CC[C@@H](N[C@@H]1CCCO[C@H]1c1cnn(CC)c1)c1ccccc1	1775985086	GVQVEQZHWAZLLQ-QRVBRYPASA-N	313.445	3.864	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc2n[nH]cc2c1)[C@H](C)c1ccccc1	1775996478	HXFSSTPCRVHTOI-QWHCGFSZSA-N	308.385	3.877	0	50	DHAA	
C=CC(=O)N(CCc1c(C)noc1C)Cc1cc(Cl)cs1	1875374701	XXKOLNADCGBIOU-UHFFFAOYSA-N	324.833	3.764	0	50	DHAA	
c1cncc(-c2cncc(CNC[C@H]3Cc4ccccc43)c2)c1	2325859945	QPBRGPDILWLAGA-LJQANCHMSA-N	301.393	3.573	0	50	DHAA	
O=S(=O)(c1c(Cl)cccc1Cl)N1CCCCCC1	74520	PNCLMCILHJMOBZ-UHFFFAOYSA-N	308.230	3.558	0	50	DHAA	
O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccc(O)c1	98138	KBXTXHODLWEVEK-UHFFFAOYSA-N	314.344	3.758	0	50	DHAA	
Cc1ccc(C)c(NC(=S)NC(=O)c2ccccc2F)c1	361264	BLNOHGFHZVWEDX-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1	407838	WVLCOPWKNXKUDI-SJORKVTESA-N	308.360	3.872	0	50	DHAA	
COc1ccc(/C=C/C(=O)Nc2ccc(F)cc2F)cc1OC	468860	MVXTULTZZNGBFV-XBXARRHUSA-N	319.307	3.634	0	50	DHAA	
COc1ccccc1CNC(=O)[C@H](C)Sc1ccc(C)cc1	555023	OZSIUEYVDJUWSI-AWEZNQCLSA-N	315.438	3.801	0	50	DHAA	
CSc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1	581998	NFUCFNFDCGPJQQ-UHFFFAOYSA-N	307.440	3.826	0	50	DHAA	
CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1	613408	UUFYFLSFNOPPKX-GOSISDBHSA-N	308.381	3.783	0	50	DHAA	
CCCOc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1	2844649	PXEBLRXMMZXMAM-LGMDPLHJSA-N	307.349	3.820	0	50	DHAA	
CCN(CC)C(=O)[C@H]1CCCN(CC[C@H](C)c2ccccc2)C1	3682116	BSPMSTCAXPQQMY-HKUYNNGSSA-N	316.489	3.761	0	50	DHAA	
CCOc1ccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)cc1	4247912	WLCLMGFRWQWPAJ-IBGZPJMESA-N	308.381	3.783	0	50	DHAA	
COc1cccc(-c2noc(COc3cccc(C)c3C)n2)c1	4858115	GRNPMMSXUDDPQF-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
CCc1ccccc1NC(=O)[C@H]1CC(c2ccccc2F)=NO1	6738399	IJTSAMADUBIHBQ-QGZVFWFLSA-N	312.344	3.520	0	50	DHAA	
COc1ccc2[nH]c3c(c2c1)CN(C(=O)C1CCCCC1)CC3	8488003	NLJLSEDTBLHNQT-UHFFFAOYSA-N	312.413	3.642	0	50	DHAA	biogenic
CCOCCOc1ccc(NC(=O)Nc2ccccc2)cc1	9878350	TUFKWLWSAXVBSD-UHFFFAOYSA-N	300.358	3.746	0	50	DHAA	
CCCNC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1	12138251	JZTUENXQOYYBTQ-UHFFFAOYSA-N	316.788	3.732	0	50	DHAA	
CC(C)n1ncc2c(C(=O)Nc3ccncc3)cc(C3CC3)nc21	12609059	XHAPKYBNCJKZIF-UHFFFAOYSA-N	321.384	3.537	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2ccncc2)c1)c1ccccc1	13631994	RQYZNIPNXLUSAR-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O	14494634	RRJGQRHBXDOFFK-FUNVUKJBSA-N	305.805	3.982	0	50	DHAA	
Cc1occc1C(=O)N1CCC[C@H](Nc2ccc(F)c(F)c2)C1	15079400	DDLAXRQZESSNJW-ZDUSSCGKSA-N	320.339	3.583	0	50	DHAA	
Cc1sc(NC(=O)[C@H]2CCCO2)nc1-c1cccc(Cl)c1	16602722	XHZKESKHUYFUIS-GFCCVEGCSA-N	322.817	3.889	0	50	DHAA	
CCc1cc(OCCCN2C[C@H](C)O[C@@H](C)C2)ccc1Cl	20167284	YGPXOYRAXDAZHM-KBPBESRZSA-N	311.853	3.781	0	50	DHAA	
OCCCn1ccc(-c2cccc(-c3ncccc3Cl)c2)n1	23159259	GAWQBLIELBFDPE-UHFFFAOYSA-N	313.788	3.648	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2F)on1	47334150	CZQILRMFUOUSOG-ZDUSSCGKSA-N	307.300	3.630	0	50	DHAA	
CCOc1ccccc1CN(Cc1nn(C)cc1Cl)C1CC1	55386514	VGNBNYKJVFPGJX-UHFFFAOYSA-N	319.836	3.637	0	50	DHAA	
Fc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1	57354896	CPKFHAICFRIVAT-UHFFFAOYSA-N	312.344	3.649	0	50	DHAA	
CCN(C(=O)Nc1cc(C)ccc1OC)[C@@H]1CCOC(C)(C)C1	96151300	BVAWQJOKFFGJCX-CQSZACIVSA-N	320.433	3.815	0	50	DHAA	
CCOc1ccc([C@@H]2C=C(c3ccccc3)Nc3ncnn32)cc1	100859330	ORECIPHQWAIKFJ-SFHVURJKSA-N	318.380	3.733	0	50	DHAA	
CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1OCCc2ccccc21	136608431	XTSBYLSDURERLL-QGZVFWFLSA-N	315.800	3.612	0	50	DHAA	
Cc1nc2ccc(C(=O)NCCn3ccc4ccccc43)cc2o1	216002168	JJOWOHRPMSOOAI-UHFFFAOYSA-N	319.364	3.521	0	50	DHAA	
CCCCOCCOC(=O)c1ccc(CN(CC)CC)cc1	225387546	RPUASVJKSJZDIP-UHFFFAOYSA-N	307.434	3.502	0	50	DHAA	
Fc1ccc(CN2CCO[C@@H]3CCCC[C@H]32)c2ncccc12	230065954	JBLNJILUIKZBCA-IAGOWNOFSA-N	300.377	3.517	0	50	DHAA	
C[C@]1(C(=O)Nc2cccc(Oc3ccncc3)c2)C[C@H]2CC[C@H]1O2	250269391	JWZNIFRZSCYTSU-LMMKCTJWSA-N	324.380	3.770	0	50	DHAA	
Nc1cc(Br)cc(Br)c1C(F)(F)F	263623347	GSBQIVIWNJOMTG-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@H](CO)C2)ccc1-c1ccccc1	274018566	MOPONMRAQGFUQQ-HNNXBMFYSA-N	310.397	3.508	0	50	DHAA	
C[C@]1(c2nc(Cc3cccnc3)no2)CCCc2ccccc21	328852446	VSHGEJUWLGUUND-IBGZPJMESA-N	305.381	3.698	0	50	DHAA	
CC(C)[C@H]1C[C@@H](CC(=O)N[C@@H](C)c2ccc(Cl)cn2)CCO1	330429330	LTLSRYYWJKUTMA-HEHGZKQESA-N	324.852	3.754	0	50	DHAA	
NC(=O)c1cccc(-c2nc(-c3ccncc3Cl)cs2)c1	341383751	DOLKIEKDEHGFNU-UHFFFAOYSA-N	315.785	3.624	0	50	DHAA	
O=C(CCc1ccc2ccccc2n1)N1CC(C2CCCC2)C1	368649075	ZRVQCRFCKBJWOB-UHFFFAOYSA-N	308.425	3.816	0	50	DHAA	
CC(C)(N)C(=O)N1CC[C@H](c2cccc(Oc3ccccc3)c2)C1	378176450	XTXMKXPHHVGRKI-INIZCTEOSA-N	324.424	3.532	0	50	DHAA	
CCn1nc(NC(=O)Cc2ccc3ccccc3c2)cc1C1CC1	427212175	NWJHEKRGPILUQL-UHFFFAOYSA-N	319.408	4.115	0	50	DHAA	
Cc1ccc(C(=O)NCCc2coc(-c3ccccc3)n2)c(C)c1	1115930525	DVBPDFGDVGLSHE-UHFFFAOYSA-N	320.392	3.931	0	50	DHAA	
C[C@H](CC(=O)N1CCC[C@H](C2(C)N=N2)C1)c1ccc(F)cc1	1775997909	OYEXXTVZVKBYIX-OCCSQVGLSA-N	303.381	3.740	0	50	DHAA	
CC(C)c1coc([C@@H]2CCCN2C(=O)c2nccn2C(C)C)n1	1776004284	PVQMQRDIXGOGET-AWEZNQCLSA-N	316.405	3.553	0	50	DHAA	
Cc1nc(-c2noc(/C=C/c3ccc([C@H]4C[C@H]4C)o3)n2)[nH]c1C	2325756965	LJQIHLYRDDBTGF-YNYHHFAJSA-N	310.357	3.963	0	50	DHAA	
CCc1cccc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c1	145588	JHMQMHUESOHDQC-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
O=C1S[C@H](Nc2ccc(Cl)cc2)C(=O)N1c1ccccc1	974163	QVTLFMPTGMFIHS-ZDUSSCGKSA-N	318.785	3.978	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCC(Cc2ccccc2)CC1	2808423	WVPYCWGVOWJFBA-UHFFFAOYSA-N	324.424	3.648	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1F	4814293	AQVUYXGESRTNOW-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
CCCCCOc1ccc([C@@H]2SC(=O)NC2=O)cc1OCC	5820739	CRPGRUONUFDYBG-AWEZNQCLSA-N	323.414	3.678	0	50	DHAA	in-man
CC(C)(C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1	9141900	ZJVDYYJNTJBUNU-UHFFFAOYSA-N	302.399	3.985	0	50	DHAA	
O=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2cc[nH]n2)C1	11818890	YNRRRCANZWHODV-MRXNPFEDSA-N	319.408	3.658	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@@H](CCc2ccccc2F)C1	12052174	ATEUNGUSKKMCDJ-ZDUSSCGKSA-N	318.417	3.767	0	50	DHAA	
CC(C)CN(C)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1	12314112	SRJAZASKSMMDBZ-SFHVURJKSA-N	306.469	3.668	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2C1	18241375	QHFXQWJKJKDJHS-FBIMIBRVSA-N	312.196	3.919	0	50	DHAA	
CCCn1c(=N)n(CCOc2cccc(C)c2)c2ccccc21	19939890	ZKPCALSXFFZENP-UHFFFAOYSA-N	309.413	3.720	0	50	DHAA	
CCCCN(Cc1cnc(SCC)nc1)Cc1ccco1	55053463	SIZUGBBOKQEUOW-UHFFFAOYSA-N	305.447	3.984	0	50	DHAA	
COc1cccc([C@@H](C)NCC(=O)NC2CCCCCCC2)c1	65462396	FCSKGOLODOFUNX-OAHLLOKOSA-N	318.461	3.575	0	50	DHAA	
OCCCN1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1	72162179	BSRQQKNGNFTIHE-AWEZNQCLSA-N	315.379	3.732	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)c2cccc3cc(C)oc23)C1	97572349	PPAWZCKXDJIRMK-CYBMUJFWSA-N	303.427	3.956	0	50	DHAA	
CC1=C(C(=O)N(Cc2ccc([C@H]3C[C@H]3C)o2)C2CC2)CCCO1	119290341	XCBVFEBSMVWKIQ-PXAZEXFGSA-N	315.413	3.978	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N1CCC(n2ccnc2)CC1	133071083	ATTQFUMTSSBOSH-UHFFFAOYSA-N	318.808	3.714	0	50	DHAA	
C[C@@H](Nc1ccc2c(c1)CCC(=O)N2)c1nc2ccccc2o1	182427144	XHAZHVSKTIJIDD-LLVKDONJSA-N	307.353	3.886	0	50	DHAA	
Cc1cc(O)ccc1NC(=O)Nc1cccc(OC(F)F)c1	189755545	XETIHJVHUDLNHE-UHFFFAOYSA-N	308.284	3.946	0	50	DHAA	
O=C(C[C@H]1CCCCO1)N(Cc1ccsc1)c1cccnc1	193504922	OZWDHJADSZIVET-MRXNPFEDSA-N	316.426	3.636	0	50	DHAA	
COc1ccc2c(c1)[C@H](N[C@H]1C[C@H]3CC[C@H]1O3)CCCS2	225473639	CXXADYCGWRINPC-DMRZNYOFSA-N	305.443	3.532	0	50	DHAA	
Cc1cccc([C@H]2CCCN2c2nnc(-c3ccccn3)s2)n1	225585931	ALEKRAGQKFSTCE-OAHLLOKOSA-N	323.425	3.645	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCCN2)c1occc1Br	236592232	HAFLGZXPNKGKHI-UHFFFAOYSA-N	321.174	3.653	0	50	DHAA	
Cc1ccc(OC[C@@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1	248335815	NRKMMFZDIURZCA-UWVAXJGDSA-N	317.473	3.635	0	50	DHAA	
CCOc1ccc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC	250505475	DFDDBKRVFAGBIZ-YXWQFLTLSA-N	317.429	3.648	0	50	DHAA	
FC(F)(F)c1cnc(N2CCO[C@H](c3ccsc3)C2)s1	302783284	TZNCSMANRDJRPR-VIFPVBQESA-N	320.361	3.801	0	50	DHAA	
O=C(Cc1ccccc1C(F)(F)F)NC1CCC(F)(F)CC1	408513716	SONBZKSSXQDMJH-UHFFFAOYSA-N	321.289	3.942	0	50	DHAA	
COCC1(NC2CCN(c3ccc(C)cc3)CC2)CCCC1	1506422238	QIAAUTZSLOYDFQ-UHFFFAOYSA-N	302.462	3.513	0	50	DHAA	
COCCC[C@@H]1CCCCN1CCOc1ccc(C)cc1OC	1529191288	WCFIJNWUCMYOQI-KRWDZBQOSA-N	321.461	3.664	0	50	DHAA	
CCc1ccc(NC(=O)Nc2c[nH]nc2C2CC2)nc1Cl	2325790079	LKMUZXORCZJRKV-UHFFFAOYSA-N	305.769	3.542	0	50	DHAA	
Cc1nc([C@H](C)N)sc1C(=O)Nc1ccc2occ(C)c2c1	2325795767	XRXQZVBZFJUXOT-VIFPVBQESA-N	315.398	3.778	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1	41736	CJIAGVMLVTXLAY-UHFFFAOYSA-N	321.785	3.769	0	50	DHAA	
COc1ccc(-c2c(C)oc3cc(OC(C)=O)ccc3c2=O)cc1	189906	KGJXTDUSFWAIMJ-UHFFFAOYSA-N	324.332	3.702	0	50	DHAA	biogenic
COc1ccc([C@H]2C[C@H](c3ccccc3C)n3ncnc3N2)cc1	222891	PXRLUNQPPGRWBL-QZTJIDSGSA-N	320.396	3.741	0	50	DHAA	
CC[C@H]1CCCCN1C(=S)NC(=O)c1ccc(Cl)cc1	314961	VUWJOKDWHHFRHY-ZDUSSCGKSA-N	310.850	3.619	0	50	DHAA	
O=c1c2ccccc2ncn1Cc1ccc(Cl)c(Cl)c1	390086	XYCGAOUOWCNUOV-UHFFFAOYSA-N	305.164	3.752	0	50	DHAA	
CCOC(=O)Cc1nnc(Nc2ccc(C)cc2)c2ccccc12	1244772	LKHILNDGWPENQD-UHFFFAOYSA-N	321.380	3.787	0	50	DHAA	
COc1cc(C=O)ccc1OCC(=O)c1cc(C)c(C)cc1C	3259781	VDWNOOIHONLMAQ-UHFFFAOYSA-N	312.365	3.695	0	50	DHAA	
C[C@H]1CCCCN1C[C@H](O)COc1ccc(Cl)cc1Cl	4833934	OOUWLKQIFUITQD-AAEUAGOBSA-N	318.244	3.608	0	50	DHAA	
O=C(COc1ccc(C2CCCCC2)cc1)NCc1cccnc1	4840921	FYDOBKPCZJAYSS-UHFFFAOYSA-N	324.424	3.825	0	50	DHAA	
CC[C@H](C(=O)Nc1cc(C(=O)OC)ccc1C)c1ccccc1	5610395	HKTYQTPTLJTHKZ-INIZCTEOSA-N	311.381	3.914	0	50	DHAA	
COc1ccc(CC[C@H]2CCCN(Cc3[nH]cnc3C)C2)cc1	12198014	KOHAIZVKOFCOSE-QGZVFWFLSA-N	313.445	3.572	0	50	DHAA	
CCCCc1nc2cc(C(=O)NCCCSC)ccc2o1	12315256	LBOYEETZYZFHSN-UHFFFAOYSA-N	306.431	3.653	0	50	DHAA	
CC[C@@H](COC)Nc1nncc(-c2ccc3ccccc3c2)n1	12595105	SIDSDSSDNISJCY-INIZCTEOSA-N	308.385	3.529	0	50	DHAA	
O=C(CN1CCCCCC1)Nc1cc(Cl)cc(Cl)c1	13061890	FJTLCHODFVAQCF-UHFFFAOYSA-N	301.217	3.808	0	50	DHAA	
OC(c1ccccc1)(c1ccccc1)[C@@H]1Cc2ccccc2CN1	25761890	RHDBEHVNWCDLDP-NRFANRHFSA-N	315.416	3.637	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1C	31112999	JXGHSQUAFZCFAN-UHFFFAOYSA-N	300.333	3.735	0	50	DHAA	
CC[C@H](C)N(C(=O)c1ccc(C)[nH]c1=O)C1CCCCCC1	55341404	NZXJKAPUKSIAAI-AWEZNQCLSA-N	304.434	3.647	0	50	DHAA	
Cc1ccncc1C(=O)N(C)Cc1ccccc1OCC(C)C	55393587	KOYVGZBUHKGEON-UHFFFAOYSA-N	312.413	3.697	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1ccc([C@H]2CCCCO2)o1	67856130	UYKXWAAFPUTVGO-MRXNPFEDSA-N	304.390	3.758	0	50	DHAA	
CCN(C(=O)CCc1cn(C)c2ccccc12)c1cccnc1	131995267	WDHZHMDCHDIXAI-UHFFFAOYSA-N	307.397	3.559	0	50	DHAA	
O=C(c1cc2ccccc2o1)N1CCC[C@H](c2nccs2)C1	171721539	QFEYVZGBWLASSN-ZDUSSCGKSA-N	312.394	3.909	0	50	DHAA	
Cc1ccc(NC(=O)NC2CCN(C3CCCC3)CC2)c(C)c1	175054458	IQUSEVFGXPHOKB-UHFFFAOYSA-N	315.461	3.832	0	50	DHAA	
CC1(c2ccccc2)CCN(C(=O)c2cc(C3CC3)on2)CC1	178933215	WJDFFMANSHDLJV-UHFFFAOYSA-N	310.397	3.746	0	50	DHAA	
Fc1ccc(/C=C/CN2CCC(CCn3cccn3)CC2)cc1	215476124	CCVGYVJTNRZZDP-HNQUOIGGSA-N	313.420	3.838	0	50	DHAA	
CCO[C@@H]1C[C@H](N(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)C12CCCC2	240555869	GXYFQBYTQFWRSI-QUSNUVHPSA-N	305.462	3.619	0	50	DHAA	
O=C(CCc1ccccc1C(=O)O)NC1(c2ccccc2)CCC1	262164874	KUBPECCJEWVALN-UHFFFAOYSA-N	323.392	3.513	0	50	DHAA	
Cc1oc(-c2ccsc2)nc1Cn1cnc(C(C)(C)C)n1	331507271	DMENLPLPSJUXGF-UHFFFAOYSA-N	302.403	3.649	0	50	DHAA	
Cc1ccc2c(C)cc(N3CC[C@@H](c4nc(C)no4)C3)nc2c1	333726739	SOAKWLWNBZQKHS-CQSZACIVSA-N	308.385	3.537	0	50	DHAA	
CC(C)(CC(=O)O)CC(=O)N1CC(C)(C)C[C@H]1c1ccccc1	649265600	JIHDTPXSEWCTMB-HNNXBMFYSA-N	317.429	3.877	0	50	DHAA	
C[C@@H](NCCC1CCN(C)CC1)c1cnc(-c2ccccc2)o1	888098179	CHFBLCQLSCVDLR-OAHLLOKOSA-N	313.445	3.724	0	50	DHAA	
C[C@@H](O)CCCN[C@H](c1ccc(Cl)cc1)c1ccccn1	926315272	PKQYJTMXJBBPDS-CXAGYDPISA-N	304.821	3.575	0	50	DHAA	
COCC1(CNC2CCN(c3ccc(C)cc3)CC2)CCCC1	1506395384	HFOHZPPYFAEBJZ-UHFFFAOYSA-N	316.489	3.760	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)CCc1cccc(OC)c1	1529101608	ILOWVMSEHICFBW-UHFFFAOYSA-N	315.417	3.572	0	50	DHAA	
CCc1cc(N2CCN(c3cc(C)ccc3C)CC2)nc(CC)n1	1612165069	LLANAANJTZCODG-UHFFFAOYSA-N	324.472	3.545	0	50	DHAA	
Cc1occc1-c1nnc(SC[C@]23C[C@H]2COC32CCC2)o1	1615553738	YTBYJIZMLANLKN-XHDPSFHLSA-N	318.398	3.689	0	50	DHAA	
CCCN1CCC[C@@]2(CCCN2Cc2ccc(C)c(F)c2)C1=O	2356151486	KOEQRRWWOCFYGD-LJQANCHMSA-N	318.436	3.501	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1	142272	KQSVEWNCWPLKQV-SNVBAGLBSA-N	302.201	3.773	0	50	DHAA	
Cc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1	210352	FGNZDKOOBGRJBR-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
Brc1ccc(NCc2ccc3c(c2)OCO3)cc1	293495	QSFALBHAUYETRS-UHFFFAOYSA-N	306.159	3.790	0	50	DHAA	
CCOC(=O)c1ccc(N2Cc3cc(C)c(C)cc3C2)cc1O	470054	BMRRGVTXPDSLRJ-UHFFFAOYSA-N	311.381	3.706	0	50	DHAA	
Cc1ccccc1NC(=O)CSCc1nc2ccccc2[nH]1	1425934	OMDYKVFZFNQEAN-UHFFFAOYSA-N	311.410	3.743	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1C[C@@H](C)C[C@H](C)C1	2270963	WJCOGFUOFNSBMV-HOTGVXAUSA-N	321.461	3.841	0	50	DHAA	
CCn1c([C@@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21	4033423	USLWYPSZNKIMNK-CYBMUJFWSA-N	323.371	3.716	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(F)cc1	4524881	AVCYXRKRGKMSCJ-PKOBYXMFSA-N	324.399	3.582	0	50	DHAA	
CC(C)(CO)NCc1ccc(-c2ccc(Br)cc2)o1	4841509	CIANFDUAXIGRKS-UHFFFAOYSA-N	324.218	3.570	0	50	DHAA	
Cc1cc(S(=O)(=O)N2CCCC[C@@H]2C)c(C)cc1Cl	6527731	PMDZSIWUFMBBAX-LBPRGKRZSA-N	301.839	3.520	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1	8570997	ZFUIUHLCMZTBIW-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
Cc1cccc(CNC(=O)c2ccc(CN3CCCC3)cc2)c1	10448286	XHTFZJMWNZCYHM-UHFFFAOYSA-N	308.425	3.521	0	50	DHAA	
S=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl	13790718	RDADODNFYNKDIY-UHFFFAOYSA-N	320.801	3.920	0	50	DHAA	
CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ncc(C)s1	16605369	PGPCJYPUERYZBM-GFCCVEGCSA-N	310.806	3.901	0	50	DHAA	
NC(=S)[C@@H](Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1	57523662	QWJHSHKAHTURAG-GFCCVEGCSA-N	315.829	3.829	0	50	DHAA	
Cn1cnnc1Sc1ccc(-c2nccn2C2CCCC2)o1	65376630	SPOBYMFDLPEGCT-UHFFFAOYSA-N	315.402	3.538	0	50	DHAA	
C[C@@H](c1ccon1)N(C)C(=O)c1csc(-c2cccs2)n1	72154683	NJNJCMISTYTUJY-VIFPVBQESA-N	319.411	3.693	0	50	DHAA	
Cc1cc(NC(=O)N[C@@H]2CCCc3ccccc32)n(C(C)C)n1	95507425	DWTYIVVNZCSNMD-MRXNPFEDSA-N	312.417	3.972	0	50	DHAA	
CCN(CCc1ccccc1)C(=O)Nc1c(C)noc1C1CC1	129855591	UCBXUPUZAVLHCY-UHFFFAOYSA-N	313.401	3.957	0	50	DHAA	
COc1cc(C(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)ccc1O	141129629	KTOAGBIQQPGNIR-HNJNHCNJSA-N	304.386	3.772	0	50	DHAA	biogenic
Cc1ccn(-c2ccccc2CN[C@@H](C)c2cccc(O)c2)n1	194931706	DOKGOHMVCCNXLH-HNNXBMFYSA-N	307.397	3.737	0	50	DHAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1	245265719	HHHRWAHLTOYODF-JONQDZQNSA-N	323.440	3.705	0	50	DHAA	
C[C@@H](NC(=O)c1cccc(CN)c1)c1ccc(C(F)(F)F)cc1	252503676	VFNFOLJRBACKLT-LLVKDONJSA-N	322.330	3.655	0	50	DHAA	
O=C1C[C@@H](Cc2ccc3ccnc(O)c3c2)CN1c1ccccc1	253536143	JHFFHMJHNUUBRF-OAHLLOKOSA-N	318.376	3.536	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@@H]1C[C@@]23C[C@H]1C=C2[C@H]1CC[C@H]3C1	257355623	BTBDOMOUMYAIDK-IZOOLLGQSA-N	300.423	3.595	0	50	DHAA	
c1cnc2ccc(CN[C@H]3CCCO[C@@H]3c3ccncc3)cc2c1	275407952	CXEWEPJJHCWWAI-VQTJNVASSA-N	319.408	3.640	0	50	DHAA	
O=C(C1=CCCC1)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2)C1	299756736	INQCSEKLGSJEOU-QGZVFWFLSA-N	321.424	3.893	0	50	DHAA	
CCCSc1ccc(NC(=O)NC[C@@H]2CCCOC2)cc1	299797656	OYQKDDLRILHRGJ-ZDUSSCGKSA-N	308.447	3.737	0	50	DHAA	
COC1(CC(=O)N2C[C@H](c3ccccc3)[C@@H]3CCC[C@H]32)CCC1	376089881	ZCLZWXXAJKNKTD-RCCFBDPRSA-N	313.441	3.740	0	50	DHAA	
CN(C)c1cc(C(=O)N(C)C2(C)CCCC2)nc2ccccc12	410788834	ZPRZSSQBMCFLTD-UHFFFAOYSA-N	311.429	3.706	0	50	DHAA	
O=C(CC1=CCCCC1)N[C@@H](c1ccc(F)cc1)c1ncc[nH]1	628773724	NBPYVLJQGMVHFM-KRWDZBQOSA-N	313.376	3.645	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@H](C)N[C@@H](C)c1ccc(C(F)F)nc1	657891578	STWKWMXPZFDPLC-QWRGUYRKSA-N	322.403	3.651	0	50	DHAA	
CCN(CC)c1ccc(C(=O)N[C@@H](C)Cc2ccccc2)cc1	670421135	FQZYZIIYKTWDMG-INIZCTEOSA-N	310.441	3.894	0	50	DHAA	
CCCCn1nc(-c2ccco2)nc1[C@H]1CCCCCN1C	670438672	BBPQYYTYMLQOGT-CQSZACIVSA-N	302.422	3.885	0	50	DHAA	
COc1ccc(OC)c(-c2nc3cc(C)ccc3cc2CO)c1	952967360	AZFGFCCXJISKOW-UHFFFAOYSA-N	309.365	3.720	0	50	DHAA	
O[C@@H]1C[C@H](NCc2cccc(COc3ccccc3)c2)C12CCC2	1461643845	HAJAJANWBRNNHY-VQTJNVASSA-N	323.436	3.659	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)C(=O)c1cnoc1-c1ccccc1	1506421191	GLBZLOHQJXEBOH-ZDUSSCGKSA-N	307.353	3.570	0	50	DHAA	
CCN1CC[C@@H](n2ccnc2-c2ccc3cccc(F)c3n2)C1	1857709342	RVWMXYPZPLTUEC-CQSZACIVSA-N	310.376	3.504	0	50	DHAA	
O=C(N[C@H]1CCC12CCCCC2)c1c[nH]nc1-c1ccccc1	1875262114	GYDGBLSZYGIOQW-INIZCTEOSA-N	309.413	3.919	0	50	DHAA	
COc1ccc(NC(=O)COc2c(C)cc(C)cc2Cl)cc1	373700	IVURZYOAEFKQMX-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
O=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccccc1O	4573433	HVLMRFAXXOZLDY-PXNMLYILSA-N	323.392	3.905	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)Nc1ccccc1C(=O)O	4776737	IFBJKVGYPLBPIL-UHFFFAOYSA-N	304.733	3.991	0	50	DHAA	
CC(C)c1ccccc1NC(=O)COc1ccc2c(c1)OCO2	6128770	FCNIOMIIWWGJGV-UHFFFAOYSA-N	313.353	3.556	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCCC[C@H]3C)ccc12	6399652	STBKRLOSSQXLPG-GFCCVEGCSA-N	316.426	3.673	0	50	DHAA	
Cc1nc[nH]c1CN1CCC[C@@H](CCc2c(F)cccc2F)C1	12300295	NUIUWKDOANKWRK-AWEZNQCLSA-N	319.399	3.841	0	50	DHAA	
CC(C)Oc1cccc(NS(=O)(=O)Cc2ccccc2F)c1	12382811	BLDMRQYHSBIHBR-UHFFFAOYSA-N	323.389	3.555	0	50	DHAA	
O=C(c1cccc(F)c1)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12704265	BWVBSTCCRZZMKX-QGZVFWFLSA-N	316.351	3.682	0	50	DHAA	
Cc1cc(C(=O)O)c2cc(-c3ccc(CN(C)C)cc3)ccc2n1	32592793	XGPNUGLDAWCVNR-UHFFFAOYSA-N	320.392	3.970	0	50	DHAA	
Brc1cncc(-c2nnc(-c3ccccc3)o2)c1	38537622	MSUCGCFKPCQJKU-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	in-vitro
Cc1nc([C@@H](C)N(C)Cc2cccc3c2OCO3)c(C)s1	65376029	RQZXMSWCXFLGQL-SNVBAGLBSA-N	304.415	3.682	0	50	DHAA	
CC(C)=CC(=O)NCc1cccnc1Oc1ccc(F)c(F)c1	67855392	MZWRNZSPNMLSMV-UHFFFAOYSA-N	318.323	3.735	0	50	DHAA	
COCc1nn2c(-c3ccco3)ccnc2c1-c1ccc(F)cc1	71375844	DZYALPIZCAWMMZ-UHFFFAOYSA-N	323.327	3.942	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2cnn3ccccc23)C1	77378680	CQHHRNWUJWDFBR-MRXNPFEDSA-N	319.408	3.663	0	50	DHAA	
COc1cccc2c1OC[C@@H](Cc1cc(C(F)(F)F)ccn1)C2	95387413	OSIYNGUABHXFRZ-LLVKDONJSA-N	323.314	3.903	0	50	DHAA	
CC(=O)Oc1ccc2c(c1)CC=C1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12	140509793	DBXQAPGFWYIOGN-HQRMLTQVSA-N	310.393	3.957	0	50	DHAA	
Cc1ccc(CN[C@H](C[S@](C)=O)c2ccccc2)c(C)c1	154709801	YNZWBHUBAITRLX-WIYYLYMNSA-N	301.455	3.513	0	50	DHAA	
CCOc1ccc(C2=NN(C(C)=O)[C@H](c3cccs3)C2)cc1	170614112	OTCKSSZHRXJWFX-INIZCTEOSA-N	314.410	3.844	0	50	DHAA	
Cc1[nH]c2c(CN3CCC(c4nccn4C)CC3)cccc2c1C	216062843	OKDJSYJIYSZTIL-UHFFFAOYSA-N	322.456	3.898	0	50	DHAA	
CCOc1ccc(CN2CC[C@H](N3CCCCC3)C2)cc1Cl	216287891	WJHWMPIEJMYESD-INIZCTEOSA-N	322.880	3.799	0	50	DHAA	
Cc1cc(C)nc(CN(C)C(=O)C[C@H]2CCc3ccccc32)c1	216420798	KHXPVWOTUVQMTD-QGZVFWFLSA-N	308.425	3.777	0	50	DHAA	
Cc1ccccc1CN[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1	255187751	GNOJHPCDMYQAHO-QAQDUYKDSA-N	318.461	3.921	0	50	DHAA	
CCS[C@H](C)c1noc([C@@H]2CCC(=O)c3ccccc32)n1	290220238	ZMCPDGYWHCTQME-ZWNOBZJWSA-N	302.399	3.992	0	50	DHAA	
C[C@@H](NC[C@@H](c1ccco1)N1CCCC1)c1ccncc1Cl	421805258	WJJHOLNCIQZDAD-CJNGLKHVSA-N	319.836	3.816	0	50	DHAA	
Cc1cc2oc(-c3ccc(Cl)s3)c(CC(=O)O)c2c(O)n1	604418515	ISUCGSSINBFKRF-UHFFFAOYSA-N	323.757	3.851	0	50	DHAA	
CCCN(CC1CCCCC1)C(=O)c1cc(C(=O)O)oc1C	659119319	FLQFEIBBFYDVOW-UHFFFAOYSA-N	307.390	3.719	0	50	DHAA	
Cc1ccnn1CCN1CCC[C@H](c2ccc(Cl)cc2)C1	1506401455	DVWLIJVOIWFTDX-INIZCTEOSA-N	303.837	3.725	0	50	DHAA	
CSc1cccc(CN(C(=O)c2ccc(O)cn2)C(C)C)c1	1506418203	FOALOOUCZOPVMB-UHFFFAOYSA-N	316.426	3.560	0	50	DHAA	
C=CC(=O)NC(C)(C)c1nc(-c2ccccc2F)c(C)s1	1775999589	PMLQKIGTKHKRBB-UHFFFAOYSA-N	304.390	3.795	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(C(F)(F)F)cc1	105695	JSWRRYIEQANXGU-UHFFFAOYSA-N	323.270	3.729	0	50	DHAA	
COc1ccccc1CC(=O)N1CCC(Cc2ccccc2)CC1	121861	MLZPLRFEMDRXFR-UHFFFAOYSA-N	323.436	3.719	0	50	DHAA	
O=c1c2ccccc2ncn1CCSc1ccc(Cl)cc1	235723	PYFAYRLHWCFINR-UHFFFAOYSA-N	316.813	3.842	0	50	DHAA	
Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1	451655	JVRLOAWUVZYRQX-UHFFFAOYSA-N	311.370	3.553	0	50	DHAA	
Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(O)c12	519624	KUNCCHQYTSAMGX-UHFFFAOYSA-N	310.305	3.511	0	50	DHAA	biogenic
CCC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(C)cc1	572733	KHEHSODCLBXGLU-OAHLLOKOSA-N	321.424	3.980	0	50	DHAA	
Cc1ccc(-n2cc(C(=O)c3ccc(F)cc3)nn2)cc1Cl	1392894	UYQVVTZPGDDAKK-UHFFFAOYSA-N	315.735	3.599	0	50	DHAA	
Cc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F	2837360	XRQKQXBMHWZQKT-UHFFFAOYSA-N	301.214	3.943	0	50	DHAA	
CCc1ncc([C@](O)(c2ccccc2)c2ccc(C)cc2)n1C	4018998	AOHUBYPOVXLHCZ-FQEVSTJZSA-N	306.409	3.575	0	50	DHAA	
Cc1cc(C)n(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)n1	5043748	NLDGOKNSVVLYMQ-LJQANCHMSA-N	322.408	3.607	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)CCSC)C2)c1	12438321	JNRQOPRAOCPADM-INIZCTEOSA-N	321.486	3.620	0	50	DHAA	
CN(CC1CCN(CCc2ccc(F)cc2)CC1)C1CCC1	12716567	AALORYSEVYPOEX-UHFFFAOYSA-N	304.453	3.565	0	50	DHAA	
C[C@@H](NCc1ccccc1C(F)(F)F)[C@H](O)c1ccccc1	20312716	HTMPOPZDCKLWDK-WBMJQRKESA-N	309.331	3.917	0	50	DHAA	
Cc1cc(NCCCn2ccnc2)nc2cc(Cl)ccc12	23633991	FOHACEQXUHKHNH-UHFFFAOYSA-N	300.793	3.895	0	50	DHAA	
Clc1cccc(N2CCN(C3Cc4ccccc4C3)CC2)c1	55292588	XGFXKEDCIWKUGW-UHFFFAOYSA-N	312.844	3.629	0	50	DHAA	
CCN(C/C=C/c1ccccc1)C(=O)Cc1ccccc1OC	55343676	WKSMCHYOQQYCIF-FMIVXFBMSA-N	309.409	3.800	0	50	DHAA	
COC(C)(C)Cn1ccnc1-c1ccc(Oc2ncccn2)cc1	67446879	AWZSGHITKZCABS-UHFFFAOYSA-N	324.384	3.557	0	50	DHAA	
CCC[C@@H]1CN(Cc2cc(C3CCCCC3)no2)C[C@H]1C(=O)O	92106893	WGFAZVPKFVRHLA-GDBMZVCRSA-N	320.433	3.655	0	50	DHAA	
COC(=O)c1cccc(-c2ccc(OC)c(Br)c2)c1	97757271	HUCSVMCLFDYSCI-UHFFFAOYSA-N	321.170	3.911	0	50	DHAA	
c1ccc(OCc2ccc(-c3noc([C@H]4CCOC4)n3)cc2)cc1	113719573	ZFIZMIGXTDBMTF-INIZCTEOSA-N	322.364	3.820	0	50	DHAA	
CO[C@@H](C)CNC(=O)c1cc(N[C@H](C)C(C)C)ccc1Cl	170604403	LUZOTOWJNAHXRT-NWDGAFQWSA-N	312.841	3.561	0	50	DHAA	
Fc1cc2ncc(N3CCS[C@@H]4CCCC[C@@H]43)nc2cc1F	170656938	MRAPTVLXZKHGSD-LSDHHAIUSA-N	321.396	3.772	0	50	DHAA	
CC(C)c1ccc(CCCNC(=O)C[C@H]2CCCOC2)cc1	193287682	NFRMFXABMPKIFP-QGZVFWFLSA-N	303.446	3.676	0	50	DHAA	
Cc1csc(CNc2ccc(Cl)c(C[S@](C)=O)c2)n1	195559133	GHTDCWDRLYRBBZ-IBGZPJMESA-N	314.863	3.596	0	50	DHAA	
CCOc1ccc(CN2CCCC[C@H]2c2cc(C)on2)cn1	216242526	XWRHATSDLNCLKS-INIZCTEOSA-N	301.390	3.504	0	50	DHAA	
CSCc1ccc(C(=O)NCCCc2nc(C)c(C)s2)o1	219561354	HRMDJRUPISHZNA-UHFFFAOYSA-N	324.471	3.579	0	50	DHAA	
CC[C@H](NC(=O)CSc1nc(C)cs1)c1cc(C)ccn1	223231601	IGYQHUTWCBAUIY-LBPRGKRZSA-N	321.471	3.515	0	50	DHAA	
CC(C)c1ccsc1C(=O)N1CCC[C@@H](CCC(=O)O)C1	236811283	MWHASOLQQYZEJA-LBPRGKRZSA-N	309.431	3.589	0	50	DHAA	
C[C@H](c1cccc(Cl)c1)N(C)C(=O)c1cn2c(n1)CCCC2	241262079	LBEXKXVWBKMEOC-GFCCVEGCSA-N	317.820	3.706	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)C2CCC(F)(F)CC2)c1	263290896	MEBRIFMAFQATFJ-JTQLQIEISA-N	311.328	3.639	0	50	DHAA	
Cn1cc(CNc2ncnc3sccc23)c(-c2ccccc2)n1	302119685	XNNQJHQAHVWLOE-UHFFFAOYSA-N	321.409	3.704	0	50	DHAA	
Fc1ccc(-n2cc(CN3CCOCc4ccccc43)cn2)cc1	356378451	SEADQHHXCQCAGG-UHFFFAOYSA-N	323.371	3.548	0	50	DHAA	
COc1nc2ccc(NC(=O)c3ccncc3Cl)cc2s1	390833547	JFYSRLMSTPNQNO-UHFFFAOYSA-N	319.773	3.606	0	50	DHAA	
CCO[C@H](CC)CNC(=O)c1ccc(-c2ccncc2C)cc1	426627877	YARCGALXVBJZAH-QGZVFWFLSA-N	312.413	3.602	0	50	DHAA	
CCc1nc(C)c(CN[C@@H](C)c2cccc(-n3cccn3)c2)o1	428321867	REVUNOOMPOYRHY-ZDUSSCGKSA-N	310.401	3.582	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(-c2ccncc2N)cc1)C1=CCCCC1	534634822	ZDKYDCVRXFRKTR-CQSZACIVSA-N	321.424	3.950	0	50	DHAA	
CCn1nc(C)c([C@H](C)NC(=O)CCCc2cccs2)c1C	823593391	MBVGLESMXNCJCL-LBPRGKRZSA-N	319.474	3.781	0	50	DHAA	
Cc1ccc(N(C(=O)c2cc(O)nc(C3CC3)n2)C2CCC2)cc1	923642670	XRQOXYIZVWLDIZ-UHFFFAOYSA-N	323.396	3.567	0	50	DHAA	
CC(C)(C)[C@@H]1CCCN(C(=O)c2cnc(O)c(Cl)c2)CC1	1506409554	YRGAHFGJFLAPFY-GFCCVEGCSA-N	310.825	3.729	0	50	DHAA	
CC[C@H](N[C@@H]1CCCO[C@H]1c1nccn1CC)c1ccccc1	1615001986	RMAQRBLACSXYDO-RCCFBDPRSA-N	313.445	3.864	0	50	DHAA	
CCOC(=O)/C=C(/c1ccc(Br)cc1)C(F)(F)F	1772572610	GVBGGDBGUKPIEX-YFHOEESVSA-N	323.108	3.958	0	50	DHAA	
C[C@H](NC(=O)N1CCCc2ccccc21)c1ccc(C(=O)O)cc1	2325794533	GDHYNAJEZFBSLC-ZDUSSCGKSA-N	324.380	3.608	0	50	DHAA	
O=C(CCc1cncs1)Nc1ccc(-c2ccns2)cc1	2325854674	PJULGCGWRXKDFH-UHFFFAOYSA-N	315.423	3.838	0	50	DHAA	
O=C(O)c1c(N2CCC3(CC3)C2)noc1-c1ccc(Cl)cc1	2356135186	SMNQEIIFRMCJLQ-UHFFFAOYSA-N	318.760	3.684	0	50	DHAA	
Cc1ccc(Oc2nc3ccccc3n3c(C)nnc23)c(C)c1	88994	IGRAIQBEFRSWCK-UHFFFAOYSA-N	304.353	3.995	0	50	DHAA	
Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3	142903	UPVCFBVIGJYKCY-UHFFFAOYSA-N	306.394	3.827	0	50	DHAA	
O[C@H](COc1ccccc1)CSc1nc2ccccc2s1	272172	STQYCDGGZODVKC-GFCCVEGCSA-N	317.435	3.828	0	50	DHAA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)OC)c2C(N)=O)C1	434046	JKWTYUNQWDXQCX-VIFPVBQESA-N	324.446	3.566	0	50	DHAA	
CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(C)cc1	470000	NGLUUUJFUFDHHM-UHFFFAOYSA-N	314.410	3.684	0	50	DHAA	
COc1ccc(C(=O)NCCSCc2ccccc2C)cc1	2815682	AUQMQHAXXIDVPA-UHFFFAOYSA-N	315.438	3.667	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccccc1Cl	4163643	ZBJLIFQVJOGSEQ-UHFFFAOYSA-N	312.756	3.951	0	50	DHAA	
Cc1ccc(NC(=O)OC[C@H]2CCCN3CCCC[C@@H]23)cc1	5730516	YCRSHLANMADACD-WBVHZDCISA-N	302.418	3.808	0	50	DHAA	
Cc1cc(C)c(C(=O)Nc2nnc(-c3ccncc3)s2)c(C)c1	6727073	XWGDBPFQVRONHG-UHFFFAOYSA-N	324.409	3.778	0	50	DHAA	
COc1ccc(-c2noc(CN3[C@@H](C)CCC[C@H]3C)n2)cc1	12053980	QAWNFJFXYVGJPE-BETUJISGSA-N	301.390	3.508	0	50	DHAA	
CC(C)CN(C)C[C@H]1CCCN(CCc2ccc(F)cc2)C1	12314113	SRJAZASKSMMDBZ-GOSISDBHSA-N	306.469	3.668	0	50	DHAA	
Cc1scc(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)c1C	13328874	DFQGEQHEXSADCY-SNVBAGLBSA-N	303.383	3.585	0	50	DHAA	
Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)C3CC3)C2)cc1	67447148	AIPZTTWUCMTUJE-INIZCTEOSA-N	309.413	3.501	0	50	DHAA	
CC[C@@H](NC(=O)CCCc1ccc(Cl)cc1)c1ccnn1C	77420239	FCHMHKKEHGQYCA-OAHLLOKOSA-N	319.836	3.664	0	50	DHAA	
C[C@@H]1CCCN1C(=O)c1ccc2nc(-c3ccc(F)cc3)cn2c1	95359917	WFPXXOUVGQVGDZ-CYBMUJFWSA-N	323.371	3.765	0	50	DHAA	
CN(CCCOc1ccccc1Cl)c1nnc(C2CC2)o1	95378721	UUIHOYLPKJWQBL-UHFFFAOYSA-N	307.781	3.506	0	50	DHAA	
CCCCNC[C@H]1COc2c(cccc2-c2ccccc2)C1=O	96026755	WEIOTOMWCNMXFY-INIZCTEOSA-N	309.409	3.935	0	50	DHAA	
Cc1onc(-c2ccc(Br)cc2Cl)c1C(=O)O	127431108	GNBNFHFAPAGHSH-UHFFFAOYSA-N	316.538	3.764	0	50	DHAA	
COc1ccc(O)c(NC(=O)c2c(C)noc2-c2ccccc2)c1	128124246	NRRYXHSIFQVZOV-UHFFFAOYSA-N	324.336	3.617	0	50	DHAA	
CC[C@@H](NCc1nnc2n1CCCC2)c1cccc(Cl)c1F	162275772	XEXCYDJIGPKFST-CYBMUJFWSA-N	322.815	3.648	0	50	DHAA	
C[C@H]1CCC[C@@H](OCc2cccc(NC(=O)CCC(=O)O)c2)C1	179077532	LJJRRXQNTKJCRL-XJKSGUPXSA-N	319.401	3.585	0	50	DHAA	
COc1cccc(C2CCN(Cc3ccc4cn[nH]c4c3)CC2)c1	179800357	VSAVFWLBIOTLJY-UHFFFAOYSA-N	321.424	3.951	0	50	DHAA	
O=C(Nc1csc(-c2ccncc2)n1)c1ccc(F)cc1F	185448000	VNODLXIWHPIKFI-UHFFFAOYSA-N	317.320	3.736	0	50	DHAA	
CCn1nccc1C(=O)NCC1(c2ccccc2)CCCCC1	215910535	WGVPDZCMKDLXOC-UHFFFAOYSA-N	311.429	3.535	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(C(=O)CC/C=C/c2ccccc2)C1	237999737	VOLWSVOTWDOXSK-MDGVGCGJSA-N	315.413	3.583	0	50	DHAA	
CCC(C)(C)[C@@H]1CCCN1C(=O)c1nc2cccnc2s1	241657648	PYCGRCZEUFHBDK-LBPRGKRZSA-N	303.431	3.732	0	50	DHAA	
Cc1scc(C(=O)Nc2ccc(C[C@H](C)C(=O)O)cc2)c1C	263551659	WQTKBQJEGXIVPZ-JTQLQIEISA-N	317.410	3.880	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@H]2CCc2ccccc2)cc(O)n1	347618101	WJKBOYMRVALNBK-SFHVURJKSA-N	324.424	3.723	0	50	DHAA	
COc1ccc2c(c1)CCN2C(=O)c1cc(F)ccc1Cl	433239379	GAPXQWNCYBZXEO-UHFFFAOYSA-N	305.736	3.691	0	50	DHAA	
O=C([C@@H]1CCC[C@@H]1c1ccccc1)N1CCC(c2ncco2)CC1	862107697	OGWLLZGSIMVYFT-QZTJIDSGSA-N	324.424	3.965	0	50	DHAA	
Cc1oc2ccccc2c1[C@@H](C)NCCc1nnc2ccccn12	924574191	GXPVNJVREBFNSI-CYBMUJFWSA-N	320.396	3.677	0	50	DHAA	
Cc1cc(-c2ccc(F)c(C)c2O)nc(N2CCCCC2)n1	1772709922	KRGVMUAPFXUYAT-UHFFFAOYSA-N	301.365	3.595	0	50	DHAA	
COc1ccc2cc(-c3nccn3CCC(C)(C)O)ccc2c1	1857670696	XLIPBKCUOACIKD-UHFFFAOYSA-N	310.397	3.873	0	50	DHAA	
C[C@@H](c1ccc(-c2nc(C(F)(F)F)n(C)n2)cc1)N1CCCC1	2100537258	KRPHQLZGUWPNHH-NSHDSACASA-N	324.350	3.658	0	50	DHAA	
Cc1nccn1CCC(=O)Nc1ccc(Cl)c2ccoc12	2325857020	MGUHKLMLEODHQS-UHFFFAOYSA-N	303.749	3.620	0	50	DHAA	
c1ccc2c(c1)CCC[C@H]2NCCn1cc(-c2ccoc2)cn1	2325857392	ZXRKEWXXWXHGJL-LJQANCHMSA-N	307.397	3.810	0	50	DHAA	
O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(F)cc1	102455	SAEORURQKKGSBQ-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
COc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1	168970	RINQBCYVFAICBD-UHFFFAOYSA-N	309.409	3.937	0	50	DHAA	biogenic
CCc1ccccc1NC(=O)c1cc2cc(OC)ccc2oc1=O	197380	SXZAOZPCSWTVPI-UHFFFAOYSA-N	323.348	3.616	0	50	DHAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3ccccc3c2)C1	238910	XYQBXOHRHLJLIU-FQEVSTJZSA-N	324.468	3.920	0	50	DHAA	
O=C(Nc1ccccc1Cl)N1CCN(c2ccccc2)CC1	275079	NQSLWKOURQXKQL-UHFFFAOYSA-N	315.804	3.694	0	50	DHAA	
COc1ccc(OC)c(NC(=S)Nc2ccc(F)c(F)c2)c1	610419	NBANXZAQKSFPNG-UHFFFAOYSA-N	324.352	3.791	0	50	DHAA	
CCOC(=O)N[C@H](c1ccccc1F)[C@H]1CCCCCC1=O	1394470	YKUFZUFGJRFXKK-XJKSGUPXSA-N	307.365	3.762	0	50	DHAA	
Cc1nn2c(N3CCCC3)c3c(nc2c1-c1ccccc1)CCC3	2213051	JIUMUMCLFDRGAN-UHFFFAOYSA-N	318.424	3.794	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2)on1	2792762	FITDMPCRAXRXQF-UHFFFAOYSA-N	300.264	3.872	0	50	DHAA	
CCCC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl	4774813	ILJHDYDMGPFARG-NSHDSACASA-N	309.624	3.711	0	50	DHAA	
CCOC(=O)Nc1sc2c(c1C(=O)OC)CCCCCC2	4903556	GLGUOZATXBTBRP-UHFFFAOYSA-N	311.403	3.762	0	50	DHAA	
Cc1cc(Br)ccc1OCCN1CCC[C@H](C)C1	4913051	GYKIXVDLOYSEGU-LBPRGKRZSA-N	312.251	3.868	0	50	DHAA	
Cc1ccc2nc(SCC(=O)N(C)c3ccccc3)[nH]c2c1	6292221	UDGLQGMYPWECAC-UHFFFAOYSA-N	311.410	3.626	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1ccc(CN2CCCCC2)cc1	10336162	DITFMAFHZVXYEH-UHFFFAOYSA-N	322.452	3.945	0	50	DHAA	
Cc1ccc(-c2n[nH]cc2CNCC[C@@H]2CCCCO2)cc1C	11818882	LTBNPQGZKXSUOZ-SFHVURJKSA-N	313.445	3.742	0	50	DHAA	
O=C(c1csc2nc(-c3ccccc3)cn12)N1CCCCC1	11903911	SSGAUCFVZMEUPM-UHFFFAOYSA-N	311.410	3.689	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)c2ccccc2C)c1	12138325	IVRCLJHDZVTVEZ-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
CSCCCN[C@H]1CCCN(c2nc3ccccc3s2)C1	12745085	YPYSDXHLMYEKJO-ZDUSSCGKSA-N	321.515	3.608	0	50	DHAA	
CCOc1ccccc1CN(CC)Cc1ccc(OC)c(O)c1	55269540	YGWJFYMJYXJVGD-UHFFFAOYSA-N	315.413	3.822	0	50	DHAA	
CC[C@H](NC1CCN(C(C)=O)CC1)C12CC3CC(CC(C3)C1)C2	65528304	BERYOWOKMRUKCR-DRZUXFPHSA-N	318.505	3.582	0	50	DHAA	
CSCCC(=O)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1	72420202	QSXFVLCTXVEGQC-AWEZNQCLSA-N	321.421	3.509	0	50	DHAA	
CCc1nc(C)c(CNC(=O)c2ccc3oc(C)cc3c2)s1	91964770	CRWRQZLAMHJZFD-UHFFFAOYSA-N	314.410	3.999	0	50	DHAA	
CCc1cc(N2CCC[C@@H](C(=O)c3sccc3C)C2)ncn1	95390176	YKTTWBDPEANKNQ-CYBMUJFWSA-N	315.442	3.508	0	50	DHAA	
CCC(=O)NCc1ccccc1-c1cnn(Cc2ccccc2)c1	96133329	LKBAFVAXRZEXQD-UHFFFAOYSA-N	319.408	3.625	0	50	DHAA	
CC(C)(C)Nc1ccccc1NCc1cc(=O)n2ccccc2n1	170089770	YOSQHNMIRCMQJI-UHFFFAOYSA-N	322.412	3.517	0	50	DHAA	
CN(Cc1cc(Cl)cc2cccnc12)C[C@@H]1CCCOC1	171638825	HDQLJNFIKLLPKP-ZDUSSCGKSA-N	304.821	3.747	0	50	DHAA	
O=C(COc1ccccc1Cl)N1CC[C@H]1c1ccc(F)cc1	223069226	VHXBWPPQMJULSF-HNNXBMFYSA-N	319.763	3.832	0	50	DHAA	
C[C@H](NC(=O)[C@H](C)N1CC[C@@H](c2ccccc2)C1)c1ccccc1	229720452	DFRMMUMHXXUGPK-ABSDTBQOSA-N	322.452	3.742	0	50	DHAA	
O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)C1CCOCC1	252509240	YHRZOFAUSMLNLG-UHFFFAOYSA-N	321.380	3.595	0	50	DHAA	
C[C@@H](Sc1ncco1)C(=O)N1CCC[C@@H]1c1cccs1	253430041	VKNDJLMGGWNOEK-GHMZBOCLSA-N	308.428	3.580	0	50	DHAA	
CC[C@H](C(=O)O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1	263577669	RRWIKIRPVGHITF-CQSZACIVSA-N	315.335	3.748	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)NC[C@@H]1CCC(F)(F)C1	280449927	CRAGIEBQELAEID-LLVKDONJSA-N	321.289	3.800	0	50	DHAA	
CC[C@H]1Cc2ccccc2CN1c1nnc(-c2ccon2)s1	286868131	NFTDNARRVYUPBD-ZDUSSCGKSA-N	312.398	3.534	0	50	DHAA	
Cc1ncccc1CN1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1	352358489	VIJIWZDYYIKPBB-ZDUSSCGKSA-N	324.350	3.512	0	50	DHAA	
O=C(NCc1ccc(C2CCC2)cc1)c1ncoc1C(F)(F)F	613977672	JKKGXEUHZYDWCU-UHFFFAOYSA-N	324.302	3.891	0	50	DHAA	
c1cc(CNc2ccc(-c3cn4c(n3)CCCC4)cc2)sn1	638230900	GPHVZWYHJSBIHJ-UHFFFAOYSA-N	310.426	3.955	0	50	DHAA	
O=C(O)c1cccc(-c2nc(-c3ccc(Cl)nn3)cs2)c1	821198966	RHZSIWRJECZAFT-UHFFFAOYSA-N	317.757	3.619	0	50	DHAA	
Cc1ccc2c(C)cc(NC[C@@H]3CC(=O)N(C4CC4)C3)nc2c1C	828247863	CWKKBMZHQWIHOC-HNNXBMFYSA-N	323.440	3.583	0	50	DHAA	
CCn1c(SCc2cc(C)ns2)nnc1-c1ccco1	952994610	RKPTUANUXQJNHG-UHFFFAOYSA-N	306.416	3.615	0	50	DHAA	
Fc1ccccc1CN1CCC[C@H](NCc2ccc(Cl)o2)C1	1506403359	ODWAYGSYRXOVRN-AWEZNQCLSA-N	322.811	3.826	0	50	DHAA	
Cn1ccc2cc(-c3nccn3CC3(CO)CCCC3)ccc21	1857732509	UJBMZQDUKKXWEM-UHFFFAOYSA-N	309.413	3.595	0	50	DHAA	
CNCc1cccc(-c2ccc(SC3CCOCC3)nc2)c1	1875319752	PZONVPDRLAICMS-UHFFFAOYSA-N	314.454	3.739	0	50	DHAA	
C[C@H](NCc1n[nH]c2c1CCCC2)c1cccc2ncccc12	2325796568	YUSKIPVEUQYWAQ-ZDUSSCGKSA-N	306.413	3.688	0	50	DHAA	
Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1	102733	FSMZEHQTYAMEMO-UHFFFAOYSA-N	311.410	3.503	0	50	DHAA	
Cc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1	386269	IBCRIDOPYUHQKM-UHFFFAOYSA-N	304.305	3.818	0	50	DHAA	
CSc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1	471067	VVBBSHUQAYHOIO-UHFFFAOYSA-N	319.860	3.924	0	50	DHAA	
Brc1ccccc1CNc1ccc2c[nH]nc2c1	757554	PZKQPPYZBLGHEV-UHFFFAOYSA-N	302.175	3.938	0	50	DHAA	
CCCCN(Cc1ccccc1)C1CCN(C(=O)OCC)CC1	2499336	CWYYVYHZQIXEOE-UHFFFAOYSA-N	318.461	3.910	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C)c1C	2736652	UTYJQRBGJRUJTN-UHFFFAOYSA-N	307.346	3.543	0	50	DHAA	
CC[C@@H](NC(=O)Cc1ccc(OC)c(OC)c1)c1ccccc1	2761449	HLFMMEPBDIVEFO-MRXNPFEDSA-N	313.397	3.514	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1cc(Cl)ccc1C(=O)O	4915550	XAXJABVDJAQYPB-UHFFFAOYSA-N	317.772	4.000	0	50	DHAA	
O=C(CSc1nc2cc(Cl)ccc2o1)Nc1ccccn1	5028098	GEWASYVHWMMOCX-UHFFFAOYSA-N	319.773	3.607	0	50	DHAA	
CCCCn1c(C)c(C)c2c1ncn1nc(-c3ccncc3)nc21	6719673	IDEPIDLCBUTLDN-UHFFFAOYSA-N	320.400	3.558	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC1	6823076	INOPPHXJVGPCCL-UHFFFAOYSA-N	302.201	3.773	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](CCc3ccccc3F)C2)no1	15065443	PSEYPOYJNFXNKN-AWEZNQCLSA-N	316.376	3.607	0	50	DHAA	
CCc1cccc2c(C(=O)C(=O)Nc3ccccc3OC)c[nH]c12	16489584	WBFINHWDJMWKPF-UHFFFAOYSA-N	322.364	3.560	0	50	DHAA	
CCCNC(=O)c1ccccc1-c1cccc(-c2cc[nH]n2)c1	19595355	HBXUUSUMQFXGSY-UHFFFAOYSA-N	305.381	3.884	0	50	DHAA	
Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C)c1	20276478	NGTZBWMBZWIJHY-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
Cc1cc(C)cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1	20345357	QJHBXJJMTYLLBO-UHFFFAOYSA-N	323.440	3.653	0	50	DHAA	
c1cc(-c2cnccn2)cc(-c2ccn(C[C@@H]3CCCCO3)n2)c1	23368734	CAFFAVMUKRGZCH-KRWDZBQOSA-N	320.396	3.576	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1coc2c1C(=O)CCC2)C1CCCC1	55132540	BNMQSLFKIMSPCK-GFCCVEGCSA-N	303.402	3.982	0	50	DHAA	
CCc1ocnc1C(=O)N(C)Cc1ccccc1OCC(C)C	55369992	SCUJPAMHRVAMCQ-UHFFFAOYSA-N	316.401	3.544	0	50	DHAA	
FC(F)Oc1cccc(CNC2CCC3(CCNCC3)CC2)c1	67805441	XHPXFQCXOZDLSB-UHFFFAOYSA-N	324.415	3.690	0	50	DHAA	
Clc1ccc(-c2ccnc3nc(-c4ccncc4)nn23)cc1	71385048	AQJBIJPDOACTHJ-UHFFFAOYSA-N	307.744	3.507	0	50	DHAA	
CN(C)CC[C@@H]1CCCCN1Cc1cncn1C1CCCCC1	72127482	GVPNXSOARAWYFA-KRWDZBQOSA-N	318.509	3.695	0	50	DHAA	
Cc1nc(-c2nccn2CC2(COc3ccccc3)CC2)co1	77456808	WPXYCEVHCUPJMV-UHFFFAOYSA-N	309.369	3.706	0	50	DHAA	
CCCc1nc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cs1	96141123	HXSFTQZDZFJEIS-UHFFFAOYSA-N	311.370	3.689	0	50	DHAA	
COc1ccc(N2C(=O)[C@@H]3CC(C)=C(C)C[C@H]3C2=O)cc1Cl	102465676	HMLSCJHCBZUVBP-CHWSQXEVSA-N	319.788	3.584	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@H](C#N)C[C@H]1Cc1ccccc1	114170378	GLLPIUZWFYKEPY-JKSUJKDBSA-N	300.402	3.768	0	50	DHAA	
CCc1cnccc1C(=O)Nc1ccc(N(C)C(C)C)c(F)c1	136540781	GKUGCCOCBAPEGX-UHFFFAOYSA-N	315.392	3.880	0	50	DHAA	
Cc1noc2ncnc(N(C)Cc3ccccc3C(F)(F)F)c12	195507595	HQPXFFLABABJLR-UHFFFAOYSA-N	322.290	3.581	0	50	DHAA	
C[C@@H](Cn1cccn1)NC(=O)c1ccc(-c2cccc(F)c2)cc1	219078030	JXSHWQRXIOUSQT-AWEZNQCLSA-N	323.371	3.508	0	50	DHAA	
O=C(c1cnc2ccccc2c1)N1CCC[C@@H]1c1nccs1	221200527	HTAZSKQIEPQRFT-OAHLLOKOSA-N	309.394	3.669	0	50	DHAA	
Cc1ccc([C@@H]2CC(C3CCCCC3)=NN2S(C)(=O)=O)cc1	225781100	GMMMKXIYWCWSND-KRWDZBQOSA-N	320.458	3.638	0	50	DHAA	
CC[C@H](O)c1ccc(OCc2cc(F)c(OC)c(F)c2)cc1	241961264	UQSQBKZFQZJPTO-INIZCTEOSA-N	308.324	3.996	0	50	DHAA	
Cc1ccc(C[C@@H]2CCCN2Cc2ccc(C(=O)O)cc2)cc1	263572024	KHLAQYRWFHXUBY-IBGZPJMESA-N	309.409	3.900	0	50	DHAA	
O=C(Nc1nc(-c2ccccc2)co1)c1cc(F)cc(F)c1	339168845	HZOFUIFWXIFHAL-UHFFFAOYSA-N	300.264	3.872	0	50	DHAA	
COc1c(C)cc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1C	426506558	GIXYNKCAZCBUPG-UHFFFAOYSA-N	312.413	3.933	0	50	DHAA	
Cc1ccc(-c2ccc(CCC(=O)NCc3cc(C)no3)o2)cc1	426527982	PNQOLEYYAHIGPE-UHFFFAOYSA-N	324.380	3.800	0	50	DHAA	
Cc1nc2c([nH]1)CN(C(=O)NCCC1CCCCCCC1)CC2	426740537	NMXVTJYWOGJFAG-UHFFFAOYSA-N	318.465	3.536	0	50	DHAA	
COc1ccccc1[C@@H]1CC[C@H](C)CN1Cc1ccnc(N)c1	664426649	WUXPFDWTRDDHOS-YOEHRIQHSA-N	311.429	3.646	0	50	DHAA	
Cc1cc(C(=O)N(C)C[C@]2(c3ccccc3)CC2(C)C)c(O)cn1	1506427274	LQNHQEREWTXEAM-FQEVSTJZSA-N	324.424	3.536	0	50	DHAA	
CC[C@@H](N[C@@H]1CCCO[C@H]1c1nccn1CC)c1ccccc1	1875271255	RMAQRBLACSXYDO-KZNAEPCWSA-N	313.445	3.864	0	50	DHAA	
Clc1cnccc1SC[C@@]1(c2ccccc2)COCCO1	1875291616	GDJGNHBMSWNGMM-MRXNPFEDSA-N	321.829	3.769	0	50	DHAA	
Cc1ncn(-c2ccc(NC(=O)c3cnsc3C)cc2)c1C	1875356900	QUTMFPITUJQSLL-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(C(=O)c3cccc(Cl)c3C)C[C@H]21	2356152520	NKIJGASTYCENNM-JOQOYGCGSA-N	321.848	3.662	0	50	DHAA	
CCOc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1	264702	WSSSEJMXTLBOOZ-UHFFFAOYSA-N	317.819	3.601	0	50	DHAA	
COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1	406847	ZXOCDFHDUXLNFD-UHFFFAOYSA-N	301.367	3.840	0	50	DHAA	
Cc1ccc(NC(=O)C[C@@H]2COc3ccccc3O2)cc1Cl	618515	YKVNWOQRTGVUNE-CYBMUJFWSA-N	317.772	3.817	0	50	DHAA	biogenic
Cc1cc(-c2sccc2Cl)nc(-n2cccc2C=O)n1	2509221	UULQZTTUHYJUQI-UHFFFAOYSA-N	303.774	3.770	0	50	DHAA	
CCCCSc1nnc2c(n1)O[C@H](C)Nc1ccccc1-2	4123910	NKDGPWUFNDMHEA-SNVBAGLBSA-N	302.403	3.581	0	50	DHAA	
CC(=O)Nc1ccc(C)c(NC(=O)c2ccc(Cl)cc2)c1	4809663	ZTGCHNAWFPEMJY-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
CCOc1ccc2ccccc2c1/C=C1/[C@H](O)C2CCN1CC2	4833083	XMHHNSHTAVYEQV-MTGKDYNDSA-N	309.409	3.666	0	50	DHAA	
Clc1ccc(OCCN2CCCCC2)c(Br)c1	4845304	TYOMQRWPSNYRNW-UHFFFAOYSA-N	318.642	3.967	0	50	DHAA	
O=C(CC[C@H]1COc2ccccc2O1)Nc1ccc(Cl)cc1	4867180	YQDPXILXSGTPAV-AWEZNQCLSA-N	317.772	3.899	0	50	DHAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(C(C)(C)C)on1	12380767	YGXOSQGXVRRHNF-SNVBAGLBSA-N	306.337	3.517	0	50	DHAA	
COc1ccc(C(=O)Nc2ccccc2OC(F)F)c(OC)c1	12600564	RWODVQYROLPOIK-UHFFFAOYSA-N	323.295	3.558	0	50	DHAA	
O=C(c1cc(-c2ccccc2)no1)N1CCC[C@H]1c1ccco1	15835897	SUGNSRDRGXPZRF-HNNXBMFYSA-N	308.337	3.912	0	50	DHAA	
Cc1oc(-c2ccccc2F)nc1CN(C)[C@H](C)c1ccon1	19112976	QWWRIVNYKBKITR-LLVKDONJSA-N	315.348	3.970	0	50	DHAA	
COc1ccc(CNCCc2cccc(Cl)c2)cc1OC	19720964	PKQRKCAJPSOWEP-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
c1coc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccncc2)c1	19798698	KPBADAPVRFGZPS-VQIMIIECSA-N	317.348	3.917	0	50	DHAA	
CCC(=O)c1ccc(OCCCCN2C[C@@H](C)O[C@H](C)C2)cc1	20652929	XMWUZASLQCBKFX-HZPDHXFCSA-N	319.445	3.548	0	50	DHAA	
Cc1[nH]c([C@@H]2CC(=O)N(C(C)C)C2)nc1-c1ccc(Cl)cc1	23398803	QTBLMCHIJSBCNV-CYBMUJFWSA-N	317.820	3.763	0	50	DHAA	
O=C(NC[C@H]1CCCOC1)c1ccc(-c2ccccc2Cl)o1	55921833	AUKLKTQYVFJTDA-GFCCVEGCSA-N	319.788	3.756	0	50	DHAA	
COc1cc(Br)ccc1C(=O)Nc1ccccc1	65337018	BIXCDBZTCGGQSZ-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)C(F)(F)F	96936214	HWBCRPUYUJXHAS-UHFFFAOYSA-N	306.696	3.964	0	50	DHAA	
COCc1noc([C@H](C)SC2=Nc3ccccc3CS2)n1	181947457	SFFCDLFSDFTIOT-VIFPVBQESA-N	321.427	3.945	0	50	DHAA	
C[C@@H]1C[C@H](N)CCN1C(=O)c1ccc(-c2ccc(F)cc2)s1	237420559	SRWLELUVGURBRO-BXUZGUMPSA-N	318.417	3.506	0	50	DHAA	
CN1CCC(Oc2ccc(CNCc3ccsc3)cc2)CC1	283822257	DAJWWHBDFINHGP-UHFFFAOYSA-N	316.470	3.511	0	50	DHAA	
Nc1ncccc1CN1CCC(c2c[nH]c3ccc(F)cc23)CC1	295254071	XCEZNHPOIGJTPI-UHFFFAOYSA-N	324.403	3.664	0	50	DHAA	
Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@H](CN)C2	299789268	YOQNXHJCSCNHSC-KRWDZBQOSA-N	304.393	3.781	0	50	DHAA	
Cc1cccc([C@H](NC(=O)c2ccc(C)n2C(F)F)C2CC2)n1	426361949	NPFCYXRZZSJTFZ-OAHLLOKOSA-N	319.355	3.776	0	50	DHAA	
Cc1cc(F)cc(N2C(=O)N[C@H](C3CCCCCC3)C2=O)c1	653525351	NIOCQZRAYUKONR-OAHLLOKOSA-N	304.365	3.529	0	50	DHAA	
CN(C(=O)c1nccc2occc12)C1C2CC3CC(C2)CC1C3	821835550	PEWBGRIIEDRBQV-UHFFFAOYSA-N	310.397	3.725	0	50	DHAA	
Cc1cc2ncc([C@H](C)N[C@H]3CCSC(C)(C)C3)c(C)n2n1	903283777	NAUIITDUAKGIKE-JSGCOSHPSA-N	318.490	3.671	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)C(C)(C)Nc1ccc(C)cc1	1506400865	AKIGSBNAPCLBMP-KRWDZBQOSA-N	318.461	3.603	0	50	DHAA	
CN[C@@H](CC(C)C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1	1529094677	JHISGZSIKNWIIQ-ZDUSSCGKSA-N	321.421	3.522	0	50	DHAA	
C[C@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1cc[nH]n1	1875253869	IPOYMQAELOQDDZ-ZDUSSCGKSA-N	307.401	3.783	0	50	DHAA	
CN(Cc1cccc(F)c1F)C(=O)c1cccc2cccnc12	1875313469	RJLGCWTVDGOKDV-UHFFFAOYSA-N	312.319	3.785	0	50	DHAA	
CC(C)n1cc(CN(C=O)[C@H](C)c2cccc(Cl)c2)cn1	1875325826	UYLNDVVSKTWCPM-CYBMUJFWSA-N	305.809	3.837	0	50	DHAA	
COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1F	444881	UOYUFPKPEBPZSG-VQHVLOKHSA-N	302.301	3.511	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)cc1	469695	ZKGYXNLGBRNKLF-UHFFFAOYSA-N	324.384	3.924	0	50	DHAA	
C[C@@H]1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1	613910	FMMGDKQSWFYCPM-HZPDHXFCSA-N	309.409	3.532	0	50	DHAA	
C[C@H]1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)C[C@H](C)O1	613911	FMMGDKQSWFYCPM-HOTGVXAUSA-N	309.409	3.532	0	50	DHAA	
Cc1nc2ccccn2c1C(=O)C[C@@H](O)c1ccc(Cl)cc1	1383979	WGTMBKOHCCELQM-CQSZACIVSA-N	314.772	3.603	0	50	DHAA	
CC(C)n1nnc(-c2ccc(OCc3ccccc3F)cc2)n1	2871150	VCZBQDGLRZUMHS-UHFFFAOYSA-N	312.348	3.639	0	50	DHAA	
CCCCCCSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1	2885689	YTURXCDJXUCHLE-UHFFFAOYSA-N	318.442	3.739	0	50	DHAA	
Cc1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc1	3908225	ICOABLGEOOQZAX-UHFFFAOYSA-N	322.320	3.631	0	50	DHAA	
FC(F)(F)c1nnc2sc(-c3ccccc3Cl)nn12	4487450	WFIWKLBZUMZYHR-UHFFFAOYSA-N	304.684	3.525	0	50	DHAA	
COc1cccc(NC(=O)Nc2ccc(OC(F)F)cc2)c1	6731591	LSKTVYDICVWYAT-UHFFFAOYSA-N	308.284	3.941	0	50	DHAA	
O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1ccccc1F	10469496	RRCRJLANQYRRLE-OAHLLOKOSA-N	315.344	3.636	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(Cc3ccncc3)C2)c1	11937854	KFTZFVZLAZFVNP-SFHVURJKSA-N	310.441	3.935	0	50	DHAA	
Cc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1C[C@H]1CCCO1	12561373	BSTABEQNBSGNAN-DNVCBOLYSA-N	322.408	3.741	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2cccc(F)c2)no1	21719006	AUABVRJNHQXBOV-HNNXBMFYSA-N	302.349	3.914	0	50	DHAA	
Cc1c(Nc2ncc(O)cc2C(=O)O)cccc1C(F)(F)F	22060677	JSXNJGKWSWRIGA-UHFFFAOYSA-N	312.247	3.556	0	50	DHAA	biogenic,in-vitro
CN1CCC(N(C)Cc2ccc(OCc3ccccc3)cc2)CC1	23281550	DDYNVYTYLGPHBG-UHFFFAOYSA-N	324.468	3.792	0	50	DHAA	
Fc1cccc(F)c1CN1CCN(c2ccc(Cl)cc2)CC1	55291991	MZHRIEHYGIGWNY-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2cnc3ccccn23)C1	77374891	CSUNCSJHHLUIPO-INIZCTEOSA-N	319.408	3.663	0	50	DHAA	
COc1cc(C)ccc1OC(=O)/C=C/c1ccnc(Cl)c1	130046552	BLMVDXDZJKQYFX-GQCTYLIASA-N	303.745	3.671	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1ccccc1Cl	156932081	JWRCHBJVAXVGFH-AWEZNQCLSA-N	303.793	3.657	0	50	DHAA	
NC(=O)CSc1ccccc1NCc1cccc(Cl)c1F	157483882	UJSNHBGAWQJTBJ-UHFFFAOYSA-N	324.808	3.669	0	50	DHAA	
Cc1cc(NC(=O)Nc2cccc(Oc3ccncc3)c2)no1	169984688	FRXSSRBUJPYTNO-UHFFFAOYSA-N	310.313	3.814	0	50	DHAA	
CC[C@@H](Cc1ccccc1)N(C)C(=O)c1cccc2cn[nH]c12	174024538	BGBUILIUEDUMCU-INIZCTEOSA-N	307.397	3.656	0	50	DHAA	
Cc1noc2ncnc(N(C)Cc3cccc(C(F)(F)F)c3)c12	195509762	OKKHRBUQDIOYPY-UHFFFAOYSA-N	322.290	3.581	0	50	DHAA	
CCn1ccc2cc(CN3CC[C@H](N4CCCCC4)C3)ccc21	215855532	BDDJRXQZDZGRGQ-IBGZPJMESA-N	311.473	3.721	0	50	DHAA	
CCCc1nc(C(=O)N2CCc3ccc(F)cc3[C@H]2C)cs1	216539217	BHNVAXFHBYVQDZ-LLVKDONJSA-N	318.417	3.994	0	50	DHAA	
CC(C)c1ccccc1OC[C@H](O)CN[C@H]1CCCC[C@H]1C	252444264	FHVURWWJQTVXLA-NUJGCVRESA-N	305.462	3.718	0	50	DHAA	
CC(C)O[C@@H]1C[C@@H](N[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)C1(C)C	329156422	CRRLQGOLWYFITL-IXYNUQLISA-N	310.482	3.702	0	50	DHAA	
Cc1cc(C)cc(C2(c3noc([C@@H]4C[C@H]5CC(=O)[C@@H]4C5)n3)CC2)c1	333863082	QINYQQUIDZSKJR-NUEKZKHPSA-N	322.408	3.849	0	50	DHAA	
CCCc1nnc(-c2ccc([C@H](C)N3CCOCC3)cc2)s1	426507844	IECYTQZUHRNGJZ-ZDUSSCGKSA-N	317.458	3.551	0	50	DHAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)NCCCc2cccnc2)C1	426674323	RIALMKZZSAXVTK-VQIMIIECSA-N	315.461	3.624	0	50	DHAA	
Cc1cc(-c2ccccc2C(=O)N(C(C)C)C(C)C)cnc1N	534590819	VPSJPGUCWDIPBY-UHFFFAOYSA-N	311.429	3.898	0	50	DHAA	
Clc1ccc([C@@H](NC2CCOCC2)c2cccnc2)cc1	534593343	URSFQGVQIOGLDM-QGZVFWFLSA-N	302.805	3.593	0	50	DHAA	
CC[C@@H]1C=CCN1Cc1cccc(OCCCn2ccnc2)c1	952962553	GFTPNIXEIYDFSZ-GOSISDBHSA-N	311.429	3.503	0	50	DHAA	
COCCCn1nccc1C=C(Cl)c1nc2ccccc2o1	1857530543	MJSAPJACHHLJIA-UHFFFAOYSA-N	317.776	3.798	0	50	DHAA	
Cc1onc(-c2ccccc2)c1-c1ccc2c(c1)CNC(=O)N2	1875349547	BGGCREFGAKEXIJ-UHFFFAOYSA-N	305.337	3.952	0	50	DHAA	
C=CC(=O)N(Cc1nocc1C)[C@H]1CCCc2ccc(F)cc21	1875382580	HQJJLAXJQBWZKT-KRWDZBQOSA-N	314.360	3.714	0	50	DHAA	
Cc1cnc(Nc2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2)s1	1875385059	LVIPNCQKCPVUGV-MGPUTAFESA-N	315.442	3.668	0	50	DHAA	
c1cncc(-c2noc(COc3cccc4ccccc34)n2)c1	78923	IHMGZLGOBWBRIN-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
COc1cc(C=O)ccc1OC(=O)c1cccc2ccccc12	244364	JKAULLJEEFTWGP-UHFFFAOYSA-N	306.317	3.880	0	50	DHAA	biogenic
Oc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCC4	284072	BFLXEVWHUHAZGS-UHFFFAOYSA-N	322.393	3.590	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	298317	GBALWYGHLDPXRV-ZJUUUORDSA-N	314.168	3.599	0	50	DHAA	
COC(=O)c1ccc(C)c(NC(=O)/C=C/c2ccc(F)cc2)c1	318985	DFFYLCWVJKDADO-UXBLZVDNSA-N	313.328	3.573	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC(=O)/C=C/c1ccco1	456740	HJMRYKIAEBWXMQ-BQYQJAHWSA-N	320.801	3.768	0	50	DHAA	
CCn1c(SCc2cccc(F)c2)nnc1-c1ccncc1	523796	JFJRAEDSEOVVGQ-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
Cc1ccc(NC(=O)CSc2nncc3ccccc23)cc1	614659	USDZTYWDAGWLLE-UHFFFAOYSA-N	309.394	3.669	0	50	DHAA	
O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1c1ccccn1	1122622	GRWCWVYHIKNEIJ-UHFFFAOYSA-N	308.724	3.689	0	50	DHAA	
COc1ccc(OCCCC(=O)Nc2cccc(OC)c2)cc1	1778191	FVAIXCLNBCJFKD-UHFFFAOYSA-N	315.369	3.502	0	50	DHAA	
O=C(O)Cc1ccc(OCCCc2ccccc2)c(Cl)c1	2546356	KBCZNZAJUAKAFK-UHFFFAOYSA-N	304.773	3.979	0	50	DHAA	
c1cncc(CNc2ccc(-c3nc4ncccc4o3)cc2)c1	4973791	HJISGICYJWCLPZ-UHFFFAOYSA-N	302.337	3.897	0	50	DHAA	
COc1ccccc1CNc1nc(SC)nc2ccccc12	6849160	ZLABXRUJBMQPBF-UHFFFAOYSA-N	311.410	3.972	0	50	DHAA	
Cc1cc(Br)ccc1NC(=S)NC1CCCC1	13795334	GLUIXGHGTOYKQB-UHFFFAOYSA-N	313.264	3.987	0	50	DHAA	
FC(F)(F)c1cccc(CNCCc2ccc3c(c2)OCO3)c1	19720824	RXFIUMGIJSPXSH-UHFFFAOYSA-N	323.314	3.766	0	50	DHAA	
Cc1cc(N2CCCN(C)CC2)nc2c(C)c(Cl)ccc12	32593013	NYOVWIVLAIALQK-UHFFFAOYSA-N	303.837	3.647	0	50	DHAA	
CC(C)CN(Cc1ccccn1)CC1CCN(C(C)C)CC1	55211629	GBWLVUKOHMINJK-UHFFFAOYSA-N	303.494	3.660	0	50	DHAA	
CC[C@@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)O)C12CCCCC2	62715968	DDBQDAAACTYCSA-CJNGLKHVSA-N	315.413	3.812	0	50	DHAA	
O=C(c1cncc(-c2csc3ccccc23)n1)N1CCCCC1	67743845	BLWRIFDQNXZEMV-UHFFFAOYSA-N	323.421	3.984	0	50	DHAA	
Cc1ccccc1[C@H](NC(=O)c1occc1C)c1ccncc1	67934964	QSWAZZDWDIJEJX-QGZVFWFLSA-N	306.365	3.811	0	50	DHAA	
COc1ccccc1-c1nccn1-c1cccc(-n2cccn2)c1	71661431	SYLHFIIBAOXTKN-UHFFFAOYSA-N	316.364	3.734	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@H](CCc2ccc(F)cc2)C1	71751769	QOQKHRGRXXBPHL-OAHLLOKOSA-N	300.377	3.639	0	50	DHAA	
FC(F)(F)[C@@H]1CN(c2ccc3cccc(Cl)c3n2)CCO1	71762685	PQXMKEBMHXOELL-NSHDSACASA-N	316.710	3.656	0	50	DHAA	
CCSc1ccccc1NC(=O)CCn1nc(C)cc1C	79027499	VRGUWUFXMGHYHC-UHFFFAOYSA-N	303.431	3.641	0	50	DHAA	
Cc1cnccc1NCCn1cc(-c2ccc3occc3c2)nn1	91587116	MBSZMLILYGSSDS-UHFFFAOYSA-N	319.368	3.507	0	50	DHAA	
COc1ccccc1-c1cccc(-c2nc([C@H]3CCOC3)no2)c1	96138713	OICHWRRBAKFFLV-HNNXBMFYSA-N	322.364	3.916	0	50	DHAA	
COCCN(CC1CC1)C(=O)c1[nH]c2ccc(Cl)cc2c1C	96160414	GZUAFKIILKEEBT-UHFFFAOYSA-N	320.820	3.628	0	50	DHAA	
COc1ccc(NC(C)=O)cc1NCc1ccc([C@H]2C[C@H]2C)o1	121998660	AXROLBMBGGDVQS-ABAIWWIYSA-N	314.385	3.982	0	50	DHAA	
Cc1ccc(C)c(NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)c1	151240924	DUVPBIOLKIWHEG-UHFFFAOYSA-N	323.371	3.809	0	50	DHAA	
C[C@@H](C(=O)Nc1ccc2nc(N3CCCC3)sc2c1)C1CC1	178404153	LGKDQPBCTBBMKL-LLVKDONJSA-N	315.442	3.881	0	50	DHAA	
C[C@H](O)CN(Cc1c[nH]c(-c2ccccc2)n1)C1CCCCC1	179380962	AUUQGDNYBWHKMJ-HNNXBMFYSA-N	313.445	3.592	0	50	DHAA	
COc1cc([C@@H](C)Nc2cccc3c2OCCO3)ccc1F	179999544	JNBYSPYZKYEKHD-LLVKDONJSA-N	303.333	3.779	0	50	DHAA	
C[C@H](Cc1ccccc1F)Nc1ccccc1C[S@@](C)=O	188465384	UVFOWADAKDTMEW-LRTDBIEQSA-N	305.418	3.747	0	50	DHAA	
Cc1cnccc1N1CCC(Oc2ccc(F)cc2F)CC1	192507270	VVEGZTSVPYZQCU-UHFFFAOYSA-N	304.340	3.716	0	50	DHAA	
CCC[C@]1(COC)CCCN1Cc1nc(-c2ccccc2)no1	194934286	DLTNRGLJCWAQBV-GOSISDBHSA-N	315.417	3.518	0	50	DHAA	
COCc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)cc1	229486633	AGAXPUHSPWLZKA-JTDSTZFVSA-N	301.430	3.778	0	50	DHAA	
C[C@H](Cc1nc(-c2nccs2)cs1)n1cc(Cl)cn1	278323234	UFHYFTKMZOZWGA-MRVPVSSYSA-N	310.835	3.920	0	50	DHAA	
C[C@H](NC[C@H](c1ccco1)N1CCCC1)c1ccncc1Cl	421805260	WJJHOLNCIQZDAD-XJKSGUPXSA-N	319.836	3.816	0	50	DHAA	
CCc1c(-c2ccccc2C(=O)N(C(C)C)C(C)C)cnn1C	426503962	GXSBCFUNKBAHPX-UHFFFAOYSA-N	313.445	3.909	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N3CC=C[C@@H]3C(C)C)cc2)c(N)n1	426668475	UQNCYBWCLHUBSW-GOSISDBHSA-N	321.424	3.676	0	50	DHAA	
CCC[C@]1(CO)CCCN1C(=O)c1cc2cc(C)ccc2s1	487495565	GRMUEQFBOWUMHR-GOSISDBHSA-N	317.454	3.977	0	50	DHAA	
CC(C)CC1(CNC(=O)N2CC(Oc3ccccc3)C2)CCC1	534670892	GEBKGNJYSOOGCO-UHFFFAOYSA-N	316.445	3.676	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)NCc2ccc3occc3c2)cs1	660613628	QAQATURMFASLBD-JTQLQIEISA-N	315.398	3.758	0	50	DHAA	
OCc1cccc(CNCc2ccc3cc(Cl)ccc3n2)c1	952973578	UVTRGILZKBPQMO-UHFFFAOYSA-N	312.800	3.670	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C2CCCCC2)[nH]c1C	952992397	LYBNIBAEBAGJPN-ULQDDVLXSA-N	315.461	3.906	0	50	DHAA	
Clc1ccc(COc2ccccc2NC2CCOCC2)cn1	952994638	AZXZJDHWJPQBJF-UHFFFAOYSA-N	318.804	3.905	0	50	DHAA	
CCc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1	1474779135	NEQSCGXVQMBFBP-UHFFFAOYSA-N	304.411	3.942	0	50	DHAA	
C[C@H](c1nc2ccccc2o1)N1CCC(Cc2cc[nH]n2)CC1	1775985480	QJOOAIKLGIHKNJ-CYBMUJFWSA-N	310.401	3.567	0	50	DHAA	
O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccco1	359620	GBQPPCOIZOKDJX-UHFFFAOYSA-N	322.389	3.658	0	50	DHAA	
Cc1ccc(N2COc3cc4c(cc3C2)OCO4)cc1Cl	427618	ZNJNOYVUGZGDOW-UHFFFAOYSA-N	303.745	3.734	0	50	DHAA	
CCSc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	815479	PBOJRDFRXREWGB-UHFFFAOYSA-N	301.367	3.780	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=O)c1ccccc1Cl	1055588	MGONQFRZZPFUNA-UHFFFAOYSA-N	309.774	3.749	0	50	DHAA	
CCOc1ccccc1[C@@H]1CC(c2cccs2)=NN1C(C)=O	1077281	ZWKUDUQSNHMOHO-HNNXBMFYSA-N	314.410	3.844	0	50	DHAA	
CCCCc1nnc(NC(=O)c2cc3ccccc3o2)s1	1783179	UJJGLGUEBHRHRO-UHFFFAOYSA-N	301.371	3.879	0	50	DHAA	
CC(C)(C)c1ccc(OCCn2c(N)nc3ccccc32)cc1	2819340	AXKQZDFCPUQKMF-UHFFFAOYSA-N	309.413	3.995	0	50	DHAA	
COc1ccc(CCC(=O)Nc2cnc3ccccc3c2)cc1	4414697	HQSSLJNIPWCPDE-UHFFFAOYSA-N	306.365	3.815	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)Cc1nc(CCC(C)C)no1	12029161	WUELIPYOYJGXJW-AWEZNQCLSA-N	317.433	3.860	0	50	DHAA	
O=C(N[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1)C1CCCC1	12432813	DFFFQVDLWSPBMN-QGZVFWFLSA-N	320.864	3.611	0	50	DHAA	
Cc1cc2nnc(-c3nccs3)n2c2cc(Cl)ccc12	32587012	CGYVTMFWFYAYLQ-UHFFFAOYSA-N	300.774	3.968	0	50	DHAA	
Cc1nc(C)c(C(=O)N(Cc2sccc2C)CC(C)C)o1	55358276	OIFBLMHAIYKYRS-UHFFFAOYSA-N	306.431	3.960	0	50	DHAA	
Cc1cccc(N2CCC(NCCC[C@H]3CCOC3)CC2)c1C	67935085	ZVPUHDPWRIGIOF-SFHVURJKSA-N	316.489	3.679	0	50	DHAA	
CSCCCNC(=O)Cc1c(C)[nH]c2c(C)ccc(C)c12	91391442	UDNSRATVDQKLSX-UHFFFAOYSA-N	304.459	3.505	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cnn(C)c2C)C1	91620159	ILRDVSKNWUXTIE-GOSISDBHSA-N	303.450	3.604	0	50	DHAA	
O=C(O)[C@@H](c1ccc(C2CCCC2)cc1)N1CCSCC1	95375984	JRCFHKHNHWLPEO-MRXNPFEDSA-N	305.443	3.519	0	50	DHAA	
Cc1cc(CNC(=O)OC(C)(C)C)ccc1Br	114705501	DKFTTWUAHIMBSE-UHFFFAOYSA-N	300.196	3.782	0	50	DHAA	
Cc1ccc(N(Cc2ccccc2)C(=O)C2CCNCC2)cc1	151361015	INFBSNJUQSDSFQ-UHFFFAOYSA-N	308.425	3.528	0	50	DHAA	
Cc1n[nH]c(C)c1CC(=O)N[C@H](C)c1oc2ccccc2c1C	170879272	CJIOSPXNRAELPT-CYBMUJFWSA-N	311.385	3.501	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)CCCOCc2ccccc2)nc1	223076255	VQQCXDRRSSLCKN-INIZCTEOSA-N	312.413	3.564	0	50	DHAA	
CC(C)[C@@H]1C[C@@H](CC(=O)N(CC(F)(F)F)C2CCC2)CCO1	241466115	NUYLZHGWFMMVKX-JSGCOSHPSA-N	321.383	3.771	0	50	DHAA	
C[C@@]1(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)CC1(F)F	263281391	XJWSTLBTTDQKQR-ZDUSSCGKSA-N	311.309	3.583	0	50	DHAA	
CC(C)n1cccc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@]1(C)O	285559141	PENMYLWTMWRYKA-FCEWJHQRSA-N	318.461	3.615	0	50	DHAA	
C[C@@H](c1cccc(-c2ncc(C(=O)O)s2)c1)N1CCCC1	534645420	RDAPHSQEYMTNOG-NSHDSACASA-N	302.399	3.665	0	50	DHAA	
Cc1ccc(OCC(=O)N2CC[C@H](CC(C)(C)C)C2)c(C)c1	622673270	JKYWSAISRXMUCD-MRXNPFEDSA-N	303.446	3.967	0	50	DHAA	
Cc1ccc(F)c(C(=O)NCc2cncn2CC(C)C)c1Cl	821502258	ZHVJYYZGUBWFOY-UHFFFAOYSA-N	323.799	3.570	0	50	DHAA	
CCCC[C@@H]1CN(Cc2nc3ncccc3o2)C[C@H](C(C)C)O1	1857723319	ZPYNFPGIJABIJN-GDBMZVCRSA-N	317.433	3.638	0	50	DHAA	
Cc1ccccc1CON=c1c(C)nc2ccccc2nc1C	93798	UMASFZNNTDDTNN-UHFFFAOYSA-N	305.381	3.588	0	50	DHAA	
Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccccn1	170818	FWSPRYYNVAAAPZ-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
COc1ccccc1[C@@H]1CC(c2ccc(C)cc2)=NN1C(C)=O	351112	AGONOQWOOLRZDO-SFHVURJKSA-N	308.381	3.701	0	50	DHAA	
CC(=O)c1cccc(NC(=O)COc2ccccc2Cl)c1	358768	BATSTTRUTGXKOS-UHFFFAOYSA-N	303.745	3.560	0	50	DHAA	
Clc1cccc(-c2nnc3sc(-c4ccccn4)nn23)c1	383164	RIVHDEHQSYZGQK-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@H](O)P(=O)(O)O	1535663	MONZTFSZTWQCKH-UBHHKXJDSA-N	302.351	3.902	0	50	DHAA	in-vitro
CCn1cc(CNC(=O)Nc2cccc3ccccc23)c(C)n1	2764226	GFJPFMLLRKNPSF-UHFFFAOYSA-N	308.385	3.686	0	50	DHAA	
Cc1oc2c(C)c3oc(=O)c(CCC(=O)O)c(C)c3cc2c1C	4040809	MHQHNEYOTQWCIJ-UHFFFAOYSA-N	314.337	3.790	0	50	DHAA	biogenic
c1coc(-c2nnc3sc(-c4cc5ccccc5[nH]4)nn23)c1	8991554	RNSHTDZRXIDTNC-UHFFFAOYSA-N	307.338	3.594	0	50	DHAA	
CCCN(Cc1nc(-c2ccoc2)oc1C)C[C@@H]1CCCO1	11933976	HMDGQQUSQRRGKL-HNNXBMFYSA-N	304.390	3.634	0	50	DHAA	
O=C(c1ccsc1)N1CCC[C@@H](Nc2cccc(F)c2)C1	12303969	LUYFTWJOMZPEML-OAHLLOKOSA-N	304.390	3.604	0	50	DHAA	
O=C(O)c1cccc(OCc2cccc(Br)c2)c1	13419082	MFCMIELTDWJUDR-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CCOC(=O)c1cc2cc(Br)cc(C)c2nc1C	36075665	VJYQABAYMMJICK-UHFFFAOYSA-N	308.175	3.791	0	50	DHAA	in-vitro
CCCOc1ccc(NC(=O)Cc2c(C)noc2C)cc1Cl	55770367	JIFDECVRSQJWRW-UHFFFAOYSA-N	322.792	3.915	0	50	DHAA	
COc1cc(Br)cc(-c2cccc(C(=O)O)c2)c1	65336973	HKWZVMVNLVXIAG-UHFFFAOYSA-N	307.143	3.823	0	50	DHAA	in-vitro
Cc1ccc2[nH]c(CN(Cc3nccn3C)C3CC3)c(C)c2c1	67560216	MBYUJADQWADDAT-UHFFFAOYSA-N	308.429	3.683	0	50	DHAA	
O[C@@H]1CN(Cc2ccncc2)CC[C@H]1c1ccc2ccccc2c1	67691520	FQXQCEISLKQKPB-LEWJYISDSA-N	318.420	3.585	0	50	DHAA	
C[C@@H](c1ccc(-c2nccn2Cc2ccccn2)cc1)N(C)C	67787568	XAHDUQRDMXZYLJ-HNNXBMFYSA-N	306.413	3.616	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc3nc[nH]c3c2)cc1)N1CCOCC1	67820780	JBTBLZZDYGINQS-AWEZNQCLSA-N	307.397	3.623	0	50	DHAA	
CCCc1cc(C(=O)NC[C@@H](C)c2ccc(Cl)cc2)[nH]n1	91587496	JAVWFEBVEWOORU-LLVKDONJSA-N	305.809	3.549	0	50	DHAA	
Cc1ccc(-c2ccnc3[nH]n(-c4ccccc4)c(=O)c23)cc1	100130342	CBEGJUHMZFOKEN-UHFFFAOYSA-N	301.349	3.689	0	50	DHAA	
Fc1ccc(C2=C[C@@H](c3ccccc3F)n3ncnc3N2)cc1	101090289	WIIWJYDWFTUIST-INIZCTEOSA-N	310.307	3.612	0	50	DHAA	
CC1CCN(CCCNC(=O)Nc2ccccc2Cl)CC1	170124856	QUBYPWDJISGXPW-UHFFFAOYSA-N	309.841	3.584	0	50	DHAA	
C[C@H](NC(=O)Cc1ccncc1)c1cc(Cl)ccc1Cl	186559225	KUUYCYISZMODMW-JTQLQIEISA-N	309.196	3.808	0	50	DHAA	
C[C@H](Cc1ccc(NC(=O)c2ccc(Cl)s2)cc1)C(=O)O	191428426	YGRLAZVRNJIYRC-SECBINFHSA-N	323.801	3.917	0	50	DHAA	
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1OC1CCC1	225398091	LRFCPVZXNXSRGH-UHFFFAOYSA-N	307.353	3.747	0	50	DHAA	
Cc1cc(-c2ccccc2)nc(CN2CCOC3(CCCC3)C2)n1	244898837	ZCKMFVVJMIHJJU-UHFFFAOYSA-N	323.440	3.597	0	50	DHAA	
CC[C@@H]1c2ccsc2CCN1C(=O)[C@H]1C[C@H]1c1ccco1	252019641	XQGUNDHTJBXPCU-HZSPNIEDSA-N	301.411	3.981	0	50	DHAA	
C[C@H](Cc1nc2ccccc2s1)NC(=O)Cc1cccs1	299342245	UKADUEOBEPRQRM-LLVKDONJSA-N	316.451	3.648	0	50	DHAA	
Cc1cccc([C@H]2CCCCN2C(=O)[C@H](C)c2cncnc2)c1C	328595739	CVSVNPDRPADMDP-VQIMIIECSA-N	323.440	3.951	0	50	DHAA	
Cc1nc2ccccc2n1Cc1nc(O)c2cc(Cl)ccc2n1	349000571	DMHBYJBCCCPMHR-UHFFFAOYSA-N	324.771	3.695	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(Nc3ncccn3)cc2)cc1	444416670	OAPCVRANXQRVRJ-UHFFFAOYSA-N	304.353	3.781	0	50	DHAA	
Cc1csc([C@@H](C)CNCc2ccc(C(C)(C)O)cc2)n1	830343944	IQHOIYHJTHTMJV-LBPRGKRZSA-N	304.459	3.572	0	50	DHAA	
O=c1c(C(F)(F)F)cc(C2CC2)nn1C/C=C/c1ccccc1	917567134	JQJABTBNZLOFSL-QPJJXVBHSA-N	320.314	3.853	0	50	DHAA	
Cn1nc(NC(=O)N2CC[C@H](c3ccccc3)C2)c2ccccc21	934456594	ZTKDJIPAEOPJOD-HNNXBMFYSA-N	320.396	3.595	0	50	DHAA	
CCC[C@H](NC(=O)c1cn(CCC)nc1C)c1cccs1	952989613	NTRNJCHCGWMNJH-AWEZNQCLSA-N	305.447	3.934	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)NC2(C3CCCCC3)CC2)cc1	1337747328	BRJGZEGESHXRPA-UHFFFAOYSA-N	312.413	3.654	0	50	DHAA	
Cc1nnsc1[C@@H](C)Nc1cnn(-c2ccc(F)cc2)c1C	1875284628	BUJJKRCUNNYDSY-SECBINFHSA-N	317.393	3.653	0	50	DHAA	
FC(F)(F)c1cccc2cc(OC[C@@H]3C[N@]3C3CCC3)cnc12	1875379751	WFNLHZKDAASQAK-WHEQGISXSA-N	322.330	3.869	0	50	DHAA	
CC(C)(C)c1conc1CNCc1cc(-c2ccccc2)n[nH]1	2325812338	NGRQHHNUGLKYGJ-UHFFFAOYSA-N	310.401	3.652	0	50	DHAA	
COc1ccc([C@H]2S[C@H](C)C(=O)N2Cc2ccccc2)cc1	248574	YNFSHAWIKOYAHW-FZKQIMNGSA-N	313.422	3.858	0	50	DHAA	
CCC(=O)c1ccc(OC(=O)COc2cc(C)ccc2C)cc1	586883	HSXDNWCWUKUCHB-UHFFFAOYSA-N	312.365	3.881	0	50	DHAA	
Cc1cc(CNC(=O)c2cc(F)cc(F)c2)c2ccccc2n1	1422054	YPLLSOHKLHNQQV-UHFFFAOYSA-N	312.319	3.751	0	50	DHAA	
OC1=NC(=S)S/C1=C/c1ccccc1Br	2536890	HCQIPSCNDYWABJ-VMPITWQZSA-N	300.202	3.778	0	50	DHAA	
S=C(NCCSCc1cccs1)Nc1ccccc1	2828871	JIVJYYUAJKLHJR-UHFFFAOYSA-N	308.497	3.968	0	50	DHAA	
CC(C)c1ccc(OCC(=O)NCCCc2ccccc2)cc1	2991722	SGAYEQFBCKHDGV-UHFFFAOYSA-N	311.425	3.938	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)NCC2	4012414	INWMRQARFUAODH-YUELXQCFSA-N	300.229	3.949	0	50	DHAA	biogenic
O=C1c2ccc3c4c(ccc(c24)C(=O)N1Cc1ccccc1)CC3	4416148	PQKUXQNYLBNCTD-UHFFFAOYSA-N	313.356	3.735	0	50	DHAA	
CC1=CC[C@@H](C(=O)O)[C@H](C(=O)Nc2cccc(Cl)c2C)C1	4662584	LRUGNWKDBAYQGL-VXGBXAGGSA-N	307.777	3.644	0	50	DHAA	
O=C1Nc2ccc(Br)cc2[C@@H]1Cc1ccccc1	4842566	FENNDDWPHIOHBV-ZDUSSCGKSA-N	302.171	3.728	0	50	DHAA	
CCCCCOC(=O)CSc1sc2ccccc2[n+]1C	5502878	NCYNYZZVPGIMMJ-UHFFFAOYSA-N	310.464	3.551	0	50	DHAA	
COc1ccc(CNC(=O)Nc2cc(Cl)ccc2OC)cc1	6725646	WVAYXUQBEWTVPD-UHFFFAOYSA-N	320.776	3.679	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1	12383004	DSHJGQFOJNPTBY-UHFFFAOYSA-N	324.424	3.899	0	50	DHAA	
O=C1C[C@@H](c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21	17206956	AZLJIZJEUGZCCO-NSHDSACASA-N	323.327	3.865	0	50	DHAA	
CCO[C@H](C)c1ccc(-c2cccc(N3CCNCC3)c2)cc1	67908999	WGYLQEHJTRRXEM-MRXNPFEDSA-N	310.441	3.861	0	50	DHAA	
Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCNC[C@@H]1C	71315481	UIEOYPDRZBJLIF-AWEZNQCLSA-N	321.424	3.597	0	50	DHAA	
CSCc1ccc(N2CCC[C@@H](CN3CCCCC3)C2)nc1	82166447	YETLXLRZUZVWEV-KRWDZBQOSA-N	319.518	3.647	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1	100626702	MSFKJQSFWWCTGC-VSICPBCXSA-N	313.397	3.662	0	50	DHAA	
CCc1c(-c2ccccc2)[n+](=O)c(-c2ccccc2)c(C)n1O	136553872	FWTBXWSTCOOLSA-UHFFFAOYSA-N	307.373	3.845	0	50	DHAA	
CN(Cc1cccc(Cl)c1)C(=O)[C@H]1OCCc2ccccc21	136647501	GXZOMPIILWCKHL-KRWDZBQOSA-N	315.800	3.612	0	50	DHAA	
Clc1ccc(CNc2nnc([C@@H]3CCCO3)o2)cc1Cl	170066967	ULSPXHSEPNSOTL-NSHDSACASA-N	314.172	3.840	0	50	DHAA	
FC(F)Oc1cccc(CN2CCCC[C@H]2c2ncc[nH]2)c1	178498651	DKWIHQHPQBTXFC-AWEZNQCLSA-N	307.344	3.738	0	50	DHAA	
C[C@@H](NC(=O)C1CCC(O)CC1)c1cc2cc(Cl)ccc2o1	225401950	XSLBZHPKRLUMRE-CDWSIMAYSA-N	321.804	3.815	0	50	DHAA	
COc1ccc2ccccc2c1CN(CC(=O)O)C1CCCC1	237322492	QCCFYIYINHUHSN-UHFFFAOYSA-N	313.397	3.678	0	50	DHAA	
C[C@H]1C[C@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1	252570793	XFRDDBXPGZGLHJ-SWLSCSKDSA-N	323.425	3.583	0	50	DHAA	
Cc1ccccc1[C@@H](C)CC(=O)N1CCC2(CCOCC2)CC1	284341518	CRHWZXKTKRBXOT-KRWDZBQOSA-N	315.457	3.908	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)N(C)CCc2noc(C)n2)cc1	299797017	PEJMRROOEQDAGL-LBPRGKRZSA-N	316.405	3.598	0	50	DHAA	
CN(C(=O)CCc1cncs1)[C@H]1CCCC[C@H]1C(F)(F)F	410879856	QXLXDEMMODVQOM-NEPJUHHUSA-N	320.380	3.655	0	50	DHAA	
Cc1cccc(F)c1C(=O)N1CCC(Cc2cccnc2)CC1	584899287	MYEQISQHJSTMCC-UHFFFAOYSA-N	312.388	3.624	0	50	DHAA	
Cc1ccc([C@@H]2CCC[C@H]2N(C)Cc2ncccc2C(=O)O)cc1	652427588	AJNOMCNRVQCRTL-QFBILLFUSA-N	324.424	3.856	0	50	DHAA	
Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1C[C@H](C)O	675030602	ACJJCESCDWZALG-ZDUSSCGKSA-N	319.408	3.798	0	50	DHAA	
Cc1sc2ncnc(N3CCC([C@@H]4CCOC4)CC3)c2c1C	680066835	WMJBUORJJSJKIM-CQSZACIVSA-N	317.458	3.561	0	50	DHAA	
S=C(NC[C@H]1CCCO1)Nc1cccc(-c2ccccc2)c1	806587764	UOCABVHTFJSAFN-QGZVFWFLSA-N	312.438	3.819	0	50	DHAA	
CCCN(C(=O)Cc1ccc(F)c(Cl)c1)c1cccnc1	859923017	SMHOXASVIKJGGA-UHFFFAOYSA-N	306.768	3.860	0	50	DHAA	
COc1c(Cl)cccc1CNC(=O)N[C@H](C)c1ccsc1	894657066	VKMJIBKOAWWILI-SNVBAGLBSA-N	324.833	3.971	0	50	DHAA	
CC(=O)c1cc(-c2ccccc2OCC2CC2)c2ncccn12	1501056565	IDQWBZAMTQTECP-UHFFFAOYSA-N	306.365	3.993	0	50	DHAA	
CC[C@@H](NC(=O)N(C)CCN(C)C1CCCC1)c1ccccc1	1506399280	DHFZOAVOTKUNAT-GOSISDBHSA-N	317.477	3.654	0	50	DHAA	
CCOc1ccc([C@@H](C)Nc2ncc(C)c(N(C)C)n2)cc1F	1704297964	CFAAAGROQLCIER-GFCCVEGCSA-N	318.396	3.562	0	50	DHAA	
CC(C)(C)OC(=O)N1C[C@H](C2CCCCC2)CC[C@H]1C(=O)O	1857779647	UWHLSLLTECOQIP-KGLIPLIRSA-N	311.422	3.667	0	50	DHAA	
CC1(C)CCC[C@H]([C@](C)(O)CNCc2ccc3n[nH]cc3c2)C1	2325839259	NKTVRJWPAQHVNM-QFBILLFUSA-N	315.461	3.620	0	50	DHAA	
CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F	82129	AXOBLWLBBFCXOG-UHFFFAOYSA-N	318.682	3.721	0	50	DHAA	in-vitro
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl	298316	GBALWYGHLDPXRV-UWVGGRQHSA-N	314.168	3.599	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1Cl	307143	FZLMLMANFLMMAL-UHFFFAOYSA-N	303.745	3.804	0	50	DHAA	
O=C1c2ccccc2C(=O)N1CNc1c(Cl)cccc1Cl	396680	VPOMEYHCLVPHIK-UHFFFAOYSA-N	321.163	3.659	0	50	DHAA	
CCCCCC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@@H]21	1773231	BGRBXELRMMVNBC-WMZOPIPTSA-N	300.446	3.710	0	50	DHAA	biogenic
O=C(O)CCCCCNc1ncnc2sc3c(c12)CCCC3	1972930	ZYVHVMUUAGQGIA-UHFFFAOYSA-N	319.430	3.627	0	50	DHAA	
COC[C@@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1	2312260	GYQWAGJOYBEIHA-PBHICJAKSA-N	315.438	3.671	0	50	DHAA	
Cc1ccc(OCCCn2c([C@@H](C)O)nc3ccccc32)cc1	2697301	VWDKXSYZXPNSHS-OAHLLOKOSA-N	310.397	3.867	0	50	DHAA	
CC(C)CCOc1ccc(N2C(=O)c3ccccc3C2=O)cc1	4341573	OPKSIEFNUDOOCW-UHFFFAOYSA-N	309.365	3.912	0	50	DHAA	
COCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	4840966	WGOKOPRYPYQGAG-UHFFFAOYSA-N	300.185	3.989	0	50	DHAA	
C[C@H]1C[C@H](C)CN(CCOc2ccc(Br)cc2)C1	4906510	ASINSSNRTKKCSK-STQMWFEESA-N	312.251	3.806	0	50	DHAA	
COc1ccc(Cl)cc1-c1noc(COc2ccccc2)n1	6702884	BYRARQLDBLBKRM-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
CCCO[C@H]1CCCN(C(=O)c2oc3c(F)cccc3c2C)C1	11719199	CYXUVIJEBAOVJR-ZDUSSCGKSA-N	319.376	3.912	0	50	DHAA	
COc1ccc(C(=O)N2CCC[C@@H](Nc3ccccc3)C2)cc1C	11937356	TWFCWICRVQKHKZ-GOSISDBHSA-N	324.424	3.720	0	50	DHAA	
CC(C)Cn1c([C@@H](C)NC(=O)C(C)(C)C)nc2ccccc21	12382415	ATMFAJJJPQABEN-CYBMUJFWSA-N	301.434	3.916	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)N[C@@H](C)[C@@H]3CCCO3)cc2C1	16605533	SZSDGYOOFLKRNZ-SCRDCRAPSA-N	307.459	3.560	0	50	DHAA	
O=C1OCC2=C1[C@@H](c1ccc(F)cc1)Sc1ccccc1N2	18010022	OJTJLUVBIYGCFS-MRXNPFEDSA-N	313.353	3.896	0	50	DHAA	
Cc1ccc(-c2c[nH]c([C@@H]3CC(=O)N(CC(C)C)C3)n2)c(C)c1	23153403	YLYMPSFQZKWLEX-OAHLLOKOSA-N	311.429	3.665	0	50	DHAA	
Cc1ccc(NC(=O)c2ccccc2F)cc1NC(=O)C1CC1	30831176	LSZGYUIQUWPNTM-UHFFFAOYSA-N	312.344	3.735	0	50	DHAA	
COc1ccc2nccc(Nc3ccc(NC(C)=O)cc3)c2c1	41055470	UKTXKGWUDGFIOQ-UHFFFAOYSA-N	307.353	3.945	0	50	DHAA	
COc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1	55543737	NNEVLKZOSXSNPR-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
Cc1cc(F)c(I)c(Br)c1	63339581	ZAPXFWWYNQUHFD-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
CCc1cc(I)ccc1Br	65356448	KOAOHJCNSAAUSK-UHFFFAOYSA-N	310.960	3.616	0	50	DHAA	in-vitro
Clc1ccc2nc(-c3nccn3Cc3ccon3)ccc2c1	65387060	SQCJKAADGCOJNW-UHFFFAOYSA-N	310.744	3.788	0	50	DHAA	
CC(C)c1noc(-c2ccc(-c3ccc4c(c3)OCCO4)nc2)n1	72165800	YJAYIUHGUXFXSD-UHFFFAOYSA-N	323.352	3.693	0	50	DHAA	
Fc1ccc(CN2CCN([C@H]3CCc4ccccc4C3)CC2)cc1	72408622	KJVZXSNCRUPDHD-NRFANRHFSA-N	324.443	3.501	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(N(C)C)nn2)cc1)N1CCCCC1	97776092	PVVNGBCZMPPCGI-OAHLLOKOSA-N	310.445	3.757	0	50	DHAA	
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@H]2C=C[C@H]1C2	100014947	YSXKPIUOCJLQIE-QIJZPMMNSA-N	311.469	3.962	0	50	DHAA	world
Cc1nc(CC(C)C)c(NC(=O)c2ccc(N)c(C)c2)s1	170681294	DHCIGBBQOIFLKF-UHFFFAOYSA-N	303.431	3.793	0	50	DHAA	
O=C(CCc1cncc(F)c1)Nc1ccccc1OCC1CC1	180254465	RIAPKIHMPMKOIU-UHFFFAOYSA-N	314.360	3.581	0	50	DHAA	
C[C@H](c1ccccn1)N1CCC[C@H](n2ccc(C(F)(F)F)n2)C1	182820031	BMJJLJFCUXXSGW-OLZOCXBDSA-N	324.350	3.695	0	50	DHAA	
CC(C)(C)n1nccc1NC(=O)N1Cc2ccccc2C2(CC2)C1	190613979	SBGWIAZFIXGVGZ-UHFFFAOYSA-N	324.428	3.717	0	50	DHAA	
CCC(C)(C)CNC1CCC2(CC1)C(=O)Nc1ccccc12	191827064	ULLCCSPDLXFRKU-UHFFFAOYSA-N	300.446	3.845	0	50	DHAA	
C[C@H](Nc1cccc(C(=O)N(C)c2ccccc2)c1)[C@@H]1CCOC1	192699237	RQFZZPGSOQFQEH-DOTOQJQBSA-N	324.424	3.800	0	50	DHAA	
O=C(c1ccn(C(F)F)n1)N1CCCC[C@@H]1c1cccc(F)c1	219416222	SIKHHJQUELXACP-CQSZACIVSA-N	323.318	3.785	0	50	DHAA	
O=C(c1ccn(C(F)F)n1)N1CCCC[C@H]1c1cccc(F)c1	219416305	SIKHHJQUELXACP-AWEZNQCLSA-N	323.318	3.785	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)o1	262060758	DXTZDLYTDBVPHR-IVCRCZCHSA-N	303.402	3.621	0	50	DHAA	
Fc1cc(Br)c(Br)c(S)c1F	263623223	FRVAFWQNOLYSEI-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
O=S(=O)(CCC(F)(F)F)Cc1ccccc1C(F)(F)F	277766461	FUMYEBVNGKFDQV-UHFFFAOYSA-N	320.254	3.573	0	50	DHAA	
Cc1nc(-c2cccc(C(=O)N3CCSCC3)c2)sc1C	299794499	KYIWKGLNLPNCKH-UHFFFAOYSA-N	318.467	3.616	0	50	DHAA	
CCC1(CC)CN(C(=O)N[C@H]2CC[C@H](O)CC2)c2ccccc21	332277622	QTUIWHVBAXKNPU-SHTZXODSSA-N	316.445	3.578	0	50	DHAA	
Cc1ccsc1[C@H](CO)Nc1ncnc2scc(C)c12	413184544	XXUPEZNEBSPRTK-JTQLQIEISA-N	305.428	3.515	0	50	DHAA	
Cn1nccc1[C@@H]1OCCC[C@H]1CNc1ccc2ncccc2c1	657404786	XCYIJSAAARHKLA-HNAYVOBHSA-N	322.412	3.548	0	50	DHAA	
CCCCn1nc(-c2ccco2)nc1[C@@H]1CCCCCN1C	670438671	BBPQYYTYMLQOGT-AWEZNQCLSA-N	302.422	3.885	0	50	DHAA	
c1ccc(Cn2nc(C3CC3)nc2CN2CCCCCC2)cc1	820408948	ANCGXGVTTBRCCL-UHFFFAOYSA-N	310.445	3.580	0	50	DHAA	
CC1(C)C[C@](CCNc2cnccn2)(c2ccccc2)CCO1	822304209	UBLBSMKVHDIQEG-LJQANCHMSA-N	311.429	3.806	0	50	DHAA	
CCO[C@H](c1noc(-c2cc(O)nc3ccccc23)n1)C(C)C	904124876	FXKOWLKBKNODDY-HNNXBMFYSA-N	313.357	3.724	0	50	DHAA	
CCCc1ccc(S(=O)(=O)N[C@]2(C)CCCC[C@@H]2C)cc1	1475366650	IJKAREDNMHEHMZ-WMLDXEAASA-N	309.475	3.886	0	50	DHAA	
CN(C(=O)c1ccc(C(C)(C)C)cc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529103629	FNTKCZVGAQDORL-LVYXFOGZSA-N	315.457	3.606	0	50	DHAA	
CC[C@H](C)n1nc(C)cc1NC(=O)c1ccc(F)c(OC)c1F	1529179795	DUPLELWIJGGWLF-JTQLQIEISA-N	323.343	3.702	0	50	DHAA	
CC[C@H]1C[C@H](n2ccnc2-c2ccnc3ccccc23)CCN1	1857733492	MDUCFTNOVFVFQE-LSDHHAIUSA-N	306.413	3.801	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)cs1	1875381033	HZAUZRLDBFWLTC-HNAYVOBHSA-N	300.427	3.592	0	50	DHAA	
Cc1nc(-c2ccccn2)sc1-c1ccc2c(c1)C[C@@H](N)C2	2325858180	BXUBSTXLQSXTDL-HNNXBMFYSA-N	307.422	3.606	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1	252041	BDHZYBOREOCHBU-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
CC(=O)n1c(SCC(=O)c2ccccc2)nc2cc(C)ccc21	389397	SSVRNLGXVMCWIV-UHFFFAOYSA-N	324.405	3.980	0	50	DHAA	
COc1ccc(OC)c([C@@H](C)NC(=O)CCc2ccccc2)c1	451260	UNMOZEJSLGIJEV-CQSZACIVSA-N	313.397	3.514	0	50	DHAA	
Cc1ccc(S(=O)(=O)N(c2ccccc2)c2ccccn2)cc1	453995	CXMDMUUAFWETSC-UHFFFAOYSA-N	324.405	3.917	0	50	DHAA	
CC[C@@H](NC(=O)COc1ccccc1Cl)c1ccccc1	1002085	CYUSJXLXEGYNOT-OAHLLOKOSA-N	303.789	3.986	0	50	DHAA	
Cc1cccc(C)c1NC(=O)CSC(=S)N1CCCCC1	2208570	LHPXUAJMWVMYSB-UHFFFAOYSA-N	322.499	3.746	0	50	DHAA	
CCCOc1c(Br)cc(CNCC)cc1OCC	2861459	YEIHFQHLIUQLCH-UHFFFAOYSA-N	316.239	3.746	0	50	DHAA	
CCc1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1	3907780	ZXCRGTWZFABLQM-UHFFFAOYSA-N	308.337	3.862	0	50	DHAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NCCc1ccccc1	4578227	PSWAZRAOBUPKLM-TZMCWYRMSA-N	312.240	3.937	0	50	DHAA	
O=C(NCc1cccnc1)c1cc2c(s1)-c1ccccc1CC2	8346091	RIDQJEFEBFPZTC-UHFFFAOYSA-N	320.417	3.839	0	50	DHAA	
CCCC(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1	11813338	QTOVTNZCMIHRFA-INIZCTEOSA-N	317.429	3.695	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)/C(Cl)=C(/Cl)C(=O)O	17176596	JDSFJBVJTZVNIT-KHPPLWFESA-N	316.184	3.524	0	50	DHAA	
CC(C)CN1CCN(C2CC(C)(C)CC(C)(C)C2)C[C@@H]1CCO	23373928	QPXVVAMOSZUEPM-KRWDZBQOSA-N	324.553	3.616	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2cc3ccccc3o2)c1	55253272	SZUJKYHDQYSANT-AWEZNQCLSA-N	308.381	3.839	0	50	DHAA	
COc1ccc(Br)c(-c2cccc(C(=O)O)c2)c1	65336975	PNVILPFIXBRYAL-UHFFFAOYSA-N	307.143	3.823	0	50	DHAA	
Cc1cc(C(=O)N(Cc2ccsc2)C(C)(C)C)nc(C)n1	67742099	DOBDFIQPZZGOAH-UHFFFAOYSA-N	303.431	3.596	0	50	DHAA	
CCN1CC[C@@H](CNC(=O)Nc2c(C)cccc2C(C)(C)C)C1	67954805	AVAZGDXGLAMFDJ-HNNXBMFYSA-N	317.477	3.756	0	50	DHAA	
CC(C)C[C@H]1CN(C(=O)c2csc(C(C)C)n2)CC[C@@]1(C)O	72149148	GZEGEMFFBLNTNG-SUMWQHHRSA-N	324.490	3.526	0	50	DHAA	
O=C(O)c1ccccc1[C@H]1CCN(C/C=C/c2ccccc2)C1	72159101	VFNULNZFKBVEAC-NADMHLTPSA-N	307.393	3.888	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2cnn3ccccc23)C1	77378682	CQHHRNWUJWDFBR-INIZCTEOSA-N	319.408	3.663	0	50	DHAA	
CCc1ocnc1C(=O)N1CCCC[C@H]1CCc1ccccc1	82107877	PRPCYHIERNMHMZ-INIZCTEOSA-N	312.413	3.865	0	50	DHAA	
O=C1CSc2ccccc2N1Cc1cncn1C1CCCC1	95372834	GPWOPMAUCQNFQF-UHFFFAOYSA-N	313.426	3.637	0	50	DHAA	
COc1ccc(-c2cc(O)n(-c3nc4ccccc4s3)n2)cc1	100129745	CPDFQJXTSQLPSB-UHFFFAOYSA-N	323.377	3.863	0	50	DHAA	
C[C@H]1C[C@H](c2ccccc2)CN1C(=O)Cc1c[nH]c2ncccc12	120616805	VKGKOHVNDUPZGC-YOEHRIQHSA-N	319.408	3.510	0	50	DHAA	
Cc1cc(O)nc([C@H](C)Sc2nc(C)c(C)n2CC(C)C)n1	155905279	FMXDYKJLZVBSHY-ZDUSSCGKSA-N	320.462	3.813	0	50	DHAA	
COCc1c(C(=O)N(C)Cc2ccc[nH]2)sc2ccccc12	170014900	CITGFGBMLWFKAM-UHFFFAOYSA-N	314.410	3.648	0	50	DHAA	
CCCn1cnc2c(Nc3ccc(C)cc3)nc(Cl)nc21	170621894	DRCVJQNUEQWEGB-UHFFFAOYSA-N	301.781	3.942	0	50	DHAA	
O=C(Nc1cccc2[nH]cnc12)c1ccc(F)c(Cl)c1F	184516483	ULNJQWFIMFTWJJ-UHFFFAOYSA-N	307.687	3.747	0	50	DHAA	
CCc1nn(C)c(Cl)c1CN1CCCC[C@@H]1c1cc(C)on1	215001834	GUTFLOPIFZRJMC-OAHLLOKOSA-N	322.840	3.660	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)Cc1cc2cc(F)ccc2n1C	216072257	ORGFNWLHXNASCA-QGZVFWFLSA-N	304.409	3.708	0	50	DHAA	
CSCC[C@H](C(=O)Nc1cccc2[nH]ccc12)n1cccc1	263588310	RQVLKIZZRJBGIP-MRXNPFEDSA-N	313.426	3.902	0	50	DHAA	
Oc1ccc2c(c1)[C@@H](NCc1ccnc(OC(F)F)c1)CCC2	291069022	AWJFVMXJDBNHOF-HNNXBMFYSA-N	320.339	3.556	0	50	DHAA	
C[C@@H]1C[C@H]1C(=O)N(C)[C@H](c1ccc(Cl)cc1)c1cccnc1	369132117	JXSFDPZNESZTHC-CSMYWGQOSA-N	314.816	3.939	0	50	DHAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1	584904404	FFPGULBUVWBTNK-JBINPLMMSA-N	314.517	3.928	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)NCCc2cccc(OC(C)C)c2)n1	1506405176	VHXGECVBWDWDLG-INIZCTEOSA-N	315.461	3.508	0	50	DHAA	
CN(Cc1ccc(-c2ccccc2)cc1)C[C@H]1CCC(=O)N(C)C1	1775982253	IKEZEXVYYRYCRA-GOSISDBHSA-N	322.452	3.654	0	50	DHAA	
NC[C@@H]1CCN(Cc2cc(-c3ccccc3)on2)c2ccccc21	2325759792	PMFRHENYZIFJJU-INIZCTEOSA-N	319.408	3.794	0	50	DHAA	
c1ccc2c(c1)OCCC[C@@H]2NCCn1cc(-c2ccoc2)cn1	2325774049	YNTQQMDGOIVZDD-SFHVURJKSA-N	323.396	3.647	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1C	133338	FXPRZXZEQXDSEH-UHFFFAOYSA-N	307.346	3.543	0	50	DHAA	
Cc1nc2cc(NS(=O)(=O)c3cccc(F)c3)ccc2s1	210966	OEQLFLLAWMTXPV-UHFFFAOYSA-N	322.386	3.545	0	50	DHAA	
Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1C	213751	UKLGBCWKISHYIZ-UHFFFAOYSA-N	309.409	3.990	0	50	DHAA	
O=C(NCc1ccco1)c1cc(Br)ccc1Cl	474301	KISGBBDNDOHZDU-UHFFFAOYSA-N	314.566	3.626	0	50	DHAA	
Cc1ccc2c(CC(=O)NCCc3ccccc3)coc2c1C	1050370	ZWVXZPWOEXCHSQ-UHFFFAOYSA-N	307.393	3.951	0	50	DHAA	
CC[C@@]1(c2ccccc2)NC(=S)N(c2cccc(C)c2C)N1	8683625	GEEWVEUUFRCQEK-GOSISDBHSA-N	311.454	3.766	0	50	DHAA	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc(N)c1	8700969	TVLPWCLUVPDFOD-UHFFFAOYSA-N	308.378	3.945	0	50	DHAA	
C/C=C(\C)CN1CCOc2c(O)cc(-c3cccnc3)cc2C1	12152220	TXVCNBBOXZPLIY-LZWSPWQCSA-N	310.397	3.615	0	50	DHAA	
Cc1cc(C)cc(OC(C)(C)C(=O)Nc2ncc(C)s2)c1	13331829	BBGYEYUOMFOOHK-UHFFFAOYSA-N	304.415	3.864	0	50	DHAA	
CCC(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	13614060	QSGXCLPKHKMIHF-UHFFFAOYSA-N	316.788	3.870	0	50	DHAA	
c1ccc(CN2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1	19637563	LBIBXCFEBJFHHW-UHFFFAOYSA-N	310.485	3.629	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)on1	33269732	KJTJKOWWEUOKNO-OAHLLOKOSA-N	323.352	3.615	0	50	DHAA	
CC[C@@H](C)N(Cc1cccnc1)C(=O)c1cccc(F)c1OC	55108808	AKGAUAVKOBWJHS-CYBMUJFWSA-N	316.376	3.670	0	50	DHAA	
Cc1sc2ccccc2c1CN1CCC[C@@H](CCC(N)=O)C1	72133191	MZPVUHWHWIWDMW-AWEZNQCLSA-N	316.470	3.687	0	50	DHAA	
O=C1C[C@H](c2cccc(F)c2F)c2cnn(C3CCCC3)c2N1	72140618	SYOSQLGQWMEGMA-GFCCVEGCSA-N	317.339	3.751	0	50	DHAA	
CCN1CCC[C@H](c2nccn2-c2cccc3cccnc23)C1	72165785	UUZVCODMUUYFEL-INIZCTEOSA-N	306.413	3.620	0	50	DHAA	
Cc1ccc(-n2cccn2)c(-c2nccn2[C@@H]2CCSC2)c1	72168054	AOMDEEIUXJKBBG-CQSZACIVSA-N	310.426	3.722	0	50	DHAA	
C[C@H](Cc1ccsc1)NC(=O)Nc1ccc2c(c1)COC2	92168814	ZWEIGXJXJMCDHQ-LLVKDONJSA-N	302.399	3.531	0	50	DHAA	
Cc1ccc(C)c(C(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)c1	95387047	KPZRUWPRODRHDC-GOSISDBHSA-N	323.436	3.501	0	50	DHAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C3CCCC3)[C@H]2C1=O	101127827	OMWHWNXMGRTOLH-ILRDRHFLSA-N	319.404	3.787	0	50	DHAA	
C[C@@H]1CCC[C@@H]1NC(=O)Nc1nc(-c2ccccc2)ns1	170621650	LFHLAOFUSPUSMD-PWSUYJOCSA-N	302.403	3.515	0	50	DHAA	
CCc1ccc([C@@H](COC)NCc2nc3cc(F)ccc3o2)o1	184817943	OLMLJLQRLGJPNA-CQSZACIVSA-N	318.348	3.600	0	50	DHAA	
C[C@H](C(=O)N(C)CCC1CCOCC1)c1ccc(Cl)cc1	222942753	WYTROSVEWYXELH-ZDUSSCGKSA-N	309.837	3.719	0	50	DHAA	
C[C@@H]1CCC[C@@H](C(=O)Nc2c[nH]nc2-c2ccccc2F)C1	225746737	CHOFGFJSKMKTLN-VXGBXAGGSA-N	301.365	3.981	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1C[C@@H](C)[C@H]1c1ccccc1	245587534	FGDSEMCPTLCSKP-VPZZIHKRSA-N	311.429	3.740	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@H](C)c1nc(C2(N)CCC2)no1	262017276	VTJLSPSNBKZETF-SNVBAGLBSA-N	307.781	3.509	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2ccc[nH]2)n[nH]1	263618741	VHOMHYIXEXATSY-UHFFFAOYSA-N	320.274	3.676	0	50	DHAA	
O=S(=O)(Cc1cnoc1C1CC1)[C@@H]1CCCc2ccccc21	278697620	ZZOLUFAUXPHPQO-MRXNPFEDSA-N	317.410	3.544	0	50	DHAA	
O=C(NCc1ccnc(C(F)(F)F)c1)C1(C2CCC2)CCC1	456047434	QAUCWPAYRGCAPR-UHFFFAOYSA-N	312.335	3.687	0	50	DHAA	
CC(C)c1cccc(O[C@H](C)C(=O)N2CC(C)(C)OC[C@@H]2C)c1	622555109	OGIUDGWAEAGVGP-LSDHHAIUSA-N	319.445	3.603	0	50	DHAA	
CCCn1nc(Cc2cccnc2)nc1C1(c2ccccc2)CC1	823033129	QPPLVJBDAOAHJZ-UHFFFAOYSA-N	318.424	3.754	0	50	DHAA	
CN(Cc1ccon1)C(=O)c1ccc(-c2cccc(F)c2)cc1	826618778	ABACAFDYKRINCT-UHFFFAOYSA-N	310.328	3.753	0	50	DHAA	
c1ccc2c(c1)OCC[C@@H]2c1noc(-c2onc3c2CCCC3)n1	904004926	VBXJCOXAXHQAMV-LBPRGKRZSA-N	323.352	3.518	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(Cc1cccc(O)c1Cl)C2	1704341205	RBYLHQLKEFWYTK-WBVHZDCISA-N	309.837	3.827	0	50	DHAA	
CC1(C)CC(NC(=O)c2ccc3ccccc3c2)CC(C)(C)N1	191612	TUYHDNBKCQTNLN-UHFFFAOYSA-N	310.441	3.879	0	50	DHAA	
O=C(c1cccc2ccccc12)n1c(=O)sc2ccccc21	404858	OWVVJBFZUWEDEP-UHFFFAOYSA-N	305.358	3.905	0	50	DHAA	
CC[C@H](C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1	442236	ALBQZYAZTFCRIO-IBGZPJMESA-N	308.425	3.529	0	50	DHAA	
C[C@@H](NC(=O)CCC(=O)N[C@H](C)c1ccccc1)c1ccccc1	1794707	ZIOLALPBWHSEBJ-HZPDHXFCSA-N	324.424	3.521	0	50	DHAA	
CCCCC1CCC(C(=O)N2C(=O)C(=O)c3ccccc32)CC1	2837278	VRHGEGRNXGCGCV-UHFFFAOYSA-N	313.397	3.739	0	50	DHAA	
Cc1cc(OC(F)F)ccc1NC(=O)c1ccc(Cl)nc1	6527812	MHFKUFYXEJKVRY-UHFFFAOYSA-N	312.703	3.897	0	50	DHAA	
COc1ccc(OC)c(CNCCc2ccc(Cl)cc2)c1	19720926	OQTNPYZEYWWQLA-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
Cc1ccc(CN2CCC(C(=O)NC3CCCCC3)CC2)cc1	20102901	GVSOICCNHVKRLM-UHFFFAOYSA-N	314.473	3.656	0	50	DHAA	
O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1cccs1	36358230	QLUNOUCNXAUVLB-UHFFFAOYSA-N	311.288	3.896	0	50	DHAA	
c1ccc(C(Cc2noc([C@H]3CCOC3)n2)c2ccccc2)cc1	43139828	FXWKLTGCOOJUCR-KRWDZBQOSA-N	320.392	3.948	0	50	DHAA	
O=C(O)c1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1	44672148	XYVZCWIBFHZVES-UHFFFAOYSA-N	312.756	3.950	0	50	DHAA	
Cc1ccc(NC(=O)c2ccccc2)c(NC(=O)c2ccc[nH]2)c1	55091060	RDOAXXNDAUSHTN-UHFFFAOYSA-N	319.364	3.828	0	50	DHAA	
Cc1c(CCn2cnnc2)c2ccccc2n1Cc1ccccc1	65423045	QRFGLSFCMNGLHJ-UHFFFAOYSA-N	316.408	3.832	0	50	DHAA	
CSCc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)o1	72463708	XFVHNZBGMYSSNF-CQSZACIVSA-N	302.399	3.515	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2Nc1nc2c(s1)c(C)nn2C	95505977	KRLNSIGRBHMTIF-VIFPVBQESA-N	319.459	3.593	0	50	DHAA	
CCCOc1ccccc1CNc1nccc(-c2ccccn2)n1	97819604	UIUCQDKIHZNAJS-UHFFFAOYSA-N	320.396	3.940	0	50	DHAA	
Cc1cccc(N(C)C(=O)CSc2ccc3c(c2)CCC3)n1	118666865	UTIWCXLRZTYXEG-UHFFFAOYSA-N	312.438	3.634	0	50	DHAA	
CCN(C(=O)c1cc(C)cc(Br)c1)c1cccnc1	131072967	KHSHTEQPVMXNJW-UHFFFAOYSA-N	319.202	3.819	0	50	DHAA	
CCCNc1nc(Sc2nnc(C)s2)c2ccccc2n1	150253472	CWGPPZVETAQJLA-UHFFFAOYSA-N	317.443	3.763	0	50	DHAA	
Cc1nc(O)ccc1C(=O)N1CCC[C@H](c2ccccc2)CC1	156363922	CKXRALYHTRTOQG-INIZCTEOSA-N	310.397	3.506	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1csc([C@H]2CCCO2)n1	157833950	IIPZGTZAVIXRLJ-GFCCVEGCSA-N	310.325	3.525	0	50	DHAA	
Cc1ccc(-c2ncc(CNCCCCCCC(=O)O)s2)o1	170612889	HEAVCUKUZADLIJ-UHFFFAOYSA-N	322.430	3.836	0	50	DHAA	
CC(C)(C)C1CCN(C(=O)c2csc([C@H]3CCCO3)n2)CC1	178927535	YGKWMUZBOWEWIE-CQSZACIVSA-N	322.474	3.893	0	50	DHAA	
C[C@H](NC(=O)c1ccc(-c2ccco2)cc1)c1nc(C2CC2)no1	223844353	LTOLANXUESLHCS-NSHDSACASA-N	323.352	3.698	0	50	DHAA	
C[C@]1(C(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)CC1(Cl)Cl	242087986	WAVOJQDVZNVMIU-PWBIQZBHSA-N	302.245	3.511	0	50	DHAA	
COCC1(CNC(=O)N[C@@H](C)c2ccc(Cl)cc2)CCC1	336954023	SURNHRDZIKKPDF-LBPRGKRZSA-N	310.825	3.517	0	50	DHAA	
Oc1nc(-c2ccncn2)nc2sc(-c3ccccc3)cc12	345373904	RATKKXSEXSRTBW-UHFFFAOYSA-N	306.350	3.521	0	50	DHAA	
CCCC1(CNC(=O)N2CC(Oc3ccccc3F)C2)CCC1	534592141	ACSOUWLUFUNBOC-UHFFFAOYSA-N	320.408	3.569	0	50	DHAA	
O=C(O)c1ccoc1CN1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21	652416148	KNXOBSLITUMZFE-OIISXLGYSA-N	311.381	3.746	0	50	DHAA	
Cc1nc([C@H]2CCCN2c2ccnc(-c3ccccc3)n2)[nH]c1C	895193931	WNHZLEFNTJOAJX-MRXNPFEDSA-N	319.412	3.825	0	50	DHAA	
CC(C)/C=C(\CN1CCC[C@@H](CCC(N)=O)C1)c1ccccc1	952974203	TUDKAYYYJXDBBV-AMRJIULGSA-N	314.473	3.704	0	50	DHAA	
Cc1c(-c2ccccc2)noc1NC(=O)c1cc(C2CC2)no1	1506401873	GJPLAFLCPFQIOH-UHFFFAOYSA-N	309.325	3.768	0	50	DHAA	
Oc1cccc(CC[C@H]2CCCCN2Cc2cncs2)c1	1506402106	MFHUMWUWJXQJLX-OAHLLOKOSA-N	302.443	3.836	0	50	DHAA	
Cc1nn(C)c(NC(=O)c2ncoc2C(C)C)c1-c1ccccc1	1529189530	QKXGVVFCLVVURE-UHFFFAOYSA-N	324.384	3.759	0	50	DHAA	
c1ccc2c(c1)CCCC[C@@H]2CNCc1ccn2ccnc2c1	2325858663	WLRCSGSDORACPY-GOSISDBHSA-N	305.425	3.934	0	50	DHAA	
O=C(Nc1ccccc1C(=O)N1CCCC1)Oc1ccccc1	177902	GQPGRJMHFDMFTK-UHFFFAOYSA-N	310.353	3.534	0	50	DHAA	
COc1ccc(NC(=O)c2cc(Cl)ccc2OC)c(OC)c1	442316	DUWVONVQYZGGOD-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
COc1ccc(-n2nc(-c3ccc(C)cc3)cc2C(=O)O)cc1	732381	APXNIBIUDANBPF-UHFFFAOYSA-N	308.337	3.555	0	50	DHAA	
CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCO2)c1ccccc1	4749909	CAARJBVRQMMMRU-CZUORRHYSA-N	311.381	3.786	0	50	DHAA	
CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccccc1	6700750	KINAVDYUHOZJST-UHFFFAOYSA-N	321.380	3.787	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccccc2Cl)c(C)c1	6702915	VCGKXTZKWLRHEA-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
Cc1cc(C(=O)O)c(NC(=S)Nc2ccc(F)cc2)s1	6825619	HEZGDMCLXNUSQP-UHFFFAOYSA-N	310.375	3.703	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)NCc2ccc(C(=O)O)cc2)cc1	13091800	IAIHUFPLLGSWNY-UHFFFAOYSA-N	311.381	3.612	0	50	DHAA	
Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c(C)cc1Cl	17991906	CTNGSRLNFDOOAO-PHIMTYICSA-N	315.866	3.623	0	50	DHAA	
CCOc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1O	20026918	OHBCISQEXWYBDA-UHFFFAOYSA-N	309.321	3.704	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cc(C(N)=O)c(Cl)cc1Cl	22135295	NZFYTPZHELJBPO-UHFFFAOYSA-N	323.179	3.653	0	50	DHAA	
CC1=C(Cc2cn([C@H](C)c3ccncn3)nn2)C(C)(C)CCC1	67491079	CYHUISDIELGYFH-CQSZACIVSA-N	311.433	3.747	0	50	DHAA	
COc1cc(NCc2cccnc2Oc2ccccc2C)ncn1	67713353	QDQXFRYFOWFTDM-UHFFFAOYSA-N	322.368	3.593	0	50	DHAA	
CN(Cc1cccnc1)Cc1csc(-c2cccs2)n1	72469630	WIXSHWVCDUHHPY-UHFFFAOYSA-N	301.440	3.899	0	50	DHAA	
CC(=O)c1cnc(NC(=O)c2cc3c(s2)CC[C@@H](C)C3)s1	118631208	PZBNJOPLKCBBNH-MRVPVSSYSA-N	320.439	3.784	0	50	DHAA	
C[C@H](C[C@H](O)c1ccco1)NC1CC(c2ccc(F)cc2)C1	128085700	WWDJGBZWGWABDQ-SGTUBPSTSA-N	303.377	3.767	0	50	DHAA	
C[C@H]1CCCC[C@H]1OCC(=O)Nc1nccc2sccc12	162683135	VITLAYKBCKTBDV-WCQYABFASA-N	304.415	3.830	0	50	DHAA	
C[C@@H](C1CC1)N(C)Cc1nnc(-c2cc3c(s2)CCCC3)o1	192906404	FUWWERKIUMNCGG-NSHDSACASA-N	317.458	3.907	0	50	DHAA	
CC(C)c1cccc(CNC(=O)c2ncoc2C(F)(F)F)c1	613620019	FNMDZFCIILKVQE-UHFFFAOYSA-N	312.291	3.747	0	50	DHAA	
Cc1ccc(N(C)C(=O)c2cc(Cl)nc(C3CC3)c2)nc1	847052697	LZRPVYLTZOFZRP-UHFFFAOYSA-N	301.777	3.592	0	50	DHAA	
Cc1ccc(NC(=O)C2CCCC2)cc1NC(=O)C1(C)CC1	952991045	OILKZFCHRUTLDO-UHFFFAOYSA-N	300.402	3.862	0	50	DHAA	
CC1(C)CCC(C)(NC(=O)c2cnc(C(C)(C)C)nc2)CC1	1438476577	DYIUHIOMMWRPES-UHFFFAOYSA-N	303.450	3.863	0	50	DHAA	
COC(=O)c1c(-c2ccccc2)oc2cccc(Cl)c2c1=O	1776005704	FVFVOILYWMTEST-UHFFFAOYSA-N	314.724	3.900	0	50	DHAA	
Cc1ccc2cc(NC(=O)c3cc4cccnc4[nH]3)ccc2n1	1875348117	XWJDJWDRYKTJJI-UHFFFAOYSA-N	302.337	3.672	0	50	DHAA	
CC(C)[C@H](NCc1ccn2ncnc2c1)c1ccc(Cl)cc1	2325771750	NNNVWXMPIQAIIK-KRWDZBQOSA-N	314.820	3.870	0	50	DHAA	
Cc1conc1C1CN(Cc2ccc(-c3ccncc3)cc2)C1	2325784308	SHDYWBGQQMRKFR-UHFFFAOYSA-N	305.381	3.644	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)N1CCCCCC1	236604	ZBAQSIOUHPHOPX-UHFFFAOYSA-N	302.201	3.775	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N(C)c3ccccc3)no2)cc1	423634	COVRVPALEIFEAS-UHFFFAOYSA-N	308.337	3.627	0	50	DHAA	
Cc1ccc(NC(=O)Cc2ccccc2)cc1Br	471614	AQMSHNCEICYIHF-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
OC1=NC(=S)S/C1=C/c1cccn1-c1ccc(O)cc1	1235381	USDJBYVGAHHJJR-XYOKQWHBSA-N	302.380	3.512	0	50	DHAA	
CCOc1ccc(C(=O)NCc2ccc(-n3cccc3)cc2)cc1	4709406	TUHYRTKYOMYTSP-UHFFFAOYSA-N	320.392	3.806	0	50	DHAA	
O=C(Nc1ccccc1Cl)Nc1cccc2nsnc12	4722343	SJUYDROOOFMMHL-UHFFFAOYSA-N	304.762	3.989	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1C	4750576	ZVNJZULZTKDSDS-CQSZACIVSA-N	311.381	3.566	0	50	DHAA	
Cc1cc(C)n2cc(-c3ccc(Cl)cc3)c(C(=O)O)c2n1	5212305	JBQMLOWLXLEWKA-UHFFFAOYSA-N	300.745	3.970	0	50	DHAA	
Cc1ccc(OCCSc2nnc3[nH]c4ccccc4n23)cc1	6431910	SYXQVUSWEMSKQZ-UHFFFAOYSA-N	324.409	3.690	0	50	DHAA	
O=C(Nc1ccon1)Nc1ccc(Br)cc1Cl	6727195	FTIOHUVTIHTJBK-UHFFFAOYSA-N	316.542	3.735	0	50	DHAA	
COc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c1OC	6742574	QVSRKHSOKBRHHW-CQSZACIVSA-N	313.397	3.812	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)no2)cc1	6872452	HREWLGLYXYFLNQ-UHFFFAOYSA-N	312.300	3.742	0	50	DHAA	
CN(Cc1nc(Cc2ccccc2F)no1)C1CCCCC1	12058303	ZFHJWCYXLOTWML-UHFFFAOYSA-N	303.381	3.564	0	50	DHAA	
CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)Nc1nccs1	13326200	ZJPYWOPYVOLESI-LLVKDONJSA-N	310.806	3.901	0	50	DHAA	
CCCCN(Cc1ccccc1F)C(=O)CCn1nccc1C	55568824	ZVNVWZZIAXHKQZ-UHFFFAOYSA-N	317.408	3.550	0	50	DHAA	
Cc1ccc(F)c(CN2CCC3(CCCN(C)CC3)CC2)c1	67756703	XJILJBVFNIBMEZ-UHFFFAOYSA-N	304.453	3.832	0	50	DHAA	
Cc1ccc(-c2nccn2[C@@H](C)c2nc(-c3ccccn3)no2)o1	71762012	DKYQFZXPNVUCJY-LBPRGKRZSA-N	321.340	3.506	0	50	DHAA	
Cc1ccc(SCc2cc(=O)n3c(nc4ccccc43)[nH]2)cc1	100791332	OTUWOZKYIZXGKM-UHFFFAOYSA-N	321.405	3.777	0	50	DHAA	
CCc1cc(C)c(C(=O)N2C[C@@H]3CCCN3Cc3ccccc32)o1	151117061	GFBLVIOBODXNRG-INIZCTEOSA-N	324.424	3.775	0	50	DHAA	
COCc1nc(C)cc(N2CCC[C@@]2(C)Cc2ccccc2)n1	170596918	KSWSPGDNOMTVCO-IBGZPJMESA-N	311.429	3.533	0	50	DHAA	
Cc1cc(CNCC2(O)CCCCC2)cc(C)c1OC(F)F	170618714	CWCWGXIVIWMIEA-UHFFFAOYSA-N	313.388	3.690	0	50	DHAA	
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@H]1CCC[C@H](O)C1	220029166	UPXZJNWBRNURNT-PMACEKPBSA-N	323.436	3.863	0	50	DHAA	
CC(C)[C@H](C(=O)N[C@H](C)CCc1ccccc1)c1cccnc1	225490563	HOSADUVULRWIBB-APWZRJJASA-N	310.441	3.959	0	50	DHAA	
Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)NC1CCC1	281364976	QHKYDVUTMMGTDJ-UHFFFAOYSA-N	304.781	3.508	0	50	DHAA	
CSCc1ccc(C(=O)N[C@@H](c2ncccc2C)C2CC2)o1	299778341	MLQOQIHJPBXVPM-MRXNPFEDSA-N	316.426	3.727	0	50	DHAA	
C[C@H](CN1CCCCCC1)NCc1coc(-c2ccccc2)n1	479606080	XUBOIPNLHXSMHL-MRXNPFEDSA-N	313.445	3.696	0	50	DHAA	
CC(C)[C@@H](NC(=O)N1CCc2ccccc2C1)c1cccnc1	534673822	WSYCCNGEYOHWAJ-GOSISDBHSA-N	309.413	3.547	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)c2cccc3scnc23)c1	1353402131	OXWAYIDMYAWOLF-NSHDSACASA-N	312.394	3.796	0	50	DHAA	
CN(Cc1cc(-c2ccccn2)no1)c1nc2ccccc2s1	1529114688	SMFMCUUPZJJLOW-UHFFFAOYSA-N	322.393	3.983	0	50	DHAA	
CCSCc1nnc2sc(CCCc3ccccc3)nn12	1775972125	GZMRWRTTZUENJS-UHFFFAOYSA-N	318.471	3.614	0	50	DHAA	
O=C(Nc1ccccc1Cl)[C@@H]1CC(c2ccc(F)cc2)=NO1	1875346260	XXOMALWVPYSWNJ-HNNXBMFYSA-N	318.735	3.611	0	50	DHAA	
Fc1ccccc1-c1cccc(CN2CC[C@@H](n3cncn3)C2)c1	2325743469	WBKCFANROQYKHG-QGZVFWFLSA-N	322.387	3.531	0	50	DHAA	
Cc1ccccc1C[C@H](CO)N[C@@H](C)c1cccc2cccnc12	2325773812	HPHQJHRSAQNULG-QFBILLFUSA-N	320.436	3.797	0	50	DHAA	
COC(=O)c1ccc(Nc2ncnc3sc(C)c(C)c23)cc1	250292	HAGFDAQNTXZVAT-UHFFFAOYSA-N	313.382	3.838	0	50	DHAA	
COc1ccc(OC)c(NC(=O)Nc2c(C)cccc2C)c1	397663	CVJJOVIHABYMFI-UHFFFAOYSA-N	300.358	3.965	0	50	DHAA	
CCNC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12	445783	ZPEGYIMPLMHOAU-UHFFFAOYSA-N	306.365	3.660	0	50	DHAA	
Cc1ccc(CC(=O)Nc2cccc(Br)c2)cc1	465365	RMSNZRLRZZGTST-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
Cc1ccc2nc(-c3ccc(N4C(=O)CCC4=O)cc3)sc2c1	473214	QBOVMUGOUSNISU-UHFFFAOYSA-N	322.389	3.925	0	50	DHAA	
CCSc1ccc(NC(=O)COc2ccccc2OC)cc1	1141044	BFDOEPJZKNDZGI-UHFFFAOYSA-N	317.410	3.825	0	50	DHAA	
C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	4097876	DNJVYWXIDISQRD-HWUKTEKMSA-N	316.441	3.639	0	50	DHAA	endogenous,in-man
C[C@@H]1CN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C[C@@H](C)O1	4589535	VZIYGZNKPNNMAY-ARHDRIAESA-N	321.420	3.863	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](C(=O)O)C1	4902182	BLAIRZLICJJZPO-HOTGVXAUSA-N	301.386	3.689	0	50	DHAA	
Cc1ccc(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	5047606	OHVJEMUIVAFBTE-UHFFFAOYSA-N	320.502	3.513	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1C	6729866	VQNWPLYRMSGEOU-UHFFFAOYSA-N	315.461	3.786	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1nc2c(C)cccc2s1	8011295	XZGLTRRSNZPKIU-UHFFFAOYSA-N	301.371	3.716	0	50	DHAA	
CC(C)CC(=O)N[C@@H]1CCCc2nc(-c3ccccc3)ncc21	12711454	FREUJUUXBOGLBC-MRXNPFEDSA-N	309.413	3.683	0	50	DHAA	
Cc1ccc2cc(CNCCc3ccccc3)c(N(C)C)nc2c1	14979808	AZRDMBNHHROICX-UHFFFAOYSA-N	319.452	3.942	0	50	DHAA	
CN(Cc1nc(CC2CC2)no1)Cc1cc2ccccc2s1	20774948	LCRJBSGLIDLECG-UHFFFAOYSA-N	313.426	3.869	0	50	DHAA	
CC(C)[C@H](C)N(Cc1ccco1)Cc1ccccc1OCCO	55054158	VWXMUAOGVDTOGB-INIZCTEOSA-N	317.429	3.697	0	50	DHAA	
CN(Cc1ccccc1CN1CCCC1)C1CCSCC1	65526013	NEXBPOIJQCJQLF-UHFFFAOYSA-N	304.503	3.610	0	50	DHAA	
CCc1nn(-c2ccccc2)c(NC(=O)c2[nH]c(C)cc2C)c1C	67834046	MBXSWZFCTNJYSS-UHFFFAOYSA-N	322.412	3.940	0	50	DHAA	
Cc1[nH]c2c(CNC(=O)Cc3ccccc3)cc(F)cc2c1C	67846899	AIEOGLIGXLGPQR-UHFFFAOYSA-N	310.372	3.783	0	50	DHAA	
CC(C)(O)CCc1ccc(C(=O)N2CC[C@@H]2c2ccccc2)cc1	72480196	WREOXQHDQJAXCW-LJQANCHMSA-N	323.436	3.977	0	50	DHAA	
CC(C)n1cc(C(=O)NC[C@]2(c3ccccc3)CC2(C)C)cn1	77504793	RUJRUOVVAQCUKG-IBGZPJMESA-N	311.429	3.562	0	50	DHAA	
O=C(Nc1ccccc1C1CC1)N1CC[C@](O)(c2ccccc2)C1	96153255	VCIPFFRVYFDBKH-HXUWFJFHSA-N	322.408	3.689	0	50	DHAA	
OCC[C@H]1CCCN1Cc1cccc(OCc2ccccc2)c1	97604097	GRYGUFOCZCHHHR-LJQANCHMSA-N	311.425	3.612	0	50	DHAA	
O=C(c1c(O)cccc1F)N1CCC[C@H](c2ccccc2)CC1	122850741	KTNOBZBBXLPYTF-HNNXBMFYSA-N	313.372	3.941	0	50	DHAA	
Fc1ccc2c(c1)[C@@H](NCc1ccc(OCC3CC3)nc1)CC2	131350252	MEIIKZWKCYODKH-SFHVURJKSA-N	312.388	3.787	0	50	DHAA	
O=C(Nc1c[nH]nc1-c1ccccc1)c1ccc2ncsc2c1	179735510	AAFRNEUYUQNBHR-UHFFFAOYSA-N	320.377	3.939	0	50	DHAA	
CC(C)(C)c1csc(CNC(=O)c2cccn2C2CC2)n1	181596759	LYMVQEHRWNDVKD-UHFFFAOYSA-N	303.431	3.507	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(Br)c(C=O)c1	223862321	PRVBGCSSVSRPCM-UHFFFAOYSA-N	300.152	3.609	0	50	DHAA	
CCN(CCCO[C@@H]1CCCCO1)[C@H](C)c1cccc(O)c1	225397330	FIEPZQXAIFSRSQ-CRAIPNDOSA-N	307.434	3.708	0	50	DHAA	
Cc1ccc(CNC(=O)COc2ccc3[nH]c(C)c(C)c3c2)cc1	225452025	RRRCUVDTRXOABH-UHFFFAOYSA-N	322.408	3.788	0	50	DHAA	
CC(C)c1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1	252669558	HWTXWALTBDBCNM-UHFFFAOYSA-N	320.417	3.580	0	50	DHAA	
C[C@H]1CC(c2noc([C@@H](C)NC(=O)c3ccoc3)n2)C[C@H](C)C1	274066686	QKZCVMYPWYTUKB-IJLUTSLNSA-N	317.389	3.693	0	50	DHAA	
Cc1noc(C)c1C[C@H](C)N[C@@H]1CCCc2ccc(O)cc21	281079670	UKGIOHPLXAHYLP-BBATYDOGSA-N	300.402	3.595	0	50	DHAA	
Cn1cnc(C(=O)Nc2ccc(F)cc2-c2ccc(F)cc2)c1	366511108	ISTDRZVLOWVALO-UHFFFAOYSA-N	313.307	3.618	0	50	DHAA	
Cc1cc(NC(=O)[C@](C)(CC(=O)O)c2ccc(F)cc2)cs1	634948554	QVQFMWFQJKOHOD-MRXNPFEDSA-N	321.373	3.567	0	50	DHAA	
Cc1cccc(SC2CCN(c3nnc(C)s3)CC2)c1	670468765	NWMRSTXLXCSDKV-UHFFFAOYSA-N	305.472	3.916	0	50	DHAA	
Cc1noc(C(C)C)c1NC(=O)NCCc1cc(F)cc(F)c1	932870497	KGZXNNMVKRFXEV-UHFFFAOYSA-N	323.343	3.749	0	50	DHAA	
COc1cccc(-c2nccn2-c2ccc3ncn(C)c3c2)c1F	1772819586	PMWNKWNHRHHFKK-UHFFFAOYSA-N	322.343	3.574	0	50	DHAA	
Cc1ccc2oc(N3CCC(Cc4ccc(O)nc4)CC3)nc2c1	1775980384	ADFSTJIRNQUACR-UHFFFAOYSA-N	323.396	3.696	0	50	DHAA	
CCSCc1nnc2sc([C@@H](C)Oc3ccccc3)nn12	1776111043	POKKZUDFSVHYPR-SNVBAGLBSA-N	320.443	3.579	0	50	DHAA	
Cc1ccc2c(c1)c1c(n2C[C@@H]2COC(C)(C)O2)C(=O)CCC1	241776	NKNDIVVMNHNKRM-CYBMUJFWSA-N	313.397	3.620	0	50	DHAA	
Cc1cccc(-n2c(C(F)(F)F)nc3ccccc3c2=O)c1	287772	XJRZLWUEKSFYPS-UHFFFAOYSA-N	304.271	3.713	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(OC)c(Cl)c1	467007	PHXQBVSTCXZDMQ-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COc1ccc(-c2cc(C(F)F)n3nc(C)cc3n2)cc1OC	2784038	FHXLECZHKQDNQU-UHFFFAOYSA-N	319.311	3.660	0	50	DHAA	
CN(C)CCCNc1nnc(Cc2ccccc2)c2ccccc12	3041298	NRVCLFHBJAVGCB-UHFFFAOYSA-N	320.440	3.584	0	50	DHAA	
COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1Cl	3602904	OWMXWFXYNXQSPM-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
O=C(NCCOc1ccccc1F)C12CC3CC(CC(C3)C1)C2	4845004	ITNLBDPUGNGUPI-UHFFFAOYSA-N	317.404	3.537	0	50	DHAA	
Cc1cccc(N[C@]2(c3ccccc3)OC(=O)c3ccccc32)n1	4984891	PFWZAKSDNXTWPO-HXUWFJFHSA-N	316.360	3.874	0	50	DHAA	
O[C@@H](CNC1CCCC1)COc1ccc(-c2ccccc2)cc1	5051369	PJTXCMBEHDWJMJ-IBGZPJMESA-N	311.425	3.626	0	50	DHAA	
CCC[C@H](NC(=S)c1ccccc1)n1nnc2ccccc21	5311055	XMNHLQWCCIQFHI-MRXNPFEDSA-N	310.426	3.695	0	50	DHAA	
Cc1c(C)n(-c2ccccn2)c2ncnc(NCc3ccco3)c12	6672447	PIFNPYCGDCXAEL-UHFFFAOYSA-N	319.368	3.637	0	50	DHAA	
O=C(NCc1ccccn1)c1cc2c(ccc3ccccc32)o1	6703262	XGIRGOSFIFVMJO-UHFFFAOYSA-N	302.333	3.911	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1	6703684	SUCXSJUHPMETBE-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
CC[C@H](CO)NCc1ccc(OCc2ccccc2)c(Cl)c1	10474353	KSZZCOCKBIZBTQ-MRXNPFEDSA-N	319.832	3.780	0	50	DHAA	
CN(C)CCCOc1c(-c2ccccc2)oc2ccccc2c1=O	12000386	JYKJBFQSTUVZCU-UHFFFAOYSA-N	323.392	3.791	0	50	DHAA	
Clc1cc(Cl)c(OCCCN2CCOCC2)c(Cl)c1	19770629	PAPZIWNAKGZJFD-UHFFFAOYSA-N	324.635	3.748	0	50	DHAA	
CC(C)c1nn(C)c2nc(-c3ccc(C(F)(F)F)nc3)[nH]c12	20821289	PJZKCBAPHLQEPX-UHFFFAOYSA-N	309.295	3.501	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1C	36566182	SLKRKKPQIBEYQI-UHFFFAOYSA-N	303.406	3.798	0	50	DHAA	
O=C(Cc1cscn1)N(Cc1ccsc1)C1CCCC1	96162517	GRXDYTLRJIMNAB-UHFFFAOYSA-N	306.456	3.719	0	50	DHAA	
CCOc1ccc([C@H]2C=C(c3ccccc3)Nc3ncnn32)cc1	100859336	ORECIPHQWAIKFJ-GOSISDBHSA-N	318.380	3.733	0	50	DHAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC21OCCO1	105364335	TWYONAIDRKGWBX-HCXYKTFWSA-N	314.425	3.991	0	50	DHAA	biogenic
CCC[C@H](C(=O)Nc1ccc(-n2cnnc2)cc1)c1ccccc1	170614386	LAGOVXUNTHMDBX-SFHVURJKSA-N	320.396	3.790	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1ncn(C2CCCCC2)n1	182703192	CJXIKESJJVQQBC-UHFFFAOYSA-N	312.417	3.745	0	50	DHAA	
CCOc1cccc2[nH]cc(CC(=O)N(CC)C3CCCC3)c12	188125613	KXJOURDCBLZICI-UHFFFAOYSA-N	314.429	3.900	0	50	DHAA	
Cc1cc(C)n(CCCN2CC=C(c3ccc(F)cc3)CC2)n1	200547929	YIRGNDPBKRZWKU-UHFFFAOYSA-N	313.420	3.818	0	50	DHAA	
COc1cc(OC)c(CN2CCC(F)(F)CC2)cc1Cl	215291260	UIECIBYJVOQVJW-UHFFFAOYSA-N	305.752	3.588	0	50	DHAA	
CC(C)c1nc(CN2CCC([C@H](O)c3cccs3)CC2)co1	215750226	AOOMNCLKMVYATK-INIZCTEOSA-N	320.458	3.805	0	50	DHAA	
C[C@@H]1CCC[C@H](C(=O)N2CC[C@@H](n3ncc4ccccc43)C2)C1	222250443	PNVNXGUXURAUPR-HLLBOEOZSA-N	311.429	3.636	0	50	DHAA	
Cc1nc([C@H](C)N2C[C@H](C)[C@@H](O)C2)oc1-c1ccc(Cl)cc1	239637038	BIJMNULQGKGOPZ-WBIUFABUSA-N	320.820	3.677	0	50	DHAA	
Cc1ccc(OC(=O)Nc2ccc(Br)cn2)cc1	240816380	BCFLKURKPITILB-UHFFFAOYSA-N	307.147	3.763	0	50	DHAA	
Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cc(C4CC4)on3)C2)cc1	241316830	LVFQBATXMUKHCW-CZUORRHYSA-N	310.397	3.879	0	50	DHAA	
CC(C)[C@@H]1OCC[C@H]1c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	252509733	YUMGVBOBJHJBND-RFGFWPKPSA-N	308.422	3.517	0	50	DHAA	
CC(C)N(C(=O)Cc1cccnc1)c1cnc2ccccc2c1	253426181	GCCULGDTMHWNPZ-UHFFFAOYSA-N	305.381	3.614	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)c2nncn2C2CCCC2)sc1C	426369132	GKPWPIJZECUONW-LLVKDONJSA-N	318.446	3.563	0	50	DHAA	
Oc1ccc(-c2nc(O)c3cc(-c4ccccc4)sc3n2)nc1	427469202	KSHXCNJMMMQKEE-UHFFFAOYSA-N	321.361	3.832	0	50	DHAA	
Cc1cc(CN)cc(NC(=O)Cc2ccc3c(c2)CCCC3)c1	457376416	MHRGTBKXKMTZFO-UHFFFAOYSA-N	308.425	3.514	0	50	DHAA	
C[C@H](NCc1cc(O)nc(C2CC2)n1)c1ccccc1Cl	459346246	JBCWUYNDRHDQOB-JTQLQIEISA-N	303.793	3.564	0	50	DHAA	
C[C@@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)C1CC1	920057752	ZIVYZPBLTVSVRU-ZDUSSCGKSA-N	304.397	3.572	0	50	DHAA	
Cc1ccsc1CN[C@H]1CCCN(Cc2cccc(O)c2)C1	952981771	IPDBCWKCKJDFDB-INIZCTEOSA-N	316.470	3.516	0	50	DHAA	
C[C@@H]1CCCC[C@H]1CC(=O)NCc1nc2cnccc2s1	1154663440	FFPBQUADYURRAR-NEPJUHHUSA-N	303.431	3.524	0	50	DHAA	
CCc1ccc(NC(=O)N2[C@H]3CC[C@H]2c2cncnc2C3)cc1C	1465943678	XXOMIPUELVCZFG-YJBOKZPZSA-N	322.412	3.641	0	50	DHAA	
COCCC[C@H]1CCCCN1C1CCN(C2CCCC2)CC1	1506419054	XUUDPKADMLNEEV-GOSISDBHSA-N	308.510	3.675	0	50	DHAA	
COCC[C@H]1CCCN(c2cc(C)c3ccc(F)cc3n2)C1	1506425665	GRWAVNKNJZKANE-CQSZACIVSA-N	302.393	3.935	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2cccc(C)c2F)C[C@@H](C2CC2)O1	1616125793	LMLUYMGJURUZEG-RDJZCZTQSA-N	319.420	3.944	0	50	DHAA	
COc1sccc1C(=O)N1CCSc2ccccc2C1	1875278268	MLLXPHBDSACGNS-UHFFFAOYSA-N	305.424	3.505	0	50	DHAA	
O=C(N[C@@H]1CC[C@H]2CC[C@H]1O2)c1cc(C2CC2)nc2ccccc12	1875299551	OOAIUSZORICNPL-BOFPYLFWSA-N	322.408	3.552	0	50	DHAA	
COc1ccc(-c2cc(C)c(C(=O)O)c(C)n2)c2cccnc12	2100537074	HUCPLKJRHMLXIL-UHFFFAOYSA-N	308.337	3.620	0	50	DHAA	
C[C@@]1(CSc2ncc3c(n2)CCCC3=O)CCCC1(F)F	2325802861	BSJJXJLQVYXVHL-AWEZNQCLSA-N	312.385	3.913	0	50	DHAA	
O=C(NCC[C@@H]1CCC[C@@H]2C[C@H]12)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3	2325880185	XYVGQFIMDCZQEW-MUDJUHDTSA-N	316.489	3.937	0	50	DHAA	
Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1	2147499	YDXCOSHFROJGBH-UHFFFAOYSA-N	305.377	3.957	0	50	DHAA	
Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)C[C@H](c1cccs1)C2	2499109	SGRJCCAQTQWZDV-LLVKDONJSA-N	317.410	3.863	0	50	DHAA	
COC(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC	2772554	KQBOXIPFZFITRZ-UHFFFAOYSA-N	309.318	3.519	0	50	DHAA	
O=C(O)c1ccn(CSc2cc(Cl)ccc2Cl)n1	2786162	NEHNOEMDKHXERX-UHFFFAOYSA-N	303.170	3.638	0	50	DHAA	
Cc1cc(Cl)cc(Cl)c1OCC(=O)NCc1ccco1	2970768	LLZGEIHNFCBNLX-UHFFFAOYSA-N	314.168	3.590	0	50	DHAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(F)c(F)c1)CC2=O	4720646	DBJBTEZSUFMLON-SJORKVTESA-N	307.340	3.689	0	50	DHAA	
Cc1ccc(C(=O)NN2CCc3cc4ccc(C)cc4nc32)cc1	4865731	BPGISOZIIXSTKL-UHFFFAOYSA-N	317.392	3.559	0	50	DHAA	
CCCCCCNC(=O)C(=O)Nc1ccc(OCCCC)cc1	5060363	KEAVKRCUGZSANF-UHFFFAOYSA-N	320.433	3.501	0	50	DHAA	
Cn1c2ccccc2c2cc(CC(=O)Nc3ccon3)ccc21	20599014	LNKFPSLWIOXDEW-UHFFFAOYSA-N	305.337	3.501	0	50	DHAA	
Cc1nccn1CC[C@H]1CCCCN1Cc1ccc(Cl)nc1	67490233	LWZAJJXRODXEPW-MRXNPFEDSA-N	318.852	3.685	0	50	DHAA	
Fc1cccnc1CN1CCC[C@@H]1c1nc(-c2ccccc2)no1	72170249	CDGLVIGTKKYUPD-MRXNPFEDSA-N	324.359	3.608	0	50	DHAA	
Oc1cc(CN2CCC[C@@H]2c2cccnc2)nc2c(F)cccc12	91494398	UIBRGBRMQJGZLW-QGZVFWFLSA-N	323.371	3.812	0	50	DHAA	
CCOCC1(CNC(=O)Nc2ccc(SC)cc2)CCC1	96153982	VRPLCRGKZFTQPK-UHFFFAOYSA-N	308.447	3.737	0	50	DHAA	
CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)cc2)s1	136352772	CAVQISHXHXUNFI-UHFFFAOYSA-N	305.403	3.588	0	50	DHAA	
CC(=O)N[C@@H]1CCCN(Cc2ccc(-c3ccccc3)s2)C1	153880251	FTDVAORRMIOBED-MRXNPFEDSA-N	314.454	3.516	0	50	DHAA	
CC(C)(C)SCCOC(=O)Cc1cc(F)c(F)cc1F	170618543	HJWUBFQGHFZCFL-UHFFFAOYSA-N	306.349	3.721	0	50	DHAA	
CCN(Cc1ccccn1)C(=O)[C@@H](C)c1cc2ccccc2o1	177666590	RZSGOVBORPEETA-AWEZNQCLSA-N	308.381	3.980	0	50	DHAA	
C[C@H](c1ccncc1)N(C)Cc1ccc(Oc2cnccn2)cc1	183708817	WLQRPQPEHWADRZ-OAHLLOKOSA-N	320.396	3.857	0	50	DHAA	
Cc1oc2ccccc2c1C(=O)N[C@@H]1CCOC2(CCCC2)C1	185891837	HCNRQIUWGDULMV-CQSZACIVSA-N	313.397	3.963	0	50	DHAA	
Cc1scc(C(=O)N2CCCCC[C@H]2c2ncon2)c1C	189653891	NMMDXXLYFSBFBG-ZDUSSCGKSA-N	305.403	3.505	0	50	DHAA	
C[C@H](N)[C@H]1CCCN(C(=O)c2sc3ccccc3c2Cl)C1	237460213	WNPSUPQBGBONHO-QWRGUYRKSA-N	322.861	3.754	0	50	DHAA	
C[C@H](NC(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2)c1cn[nH]c1	252481834	CTIQOXPARKZEBH-MORSLUCNSA-N	322.412	3.501	0	50	DHAA	
C[C@@H]1CC[C@H](NC(=O)C[C@H](O)CC(C)(C)C)c2ccccc21	253432334	XXDYTDPGGBKSQN-KEYYUXOJSA-N	303.446	3.928	0	50	DHAA	
COc1ccc(N(C)C(=O)C[C@@H]2C[C@H]2c2ccccc2)cc1F	341519799	AGSUZUARQXKOEQ-HOCLYGCPSA-N	313.372	3.991	0	50	DHAA	
O=C(C[C@@H]1CNc2ccccc21)N1CCC(c2ccccc2)CC1	391713073	BOGCHNRMGMTHKA-GOSISDBHSA-N	320.436	3.992	0	50	DHAA	
CC[C@H](C)CCc1nc(-c2cnc(C3CCCC3)nc2N)no1	426206281	DBOSWUNRRRJJRO-NSHDSACASA-N	315.421	3.745	0	50	DHAA	
O=C(N[C@@H]1CCC[C@H](C2CC2)C1)N1CC[C@@H](c2ccco2)C1	645049404	UBWRMYOAPLUSBI-ARFHVFGLSA-N	302.418	3.747	0	50	DHAA	
COc1ccc(-c2ccc(OCC(=N)N)cc2)c2ccc(C)nc12	1506418648	FWZYFWSEBVCWHP-UHFFFAOYSA-N	321.380	3.534	0	50	DHAA	
C[C@@H]1N=C(c2cccs2)c2c(sc3c2CCCC3)NC1=O	1615055640	OXJWRQZIZJMWAH-VIFPVBQESA-N	316.451	3.866	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H]3C[C@]3(C)C2)c2cc(Cl)ccc2n1	1772813444	AURLDORZXVVTCI-APPDUMDISA-N	300.789	3.679	0	50	DHAA	
Cc1ccc(-c2ccccc2)cc1C(=O)NC[C@@H]1C[C@@]12CCOC2	1875307760	UNXQTAMVIOBRGJ-GHTZIAJQSA-N	321.420	3.818	0	50	DHAA	
O=C1CCc2ccc(-c3cc(Cn4cccn4)ccc3F)cc2N1	2325823462	UEPWAEGEWFCGSU-UHFFFAOYSA-N	321.355	3.622	0	50	DHAA	
CC[C@H](NCc1cc2ccccc2cn1)c1c(C)nn(C)c1C	2325859391	XQIIAJOFRZMHCF-SFHVURJKSA-N	308.429	3.826	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccccc1	30654	UQACLMGFODOEJL-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(CC(=O)O)cc1	33527	HQWLEDGDJDEFKD-UHFFFAOYSA-N	315.369	3.765	0	50	DHAA	
CCc1nc(-n2nc(C)cc2C)c2c3c(sc2n1)CCCC3	78075	BUKLQFYTLWCZHA-UHFFFAOYSA-N	312.442	3.935	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1c[nH]c3ccccc13)CC2	2490674	PZEXBROALPCNLQ-UHFFFAOYSA-N	322.408	3.743	0	50	DHAA	
Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1	2568241	CNODHOSDWZLJGA-UHFFFAOYSA-N	313.744	3.624	0	50	DHAA	in-vitro
COc1ccc(C(=O)NCCSc2ccc(C)cc2)cc1	2947735	KRDPGDSDZDZGAF-UHFFFAOYSA-N	301.411	3.526	0	50	DHAA	
Cc1c(C)n(Cc2ccco2)c2ncnc(Nc3cccnc3)c12	5345177	UBZAFUMWGPZFBP-UHFFFAOYSA-N	319.368	3.828	0	50	DHAA	
CCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2F)c1	10444206	XFGJNAHKNILEQY-UHFFFAOYSA-N	301.317	3.563	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1cccc(F)c1	12137885	FRMOZQVPPMOPFH-QGZVFWFLSA-N	315.344	3.636	0	50	DHAA	
CCCCNC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	12404462	ABAILENERJYMMA-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
COc1ccc(C(=O)[C@H]2CCCN(CC=C(C)C)C2)cc1F	12577371	DGQXNHPLAYORLH-HNNXBMFYSA-N	305.393	3.695	0	50	DHAA	
CC[C@H](C)N(Cc1ccncc1)C(=O)Cc1nc(C)sc1C	55368789	SPXVBUATXNHAEQ-LBPRGKRZSA-N	317.458	3.525	0	50	DHAA	
Cc1c(C(=O)N2CC(c3ccncc3)C2)sc2ccccc12	72170276	CGELJQZUOFIXSG-UHFFFAOYSA-N	308.406	3.844	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1	85533983	RWRHLEZJRVGZRJ-INIZCTEOSA-N	323.864	3.938	0	50	DHAA	
C[C@H](c1ccccn1)N(C)C(=O)CCc1ccc2[nH]ccc2c1	180052278	XDRGCPKAVZOHET-CQSZACIVSA-N	307.397	3.715	0	50	DHAA	
CCCc1noc(CNc2cc(F)ccc2OCC2CC2)n1	190479970	XGHRNTWBNATKPY-UHFFFAOYSA-N	305.353	3.562	0	50	DHAA	
CC(C)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)O)cc1	239274829	ASPCYJVMDPAVEH-NXNVCVFFSA-N	313.397	3.662	0	50	DHAA	
COCC1(CNC(=O)C2(c3ccc(Cl)cc3)CC2)CCCC1	244626816	FTGQFGGYUCKGPR-UHFFFAOYSA-N	321.848	3.695	0	50	DHAA	
Cc1ccc([C@@H]2CCCCCN2CC(=O)N2CCC[C@@H](C)C2)o1	252515513	KWNWWYGXJLABCM-WBVHZDCISA-N	318.461	3.764	0	50	DHAA	
O=C(Nc1cc2n(n1)CCCC2)N1CCC[C@H]1c1ccsc1	287304296	JOIDTLPYUJBYJL-AWEZNQCLSA-N	316.430	3.650	0	50	DHAA	
Cc1c([C@H]2CCCN2Cc2cc(-c3ccccc3)on2)cnn1C	367007573	BKEQDEAIPCNWAM-GOSISDBHSA-N	322.412	3.721	0	50	DHAA	
CC1(C)[C@H](c2ccccc2)CCN1C(=O)CCc1ccncc1	422075087	XHYXIEAHCXWWQY-SFHVURJKSA-N	308.425	3.809	0	50	DHAA	
C[C@H](CCc1c[nH]c2ccccc12)NCC1(CO)CCCC1	534586676	QCCCRNYSVCUUSO-OAHLLOKOSA-N	300.446	3.631	0	50	DHAA	
COc1cc(COc2cccc(-c3cn(C)cn3)c2)cc(OC)c1	534670620	LDEMGUCMHUPZJD-UHFFFAOYSA-N	324.380	3.683	0	50	DHAA	
Cc1cn2c(CN[C@H]3CCO[C@@H](CC(C)C)C3)c(C)nc2s1	679027249	DGGDWFGATGBZIN-GJZGRUSLSA-N	321.490	3.696	0	50	DHAA	
C[C@H](NC[C@@H]1CCCc2ccc(C(=O)O)cc21)c1ccccn1	901874237	XSOWOSBEQPGJCH-BBRMVZONSA-N	310.397	3.551	0	50	DHAA	
COc1ccc(NC(C)(C)C(=O)N2CCC[C@H](C)CC2)cc1	1506418905	KTMLSMDWMBTXMZ-AWEZNQCLSA-N	304.434	3.534	0	50	DHAA	
CC[C@H]1C[C@H](n2ccnc2-c2nc3ccccc3nc2C)CCN1	1857683267	ZIXYIPUYOQWJBX-LSDHHAIUSA-N	321.428	3.505	0	50	DHAA	
Cc1cccc(N(C)CC(=O)N[C@H]2CCCc3ccccc32)c1	2325706247	IVDBSGCXGVNTRD-IBGZPJMESA-N	308.425	3.625	0	50	DHAA	
COc1ccc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)cc1	2325742191	DGFJZTJEPRTAHV-IRXDYDNUSA-N	313.441	3.505	0	50	DHAA	
Cc1nnc(Cc2cccc(-c3ccc4c(c3)CN[C@H](C)C4)c2)o1	2325777762	BKYOTPNBRVKJMW-CYBMUJFWSA-N	319.408	3.670	0	50	DHAA	
C[C@@H](NC(=O)[C@@]1(C(C)(C)C)CCNC1)c1cccc(C2CC2)c1	2325827808	QXMWLISJKZHQKY-JLTOFOAXSA-N	314.473	3.767	0	50	DHAA	
Cc1cc(=O)c2ccc(-c3ccc4c(c3)CCC(=O)N4C)cc2o1	2325870765	NVUZHITWHRPGEP-UHFFFAOYSA-N	319.360	3.677	0	50	DHAA	
Cc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2)cc1	319288	MXXFXXRHJVHTNO-UHFFFAOYSA-N	322.360	3.980	0	50	DHAA	
COc1ccc(-c2noc(-c3ccccc3F)n2)cc1OC	467717	LHKZYYJDUYRKKZ-UHFFFAOYSA-N	300.289	3.560	0	50	DHAA	
COc1ccccc1NS(=O)(=O)c1cccc2ccccc12	571004	HYXKONSDJVOREU-UHFFFAOYSA-N	313.378	3.649	0	50	DHAA	
O=Cc1ccccc1Oc1ccc(I)cc1	1406110	YBOMYWFVQPMAAK-UHFFFAOYSA-N	324.117	3.896	0	50	DHAA	
O[C@](c1ccccc1)(c1ccccn1)C(F)(F)C(F)(F)F	4244905	YUZVIEPNEMEPOX-GFCCVEGCSA-N	303.230	3.515	0	50	DHAA	
CC(C)(C)C(=O)N[C@H](Nc1ccco1)C(Cl)(Cl)Cl	4529286	NSGNSEMYYMFODS-QMMMGPOBSA-N	313.612	3.550	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)c3cc(C)ccc3C)n2)cc1	4843274	CBPFSJVJZFJMJV-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
COc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1Cl	8608929	ITPLSHIIUNZMMD-UHFFFAOYSA-N	318.716	3.849	0	50	DHAA	
Cn1ncc(Cl)c1[C@@H]1CCCCCN1C(=O)c1cccs1	12133750	BTIQOJRAVIJLRH-LBPRGKRZSA-N	323.849	3.893	0	50	DHAA	
Brc1ccc(-c2ccnc(Br)c2)cn1	12359372	LGVJILYMUFZGLC-UHFFFAOYSA-N	313.980	3.669	0	50	DHAA	in-vitro
COc1cc(NC(=S)Nc2ccccn2)c(OC)cc1Cl	13497496	ULNMTCWJALNJHV-UHFFFAOYSA-N	323.805	3.561	0	50	DHAA	
O=C(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccccc1F	16578712	KWHXFRBXSGYOEE-UHFFFAOYSA-N	315.735	3.917	0	50	DHAA	
Cc1cc(OCC(=O)Nc2cc(C(C)(C)C)on2)ccc1Cl	16580118	HVPFGDBADIIVEI-UHFFFAOYSA-N	322.792	3.951	0	50	DHAA	
O=C(NC1CCCCC1)c1ccc(F)c(Br)c1	38537084	MMIVSOVGVFUMDU-UHFFFAOYSA-N	300.171	3.651	0	50	DHAA	in-vitro
COc1cc(-c2c(-c3ccccc3)ncn2CCCO)ccc1C	65417787	FQFXACQSEJDRPK-UHFFFAOYSA-N	322.408	3.917	0	50	DHAA	
Cc1cc(C)cc(C(=O)N2CC[C@H](c3ccccc3C(=O)O)C2)c1	72161757	RKBCBNKRKYKIAH-HNNXBMFYSA-N	323.392	3.631	0	50	DHAA	
Cc1ccc(-n2ccnc2-c2ccc(-c3cc[nH]n3)s2)cn1	82093028	PFJXRYWTPNJSTL-UHFFFAOYSA-N	307.382	3.694	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)C1	82157328	GFMWSRQTEOTWCY-LBPRGKRZSA-N	313.800	3.758	0	50	DHAA	
O=C(CCc1cc(Cl)no1)N1CCCCC[C@@H]1c1ccco1	91270236	KXXMNGFXDSGNGI-CYBMUJFWSA-N	322.792	3.998	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CCCC[C@@H]2c2nccs2)on1	91656617	CZXZWUYJSRUYJV-CYBMUJFWSA-N	319.430	3.697	0	50	DHAA	
Cc1ccc(CN2CCC3(CC2)C(=O)Nc2ccccc23)s1	97785574	SEEJJRCFRBMEDM-UHFFFAOYSA-N	312.438	3.542	0	50	DHAA	
COc1cc(CCN[C@@H]2CCC[C@H](C(F)(F)F)C2)ccc1O	129923566	JTVQGSKMFZZMQS-QWHCGFSZSA-N	317.351	3.654	0	50	DHAA	
CC(C)c1ocnc1C(=O)OC[C@@H]1CCOc2ccccc21	170596223	HIVZSNLAVPSGMO-LBPRGKRZSA-N	301.342	3.521	0	50	DHAA	
FC(F)(F)C1CCN(Cc2nc(-c3cccs3)no2)CC1	174186228	KAMDWRCZECBJQG-UHFFFAOYSA-N	317.336	3.572	0	50	DHAA	
C[C@@H]1CN(C(=O)c2cc(C3CC3)on2)CC[C@H]1c1ccccc1	174228638	SWDYLLPMKBKWQF-CZUORRHYSA-N	310.397	3.818	0	50	DHAA	
CCC(CC)n1nc(C(=O)Nc2nnc(C(C)C)s2)cc1C	182960867	FFTZTJBWTYPTCD-UHFFFAOYSA-N	321.450	3.780	0	50	DHAA	
COCCC[C@@H](C)C(=O)N1CCCSc2ccc(F)cc21	190443709	FECSEFYGXPKAKO-GFCCVEGCSA-N	311.422	3.717	0	50	DHAA	
O=C(O)c1cc(OCc2ccc(Cl)cc2Cl)ccc1O	216752780	DJFXYJMREWIBLL-UHFFFAOYSA-N	313.136	3.976	0	50	DHAA	
N[C@@H]1CCC[C@@H](C(=O)N2CCC[C@H]2c2ccccc2Cl)C1	250211466	ZCYDXOCZAXWALB-IOASZLSFSA-N	306.837	3.521	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCCCC[C@@H]1c1ccncc1	252536932	JUTOOOZJEWPWBT-MRXNPFEDSA-N	311.385	3.705	0	50	DHAA	
CC(C)n1nccc1C(=O)Nc1ccccc1N1C[C@H]2CC[C@H]1C2	329839254	JBPMMYZSXXDZJX-GJZGRUSLSA-N	324.428	3.705	0	50	DHAA	
c1cnc(-c2ccnc(N[C@@H]3CC[C@@H]4CCCC[C@H]4C3)n2)cn1	333567651	PCZWPSFUVKNGKM-SOUVJXGZSA-N	309.417	3.704	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN(c4nc(C)cc(C)n4)C3)[nH]c2c1	408195389	OUDUMTICKZWPDM-OAHLLOKOSA-N	321.428	3.662	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)c2cccc3nccnc23)CC12CCCC2	457132652	CXGBOCQRTKYGEO-KRWDZBQOSA-N	309.413	3.671	0	50	DHAA	
CSc1ccccc1C(=O)N[C@@H](c1cc(C)ccn1)C1CC1	534592636	OAIXUMISZWSNCI-QGZVFWFLSA-N	312.438	3.993	0	50	DHAA	
Cc1ncoc1CNC(=O)c1ccccc1N(C)c1ccccc1	816709862	OXYHYOUEMVLLBE-UHFFFAOYSA-N	321.380	3.681	0	50	DHAA	
Cc1cc2ncc([C@@H](C)N[C@@H](c3ccccn3)C3CC3)c(C)n2n1	903338428	HULOXUVBPNEDIH-BFUOFWGJSA-N	321.428	3.543	0	50	DHAA	
CCCCCC[C@@H](C)NC(=O)c1c[nH]c2c(C)cccc2c1=O	1306264156	VNKNLGSDZMPMMK-CQSZACIVSA-N	314.429	3.925	0	50	DHAA	
CCn1cc(CN2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)cn1	1529120792	KLMLCOZUYZANAE-MOPGFXCFSA-N	313.445	3.501	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)N1CCC[C@]2(CCC[C@H]2O)C1	1704338587	VLHLQRXWPKODJO-NVXWUHKLSA-N	322.836	3.807	0	50	DHAA	
CCc1cc(NC(=O)c2ccc(OC)cc2C)sc1C(=O)O	1875291978	SFOXZGCVZQMFNN-UHFFFAOYSA-N	319.382	3.578	0	50	DHAA	
C[C@H](NC(=O)c1cccc(-c2cc[nH]n2)c1)[C@@H]1C[C@H]2CC[C@H]1C2	2325865032	KFRLCYBDRKFFAO-WSMBLCCSSA-N	309.413	3.631	0	50	DHAA	
COc1ccc(OC(=O)COc2ccc3ccccc3c2)cc1	363339	AKRQYSBFIPSVCI-UHFFFAOYSA-N	308.333	3.833	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCO1	467440	FTCRAAUOPMIEPT-MRXNPFEDSA-N	308.337	3.612	0	50	DHAA	
Cc1ccc(S(=O)(=O)[C@@H](C)C(=O)c2ccc(Cl)cc2)cc1	614879	KBXWELOPOPKRNU-LBPRGKRZSA-N	322.813	3.694	0	50	DHAA	
CC[C@@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(C)cc1	2767765	DWRBUYVGGYCCRH-MRXNPFEDSA-N	307.390	3.564	0	50	DHAA	
CCN(CC)CCCOc1ccc(C)cc1Br	3001249	PMMVYKPNUAQVQH-UHFFFAOYSA-N	300.240	3.868	0	50	DHAA	
C[C@H]1C[n+]2c(cc(-c3ccccc3)cc2-c2ccccc2)C(=O)O1	5377047	YYCUVDFUUFENHV-HNNXBMFYSA-N	316.380	3.867	0	50	DHAA	
COc1nc2ccccc2nc1CCC(=O)Nc1ccc(C)cc1	6702536	DVRPPHSQVFTGGD-UHFFFAOYSA-N	321.380	3.518	0	50	DHAA	
CSc1ccccc1NC(=O)Nc1ccc2c(c1)OCO2	6726200	NTYZSLSAJNIMNR-UHFFFAOYSA-N	302.355	3.781	0	50	DHAA	
Cc1ccccc1OCCn1c(C(C)(C)O)nc2ccccc21	8785967	BVPSHCNGASCUIV-UHFFFAOYSA-N	310.397	3.651	0	50	DHAA	
Cc1cc(NCc2cccnc2)n2ncc(-c3ccccc3)c2n1	12374427	CPLINDZBOSBCIB-UHFFFAOYSA-N	315.380	3.712	0	50	DHAA	
Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCO4)cc3)[nH]c2c1	17360219	LAIWVHLQXOQFKD-KRWDZBQOSA-N	321.380	3.656	0	50	DHAA	
CN(CCc1ccccn1)Cc1ccccc1Br	19606655	CMZTYWYSNXZRLS-UHFFFAOYSA-N	305.219	3.519	0	50	DHAA	
CSc1nsc(SCC(=O)c2ccc(C)cc2C)n1	19926959	VBHAZCAZBMVSLU-UHFFFAOYSA-N	310.469	3.852	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21	22050359	IWDFFHIOVOXFOW-DLBZAZTESA-N	316.445	3.518	0	50	DHAA	in-vitro
CC(C)N1C[C@H](c2nc(-c3cccc4ccccc34)c[nH]2)CC1=O	23506314	XKIUOBOEAZKPEG-OAHLLOKOSA-N	319.408	3.954	0	50	DHAA	
Cc1n[nH]c(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)n1	50897431	OTIRCLAMDBDQRX-UHFFFAOYSA-N	318.336	3.779	0	50	DHAA	
CC(=O)N1CCCC[C@H]1C1=CCCN(C/C=C/c2ccccc2)C1	65433132	OPGZCNQBLNDYPE-AKERNLMBSA-N	324.468	3.733	0	50	DHAA	
CCCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCC[C@@H]1O	72115764	QCNHCEWGKRZWTK-CABCVRRESA-N	310.825	3.887	0	50	DHAA	
O=C(NCCc1cccc(C(F)(F)F)c1)c1ncoc1C1CC1	97743280	XVJBOOXGHJBMED-UHFFFAOYSA-N	324.302	3.543	0	50	DHAA	
CCOc1ccc(NC(=O)c2cccc(-n3cccn3)c2)c(C)c1	116631587	QECLHYGVMAJVPV-UHFFFAOYSA-N	321.380	3.832	0	50	DHAA	
O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)C1[C@@H]2CCC[C@@H]12	178228758	FWXSXACXIMVZGK-CHWSQXEVSA-N	318.380	3.610	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1Cc1cccc(F)c1	242317068	YXAQOWMSFFFCIZ-GVDBMIGSSA-N	313.372	3.756	0	50	DHAA	
C[C@H]1CCN(Cc2ncnn2C(C)(C)C)[C@H](c2ccco2)C1	253392627	SCYKMURPJHQTAL-KBPBESRZSA-N	302.422	3.599	0	50	DHAA	
Cc1cc(NC(=O)N2CCC3(CCOCC3)C2)cc(C)c1Cl	282565990	AOMRALROVZBBJX-UHFFFAOYSA-N	322.836	3.991	0	50	DHAA	
Cc1ccc(Cl)c(NC(=O)N(C)CCCN2CCCC2)c1C	408515825	FINCFNJUVHHJGH-UHFFFAOYSA-N	323.868	3.906	0	50	DHAA	
Cc1ccc(CN(CCCO)Cc2cccc(O)c2Cl)cc1	952967835	LVTDYOYWQDGZFG-UHFFFAOYSA-N	319.832	3.739	0	50	DHAA	
Clc1ccnc(CN2CCCC[C@@H]2c2cc[nH]n2)c1Cl	952993831	KTSNJPHZSFVFBE-CYBMUJFWSA-N	311.216	3.839	0	50	DHAA	
Cc1ccc(CN2CCC(c3ccnc(O)c3)CC2)c(F)c1F	1772813478	CRRDCODSWGZRLY-UHFFFAOYSA-N	318.367	3.753	0	50	DHAA	
CCc1cccc(CN2CCc3cc(C(=O)O)sc3C2)c1	1776975446	SXQFWMAODBIFNN-UHFFFAOYSA-N	301.411	3.567	0	50	DHAA	
Cc1ccc(-c2nccn2C[C@H]2CC[C@H](CO)CC2)cc1F	1857731191	BTVNIQIIGWWWFV-SHTZXODSSA-N	302.393	3.796	0	50	DHAA	
COc1ccc(C(C)(C)C)cc1NC(=O)c1ccn2cncc2c1	2325718096	IJNYZJMUFMZAQA-UHFFFAOYSA-N	323.396	3.893	0	50	DHAA	
Cc1ccc([C@H](C)NCc2cnc(-c3ccccc3)nc2)nc1	2325856793	CNAQBJDAEQOAGI-HNNXBMFYSA-N	304.397	3.698	0	50	DHAA	
CCOC(=O)c1c(NC(=S)SC)sc2c1CCCC2	32658	RMNFVEIFRCKOBS-UHFFFAOYSA-N	315.485	3.863	0	50	DHAA	
S=c1oc(-c2ccccc2Cl)nn1CN1CCCCC1	50034	NQGLJXQKLCMIMG-UHFFFAOYSA-N	309.822	3.969	0	50	DHAA	
Cc1ccc(C)c(NC(=O)CCN2CCc3ccccc3C2)c1	176334	RKRWOGPCGLBISV-UHFFFAOYSA-N	308.425	3.690	0	50	DHAA	
Cn1c(CNc2ccc(Br)cc2)nc2ccccc21	214135	DAMPPXDFGMIGTC-UHFFFAOYSA-N	316.202	3.948	0	50	DHAA	
O=C1c2ccccc2C(=O)N1Cc1c(Cl)cccc1Cl	470669	JNFDOPJOQUZGCL-UHFFFAOYSA-N	306.148	3.790	0	50	DHAA	
COc1cccc(C=O)c1OCc1ccccc1Br	1063838	ZZHQDZRPCHPVKP-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1	9314894	PJOYAELJCPGGFH-UHFFFAOYSA-N	322.286	3.916	0	50	DHAA	
Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NC(=O)C2CCC2)c1	11814684	HJPAZXOAIHJPLB-SFHVURJKSA-N	323.440	3.783	0	50	DHAA	
Cc1cc(C)cc(-n2nnc(-c3nnc(-c4ccco4)o3)c2C)c1	12274307	GOZKXWBFDPYSJK-UHFFFAOYSA-N	321.340	3.503	0	50	DHAA	
CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1	13523273	PIIIYWMTJNBKOB-UHFFFAOYSA-N	303.362	3.593	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)NCc3ccncc3)cc2C1	16580206	VXVOTMSSBAJGTN-GFCCVEGCSA-N	300.427	3.588	0	50	DHAA	
C[C@@H]1CCc2c(C(=O)N[C@H](C)c3ccncc3)csc2C1	16602994	MVNQJYROBYUJLM-VXGBXAGGSA-N	300.427	3.759	0	50	DHAA	
COc1c(F)cc([C@@H]2CC(=O)Nc3cc(O)ccc32)cc1Cl	65488119	ZGDRSUTYOQEMHC-NSHDSACASA-N	321.735	3.667	0	50	DHAA	
Cc1c(-c2nn3c(C(C)C)nnc3s2)[nH]c2c(F)cccc12	71747582	IPSJEGLBLPOZPN-UHFFFAOYSA-N	315.377	3.905	0	50	DHAA	
OCCCn1ccnc1-c1ccccc1OCc1ccccc1	71751888	ZTZXAHWOFKURNM-UHFFFAOYSA-N	308.381	3.512	0	50	DHAA	
C[C@@H]1CCC(=O)N1c1ccc(-n2ccnc2-c2ccoc2)cc1	72430108	OYSQORZEQVRHIJ-CYBMUJFWSA-N	307.353	3.648	0	50	DHAA	
CCCCCC(=O)N1CCC[C@H](c2nccn2CC2CCC2)C1	95358702	OXXKHKZNVSWZBO-KRWDZBQOSA-N	317.477	3.970	0	50	DHAA	
Cc1ncsc1CN1CCC[C@@H](c2ccc(C(=O)O)cc2)C1	95374487	TWYWKOSSTMMZDU-OAHLLOKOSA-N	316.426	3.529	0	50	DHAA	
CCCN1CCC(CC(=O)N(C)[C@H](CC)c2cccnc2)CC1	95375530	UYKPUMUXSKYIEW-GOSISDBHSA-N	317.477	3.503	0	50	DHAA	
Cc1ccc(NC(=O)N(Cc2sccc2C)C2CC2)cn1	95523016	UGNKDCHHWDQFRM-UHFFFAOYSA-N	301.415	3.956	0	50	DHAA	
CCN(C(=O)Nc1cccnc1Cl)[C@H]1CCOC(C)(C)C1	95528067	OFDHXGKOJRUJSK-NSHDSACASA-N	311.813	3.546	0	50	DHAA	
CCn1nc(-c2csc(C)n2)nc1-c1ccc2nc(C)[nH]c2c1	96133127	ZQDZXLGLOLMUAN-UHFFFAOYSA-N	324.413	3.582	0	50	DHAA	
FC(F)(F)c1ccc(-c2cccc(CN3CCOCC3)c2)cn1	96152134	ICNUMUBQWSFGGJ-UHFFFAOYSA-N	322.330	3.600	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@H](C#N)C[C@H]1Cc1ccccc1	114170380	GLLPIUZWFYKEPY-HZPDHXFCSA-N	300.402	3.768	0	50	DHAA	
COc1cc(CNC(C)(C)c2nccs2)c2c(c1)C[C@@H](C)O2	116381097	QMKSAKNCAKBCET-LLVKDONJSA-N	318.442	3.500	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1nccc2sccc12	162682771	VITLAYKBCKTBDV-YPMHNXCESA-N	304.415	3.830	0	50	DHAA	
Cc1ccccc1CNc1ccc(C(=O)NCC(F)(F)F)cc1	170607617	AVSCKRKLTOCULF-UHFFFAOYSA-N	322.330	3.899	0	50	DHAA	
Cc1cnn(-c2ccc(OC(=O)c3cccn3C(C)C)cc2)c1	170609429	AWWIAHRNRIJUJU-UHFFFAOYSA-N	309.369	3.782	0	50	DHAA	
CCO[C@H]1C[C@H](N(C)Cc2csc(CC)n2)C12CCCC2	170637259	BSCLIKUOKSLGAP-GJZGRUSLSA-N	308.491	3.875	0	50	DHAA	
Cn1c(-c2ccc(Oc3cnccn3)cc2)nc2c(F)cccc21	174893558	SUBKHIQTEBTNMK-UHFFFAOYSA-N	320.327	3.962	0	50	DHAA	
CC(=O)NC(C)(C)c1noc([C@@H]2CCC[C@@H]3CCCC[C@@H]32)n1	253417275	VMQWVBGWXWHJGD-MELADBBJSA-N	305.422	3.515	0	50	DHAA	
FC(F)(F)c1cnc(-c2nsc(Cl)n2)c(Cl)c1	261494762	DPAIEHHWLIYPML-UHFFFAOYSA-N	300.092	3.926	0	50	DHAA	
Clc1ccc([C@H]2CN(c3nc4ccccc4[nH]3)CCO2)cc1	301882711	MZAXVACZKWBXCO-MRXNPFEDSA-N	313.788	3.794	0	50	DHAA	
O=C(N[C@H]1CCCc2c[nH]nc21)c1cc2c(s1)CCCCC2	330157204	PGRKHFAREMTFBO-ZDUSSCGKSA-N	315.442	3.548	0	50	DHAA	
Cc1nc(-c2ccc(C)c(NCc3cn(C(C)C)nc3C)c2)n[nH]1	341411780	WEHHCLBJPOSKBC-UHFFFAOYSA-N	324.432	3.786	0	50	DHAA	
C[C@H]1COc2ccccc2N1C(=O)c1cccc(-n2cccc2)c1	467304357	DLYXPCRAHLQBEL-HNNXBMFYSA-N	318.376	3.905	0	50	DHAA	
CCc1ccc(F)cc1C(=O)N1CC2CC1(C(F)(F)F)C2	637345216	JNIAFGYDFIJYJS-UHFFFAOYSA-N	301.283	3.555	0	50	DHAA	
O=C(O)c1ccc(CCC(=O)N2[C@H]3CC[C@H]2c2ccccc23)cc1	675964795	BTCKNJXSTWCOIR-ROUUACIJSA-N	321.376	3.736	0	50	DHAA	
C[C@@H](CC(=O)N1CCC[C@@](O)(c2ccc(Cl)cc2)C1)C1CC1	846351995	FMJJWAIOWABKLQ-UGSOOPFHSA-N	321.848	3.586	0	50	DHAA	
Cc1ccc2[nH]cc(CCNC(=O)N[C@H]3CCC(F)(F)C3)c2c1	1357327869	ZFXKUGZDRRZDIF-ZDUSSCGKSA-N	321.371	3.506	0	50	DHAA	
Fc1ccc(-c2csc(N[C@H]3CCCN4CCC[C@@H]34)n2)cc1	1772809338	TWTRWMCTEILGFG-HOCLYGCPSA-N	317.433	3.988	0	50	DHAA	
CC[C@@]12C[C@@H]1CN(c1cc(C)c3cc(OC)cc(OC)c3n1)C2	1775981767	WIQGNRKUHLECCL-YJYMSZOUSA-N	312.413	3.797	0	50	DHAA	
CCOP(=O)(Cc1ccn(CCc2ccccc2)n1)OCC	1776004258	NUHRZOHWCUSLPU-UHFFFAOYSA-N	322.345	3.892	0	50	DHAA	
Cc1ccc(F)c(-c2nccn2C[C@H]2CC[C@H](CO)CC2)c1F	1857727308	POVFMQZLSUFYET-HDJSIYSDSA-N	320.383	3.935	0	50	DHAA	
Cc1ccc2cnccc2c1C(=O)NCc1cc2ccccc2[nH]1	1875338657	GJHCTKSHHFMUMH-UHFFFAOYSA-N	315.376	3.955	0	50	DHAA	
C=CC(=O)N(Cc1cc(-c2ccco2)n(C)n1)C1CCCCC1	1875382042	OTBAAQDUZZBZGG-UHFFFAOYSA-N	313.401	3.527	0	50	DHAA	
O=C(Cc1cc(Cl)cc(Cl)c1)N1CCCc2ccncc21	2325802754	ZOSUQOICBLGMGV-UHFFFAOYSA-N	321.207	3.910	0	50	DHAA	
CCC[C@@H](C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1	2325850018	JKVZEKKUCCPGIF-GFCCVEGCSA-N	307.756	3.792	0	50	DHAA	
COc1ccccc1NC(=O)Cc1ccc(Br)cc1	30748	QAAZVTGEUBDNDX-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	biogenic
CC(C)=CCC[C@]1(C)OC(=O)N(CCc2ccccc2)[C@@]1(C)O	49535	KRGZVMNZSNHJRZ-OALUTQOASA-N	317.429	3.895	0	50	DHAA	
O=C(CSc1nc2ccccc2s1)NCc1ccccc1	55162	OYFYXXZTCUZKRR-UHFFFAOYSA-N	314.435	3.705	0	50	DHAA	
Cn1c(SCCc2ccccc2)nnc1-c1cccs1	107057	JDYGTSLWENOQPH-UHFFFAOYSA-N	301.440	3.878	0	50	DHAA	
CCCc1ccc(OCC(=O)c2ccc(OC)cc2OC)cc1	408287	DKPYBFIYZASZIX-UHFFFAOYSA-N	314.381	3.918	0	50	DHAA	
CCc1cc(C(=O)O)c(NC(=O)c2ccccc2Cl)s1	445831	JCTYMHNIHSZMGV-UHFFFAOYSA-N	309.774	3.914	0	50	DHAA	
Cc1ccc(OC[C@@H](O)Cn2c(C(C)C)nc3ccccc32)cc1	446280	HUCBKSYEJCNGQJ-INIZCTEOSA-N	324.424	3.908	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2o1	465152	IWGIROCRRGWDRW-NEPJUHHUSA-N	304.415	3.615	0	50	DHAA	
CC(C)(C)C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1	4414552	MMQVAYOYVQWGLD-UHFFFAOYSA-N	309.369	3.552	0	50	DHAA	
Cc1nc2ccc(C(=O)OCc3ccc(F)cc3)cc2nc1C	4841820	SQAOQLJIQMSSFO-UHFFFAOYSA-N	310.328	3.743	0	50	DHAA	
COc1ccc(CC(=O)Oc2ccc(Br)cc2)cc1	4946941	DQDDGLBHQGYCFI-UHFFFAOYSA-N	321.170	3.606	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(Cl)c1Cl)[C@H]1CCCO1	6699761	LVABLQMOINPMSG-GZMMTYOYSA-N	303.189	3.682	0	50	DHAA	
CSc1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1	7053477	YLTRMGFEUYIDQM-UHFFFAOYSA-N	307.440	3.826	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	12404456	YSGFNWZLZXMMSL-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
Cc1ccsc1C(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1	12433738	XKRYIRCDXQBAAM-UHFFFAOYSA-N	323.421	3.645	0	50	DHAA	
Cc1ccc2oc(C(=O)N(CCO)Cc3ccccc3)c(C)c2c1	15071100	WGYKDDWENLYQNC-UHFFFAOYSA-N	323.392	3.684	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)c3ccccc3)cc2)nn1	72446775	CRVZVNXMGWRUBU-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2ccc(CC(=O)O)cc2)c(C)s1	77439764	LJJXJPJXFZLFPL-NSHDSACASA-N	318.442	3.580	0	50	DHAA	
COCC1(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)CCC1	77523047	SAUFVDXUMXNBFQ-MRXNPFEDSA-N	305.393	3.696	0	50	DHAA	
CCc1cc(CC)c(NC(=O)N2CC[C@@H](OC)C2)c(CC)c1	97515103	PZKNEKHBWPEPPZ-MRXNPFEDSA-N	304.434	3.626	0	50	DHAA	
COc1ccc(CN[C@H]2CC(C)(C)Oc3cc(F)ccc32)cn1	126416819	DWZSGAHJFSEMNK-HNNXBMFYSA-N	316.376	3.621	0	50	DHAA	
CC(C)c1noc([C@H](C)Nc2ccc3c(c2)CCCC(=O)N3)n1	171436367	DNJFATWPJQWLOR-NSHDSACASA-N	314.389	3.641	0	50	DHAA	
COC[C@H](Nc1ccc2nc(C3CC3)oc2c1)C1CCOCC1	188358797	QAGISJOOTILOKJ-INIZCTEOSA-N	316.401	3.559	0	50	DHAA	
CCN(Cc1nc(-c2cnoc2C)cs1)C(=O)OC(C)(C)C	194941602	ZRYSYDNNINGFDN-UHFFFAOYSA-N	323.418	3.864	0	50	DHAA	
CC1(C)C[C@@H](O)c2c(OCc3ccccc3F)cccc2O1	252510701	ZOOLCRPQIRLKHL-CQSZACIVSA-N	302.345	3.999	0	50	DHAA	
C[Si](C)(C)C[C@]1(O)[C@H]2CCC[C@@H](C2)[C@@]1(O)C[Si](C)(C)C	257355327	AGXVVDAXZRKLOC-VGWMRTNUSA-N	314.618	3.945	0	50	DHAA	
C[C@]1(O)CCCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccoc1C1CC1	284821013	BXLHFSKUJHZVRT-GJYPPUQNSA-N	317.429	3.703	0	50	DHAA	
C[C@H]1CCC[C@H]1c1nc(-c2cncc(Br)c2)no1	408227685	YHVCURSVIQXLPN-GZMMTYOYSA-N	308.179	3.798	0	50	DHAA	
O=C(CCCCc1ccccc1)NCc1ccc2nc[nH]c2c1	670455947	GFZXLMKFVFPQAN-UHFFFAOYSA-N	307.397	3.592	0	50	DHAA	
C[C@@H](NC[C@H]1c2ccccc2C(=O)N1C)c1coc2ccccc12	926766681	YTAXRGVGAFFEBC-ACJLOTCBSA-N	320.392	3.910	0	50	DHAA	
Cc1cccc2nc(CN(C)[C@H](C)Cc3cccc(F)c3)cn12	1460222719	YACRRRUHDGYLOM-OAHLLOKOSA-N	311.404	3.845	0	50	DHAA	
Cc1n[nH]c(C)c1CCCN(C)c1nc2ccccc2s1	1529171771	AZWXZQICLWDYPF-UHFFFAOYSA-N	300.431	3.705	0	50	DHAA	
O=C(N[C@@H]1CCC[C@H](F)C1)c1cncc(-c2ccc(F)cc2)c1	2325865339	YSYZNBMIXSIDCN-DLBZAZTESA-N	316.351	3.898	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)c(C)c1	78809	PHRYRDKIAUSFLY-OAHLLOKOSA-N	318.417	3.641	0	50	DHAA	biogenic
Fc1ccccc1-n1nnnc1SCc1ccccc1Cl	82348	NNSJRYLJLLGEOL-UHFFFAOYSA-N	320.780	3.747	0	50	DHAA	
COc1ccc(OC)c(NC(=O)/C(Cl)=C/c2ccccc2)c1	457079	WVACAXFBSWKOGR-UVTDQMKNSA-N	317.772	3.922	0	50	DHAA	
O=C(OCc1ccccc1Cl)c1cc2ccccc2oc1=O	471442	SJNJCJCLRNFXPV-UHFFFAOYSA-N	314.724	3.803	0	50	DHAA	
O=C1S/C(=C\c2ccccc2O)C(=O)N1Cc1ccccc1	1189217	OYCGZWJFOSECCA-GDNBJRDFSA-N	311.362	3.629	0	50	DHAA	
Cc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2	1772483	AQVMPNDBSWLOCH-UHFFFAOYSA-N	313.353	3.521	0	50	DHAA	
C[C@@H](Cc1cccc(C(F)(F)F)c1)NCC(C)(C)CN(C)C	2497439	PJJFVSQPGJTEMT-ZDUSSCGKSA-N	316.411	3.814	0	50	DHAA	
COc1ccc(/C=C/C(=O)NC(C(C)C)C(C)C)cc1OC	4701104	PJANMVKYOPOQQR-CSKARUKUSA-N	305.418	3.514	0	50	DHAA	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12	6482664	CQOQDQWUFQDJMK-MKUCUKIISA-N	302.414	3.618	0	50	DHAA	biogenic,investigational
C[C@H]1CN(CCOc2ccccc2-c2ccccc2)C[C@@H](C)O1	13153583	NHWONOABSYXUBC-CALCHBBNSA-N	311.425	3.842	0	50	DHAA	
O=c1c2c3c(sc2[nH]c(=S)n1Cc1cccs1)CCC3	17055508	MNFWUYKVSRTJQM-UHFFFAOYSA-N	320.464	3.719	0	50	DHAA	
Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2cscn2)C1	20541346	FQLSRGHQBWOKSO-HNNXBMFYSA-N	314.454	3.937	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2Cl)no1	21718899	JEJARTADSHQSAA-HNNXBMFYSA-N	322.767	3.682	0	50	DHAA	
CCc1cc([C@H]2CCCN2C(=O)Nc2ccccc2OC)on1	64985089	KOSMVTKSEFKMCJ-CQSZACIVSA-N	315.373	3.615	0	50	DHAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2ncn3-c2ccccc2)cc1C	65364736	VILDJIQFXOBYMV-KRWDZBQOSA-N	317.392	3.963	0	50	DHAA	
O=C(c1cc2ccccc2o1)N(CC1CCC1)C[C@H]1CCCO1	67919868	ZHWRTRUBKKGOBB-MRXNPFEDSA-N	313.397	3.854	0	50	DHAA	
Cc1cccc(CN2CCC(Oc3cccc(F)c3)CC2)n1	72145040	HMDFFSXVDWJOJQ-UHFFFAOYSA-N	300.377	3.573	0	50	DHAA	
Fc1ccc(CN2CCCC[C@@H]2CCn2cccn2)c(F)c1	77376936	SFPBDOPRQBMWCU-MRXNPFEDSA-N	305.372	3.606	0	50	DHAA	
CC1(C)CN(Cc2cc(C3CCCCC3)no2)CC[C@]1(C)O	91680542	UANSJNKHCBCDDG-SFHVURJKSA-N	306.450	3.705	0	50	DHAA	
CC(C)c1cc(CN(C)C(=O)Nc2ccc3c(c2)CCC3)no1	95515404	PZGKXCQQPDKEBL-UHFFFAOYSA-N	313.401	3.951	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)nc1)N1CCC2(CCCC2)C1	132480540	KBDFYAZXWUBEGJ-UHFFFAOYSA-N	313.323	3.898	0	50	DHAA	
CCN(C(=O)c1ccc(F)cn1)c1ccc(C(F)(F)F)cc1	239667203	BPKFAHQITOIJGW-UHFFFAOYSA-N	312.266	3.906	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1CC(=O)N[C@H]1CCCc2ccccc21	241326091	LZEPETGAMYUUEE-BEFAXECRSA-N	320.436	3.631	0	50	DHAA	
Cc1cc(F)ccc1CCNC(=O)c1oc(CC(C)C)nc1C	241515507	OFWVHQDIKUBEDE-UHFFFAOYSA-N	318.392	3.602	0	50	DHAA	
CCOCC(=O)N(Cc1cccnc1)c1cc(C)ccc1Cl	241684879	QFYGNCRKWHMANK-UHFFFAOYSA-N	318.804	3.613	0	50	DHAA	
C[C@H](Sc1ncc2ccccn12)C(=O)N[C@H]1CCCC[C@H]1C	252180348	PWTGQOZKJIVDEZ-IPYPFGDCSA-N	317.458	3.510	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(CC(N)=O)cc2)cc1)N1CCCCC1	426443395	OUNVISZFBRETHF-INIZCTEOSA-N	322.452	3.928	0	50	DHAA	
CCN(CC)CC1(NC(=O)c2cccc(Cl)c2Cl)CC1	534631064	PTRJJCYKJTXMLC-UHFFFAOYSA-N	315.244	3.598	0	50	DHAA	
CO[C@H]1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1	535760608	KJVWFIRECLBBEM-FQEVSTJZSA-N	311.425	3.876	0	50	DHAA	
CC(C)(NCc1nnc(-c2ccccc2)s1)[C@H]1CCCCO1	879406416	NTLBORPRGAOYQO-CQSZACIVSA-N	317.458	3.642	0	50	DHAA	
Cc1[nH]nc2ncc(NC(=O)c3ccccc3C3CCC3)cc12	930658626	UUZCKARVFJOELL-UHFFFAOYSA-N	306.369	3.786	0	50	DHAA	
C=CC(=O)N[C@H]1CCCc2nc(-c3ccc(F)cc3)sc21	1356509466	SGYSPHWRGXSLLM-LBPRGKRZSA-N	302.374	3.629	0	50	DHAA	
CCCc1cnc(C)nc1NCc1ccccc1-n1ccnc1C	1704350187	MGZRBGXOGLINQN-UHFFFAOYSA-N	321.428	3.844	0	50	DHAA	
CN1C(=O)c2ccccc2N[C@H](c2cccc3ccccc23)N1C	1857795672	LOJMWTFIBDXEDO-IBGZPJMESA-N	317.392	3.883	0	50	DHAA	
Cc1ccc(Br)cc1[C@@H](C)N[C@H](C)c1cc[nH]n1	2325758159	APGRXPNNHWGHDI-GHMZBOCLSA-N	308.223	3.892	0	50	DHAA	
C[C@@H]1CN(C(=O)Cc2ccc(F)c(Cl)c2F)c2cnccc21	2325798164	RMZLABSQCKRZFG-SECBINFHSA-N	322.742	3.706	0	50	DHAA	
CC[C@H](Oc1cccc(C)c1)C(=O)OCc1ccc2n[nH]cc2c1	2325855396	XENJUEGMJSHZHB-SFHVURJKSA-N	324.380	3.772	0	50	DHAA	
Cc1ccc(-c2csc3ncnc(-n4nc(C)cc4N)c23)cc1	38131	MRDDAXIADLDKAK-UHFFFAOYSA-N	321.409	3.743	0	50	DHAA	
CC[C@@H](C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1	74121	HXBPKMZXDPJHMI-SECBINFHSA-N	309.822	3.767	0	50	DHAA	
Cc1ccc(NC(=S)Nc2cccnc2)c(Br)c1	112110	DCLDALCJZFMQKY-UHFFFAOYSA-N	322.231	3.961	0	50	DHAA	
COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1C	438256	JHHVPZOLXRKVRU-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)OCO2	621500	NLGPDAWGSUKHCH-VIFPVBQESA-N	320.295	3.576	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2C)ccc1OC(F)F	2795642	XHMFIINAHKRSFR-UHFFFAOYSA-N	307.296	3.857	0	50	DHAA	
Cc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccccc1	5090857	OTFIGCOBFADODT-VAWYXSNFSA-N	310.422	3.830	0	50	DHAA	
O=C(O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1F	5831689	ULPHWQUOXQAERG-UHFFFAOYSA-N	306.293	3.577	0	50	DHAA	
Fc1ccc(-n2c(S)nnc2CCc2ccccc2)c(F)c1	6402873	UDJKCFHYBLLZMU-UHFFFAOYSA-N	317.364	3.619	0	50	DHAA	
CCOc1ccc(Br)cc1CNCc1ccco1	7523722	GJCOIRQMCDBVQR-UHFFFAOYSA-N	310.191	3.731	0	50	DHAA	
Cc1nc2ccc(C(=O)O)cc2c(O)c1CC=C(Cl)Cl	8659867	POGVTVJFBCRNGY-UHFFFAOYSA-N	312.152	3.809	0	50	DHAA	
COC(=O)Nc1sc(C)c(C)c1C(=O)NC1CCCCC1	13329583	XJDFSURFJFQRSU-UHFFFAOYSA-N	310.419	3.606	0	50	DHAA	
Cc1cc(OC(C)(C)C(=O)Nc2ccon2)cc(C)c1Cl	16603713	SFUFGLQWTSQYHP-UHFFFAOYSA-N	308.765	3.741	0	50	DHAA	
CN(C)CCCn1ccc(-c2cccc(-c3ncccc3F)c2)n1	19720519	HPLHDRZKMLOMCH-UHFFFAOYSA-N	324.403	3.703	0	50	DHAA	
Cc1ccc2[nH]c(C(=O)O)c(CN(C)[C@H](C)c3ccccn3)c2c1	67803158	BVDLQHMMTCAWJA-CYBMUJFWSA-N	323.396	3.763	0	50	DHAA	
Cc1c(C(=O)N2CCC3(CCCO3)CC2)sc2ccccc12	71751511	NUDXTTGNRKKPGG-UHFFFAOYSA-N	315.438	3.995	0	50	DHAA	
CCCCn1ccnc1[C@@H]1CCCN(c2ncccc2F)C1	95499785	HWVPOCANDDLBAZ-CQSZACIVSA-N	302.397	3.601	0	50	DHAA	
O=C(CCSCc1ccccn1)Nc1cccc2ncccc12	126822630	PVNYFLOSVPNNHT-UHFFFAOYSA-N	323.421	3.892	0	50	DHAA	
COc1ccc2c(c1)OCC[C@H]2N[C@@H](C)c1cnc(C)s1	170056720	GWNXHFYUZMKKFN-IINYFYTJSA-N	304.415	3.635	0	50	DHAA	
C[C@@H](Cc1ccc(NC(=O)c2coc3ccccc23)cc1)C(=O)O	191396281	VJAPSBNLQJYAQZ-LBPRGKRZSA-N	323.348	3.948	0	50	DHAA	
COc1cccc(CNc2ccc(Cl)c(C[S@@](C)=O)c2)c1	195559144	HCSLUHOFKATJKV-OAQYLSRUSA-N	323.845	3.839	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)c1ccc2ccccc2c1O	219213048	BXUVGNKQWLZHTK-OAHLLOKOSA-N	313.397	3.577	0	50	DHAA	
O=C(CCCc1nccs1)N[C@@H]1CCc2cc(Cl)ccc21	239807492	CSJDWCDFPPZHGC-CQSZACIVSA-N	320.845	3.923	0	50	DHAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)Nc1ccccc1-c1nnc[nH]1	240333451	FDIMLHUTLURQAV-CHWSQXEVSA-N	324.409	3.584	0	50	DHAA	
CCn1ccc(CN2CCC[C@@H]2c2nc3ccccc3s2)n1	244584345	CXONUEORMKBWHK-OAHLLOKOSA-N	312.442	3.850	0	50	DHAA	
CN(C[C@@H](O)c1ccccc1Cl)[C@H]1CCc2ccccc21	247961528	FJEXHQGYPHSXAD-ZWKOTPCHSA-N	301.817	3.993	0	50	DHAA	
c1cc(CN2CC[C@H](n3cnc4c3CCCC4)C2)c2cc[nH]c2c1	299739064	JZVIZLCCCISLPU-INIZCTEOSA-N	320.440	3.690	0	50	DHAA	
C[C@@H](NC(=O)N(C)Cc1cc[nH]n1)c1ccc(C(C)(C)C)cc1	426432045	RRVBKTYIJYHRHR-CYBMUJFWSA-N	314.433	3.610	0	50	DHAA	
CN1CCC(N[C@H]2CCCc3c2sc2ccccc32)CC1	480157465	FWGBGAPJCPSOJS-INIZCTEOSA-N	300.471	3.963	0	50	DHAA	
COCCN(Cc1ccccc1F)C(=O)NC1(CC(C)C)CC1	534589982	VAVPUBFFPVPQIV-UHFFFAOYSA-N	322.424	3.562	0	50	DHAA	
CN1CCCCC[C@@H]1c1nc(C2CC2)nn1-c1cccc(F)c1	584892151	UMNURYOXVUCDPR-MRXNPFEDSA-N	314.408	3.831	0	50	DHAA	
Cc1nn(Cc2sccc2Cl)c(C)c1[C@H]1CCCC(=O)N1	664095731	LIPYSVDLWORAJG-GFCCVEGCSA-N	323.849	3.604	0	50	DHAA	
Cc1ccc([C@@H](C)C(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)o1	890458116	LYULXQNKFMWHKR-CQSZACIVSA-N	323.396	3.740	0	50	DHAA	
Cc1sc(C(C)(C)S(C)(=O)=O)nc1-c1ccc(F)cc1	899239975	AOJGYYANKNVGFE-UHFFFAOYSA-N	313.419	3.537	0	50	DHAA	
CCO[C@@H](C)c1ccc(-c2nc3ccccc3n2CCO)cc1	1506400764	GTWBLSZYUSYPGD-AWEZNQCLSA-N	310.397	3.793	0	50	DHAA	
CC[C@H](C)n1nc(C)cc1NC(=O)c1cc(F)ccc1OC	1529162077	ULMGYLQSSIVMDZ-NSHDSACASA-N	305.353	3.563	0	50	DHAA	
c1ccc(-c2ncc3c(n2)[C@@]2(CCCN(CC4CC4)C2)CC3)cc1	1704339914	QEYQZSBZZBKNDI-NRFANRHFSA-N	319.452	3.833	0	50	DHAA	
CC(C)(c1cccc(O)c1)c1nc(CCC(F)(F)F)no1	1775998840	LEKQKPWGPDFFHX-UHFFFAOYSA-N	300.280	3.596	0	50	DHAA	
Cc1ccc2cc(-c3nccn3C[C@@H]3CCCCO3)c(O)nc2c1	1857704379	PLCGFLQDRKMWGT-HNNXBMFYSA-N	323.396	3.681	0	50	DHAA	
Cc1nc(NC(=O)c2ncccc2O)cc(-c2ccccc2)c1C	1857713532	OTHARDPWWIOLCP-UHFFFAOYSA-N	319.364	3.718	0	50	DHAA	
CCOc1cccc2c1CC[C@H]2NCc1ccc(C(=O)O)cc1	1875266082	GYZABQNQTQPEBL-QGZVFWFLSA-N	311.381	3.561	0	50	DHAA	
O=C1CCC[C@@H](c2cccc(N[C@@H]3COC4(CCCC4)C3)c2)N1	1875313014	VSXTZWURERQSJF-IRXDYDNUSA-N	314.429	3.541	0	50	DHAA	
Cc1ccc(C)c(OS(=O)(=O)c2cc(C)c(C)cc2C)c1	1875318517	QNHDQOORPMERLG-UHFFFAOYSA-N	304.411	3.996	0	50	DHAA	
C=CC(=O)N(Cc1cc(C(C)(C)C)oc1C)Cc1ncoc1C	1875382482	CQJFTAGXZAAGPB-UHFFFAOYSA-N	316.401	3.897	0	50	DHAA	
C[C@@H](N)c1ccc(C(=O)NCC[C@@H]2CCc3ccccc32)cc1	2325796030	NBWBESMPWPDVFU-PBHICJAKSA-N	308.425	3.556	0	50	DHAA	
O=C(CSC1=NCCS1)Nc1cccc2ccccc12	243899	WSIFIPYIDWFKSR-UHFFFAOYSA-N	302.424	3.614	0	50	DHAA	aggregator
CCC[C@@H](C)C(=O)Nc1ccc(I)cc1	442546	VXOABTTZDKXTLH-SECBINFHSA-N	317.170	3.666	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)/C=C/c1cccs1	476432	IILVPWGJKMRGNA-MDZDMXLPSA-N	301.367	3.577	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2)ccc1NC(=O)C(C)C	556317	BUKAJQMRAQBQRD-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1	1065838	AOKWHNMSACHSFZ-ZDUSSCGKSA-N	303.402	3.931	0	50	DHAA	
CCOC(=O)N[C@@H](c1ccccc1F)[C@H]1CCCCCC1=O	1394469	YKUFZUFGJRFXKK-BBRMVZONSA-N	307.365	3.762	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](Nc3ccc(C)c(C)c3)C2=O)c(C)c1	2812119	GIKKRTRCUMRSBP-QGZVFWFLSA-N	322.408	3.664	0	50	DHAA	
Cc1sc2ncnc(S[C@@H](C)C(=O)OC(C)C)c2c1C	4056277	QKRAGBYPXNTQRQ-JTQLQIEISA-N	310.444	3.740	0	50	DHAA	
Cc1cccc(Nc2nc(C(F)(F)F)c(C(=O)O)s2)c1	4245097	RGKWMNAJAJLAOZ-UHFFFAOYSA-N	302.277	3.912	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)N(CC)C2CCCCC2)cc1	4814399	KRIVTENAUPHMAL-UHFFFAOYSA-N	302.418	3.830	0	50	DHAA	
O=C(C[C@H](c1c[nH]c2ccccc12)C(F)(F)F)OCCF	6864827	KMDRRNMWZJYKSS-LLVKDONJSA-N	303.255	3.717	0	50	DHAA	
CC(C)(C)CC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1	12381430	RDPWXIROTAYCSU-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
c1ccc(-c2noc(CN3CC[C@@H](C4CCCCC4)C3)n2)nc1	15063873	ODUFEVNRAJCBJQ-OAHLLOKOSA-N	312.417	3.534	0	50	DHAA	
Cc1nc(C(C)C)c(C(=O)O)c(-c2ccc(F)cc2)c1C(=O)O	44126299	LIGQPKDDFUGMIV-UHFFFAOYSA-N	317.316	3.716	0	50	DHAA	
Cc1ccccc1N1CCN(Cc2ccc(F)c(F)c2)CC1	55543113	BQHKTEZADZPGHI-UHFFFAOYSA-N	302.368	3.595	0	50	DHAA	
Fc1cccc(-c2nn3c(-c4ccsc4)nnc3s2)c1F	65356342	AJOZJNDBBUYKRT-UHFFFAOYSA-N	320.349	3.860	0	50	DHAA	
Cc1sc2ncnc(NCC[C@@H](C)n3ccnc3)c2c1C	65396829	YMWIKYQGNPRKLF-SNVBAGLBSA-N	301.419	3.568	0	50	DHAA	
Cc1ccc(-c2nccn2C[C@@H](c2ccco2)N2CCCC2)o1	72427090	VSZOBGNMGKXQRV-HNNXBMFYSA-N	311.385	3.882	0	50	DHAA	
Cc1nc(-n2c(C)ccc2C)nc(Cl)c1Br	77050275	DWXQHHHAWWSSAS-UHFFFAOYSA-N	300.587	3.608	0	50	DHAA	
Cc1nc(NCCCSc2ccccc2)c2nc(C)oc2n1	91381936	XAIXMAFXDIYUNF-UHFFFAOYSA-N	314.414	3.829	0	50	DHAA	
O=C(O)c1ccc(Nc2nc(Nc3ccccc3)ncc2F)cc1	170621800	KHNKXNJAARGJRO-UHFFFAOYSA-N	324.315	3.801	0	50	DHAA	
Cc1cccc(CC2(NC(=O)CCc3scnc3C)CC2)c1	215092474	YOAILABTUBBJOC-UHFFFAOYSA-N	314.454	3.584	0	50	DHAA	
Cc1c(CN(C)C(=O)c2cccc(N(C)C)c2)[nH]c2ccccc12	223641717	BXVWCGVFQCTVOS-UHFFFAOYSA-N	321.424	3.815	0	50	DHAA	
C[C@H](NC(=O)c1ccoc1)c1nc(C2C[C@H](C)C[C@@H](C)C2)no1	274066696	QKZCVMYPWYTUKB-UTUOFQBUSA-N	317.389	3.693	0	50	DHAA	
CCCCCc1nc([C@@H]2CCC[C@H](N)C2)n(CC(F)(F)F)n1	822859043	LFYIJMUXFOVVDH-NEPJUHHUSA-N	318.387	3.558	0	50	DHAA	
CCCN(CC1=Cc2cccc(OC)c2OC1)Cc1ccncc1	822910683	MRTSTEBPOYVHDC-UHFFFAOYSA-N	324.424	3.778	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)Nc1ccccc1SC	823056115	PIOAIUCYDNFLTC-ZDUSSCGKSA-N	308.447	3.831	0	50	DHAA	
Cc1ccc(-c2nc(=O)c3oc(-c4ccc(C)cc4)nc3[nH]2)cc1	825183795	WLFYNBKVNLRDKA-UHFFFAOYSA-N	317.348	3.862	0	50	DHAA	
Cc1nc([C@@H]2CCC[C@H](N)C2)n(-c2ccc(C(F)(F)F)cc2)n1	827541548	TZBHVVPJJZQMSI-YPMHNXCESA-N	324.350	3.579	0	50	DHAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)c1ccsc1	828209794	AGLQTPKPSQTHCL-CYBMUJFWSA-N	303.383	3.558	0	50	DHAA	
C[C@@H](CC(=O)N1CCC[C@](O)(c2ccc(Cl)cc2)C1)C1CC1	846351994	FMJJWAIOWABKLQ-SCLBCKFNSA-N	321.848	3.586	0	50	DHAA	
CN1CCN(Cc2ccc(-c3cc4ccccc4s3)nc2)CC1	1506396166	CTGFBFIWGOGATD-UHFFFAOYSA-N	323.465	3.711	0	50	DHAA	
CC[C@@H]1C[C@H](c2nc(-c3ccc(-n4ccnc4)cc3)no2)CCO1	1616037574	DDYQMQHUOWCBKE-GDBMZVCRSA-N	324.384	3.595	0	50	DHAA	
C[C@H](O)CC(C)(C)CN[C@H](C)c1ccc(Cl)nc1Cl	1775998060	RHTXGFXBHFQERI-VHSXEESVSA-N	305.249	3.836	0	50	DHAA	
Cc1cscc1CN[C@H](C)c1nn(-c2ccccc2)nc1C	2325856977	KYINTCWYZYKUMQ-CYBMUJFWSA-N	312.442	3.796	0	50	DHAA	
O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)OCO2	47627	GJJZTJMFTHLUPC-VMPITWQZSA-N	301.729	3.721	0	50	DHAA	
O=C1C[C@H](c2cccc(Cl)c2)c2cc3c(cc2N1)OCO3	107489	GTCITSZEPRIKRT-LLVKDONJSA-N	301.729	3.543	0	50	DHAA	
COc1ccccc1NC(=S)NCc1ccc(Cl)cc1	301679	SSQZHUIOZQWPDQ-UHFFFAOYSA-N	306.818	3.835	0	50	DHAA	
COc1ccc(C=O)cc1CSc1nc(C)cc(C(F)F)n1	373389	UAJMJTLQDUMQRF-UHFFFAOYSA-N	324.352	3.836	0	50	DHAA	
COc1cccc2cc(C(=O)Nc3c(C)cccc3C)c(=O)oc12	468654	CCWUJFJBSXKTMT-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
COc1ccc(C)cc1-n1c(S)nnc1-c1ccccc1F	610416	LMGUCQYNAIQAHN-UHFFFAOYSA-N	315.373	3.679	0	50	DHAA	
COc1ccc(CCC(=O)NCCCCc2ccccc2)cc1	2757158	SDHNOFAWJDUVRA-UHFFFAOYSA-N	311.425	3.767	0	50	DHAA	
CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccccc2Cl)c1	2762704	RKURFIKRQFSZCU-LBPRGKRZSA-N	317.772	3.949	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)c(OC)c1	4511908	JYMYJZOPIXKVED-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)no1	7306320	XYJZJIQVFIPOCJ-UHFFFAOYSA-N	304.655	3.908	0	50	DHAA	
O=C(Nc1nc2ccccc2s1)C(=O)c1c[nH]c2ccccc12	9356034	SYTPJDLWZQRDEO-UHFFFAOYSA-N	321.361	3.599	0	50	DHAA	
COc1cccc(C(=O)[C@H]2CCCN(Cc3ccc(C)o3)C2)c1	12710042	VSYFKTMCNACXJW-INIZCTEOSA-N	313.397	3.692	0	50	DHAA	
CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)Nc1cc(C)on1	13326366	PICZKUJNTPRLQU-GFCCVEGCSA-N	308.765	3.741	0	50	DHAA	
O=C(Nc1ccc(Br)cn1)OCc1ccccc1	39047175	XAHHPDSPSWOXMS-UHFFFAOYSA-N	307.147	3.593	0	50	DHAA	in-vitro
CCCCc1nc(CN(Cc2ccccc2OC)C2CC2)c[nH]1	55341928	NHHKALOZEMTOCB-UHFFFAOYSA-N	313.445	3.926	0	50	DHAA	
Cc1ccsc1CN1CCC(n2cc(CC(C)C)nn2)CC1	55369283	POBLFZYOZMFFCV-UHFFFAOYSA-N	318.490	3.684	0	50	DHAA	
Cc1ccc(-c2nccn2-c2cccc(N3CCCC3=O)c2)o1	71751814	QCJUJJUYQBBOMR-UHFFFAOYSA-N	307.353	3.568	0	50	DHAA	
CN(Cc1cccc(Br)c1)C(=O)OC(C)(C)C	82610245	DJNHISMHPSMPBN-UHFFFAOYSA-N	300.196	3.816	0	50	DHAA	
C/C(=N\Nc1ccccc1)c1ccc(OCCCN(C)C)cc1	96027320	KGQXBMDXHZFTGH-CAPFRKAQSA-N	311.429	3.853	0	50	DHAA	
Cc1cc(C)cc(C(=O)NC2CCN(C3CCCCC3)CC2)c1	177244633	HORBSVGXJANLHI-UHFFFAOYSA-N	314.473	3.830	0	50	DHAA	
CCn1ccnc1CN(C)Cc1ccc([C@@H]2CCCCO2)s1	216076805	GPMCIAUSKPEKNU-HNNXBMFYSA-N	319.474	3.838	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1Cc1nnc2n1CCCCC2	225409901	MFLLXXFLSLZGLP-MRXNPFEDSA-N	304.482	3.795	0	50	DHAA	
CCn1ccnc1[C@H]1CCCCN1Cc1cn(C(C)C)nc1C	242100123	WEMHLZJTVOYMRL-QGZVFWFLSA-N	315.465	3.716	0	50	DHAA	
CCc1cccc(CC)c1[C@H](OCCN(C)C)c1ccncc1	252490477	KUPYKINGXANIRA-HXUWFJFHSA-N	312.457	3.874	0	50	DHAA	
CCOc1cccc(NC(=O)c2cnc(O)c3ccccc23)c1	253536929	PYWJNUMXLTUROY-UHFFFAOYSA-N	308.337	3.591	0	50	DHAA	
COc1ccc(Cn2cc(-c3ccc(C(C)C)nn3)cn2)cc1	426661994	JBAGMBUFNHXTHM-UHFFFAOYSA-N	308.385	3.520	0	50	DHAA	
Cc1cc(N2CCC3(CCOC3)CC2)c2cc(F)ccc2n1	685917712	ONGCOJCFRVQYTB-UHFFFAOYSA-N	300.377	3.689	0	50	DHAA	
COc1ccc(CNCCCc2ccccc2F)c(OC)c1C	1506416748	GCIOBXZSNQYBEW-UHFFFAOYSA-N	317.404	3.874	0	50	DHAA	
NC(=S)N(c1ccccc1)c1cccc(Br)c1	1857776796	TZUVVVHQQYPNJR-UHFFFAOYSA-N	307.216	3.831	0	50	DHAA	
C[C@@H](NCc1nsc(N(C)C)n1)c1csc2ccccc12	2325734270	QJWKTLVMTABNPF-SNVBAGLBSA-N	318.471	3.670	0	50	DHAA	
Fc1cc2ncnc(N[C@@H]3CCCc4cnccc43)c2cc1F	2325822709	JWJLSCITPOULLK-OAHLLOKOSA-N	312.323	3.793	0	50	DHAA	
Cc1ccc(C)c([C@H](C)NC(=O)c2cc3ccccc3oc2=O)c1	371609	OSIDHIKSKXXEHW-AWEZNQCLSA-N	321.376	3.901	0	50	DHAA	
CCOc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1	464087	RTHPKPWBJFWRAY-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
CCc1ccc(C(=O)NC(=S)Nc2cccc(F)c2)cc1	467583	UKCUBQUTGQVYJB-UHFFFAOYSA-N	302.374	3.515	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)CSc1ccccn1	467922	TXPUMLPITIMHLS-UHFFFAOYSA-N	300.427	3.937	0	50	DHAA	
O=C(Oc1cccc2cccnc12)c1cc2ccccc2oc1=O	807607	ZTPAPZZJNWZKJZ-UHFFFAOYSA-N	317.300	3.560	0	50	DHAA	
O=c1c2ccccc2ncn1CCOc1cccc2ccccc12	2863224	WDMWUXPXSMBYSV-UHFFFAOYSA-N	316.360	3.629	0	50	DHAA	
CC[C@H]1C(C)=[N+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	3151810	OMLHKAHMGDKJFE-NSHDSACASA-N	320.356	3.612	0	50	DHAA	
CCOC(=O)[C@H](CC)Oc1ccc(Br)cc1Cl	6596282	WNSSBPHCVOXZPZ-JTQLQIEISA-N	321.598	3.823	0	50	DHAA	
Oc1cccc([C@H](O)CNCc2ccc(Cl)cc2Cl)c1	19871706	FDMOJDWENIPPIZ-OAHLLOKOSA-N	312.196	3.522	0	50	DHAA	
Cc1c(NC(=O)C2CCCCC2)cccc1NC(=O)C1CC1	36567609	DAUDNGGZFUPKCQ-UHFFFAOYSA-N	300.402	3.862	0	50	DHAA	
Cc1ccc(C)c(N2CCN(Cc3ccc(F)cc3F)CC2)c1	55291995	NXVSOQDGEMYDBW-UHFFFAOYSA-N	316.395	3.904	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(-c2cccnc2C(=O)O)cc1	65349255	PGGVCDIQGVFMLF-UHFFFAOYSA-N	314.341	3.794	0	50	DHAA	in-vitro
O=C([C@H](c1ccccc1)C1CCCC1)N1CC(c2ccncc2)C1	72166520	MAWBPQNPPRPOMU-HXUWFJFHSA-N	320.436	3.981	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)Cc1ccc(CCC(C)(C)O)cc1	72453463	PVEIPQDOFXHKTR-INIZCTEOSA-N	312.457	3.978	0	50	DHAA	
Cc1ccccc1[C@@H](C(=O)N(C)C1CCCCCC1)N(C)C	95518911	PUENUPPBQUATAU-SFHVURJKSA-N	302.462	3.779	0	50	DHAA	
CCn1cc(CN(C)Cc2ccc(C(F)(F)F)cc2F)cn1	97394290	DURHRQNBIGUDBD-UHFFFAOYSA-N	315.314	3.693	0	50	DHAA	
Fc1cc2ncnc(NCCc3ccccc3F)c2cc1F	140362743	WVVRHDLGKWMQHC-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
O=C(Nc1ccc2c[nH]nc2c1)c1c[nH]cc1-c1ccc(F)cc1	173034825	RLPAEIUQPCRXBL-UHFFFAOYSA-N	320.327	3.949	0	50	DHAA	
COc1ccc(C2(NC(=O)c3csnc3C)CCCC2)cc1	179683149	OZHHCUFYOFAQHT-UHFFFAOYSA-N	316.426	3.659	0	50	DHAA	
O=C(Nc1ncccc1-c1ccccc1)[C@@H]1CSCCS1	181439410	YPHBRAPSKHWDJQ-AWEZNQCLSA-N	316.451	3.536	0	50	DHAA	
CC(C)OCc1cccc(NC(=O)N2CCS[C@@H](C)CC2)c1	192240714	MRIDTHKCOBHMFS-AWEZNQCLSA-N	322.474	3.971	0	50	DHAA	
NCc1ccc(C(=O)N2CCc3cc(-c4ccccc4)ccc32)o1	195543350	WYKDGKNBWAJDEV-UHFFFAOYSA-N	318.376	3.608	0	50	DHAA	
C[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1Cl	214482820	YGYTYIKCSBQKLN-SNVBAGLBSA-N	304.729	3.956	0	50	DHAA	
CC(C)N1CCCN(Cc2ccc([C@@H]3CCCCO3)s2)CC1	216079453	GYRAJBAVLASRKU-KRWDZBQOSA-N	322.518	3.906	0	50	DHAA	
Cn1c(-c2ccccc2)nnc1N(Cc1ccccc1F)C1CC1	225686998	AVHWVIPCVNIZFJ-UHFFFAOYSA-N	322.387	3.790	0	50	DHAA	
Cc1c(C(=O)N(C)C2CCNCC2)oc2c1ccc1ccccc12	237121862	HYDDCJGQRXDPCX-UHFFFAOYSA-N	322.408	3.718	0	50	DHAA	
CC(C)C[C@@H]1CN(Cc2cccc3cccnc23)CC[C@]1(C)O	248267110	OOUMWTSJSCLEGN-QUCCMNQESA-N	312.457	3.854	0	50	DHAA	
CC[C@H](OC1CCCC1)C(=O)Nc1cccc([C@@H](C)C(=O)O)c1	263362383	YTRJTIRHPMAFNZ-WBMJQRKESA-N	319.401	3.551	0	50	DHAA	
C[C@@]1(C(=O)NCc2ccc(-c3ccc(F)cc3)o2)CCCCO1	299776058	MVINBOLHINMULU-SFHVURJKSA-N	317.360	3.661	0	50	DHAA	
C(=C/[C@H]1CCCN1Cc1nc(C2CC2)no1)\c1cccs1	375174181	FQYZTYMUQBVGGY-SBDDDAINSA-N	301.415	3.686	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)C(=O)NCCSC(C)C	534649898	FKHFGLCHIILDNP-ZDUSSCGKSA-N	310.463	3.539	0	50	DHAA	
Oc1ccc(C2CCN(Cc3cncc(Cl)c3)CC2)cc1	621243018	HDRMBKFILPYGPV-UHFFFAOYSA-N	302.805	3.820	0	50	DHAA	
C[C@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccccc1	656497715	BWKBUQULWMIYFV-LBPRGKRZSA-N	309.394	3.835	0	50	DHAA	
C[C@H]1Cc2cc(NC(=O)c3ccccc3OC(F)F)ccc2O1	825703770	NEXMGHZPODWLKV-JTQLQIEISA-N	319.307	3.864	0	50	DHAA	
CC(C)[C@H](NCc1cn(C2CC2)nn1)c1ccccc1Cl	906286346	BIFYPWTVBZCDNT-INIZCTEOSA-N	304.825	3.753	0	50	DHAA	
CCc1cnccc1[C@@H](C)NC(=O)Nc1cncc(Cl)c1	932119563	PXYFJLHZKFBSGW-SNVBAGLBSA-N	304.781	3.575	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)NCc2cc(C(C)C)on2)cc1	952964563	MMEMILWSQQSSCA-CYBMUJFWSA-N	318.442	3.903	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)C[C@@H]2CCCC[C@H]2C)[nH]c1C	1455767620	WUPYTBPDLIZIQT-KCXAZCMYSA-N	303.450	3.906	0	50	DHAA	
Cc1ccc2nc(O)c(-c3nccn3[C@H]3CCC[C@@H](O)C3)cc2c1	1857685781	TXWNMMFREGIECP-LSDHHAIUSA-N	323.396	3.588	0	50	DHAA	
Cc1ccc2c(c1)c(CCNCc1c(Cl)n[nH]c1C)cn2C	2325858926	GTTQUOPHGLGIJZ-UHFFFAOYSA-N	316.836	3.504	0	50	DHAA	
COc1ccc(-c2ocnc2Cc2ccccc2)cc1C(=O)O	2356161417	VCQHIQBIIJVYCW-UHFFFAOYSA-N	309.321	3.639	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1	87126	DCDCMXNHFGOWSG-UHFFFAOYSA-N	301.342	3.836	0	50	DHAA	
Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccccc1	127669	SQXCLJSWOXEJEY-UHFFFAOYSA-N	309.394	3.735	0	50	DHAA	
CCc1cc(=O)oc2cc(OCc3ccc(OC)cc3)ccc12	451617	YIYJEZSEAMQWDA-UHFFFAOYSA-N	310.349	3.943	0	50	DHAA	biogenic
CCCCCC[C@@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21	4031217	IIJGJKRJUQFMFW-MRXNPFEDSA-N	300.446	3.882	0	50	DHAA	
Cc1ccc(NC(=O)OC[C@@H]2CCCN3CCCC[C@H]23)cc1	4577403	YCRSHLANMADACD-DOTOQJQBSA-N	302.418	3.808	0	50	DHAA	
CCCN1CCN(C(=O)Nc2ccc([C@H](C)CC)cc2)CC1	6741705	XZPBRIBOWWZQMC-OAHLLOKOSA-N	303.450	3.760	0	50	DHAA	
Nc1nc(Nc2ccc(F)cc2)nc(-c2cc3ccccc3o2)n1	9318274	GERNNSBERYMMFB-UHFFFAOYSA-N	321.315	3.750	0	50	DHAA	
CCCN1CCC(NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1	16604934	FDEJGTUKIDLAJJ-UHFFFAOYSA-N	318.505	3.584	0	50	DHAA	
CC[C@H](C)c1ccccc1OCCCCN1CCN(C)CC1	20118137	MHYJGFGMYIXMLH-KRWDZBQOSA-N	304.478	3.607	0	50	DHAA	
CC(=O)c1ccc(NC(=O)NCCCOC2CCCCC2)cc1	42755051	YOVZRVGAHJHTCQ-UHFFFAOYSA-N	318.417	3.750	0	50	DHAA	
CNc1ncc(-c2ccc(O)c(OC)c2)c(-c2ccc(C)cc2)n1	65384747	DPUVHSLOINAYSW-UHFFFAOYSA-N	321.380	3.875	0	50	DHAA	
COc1c(F)cc([C@H]2CC(=O)Nc3cc(O)ccc32)cc1Cl	65488121	ZGDRSUTYOQEMHC-LLVKDONJSA-N	321.735	3.667	0	50	DHAA	
Cc1cccc([C@@H]2CCCN(C(=O)c3csc(C)n3)C2)c1	77357504	XTVQJZKMQVTFAY-OAHLLOKOSA-N	300.427	3.780	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cc(C)nn2C)C1	91462239	ALKTWEUSUWXWPJ-SFHVURJKSA-N	303.450	3.604	0	50	DHAA	
CC(C)OC(=O)N1[C@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F	100301024	OXSZAMMJCBDIBS-YUMQZZPRSA-N	317.229	3.655	0	50	DHAA	
O=C(Nc1cccc(C(F)F)c1)NC1Cc2ccccc2C1	184200163	OUYSUAFXQRIKDV-UHFFFAOYSA-N	302.324	3.913	0	50	DHAA	
O=C(NCc1nc(-c2ccc(F)cc2)cs1)[C@@H]1CC12CCC2	222831414	VKUWMYUILXYDBK-ZDUSSCGKSA-N	316.401	3.756	0	50	DHAA	
CCc1ccc(Cl)c(CC)c1NC(=O)N1CC[C@@H](O)[C@@H](C)C1	225610439	OQHZEJARZFIVDS-XHDPSFHLSA-N	324.852	3.699	0	50	DHAA	
CSCc1ccc(C[C@H]2CC(=O)N(c3ccccc3)C2)nc1	244899976	ZTSYHEGFLXLKOM-HNNXBMFYSA-N	312.438	3.540	0	50	DHAA	
CC[C@@H](C(=O)Nc1c(C(F)F)n[nH]c1C)c1ccc(OC)cc1	252485449	GVWMSBYPDMPCIC-GFCCVEGCSA-N	323.343	3.797	0	50	DHAA	
Brc1ccc([C@@H]2CCCN2Cc2ccon2)s1	253427446	ZUFUCCAGSDVELR-JTQLQIEISA-N	313.220	3.836	0	50	DHAA	
Cc1nc(CCN(C)C(=O)Nc2ccc(C)c(C(C)C)c2)no1	299796798	POJXEBFCGRMQMN-UHFFFAOYSA-N	316.405	3.516	0	50	DHAA	
COC(=O)CCCn1c(COc2ccccc2)nc2ccccc21	328593403	UBTHTSRTNFEFMC-UHFFFAOYSA-N	324.380	3.569	0	50	DHAA	
c1ccc2c(c1)OCC[C@@H]2c1nc(-c2ccc3nc[nH]c3c2)no1	356998995	ZZUUJDZFAPYXFS-ZDUSSCGKSA-N	318.336	3.527	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1ccc(-c2cncc(N)c2)cc1	426486076	XJAPFBQSFWHVGK-IBGZPJMESA-N	321.424	3.902	0	50	DHAA	
Cc1csc2ncnc(NCc3c(C4CCC4)cnn3C)c12	656472859	CFTMGEYBKUFBCC-UHFFFAOYSA-N	313.430	3.613	0	50	DHAA	
CC[C@H](C)Cc1nc(Cc2cccnc2)n(-c2cccc(C)n2)n1	670466105	OQQYXBODPCNVLF-AWEZNQCLSA-N	321.428	3.545	0	50	DHAA	
CC1(C)CCN(C(=O)Nc2nncs2)C[C@H]1c1ccccc1	929096444	HUHXLGJNBVYSOT-ZDUSSCGKSA-N	316.430	3.586	0	50	DHAA	
Cc1cccc(N2CCC(NCCCc3ccccn3)CC2)c1C	1506404616	ZACKWTQHYSEXLQ-UHFFFAOYSA-N	323.484	3.890	0	50	DHAA	
CC[C@H](NC1CCN(Cc2ccco2)CC1)c1cc(C)ccn1	1506406285	ZOBXWAKOKNLCPG-SFHVURJKSA-N	313.445	3.688	0	50	DHAA	
COC(=O)[C@@H](Sc1ccc(C)cn1)c1cc(F)cc(F)c1	1875334222	FOCMTAZRELULBB-AWEZNQCLSA-N	309.337	3.675	0	50	DHAA	
Cc1ccn(-c2ccc(CN[C@@H]3CCCc4occc43)cc2)n1	2325773901	VFIADVOBQKZYBU-GOSISDBHSA-N	307.397	3.941	0	50	DHAA	
O=C1C[C@H](CO)CN1c1ccc(-c2csc3ccccc23)cc1	2325860961	AEVHNOJQTKFYHJ-ZDUSSCGKSA-N	323.417	3.914	0	50	DHAA	
O=C(N[C@H]1CCC[C@H](F)C1)c1cncc(-c2ccc(F)cc2)c1	2325865341	YSYZNBMIXSIDCN-IRXDYDNUSA-N	316.351	3.898	0	50	DHAA	
c1cnc2c(-c3cnc4c(N5CCCC5)nccn34)cccc2c1	2356156528	GGYMYBMNMAIJCX-UHFFFAOYSA-N	315.380	3.545	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3cccc(OC)c3)on2)cc1	423704	NZTZUAAUXMLRCQ-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
O=S(=O)(Cc1ccccc1)Nc1cc(Cl)cc(Cl)c1	439117	HBKOJBASMHLAIW-UHFFFAOYSA-N	316.209	3.935	0	50	DHAA	
C[P@](=O)(Nc1ccc2c(c1)OCCO2)Oc1ccccc1	448078	HFMXIJIQKSPMHT-OAQYLSRUSA-N	305.270	3.772	0	50	DHAA	
O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1	451316	PYIBSZJMCOLKKK-UHFFFAOYSA-N	304.349	3.913	0	50	DHAA	
Cc1cc(C)nc(NC(=O)COc2ccc3ccccc3c2)c1	2774201	PXJKVQPSOFSRPK-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(CCOc2ccc(Br)cc2)C1	4906514	ASINSSNRTKKCSK-CHWSQXEVSA-N	312.251	3.806	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1ccc(Br)cc1C	13325686	NXVAAVAHNZEAGV-UHFFFAOYSA-N	323.190	3.869	0	50	DHAA	
O=C(c1cn2cc(Cl)ccc2n1)N1CC[C@@H]1c1ccccc1	20514502	YUCIEDSJECHXOO-OAHLLOKOSA-N	311.772	3.575	0	50	DHAA	
Cc1ccc(C)c(N2CCN(Cc3ccc(F)c(F)c3)CC2)c1	55292357	WZTSUSYKIPJROS-UHFFFAOYSA-N	316.395	3.904	0	50	DHAA	
CC(C)[C@@H](C)N(Cc1ccco1)C(=O)c1cnc2ccccn12	55325735	UGAYZYXEZQPSRH-CQSZACIVSA-N	311.385	3.614	0	50	DHAA	
Cc1ccc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cc1C	63857434	GBGQCJSZLOBPQK-UHFFFAOYSA-N	318.446	3.774	0	50	DHAA	
C[C@H](O)c1cccc(N2CCC(Cc3ccccc3F)CC2)n1	96154078	YVNALDJQTIHCEP-AWEZNQCLSA-N	314.404	3.733	0	50	DHAA	
Cc1nn2c(=O)cc(-c3ccc(F)cc3)[nH]c2c1-c1ccccc1	100129933	VHZJOLZGSQPBPA-UHFFFAOYSA-N	319.339	3.804	0	50	DHAA	
Clc1ccccc1-c1cnc(CN2CC[C@@]3(CCOC3)C2)o1	153723241	BAJODZHOMWZGIK-QGZVFWFLSA-N	318.804	3.607	0	50	DHAA	
c1ccc2c(c1)NCCC[C@@H]2NCc1ccnc(N2CCCC2)c1	170085034	HMKVGAMGARCQIW-IBGZPJMESA-N	322.456	3.718	0	50	DHAA	
COc1ccc([C@@H](C)CC(=O)N(Cc2ccncc2)C2CC2)cc1	175760021	ANUZPOPIZFHYHQ-HNNXBMFYSA-N	324.424	3.775	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)c1ncncc1Cl)CC2	189214901	ZWEJOUCGBODWMV-OAHLLOKOSA-N	315.804	3.671	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)c1ccccc1C(F)(F)F	219762836	PFUYLCKRCNKTAP-GFCCVEGCSA-N	315.335	3.737	0	50	DHAA	
Cc1cc(NC(=O)N2CCC[C@@H](c3cc(F)ccc3F)C2)on1	252504774	VKYQLKVXVMLSRM-LLVKDONJSA-N	321.327	3.673	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)[C@@H](C)c2cccs2)c1	263183392	HNKXKCKLXOFGOQ-MNOVXSKESA-N	303.383	3.678	0	50	DHAA	
CCc1csc(CNC(=O)N(Cc2ccsc2)C2CC2)n1	426383823	LAJNIKHOMAFNLC-UHFFFAOYSA-N	321.471	3.641	0	50	DHAA	
CCN(Cc1cccs1)C(=O)[C@H](O)[C@@H](C)c1ccc(C)cc1	491481661	ZOHUUIBNLYFEEM-WMLDXEAASA-N	317.454	3.570	0	50	DHAA	
COCC1(CNC(=O)N(Cc2ccsc2)C2CCCC2)CC1	534651688	XHZRIUWGZLNXLS-UHFFFAOYSA-N	322.474	3.629	0	50	DHAA	
Cc1nsc(C)c1CN1CCC(c2ccnc(Cl)n2)CC1	952884038	SAPGHMVJZBCEAB-UHFFFAOYSA-N	322.865	3.583	0	50	DHAA	
O[C@@H]1CCC[C@@]12CCCN(Cc1ccc(-c3ccccn3)cc1)C2	1704297466	SWXFYROGIJFRTG-RTWAWAEBSA-N	322.452	3.876	0	50	DHAA	
CCCSCc1nnc2sc(-c3ccc(C)cc3)nn12	1772491365	FSVRWNDLQHUYGP-UHFFFAOYSA-N	304.444	3.804	0	50	DHAA	
Cc1cncc(CC(=O)N2CCC[C@H]2c2cccc(Cl)c2)c1	2325743778	KKNJQFHEHQASFG-KRWDZBQOSA-N	314.816	3.950	0	50	DHAA	
Cc1nc(-c2ccccn2)sc1-c1ccc2c(c1)C[C@H](N)C2	2325858181	BXUBSTXLQSXTDL-OAHLLOKOSA-N	307.422	3.606	0	50	DHAA	
Cc1cccc2c1CCC[C@H]2NC(=O)c1cc(C2(C)CC2)n[nH]1	2325873806	UGHARNCESKCFSC-OAHLLOKOSA-N	309.413	3.577	0	50	DHAA	
O=C(c1ccccc1)[C@H](c1ccccc1)n1nnc2ccccc21	317877	DVVYSUCBMDZKKF-IBGZPJMESA-N	313.360	3.904	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)NC1C2CC3CC(C2)CC1C3	433197	WXSZFZTVRFKYBA-UHFFFAOYSA-N	319.832	3.660	0	50	DHAA	
Nc1c(-c2ccc(Br)cc2)cnn1-c1ccccc1	4290741	AUCFGUZVXRNULP-UHFFFAOYSA-N	314.186	3.884	0	50	DHAA	
Cc1cccc(-c2noc(CNC(=O)c3cc(C)ccc3C)n2)c1	4857058	SBCXFNQTTOZGFY-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
COc1cc(/C=C2\C(=O)N(c3cccc(C)c3)N=C2C)ccc1O	5747835	VUMMYYJJFKVJIE-YBEGLDIGSA-N	322.364	3.515	0	50	DHAA	
CCCCn1c(C)c(C)c2c(NCc3ccncc3)ncnc21	9423000	CHGJPPJIXAHIQQ-UHFFFAOYSA-N	309.417	3.855	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN(CCO)C(C)C	11661950	PBFAQJFVRRJCLD-UHFFFAOYSA-N	308.809	3.506	0	50	DHAA	
c1ccc(CCC[C@H]2CN(C3CCSCC3)CCO2)cc1	14960338	HEUJGRSINBIVDW-SFHVURJKSA-N	305.487	3.606	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)O/N=C/c1ccco1	34132863	VMQAQWBPGLEEDH-FRKPEAEDSA-N	314.124	3.543	0	50	DHAA	
CCc1c(C)sc2ncn([C@@H](C)Cc3cccnc3)c(=O)c12	42496562	HZQIRUXJORZROR-NSHDSACASA-N	313.426	3.528	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2ccncc2)n(-c2ccccc2)n1	61719015	BCAICGYWNNKTNM-UHFFFAOYSA-N	306.369	3.643	0	50	DHAA	
Cc1ccc2nc(-c3cc(Cl)ccc3OCC(=O)O)[nH]c2c1	67725820	MLEDTWUBJJHIOC-UHFFFAOYSA-N	316.744	3.655	0	50	DHAA	
c1ccc(CCc2n[nH]c(-c3cn[nH]c3-c3cccs3)n2)cc1	67908616	VCOLAUURSIJYJH-UHFFFAOYSA-N	321.409	3.709	0	50	DHAA	
Cc1c(C(=O)O)sc2ncnc(N[C@H](C)c3cccs3)c12	70442362	WAIKOFPGOOKHPG-MRVPVSSYSA-N	319.411	3.933	0	50	DHAA	
CCCc1cc(Cn2ccnc2-c2ccc(F)c(F)c2F)on1	72152111	OUFOWSBXRHLSDQ-UHFFFAOYSA-N	321.302	3.956	0	50	DHAA	
CSCC1CCN(Cc2ccc(CCC(C)(C)O)cc2)CC1	72433749	REQXIBCHJIOKGH-UHFFFAOYSA-N	321.530	3.965	0	50	DHAA	
C[C@H]1c2cc(F)ccc2CCN1C(=O)c1cccc2nccnc12	97301277	NVEZFMQGAWOPPY-LBPRGKRZSA-N	321.355	3.528	0	50	DHAA	
C[C@H]1C[C@H](Nc2ccccc2OCC(F)(F)F)CCN1C	127858731	XCCGGIRRAMMMSR-NWDGAFQWSA-N	302.340	3.522	0	50	DHAA	
CCc1ccc(CC(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1	151741395	ZGPCORQPPTWANV-UHFFFAOYSA-N	320.396	3.524	0	50	DHAA	
Oc1ccc(C2CCC(N[C@H]3CCO[C@@H](C4CC4)C3)CC2)cc1	155113366	WRQWNDSBORMSRQ-HYRAECKPSA-N	315.457	3.966	0	50	DHAA	
CC(=O)N1N=C(c2cccc(F)c2)C[C@H]1c1ccccc1F	170618933	ARNOWHMCQULDKL-KRWDZBQOSA-N	300.308	3.662	0	50	DHAA	
C[C@H](C[C@@H](O)c1ccco1)Nc1ccnc(-c2ccccc2)n1	170663205	DJDWUQLTNQPYFC-UKRRQHHQSA-N	309.369	3.661	0	50	DHAA	
CC(C)c1nc(C2(NC(=O)C3[C@H]4CCCC[C@H]34)CCCC2)no1	175808886	VCGQQXRQWKNGJQ-STQMWFEESA-N	317.433	3.515	0	50	DHAA	
Cc1ccc2c(c1)C(=O)c1sc3ccccc3c1[Si]2(C)C	195810897	SSHVTPJICXDQNR-UHFFFAOYSA-N	308.478	3.577	0	50	DHAA	
CSc1nc(C(=O)N2CCCC[C@H]2c2cc(C)on2)cs1	223749308	OXOGESXRZHBUCX-LBPRGKRZSA-N	323.443	3.529	0	50	DHAA	
Fc1ccc(/C=C/CNc2nnc(-c3ccncc3)o2)c(F)c1	225609895	IHYKDMOYUWDTII-OWOJBTEDSA-N	314.295	3.535	0	50	DHAA	
Cc1c(C(=O)N2CCCCCCC2)c2cc(O)ccc2n1C	252506893	WCRQECMZVXFYBO-UHFFFAOYSA-N	300.402	3.599	0	50	DHAA	
CCC1(C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)CCOCC1	253420415	ISVFVGWUHPSYQB-NVXWUHKLSA-N	319.420	3.785	0	50	DHAA	
C[C@H]1C[C@H](c2ccc(F)cc2)CN1Cc1ccc(C(=O)O)cc1	263582988	ZHURRPHUOSXBDU-GUYCJALGSA-N	313.372	3.902	0	50	DHAA	
Cc1ccc([C@H]2OCCC[C@@H]2CNC(=O)c2cncc(C)c2)cc1	266320332	GNRXTCONWPTTQQ-IEBWSBKVSA-N	324.424	3.596	0	50	DHAA	
O=C(c1coc(C2CCCCC2)n1)N1CCC[C@@H]1[C@@H]1CCCO1	408085543	APPVQFQEXLXJJX-CVEARBPZSA-N	318.417	3.506	0	50	DHAA	
CCOC[C@@H]1CCCCN1C(=O)C[C@@H](C)c1ccccc1OC	408520079	CBLUTAXUAINVRX-CVEARBPZSA-N	319.445	3.606	0	50	DHAA	
Cc1cccc2c1OCC[C@H]2N[C@@H]1CCCc2scnc21	623968700	KZSVHKGMOYLTDZ-ZIAGYGMSSA-N	300.427	3.942	0	50	DHAA	
CN(CC1CCCC1)C(=O)c1ccc(-c2n[nH]c(C3CC3)n2)cc1	673962987	ZEIOVESHWXEMPA-UHFFFAOYSA-N	324.428	3.611	0	50	DHAA	
C[C@H](COc1ccccc1)NCC1(N2CCCCC2)CCCC1	821376742	ANGFXEMTBVNNAR-GOSISDBHSA-N	316.489	3.842	0	50	DHAA	
Cc1cnn(C)c1NC(=O)N1CC2(CC=CC2)[C@@H]1c1ccccc1	931894263	MALMOGSWHNSXKS-INIZCTEOSA-N	322.412	3.654	0	50	DHAA	
O=C(Cn1cccc1)N1CCCC[C@@H]1CCc1cccs1	952873447	KIEIYENWEHURHM-OAHLLOKOSA-N	302.443	3.564	0	50	DHAA	
COc1ccc(F)c(-c2nccn2CC[C@@H]2CCCOC2)c1	1857679661	PLYOXUCABDOANC-ZDUSSCGKSA-N	304.365	3.515	0	50	DHAA	
Cc1ccnc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)n1	2325726863	GOLHXJJOULAQKM-AEGPPILISA-N	322.474	3.881	0	50	DHAA	
CCOC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1	95091	QWOREVAINGOWBO-UHFFFAOYSA-N	300.383	3.881	0	50	DHAA	
Oc1ccc(Nc2ncnc3ccc(Br)cc23)cc1	99114	NUEYAAFFKDXSJP-UHFFFAOYSA-N	316.158	3.842	0	50	DHAA	
COC(=O)c1sc(C(F)(F)F)c(-c2ccccc2)c1N	108538	FYUVISRLFPIWPP-UHFFFAOYSA-N	301.289	3.803	0	50	DHAA	in-vitro
COc1cccc2sc(NC(=O)/C=C/c3ccccc3)nc12	440672	DRLZWTNDPUAMHQ-ZHACJKMWSA-N	310.378	3.957	0	50	DHAA	
COc1cc(Br)ccc1NC(=O)c1ccc(F)cc1	474900	YDXSXGMZIDREHA-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
O=c1cc(Oc2cc(=O)oc3ccccc23)c2ccccc2o1	477015	HVDGPZBCKHFQGC-UHFFFAOYSA-N	306.273	3.692	0	50	DHAA	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1	572694	ZDGZJLRIRKBZDD-UHFFFAOYSA-N	303.427	3.809	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)C[C@H](C)c2ccccc2)cc1	860144	GGUDANQDVPBCOK-AWEZNQCLSA-N	310.397	3.802	0	50	DHAA	
CCN(CC)CCC[C@@H](C)Nc1nc(C)nc2ccccc12	2075184	UYSILKUEMQOYJF-CQSZACIVSA-N	300.450	3.861	0	50	DHAA	biogenic
CCCC[C@H](CC)C(=O)N1CCN(c2ccccc2F)CC1	2988340	KKWKIHYYYCZWCJ-HNNXBMFYSA-N	306.425	3.691	0	50	DHAA	
Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)n[nH]1	3550412	SHPBQKSSZVHPPB-UHFFFAOYSA-N	324.409	3.511	0	50	DHAA	
Cc1ccc2nc(-c3cccc(NC(=O)[C@H]4CCCO4)c3)oc2c1	4841133	MJBVTZHLBHEKQI-MRXNPFEDSA-N	322.364	3.921	0	50	DHAA	
COc1ccc(CNC(=O)c2ccc(C)c(Cl)c2)cc1OC	4841288	BHWRVYDFYCJXBT-UHFFFAOYSA-N	319.788	3.596	0	50	DHAA	
CC(C)(C)C(=O)Nc1cccc(C(=O)NC2CCCCC2)c1	10279796	TYPUKBQUWIJEAP-UHFFFAOYSA-N	302.418	3.734	0	50	DHAA	
COc1ccc(C[C@H](C)NCc2ccccc2F)cc1OC	12383605	PRPJCZIPKBGMGL-ZDUSSCGKSA-N	303.377	3.564	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H](Cc2ccc(C(=O)O)cc2)C1	35571265	IJJPVMBONQLUCI-CQSZACIVSA-N	319.401	3.574	0	50	DHAA	
CC[C@H](c1ccc(OC)cc1)N(CC)C(=O)c1cccn1C	55131746	USYFAPGNKXSKBD-MRXNPFEDSA-N	300.402	3.647	0	50	DHAA	
CCCN1CCC(N[C@@H](c2ccncc2)c2ccccc2C)CC1	65394144	NFMCAEKBWHNJMU-NRFANRHFSA-N	323.484	3.943	0	50	DHAA	
COc1cccc([C@@H]2CCN2C(=O)c2csc(C(C)=O)c2)c1	97815235	UKQZOLSLONSVGS-HNNXBMFYSA-N	315.394	3.547	0	50	DHAA	
Fc1ccc(NC2CCN(Cc3ccc4cn[nH]c4c3)CC2)cc1	179426291	JVTOGBJOYIJTAU-UHFFFAOYSA-N	324.403	3.779	0	50	DHAA	
FC(F)(F)c1ccccc1[C@@H]1CN(Cc2ccccn2)CCO1	182386091	VVOWZBXFUFNVOG-INIZCTEOSA-N	322.330	3.674	0	50	DHAA	
Cc1ccccc1C1(C(=O)Nc2ccc3c(c2)N(C)CC3)CC1	183028913	IILNNGCHRPCNHF-UHFFFAOYSA-N	306.409	3.658	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)c2cccc3c2CCC3)c1	263362747	YVXFOLQVCDWFTJ-LBPRGKRZSA-N	309.365	3.616	0	50	DHAA	
c1cc([C@@H]2CCCN2c2nc(C3CCCCC3)ns2)n[nH]1	333761814	CSPGRZHCYOAQCE-ZDUSSCGKSA-N	303.435	3.650	0	50	DHAA	
CCCc1nc(CN2CCC[C@@H](C[C@H]3CCOC3)C2)cs1	369416422	GPCIPJPHSSZSTL-LSDHHAIUSA-N	308.491	3.734	0	50	DHAA	
CN1C(=O)N([C@@H]2C[C@H]2C2CCCCC2)C(=O)C12CCCCC2	431351434	ABXJXZUKHGVYQR-LSDHHAIUSA-N	304.434	3.552	0	50	DHAA	
CN1CCCCC[C@H]1c1nc(C2CC2)nn1-c1cccc(F)c1	584892148	UMNURYOXVUCDPR-INIZCTEOSA-N	314.408	3.831	0	50	DHAA	
Cn1nccc1[C@@H]1OCCC[C@H]1CNc1cnc2ccccc2c1	657424866	IVJLTELCIPEBCY-HNAYVOBHSA-N	322.412	3.548	0	50	DHAA	
C[C@@H](Nc1ccc(C(F)(F)F)c(Cl)n1)c1ncccn1	1615587312	JJBCOMRPABBOPM-SSDOTTSWSA-N	302.687	3.717	0	50	DHAA	
COc1c(Cl)ccc(Cl)c1C(=O)NCc1ccccc1	94873	GUCMJFGUMJODIV-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3F)nc2C1	204286	FODASSOVHRKQKN-UHFFFAOYSA-N	318.373	3.690	0	50	DHAA	
O=C(NCc1cccnc1)C(c1ccccc1)c1ccccc1	299745	DDBGPCYFXBKLDD-UHFFFAOYSA-N	302.377	3.530	0	50	DHAA	
CCC(=O)n1nc(-c2ccccc2)nc1NCc1ccccc1	610174	UFHRQHSRIANHJQ-UHFFFAOYSA-N	306.369	3.607	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	621523	SJNFWONSYYVACZ-UFBFGSQYSA-N	303.189	3.682	0	50	DHAA	
O=C1c2ccccc2C(=O)N1Nc1ccc(Cl)cc1Cl	3104629	ROGGDKGWFBJEND-UHFFFAOYSA-N	307.136	3.617	0	50	DHAA	
O=S(=O)(Oc1ccccc1Cl)c1ccc(Cl)cc1	3122168	HOGFADOEQYYQAL-UHFFFAOYSA-N	303.166	3.761	0	50	DHAA	
CCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1	4284683	DOFUMFWPMFWIGO-UHFFFAOYSA-N	304.365	3.545	0	50	DHAA	
O=c1ccc(-c2ccco2)nn1Cc1ccc(Cl)cc1Cl	5387964	ZMULODHEUGSRPA-UHFFFAOYSA-N	321.163	3.858	0	50	DHAA	
CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1	5558809	VLHMIJWUAIQCIZ-GFCCVEGCSA-N	303.333	3.630	0	50	DHAA	
CC(=O)c1ccc(N2CCN(CC3CCCCC3)CC2)cc1	6667522	HVVXBSVAIPJESK-UHFFFAOYSA-N	300.446	3.592	0	50	DHAA	
CC(C)n1ncc2c(C(=O)Nc3cccnc3)cc(C3CC3)nc21	12542516	YARJPSOPOBVSEW-UHFFFAOYSA-N	321.384	3.537	0	50	DHAA	
COCCN(Cc1nc(-c2cccc(F)c2)oc1C)C(C)C	12597279	JNALGENJSFNAKT-UHFFFAOYSA-N	306.381	3.646	0	50	DHAA	
COc1ccc(CC[C@H]2CCCN(C(=O)c3ccccn3)C2)cc1	15065321	PWDUMZJFZSDZLM-QGZVFWFLSA-N	324.424	3.575	0	50	DHAA	
O=C(COc1ccc(F)cc1Cl)Nc1ccc(Cl)cn1	16580162	MGDQHKLNKHAZGT-UHFFFAOYSA-N	315.131	3.545	0	50	DHAA	
Nc1nc2c(s1)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2	32092052	WMTRGIXFVMPDQX-SSDOTTSWSA-N	314.197	3.506	0	50	DHAA	
OC1=Nc2ccc(Br)cc2[C@H](c2ccccc2)NC1	53995167	OHKBVRBTRGJEMT-HNNXBMFYSA-N	317.186	3.730	0	50	DHAA	
C[C@@H](NC(=O)N1CCSCC1)c1ccccc1C(F)(F)F	56853536	RDWITIMFKQVKHR-SNVBAGLBSA-N	318.364	3.525	0	50	DHAA	
COc1nccnc1Oc1ccc(CN2CCCC2)cc1Cl	67694672	KLQOUJNBROUQOU-UHFFFAOYSA-N	319.792	3.527	0	50	DHAA	
CCc1cc(N[C@@H](C)c2ccc(C)nc2)n2nc(C)c(C)c2n1	72435386	DMLHMEJDIPGTTR-AWEZNQCLSA-N	309.417	3.785	0	50	DHAA	
CCc1cc([C@@H](C)n2ccnc2-c2ccc(NC(C)=O)cc2)on1	77287810	VRINPKJHGJYQEP-GFCCVEGCSA-N	324.384	3.668	0	50	DHAA	
COC[C@@H](N[C@H](C)Cc1ccc(O)cc1)c1ccc(Cl)cc1	194027030	VWJLBRQBBVBKAI-FZKQIMNGSA-N	319.832	3.954	0	50	DHAA	
Cc1cc(CNC(=O)c2csc(C)c2-c2ccccc2)no1	222588668	VQMJGXPVENHTFB-UHFFFAOYSA-N	312.394	3.950	0	50	DHAA	
COc1ccc(CNCc2sccc2Cl)cc1NC(C)=O	225609747	LGVZSGRZYRXWOF-UHFFFAOYSA-N	324.833	3.658	0	50	DHAA	
CC(=O)Nc1ccc(CN[C@@H](C)c2cnn(C(C)C)c2C)cc1	252537069	KFJGJXHOJQENIV-ZDUSSCGKSA-N	314.433	3.582	0	50	DHAA	
Cc1[nH]c2c(F)cc(F)cc2c1CCN[C@H]1CCCSC1	584889746	LKFISFSZMXVMES-LBPRGKRZSA-N	310.413	3.782	0	50	DHAA	
COc1nc(C(F)(F)F)ccc1-c1cccc(C2(CN)CC2)c1	629735586	BGFNGPZUWDKTKW-UHFFFAOYSA-N	322.330	3.766	0	50	DHAA	
CC(C)(C)c1ccc2[nH]c(C(=O)N[C@H]3CCn4ccnc43)cc2c1	820947867	KQCQGHHLFMETEM-HNNXBMFYSA-N	322.412	3.537	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)Cc1cc(C)ccc1C)C2	1704340863	NUTVORFTRYBENO-UYAOXDASSA-N	315.457	3.654	0	50	DHAA	
COc1ccc(O)cc1-c1nccn1-c1ccc2c(c1)C[C@H](C)O2	1772815833	ZKBOYFQMNWBFHQ-LBPRGKRZSA-N	322.364	3.577	0	50	DHAA	
COc1ccc2c(c1)OC[C@H](Cn1ccnc1C1CCCC1)C2	1857727698	YGVLJEAUBXHDSP-AWEZNQCLSA-N	312.413	3.801	0	50	DHAA	
FC(F)(F)CCc1nc(-c2cscn2)nn1C1CCC1	1875348417	PZNLKXXHZDHXCD-UHFFFAOYSA-N	302.325	3.622	0	50	DHAA	
COC(=O)c1ccc2oc(=NC3CC4(CCCCC4)C3)[nH]c2c1	1875362341	ALTUPPDLRCXISL-UHFFFAOYSA-N	314.385	3.561	0	50	DHAA	
C[C@H](Nc1ccc(SC(C)(C)C)cc1)C1(O)CCOCC1	2325773781	CIEBDQFOIDAYOJ-ZDUSSCGKSA-N	309.475	3.919	0	50	DHAA	
COC(=O)CCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	54642	KWFBXKAOFICZHT-UHFFFAOYSA-N	310.564	3.539	0	50	DHAA	
O=C(O)CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl	196809	CIAMUHJMDCFJFT-UHFFFAOYSA-N	309.671	3.552	0	50	DHAA	
CCc1ccc(CN2CCN(c3ccccc3OC)CC2)cc1	282704	LJLHVKHHPABZIX-UHFFFAOYSA-N	310.441	3.580	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(Cl)cc2C)c(OC)c1	307808	CCANEQPISVBKKP-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCOc1ccc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1	431172	HNTKCFBJYMCWKU-WJDWOHSUSA-N	311.312	3.569	0	50	DHAA	
Cc1ccc(N(C)C(=O)n2nc(C)c(Br)c2C)cc1	619539	RESXRCVQPFTVMW-UHFFFAOYSA-N	322.206	3.675	0	50	DHAA	
CCOc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1	762938	QNDDJVUGHABLOH-UHFFFAOYSA-N	307.357	3.758	0	50	DHAA	
CCCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1	2023205	UXLJFZXXKFBVFT-UHFFFAOYSA-N	313.353	3.816	0	50	DHAA	
O=C(Cc1c(Cl)cccc1Cl)NCCc1ccccc1	2789259	LIKYMPHSTNYDLD-UHFFFAOYSA-N	308.208	3.895	0	50	DHAA	
COc1ccc(NC(=O)c2c(N)sc3c2CC[C@@H](C)C3)cc1	6250397	DXKGDORBYCLBRK-SNVBAGLBSA-N	316.426	3.716	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)Nc1nc2ccccc2[nH]1	13148432	SFDOEROOIWJBCT-UHFFFAOYSA-N	315.760	3.542	0	50	DHAA	
Cc1cccc(C)c1NC(=O)c1ccc(N2CCCC2=O)cc1	15317495	RTNKWZAERMIFDA-UHFFFAOYSA-N	308.381	3.683	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N3CCCCCCC3)no2)cc1	17052730	FPJLILYLSSBNNG-UHFFFAOYSA-N	314.385	3.757	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1Cl	17056829	DGGQAPYJBAVSCZ-UHFFFAOYSA-N	324.167	3.736	0	50	DHAA	
CCc1ccccc1CN1CCC(n2cc(C3CC3)nn2)CC1	55414112	XXJWKBYVPYNENW-UHFFFAOYSA-N	310.445	3.555	0	50	DHAA	
CN(C)Cc1cccc(-c2nccn2-c2ccc(F)cc2F)c1	67743522	HGRLEEDQDRRCNP-UHFFFAOYSA-N	313.351	3.879	0	50	DHAA	
Cc1ccc2nc([C@@H](C(C)C)N3Cc4ncccc4C3=O)[nH]c2c1	67821117	ACXOESGQVZQNKU-QGZVFWFLSA-N	320.396	3.619	0	50	DHAA	
CCCCn1ccnc1C1CCN(Cc2cc(CC)no2)CC1	91518569	OZWURGUAEVQYCA-UHFFFAOYSA-N	316.449	3.613	0	50	DHAA	
CCc1cccc(C)c1NC(=O)N(C)[C@@H]1CCOC(C)(C)C1	95531449	QSCQANXVSMHUAX-OAHLLOKOSA-N	304.434	3.979	0	50	DHAA	
Cc1ccc(N2C(=O)[C@H]3CC=C(c4ccccc4)C[C@H]3C2=O)cc1	101197002	NNCYCDZDGMSCJR-RBUKOAKNSA-N	317.388	3.978	0	50	DHAA	
O=C(c1ccc(C(F)(F)F)nc1)N1CC[C@H](c2ccccc2)C1	121591467	GXZWZKLEDMHTMI-AWEZNQCLSA-N	320.314	3.730	0	50	DHAA	
O=C(c1coc2ccccc12)N1CCN(C2CCCCC2)CC1	154721329	VLWLGQOMSYLPQE-UHFFFAOYSA-N	312.413	3.523	0	50	DHAA	
Cc1ccc([C@@H](NCc2cc(C)n(C)n2)c2ccccc2)cc1	170046010	ZRLNWQRPQNFTFM-FQEVSTJZSA-N	305.425	3.916	0	50	DHAA	
Cc1nc(-c2ccncc2)nc(NCCc2ccccc2O)c1C	172068467	YGWKKXIOHWLWJW-UHFFFAOYSA-N	320.396	3.516	0	50	DHAA	
CC[C@H](C)N(CC(=O)O)Cc1csc(-c2ccc(F)cc2)n1	236965867	FYMLWWMDXDSEHH-NSHDSACASA-N	322.405	3.634	0	50	DHAA	
C[C@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(C(=O)O)o1	237414844	UITYXZGVIBBEFZ-SNVBAGLBSA-N	313.309	3.557	0	50	DHAA	
Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)C1CCOCC1	253421329	ILDYWPLHTXAVOZ-INIZCTEOSA-N	303.446	3.967	0	50	DHAA	
Cc1ccc2cc(C(=O)N[C@H](C3CC3)C(F)(F)F)ccc2n1	288538444	IZUYBGFVXUVLDD-CQSZACIVSA-N	308.303	3.614	0	50	DHAA	
CC(C)CCN(C(=O)c1coc(Br)c1)C1CC1	298588959	LLZYDXXCEXYXFV-UHFFFAOYSA-N	300.196	3.693	0	50	DHAA	
C[C@@H]1CCc2ccccc2N1C(=O)COc1ccc2ocnc2c1	328593792	JRHKFLQTSLRNTB-CYBMUJFWSA-N	322.364	3.575	0	50	DHAA	
CC(C)N1CC[C@@H](N2C[C@H](c3ccccc3)c3ccccc32)C1=O	444787546	XJUAJWRDZSBLOS-UYAOXDASSA-N	320.436	3.648	0	50	DHAA	
Cc1cnc(CCCC(=O)Nc2ccc(C(F)(F)F)cc2)o1	449227783	WKEWBOVVVDKPIQ-UHFFFAOYSA-N	312.291	3.963	0	50	DHAA	
Cc1ccc(CC(=O)Nc2ccc3scnc3c2)cc1F	828061969	IMWQFQHTHKFWQX-UHFFFAOYSA-N	300.358	3.925	0	50	DHAA	
C[C@H]1C[C@H](c2cccnc2)N(C(=O)[C@@H]2C[C@]2(C)c2ccccc2)C1	879468649	XTEIPUCWEKHNSQ-XJRBWHPUSA-N	320.436	3.969	0	50	DHAA	
Cc1cscc1NC(=O)N1CCn2nc(C(C)(C)C)cc2C1	930501923	YOKYCADNHGFARX-UHFFFAOYSA-N	318.446	3.598	0	50	DHAA	
Cc1cc(NC(=O)c2cc(C(C)C)on2)n([C@H](C)C2CC2)n1	1529151823	FLYPWNMLDQBHHK-LLVKDONJSA-N	302.378	3.526	0	50	DHAA	
COc1cc(-c2onc(NCC(C)(C)C)c2C(=O)O)ccc1F	1704326242	SBXCNOJPJZQIQG-UHFFFAOYSA-N	322.336	3.646	0	50	DHAA	
Cc1ccnc([C@@H](C)Nc2cc(C(=O)N3CCCCC3)ccn2)c1	1704354984	NOYNXHOSRIUVIO-OAHLLOKOSA-N	324.428	3.584	0	50	DHAA	
CCCSCc1nnc2sc(-c3ccccc3OC)nn12	1772491250	CUYFVXXFZJEWML-UHFFFAOYSA-N	320.443	3.505	0	50	DHAA	
C[C@H](NCc1nc(-c2cccc(Cl)c2)cs1)[C@@H](C)C(=O)O	1857530558	CYUSVWMNROTWEQ-ZJUUUORDSA-N	324.833	3.662	0	50	DHAA	
Cc1csc(-c2nnc([C@@H](C)NC(=O)c3cccs3)o2)c1	1875320385	BASVWLHOHYTWAQ-SECBINFHSA-N	319.411	3.659	0	50	DHAA	
Cc1ccc([C@@H](C)NCc2cnc(-c3ccccc3)nc2)nc1	2325856794	CNAQBJDAEQOAGI-OAHLLOKOSA-N	304.397	3.698	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)c3cn4c(n3)SCC4)[C@@H]1C2	2325865651	KVHRBGHTTRWZLJ-STQMWFEESA-N	318.442	3.528	0	50	DHAA	
Cc1cc(C)n2cc(C3(c4ccccc4)CCNCC3)nc2c1	2356161115	GQTSKHIPKUKCMV-UHFFFAOYSA-N	305.425	3.621	0	50	DHAA	
Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Br	37177	KWVSJLDWXYHWHQ-UHFFFAOYSA-N	313.582	3.604	0	50	DHAA	
c1ccc(N2CCN(Cc3cccc4ccccc34)CC2)nc1	206905	FVXYIDIDZZMWAZ-UHFFFAOYSA-N	303.409	3.557	0	50	DHAA	
FC(F)Oc1ccccc1NC(=S)NCc1ccccc1	374449	FFWFIAGZNKYWSS-UHFFFAOYSA-N	308.353	3.775	0	50	DHAA	
CCCN(CCC)S(=O)(=O)c1ccc(Cl)c(Cl)c1	454160	JCLJUVIEIFKSAA-UHFFFAOYSA-N	310.246	3.804	0	50	DHAA	
CC(=O)c1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1	474429	PBCIZQNIWDKCKR-GFCCVEGCSA-N	317.772	3.949	0	50	DHAA	
O=C(CCCC(=O)Nc1ccccc1F)Nc1ccccc1F	474814	YGFHFTPLTUMZFS-UHFFFAOYSA-N	318.323	3.712	0	50	DHAA	
CCCCc1cc(=O)oc2cc(OCC(C)=O)c(Cl)cc12	2918207	VFVZOYHCXNHNIK-UHFFFAOYSA-N	308.761	3.757	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2cccc(C)c2C)[C@H](C(=O)O)C1	4724098	ZBGXCMJLVANBLQ-HUUCEWRRSA-N	301.386	3.689	0	50	DHAA	
CCOc1ccccc1C(=O)NCCc1c[nH]c2ccccc12	9910459	DUAGVACOQZASHB-UHFFFAOYSA-N	308.381	3.539	0	50	DHAA	
CC(C)CCN(C)C(=O)c1coc(COc2ccc(F)cc2)n1	11818366	YIURTEWQACMUON-UHFFFAOYSA-N	320.364	3.511	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)c2cccs2)cc1	12404208	ATQMRJVIBKSUKN-UHFFFAOYSA-N	302.399	3.530	0	50	DHAA	
CC[C@H](C)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1	16607452	YPHIMNIUUAKASO-NSHDSACASA-N	311.341	3.981	0	50	DHAA	
Cc1nn(C)cc1-c1cc(C(F)F)c2c(C3CC3)noc2n1	20605801	SYSBDQVNHIXWQE-UHFFFAOYSA-N	304.300	3.747	0	50	DHAA	
O=C(CCCSc1ccc(Cl)cc1)NCc1cccnc1	45051415	DTGFQSWSMLYMQW-UHFFFAOYSA-N	320.845	3.924	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)c1c(C)nn(CC)c1C	55360008	JXRBEVJIQLKTEN-UHFFFAOYSA-N	303.406	3.555	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(F)cc(Br)c1	62072900	LOPKJAVXWCEAHJ-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	
Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)O)c(Cl)c1	62664625	HDJUOGIUDJDAKC-UHFFFAOYSA-N	307.708	3.738	0	50	DHAA	
CCCc1ccc(-c2ccc(C(=O)N3CC[C@@H](CN)C3)cc2)cc1	67677922	JOIIBBOWNWSRNC-KRWDZBQOSA-N	322.452	3.727	0	50	DHAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)CC1CCN(C)CC1	71375570	PJBMMEVGNHXLNB-INIZCTEOSA-N	316.489	3.591	0	50	DHAA	
O=C(N1CCCC1)N1CCC[C@@H](CCc2c(F)cccc2F)C1	72167352	WGSSGPURDLLJND-AWEZNQCLSA-N	322.399	3.825	0	50	DHAA	
O=C(c1cnn2ccccc12)N1CCCCC[C@H]1c1ccco1	91493333	GLYOZUHMIMRUOP-INIZCTEOSA-N	309.369	3.685	0	50	DHAA	
Cn1nc(COc2cccc(Cl)c2)nc1CCC(F)(F)F	95517710	RPUSTNYMPJWOAN-UHFFFAOYSA-N	319.714	3.542	0	50	DHAA	
CCCc1nc(CNc2nccc(-c3ccccn3)n2)cs1	97815087	VCRRCGUKULQDPA-UHFFFAOYSA-N	311.414	3.560	0	50	DHAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)cc1Cl	101888269	XGMHHHZFXMTSJH-GYBADROVSA-N	310.180	3.529	0	50	DHAA	
Clc1ccc(-c2n[nH]cc2-c2nnc(-c3ccncc3)o2)cc1	170637965	HTCTUUIFZKIQEZ-UHFFFAOYSA-N	323.743	3.842	0	50	DHAA	
O=C(c1cncc(F)c1)N1CCC[C@@H]1Cc1ccccc1Cl	177663715	VIOWXMUDQWMBCM-OAHLLOKOSA-N	318.779	3.721	0	50	DHAA	
CCN(Cc1nnc(-c2cc3c(s2)CCCC3)o1)CC1CC1	183945015	BTWIRWYMLKJFJJ-UHFFFAOYSA-N	317.458	3.909	0	50	DHAA	
Cc1cc(NC(=O)Cc2ccncc2)ccc1Oc1ccncc1	192588329	LOCBGZMWSRSWFI-UHFFFAOYSA-N	319.364	3.759	0	50	DHAA	
Clc1ccc(OC2CCN(Cc3cscn3)CC2)cc1	215415517	HQPQWQDQMDEWTG-UHFFFAOYSA-N	308.834	3.840	0	50	DHAA	
CCc1nnc(CN(CC)Cc2ccc([C@H]3CCCO3)s2)o1	215799179	PPQWSOHPQRDVOB-CYBMUJFWSA-N	321.446	3.567	0	50	DHAA	
C[C@H]1CN(C(=O)c2ccoc2C2CC2)C[C@H](c2ccsc2)O1	253395870	UCNVTMJTYYNJSH-XHDPSFHLSA-N	317.410	3.821	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)[C@@H]2CCCc3ccccc32)c1	263360180	YEOICABOLUOHNE-SCLBCKFNSA-N	323.392	3.933	0	50	DHAA	
COc1cc(CNC2CCCC2)ccc1OC[C@H]1CCCCO1	299778263	IRGXRMGGZYEQGR-QGZVFWFLSA-N	319.445	3.675	0	50	DHAA	
c1ccc([C@H]2OCC[C@@H]2CNCc2cnc(C3CC3)s2)cc1	328616400	BPFLPHAYSPZYIJ-NVXWUHKLSA-N	314.454	3.888	0	50	DHAA	
O=C(CCN1CCC[C@H](c2ccccc2)CC1)Nc1cccnc1	361710706	CEJKBGGIIXCVFZ-SFHVURJKSA-N	323.440	3.680	0	50	DHAA	
CC1(C)CN(C(=O)c2cc(C(F)F)[nH]n2)C[C@@H]1c1ccccc1	426361028	BCQIGKSKBOVYHZ-GFCCVEGCSA-N	319.355	3.613	0	50	DHAA	
Cn1c(C(=O)NCCCc2ccco2)cc2cccc(Cl)c21	426410776	YHWJXOYENJVHNW-UHFFFAOYSA-N	316.788	3.787	0	50	DHAA	
COC[C@H](C)NC(=O)N(Cc1ccc(C)s1)C1CCCC1	426723857	JDBPGGJJNFISIE-LBPRGKRZSA-N	310.463	3.546	0	50	DHAA	
CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1	680918618	XBOKJCMPFHTESL-UHFFFAOYSA-N	313.348	3.570	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C3CC3)cn2)on1	933974890	AHIGWDMNMLVPOV-AWEZNQCLSA-N	312.373	3.624	0	50	DHAA	
COc1cc(OC)c2nc(N3C[C@H]4CC=CC[C@H]4C3)cc(C)c2c1	1704279985	CWIIPUVUKOKYOJ-GASCZTMLSA-N	324.424	3.963	0	50	DHAA	
CCSCc1nnc2sc([C@@H](CC)c3ccccc3)nn12	1775972211	OKTBQVQJEPLNNP-LBPRGKRZSA-N	318.471	3.981	0	50	DHAA	
COc1cccc(SCC(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1	1857675370	VITOIBPIXAZJRG-VBQJREDUSA-N	319.470	3.730	0	50	DHAA	
OCc1cnn(Cc2ccc(-c3ccc(F)cc3Cl)cc2)c1	2325843709	NDYLRIZMCNRFRU-UHFFFAOYSA-N	316.763	3.883	0	50	DHAA	
O=C(OCc1cccnc1F)c1cc2ccc(Cl)cc2[nH]1	2325853171	GGPASKJOCRCREB-UHFFFAOYSA-N	304.708	3.712	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c(C)c1	78813	PHRYRDKIAUSFLY-HNNXBMFYSA-N	318.417	3.641	0	50	DHAA	biogenic
O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cnccn1	89159	DCVOFGIYBFGTGQ-UHFFFAOYSA-N	316.320	3.537	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)Oc2ccccc2)c(O)c1	127369	HQZGWYCGYBCRRR-UHFFFAOYSA-N	313.353	3.596	0	50	DHAA	
Cc1c(OC(=O)c2ccco2)cccc1OC(=O)c1ccco1	285431	CTOOANFQHTVETK-UHFFFAOYSA-N	312.277	3.619	0	50	DHAA	
COc1cc(OC)c(OC)cc1CNc1ccc(C)c(C)c1	438630	GSORJWQYVPGCCS-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2ccccc2Cl)cc1OC	450821	DOTKEAQOXOTQMS-NSHDSACASA-N	319.788	3.848	0	50	DHAA	
Cc1ccc(N[C@@H]2SC(=O)N(c3ccccc3)C2=O)cc1C	1318013	FZAYVAAGNHTEDS-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
COC[C@H](C)NC(=O)[C@H](Sc1ccccc1)c1ccccc1	2312257	GYQWAGJOYBEIHA-WMLDXEAASA-N	315.438	3.671	0	50	DHAA	
CCN(CCC(=O)Nc1ccc(F)cc1)Cc1ccccc1	2765232	DMFOOLNJFKNXSV-UHFFFAOYSA-N	300.377	3.676	0	50	DHAA	
COc1cccc(OCCOc2ccccc2OC(C)C)c1	2985024	OQOGBLFGNHMXAC-UHFFFAOYSA-N	302.370	3.940	0	50	DHAA	
COc1ccc(NC(=O)CCc2ccc(OC)c(Cl)c2)cc1	4542041	FVJOQPVXLLLHCE-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)c3ccc(C)c(C)c3)n2)cc1	6747080	MYHYSCCZLZWGEG-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
CCCn1ncc(-c2nc3c([nH]2)c(C)nn3C2CCCC2)c1C	19299838	FUQVTYIITXSWSR-UHFFFAOYSA-N	312.421	3.765	0	50	DHAA	
CC[C@@H](Nc1ccccc1OC)C(=O)Nc1ccccc1F	20296731	ZQKNONXIQXSLAC-CYBMUJFWSA-N	302.349	3.664	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C	36567502	KJADPGNRTPWHFX-UHFFFAOYSA-N	308.381	3.904	0	50	DHAA	
Cc1c(NC(=O)c2ccccc2F)cccc1NC(=O)C1CC1	36567800	DKRFWCRVSSUAPL-UHFFFAOYSA-N	312.344	3.735	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)Cc2ccc(F)cc2)c1	46220230	RNTIXHBMCRRMKZ-UHFFFAOYSA-N	314.360	3.601	0	50	DHAA	
CN1CCC(CNC(=O)c2ccccc2Oc2ccccc2)CC1	67654871	ZIPLIAOXQIYKLO-UHFFFAOYSA-N	324.424	3.551	0	50	DHAA	
Oc1cccc2ccc(CN3CCC[C@H]3c3ccccn3)nc12	67881878	BYMWITQZLUWLNG-KRWDZBQOSA-N	305.381	3.673	0	50	DHAA	
CC[C@@H](C(=O)N1Cc2cnc(CC(C)C)nc2C1)c1ccccc1	67934993	RMKQLBDWLVLLCT-QGZVFWFLSA-N	323.440	3.711	0	50	DHAA	
CCCN(C(=O)Nc1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1O	72115765	QCNHCEWGKRZWTK-GJZGRUSLSA-N	310.825	3.887	0	50	DHAA	
OCCCN1CCC[C@H](CCc2ccccc2C(F)(F)F)C1	72162180	BSRQQKNGNFTIHE-CQSZACIVSA-N	315.379	3.732	0	50	DHAA	
O=C(c1ccco1)N1CCCC[C@H]1c1nc2ccc(F)cc2[nH]1	72447818	ZQQREDFPSULDAH-AWEZNQCLSA-N	313.332	3.662	0	50	DHAA	
CC(C)N1CCC2(CC1)CC(=O)N(Cc1ccc(Cl)cc1)C2	77541254	JVYMJJPTJZDBJN-UHFFFAOYSA-N	320.864	3.563	0	50	DHAA	
CC[C@@H](Cn1ccnc1)NC(=O)Nc1cc(C)c(F)cc1Cl	95521385	ZRUKEBDFCTYEBY-NSHDSACASA-N	324.787	3.584	0	50	DHAA	
CCN(Cc1ccccc1C)c1nc2c(s1)c(C)nn2C	96165519	RMGVFRHIBZLZCH-UHFFFAOYSA-N	300.431	3.673	0	50	DHAA	
CC(C)(O)[C@H]1CCCN(Cc2c(Cl)ccc(O)c2Cl)C1	97172877	JDFWOJBPPZLFLX-JTQLQIEISA-N	318.244	3.682	0	50	DHAA	
CC(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C	97756626	CCFLQYMUDYKGQO-UHFFFAOYSA-N	314.179	3.999	0	50	DHAA	in-vitro
CCOc1ccc(N2C(=O)C[C@H]([C@H](C)c3ccccc3)C2=O)cc1	100548058	SCYNSNREGRUGKA-RDTXWAMCSA-N	323.392	3.769	0	50	DHAA	
c1ccc(COc2ccc(-c3noc([C@H]4CCOC4)n3)cc2)cc1	113718258	XTAMDADYMFPPSF-INIZCTEOSA-N	322.364	3.820	0	50	DHAA	
CCc1ncc(NC(=O)N2CCC[C@@H]2c2cccc(C)c2)cn1	119164824	AXVIAYYHJOSDEJ-MRXNPFEDSA-N	310.401	3.716	0	50	DHAA	
C[C@@H](C[C@@H](O)c1ccco1)Nc1ccnc(-c2ccccc2)n1	170663203	DJDWUQLTNQPYFC-DZGCQCFKSA-N	309.369	3.661	0	50	DHAA	
CCC(CC)n1nc(C(=O)Nc2cc(C(=O)O)cs2)cc1C	191351119	ASZCGHHOWRCKTA-UHFFFAOYSA-N	321.402	3.565	0	50	DHAA	
C[C@@H](c1ccon1)N(C)Cc1ccc(CN2CCCC2)s1	215849017	RCZJWDHGAZQACK-ZDUSSCGKSA-N	305.447	3.525	0	50	DHAA	
Cc1cc(C)n(-c2cccc(CN(C)[C@@H](C)c3ccon3)c2)n1	216134927	BRHSOEGOBWXTTB-HNNXBMFYSA-N	310.401	3.670	0	50	DHAA	
CC(C)c1cc(CN(C)C(=O)c2ccc(OC(F)F)cc2)on1	220276311	WDTWCZYAUVMMNJ-UHFFFAOYSA-N	324.327	3.672	0	50	DHAA	
Cc1cc(C)n(-c2cncc(NCC[C@@H]3C[C@H]4CC[C@H]3C4)n2)n1	225405182	LQTYNAVDHHJPAF-HRCADAONSA-N	311.433	3.517	0	50	DHAA	
CC(C)C[C@@H](NC(=O)c1ccco1)c1nc2ccccc2n1C	252489331	JOITUSJLGMWQAH-CQSZACIVSA-N	311.385	3.684	0	50	DHAA	
Cc1ccc(CSCCNc2ccnc3c2cnn3C)cc1	341348254	AKBWSBKGDPFCMZ-UHFFFAOYSA-N	312.442	3.622	0	50	DHAA	
CCCC[C@H](c1cccnc1)n1cnc2c(C)csc2c1=O	584899103	CLJVOWBCTWTTOS-CQSZACIVSA-N	313.426	3.941	0	50	DHAA	
FC(F)Oc1cccc(N[C@@H](c2ccccc2)c2nc[nH]n2)c1	675859154	KXIBLYMJNQZHNG-AWEZNQCLSA-N	316.311	3.608	0	50	DHAA	
C/C(=C/c1cccc(Cl)c1)C(=O)NCCCc1nccs1	758984519	NAZFOEWOSGZUCE-BENRWUELSA-N	320.845	3.949	0	50	DHAA	
Cc1cc(C)c(C(=O)Nc2cccc(CCC(=O)O)c2)s1	864134868	DMOREQIKYLWDBA-UHFFFAOYSA-N	303.383	3.634	0	50	DHAA	
Cc1ccccc1[C@H](C)C(=O)Nc1cccc(CCC(=O)O)c1	909510330	HEASUQXTVWGOOP-AWEZNQCLSA-N	311.381	3.754	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2cccc3nc(C(F)F)[nH]c23)o1	929310559	IDXMWDRFNSKESX-UHFFFAOYSA-N	319.311	3.674	0	50	DHAA	
CC(=O)c1ccc(NC2CCN(c3cccc(C)c3)CC2)nc1	1506414711	RCXPWRUGPSJLPI-UHFFFAOYSA-N	309.413	3.674	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3nc(C(C)C)cs3)C[C@@H]21	1704341976	AHZIFFYCYDYCIS-JKIFEVAISA-N	308.491	3.640	0	50	DHAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1cc2ccccc2s1	1857670998	LAKIXXFDKLQHOW-XCRHUMRWSA-N	315.438	3.667	0	50	DHAA	
C[C@H](C[C@@H]1CCCO1)NCc1c(Cl)cccc1-n1ccnc1	2325750939	USOMYRWLJUMEHJ-KGLIPLIRSA-N	319.836	3.573	0	50	DHAA	
C[C@@H]1C[C@H](CO)CN(Cc2cccc3cc(Cl)ccc23)C1	2325855809	PRRSBHGZUGRQDA-KGLIPLIRSA-N	303.833	3.944	0	50	DHAA	
N[C@H](Cc1cccc(-c2cnc3cccnc3c2)c1)CC1CC1	2325857963	VYKADHLNVPKJBN-SFHVURJKSA-N	303.409	3.967	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1	238277	AVQRPYDXZAOFPB-UWVGGRQHSA-N	316.184	3.823	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1	444693	UJMLWWPTNHVPQS-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1	4905444	HIEBUDJHJYAXFV-UHFFFAOYSA-N	307.318	3.568	0	50	DHAA	
COc1ccc(CN2CCN(c3cc(C)ccc3C)CC2)cc1C	4980914	RWGROVASSIDNCI-UHFFFAOYSA-N	324.468	3.943	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2C[C@@H](C)C[C@H](C)C2)ccc1C(C)C	12169999	IBEOLOWEHFZXPQ-XYJFISCASA-N	319.489	3.836	0	50	DHAA	
CN1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1	19536758	RHTVLVXDZUFGCM-UHFFFAOYSA-N	316.832	3.880	0	50	DHAA	
CCc1ccc2oc(=O)cc(CN3CCc4ccccc4C3)c2c1	20213267	NNFKZZXEFMKKLV-UHFFFAOYSA-N	319.404	3.914	0	50	DHAA	
CC(C)CNc1nc(C(=O)Nc2ccc3[nH]ccc3c2)cs1	40287679	CWMMBPCFYZDJMS-UHFFFAOYSA-N	314.414	3.945	0	50	DHAA	
CCN(Cc1cnn(CC)c1)Cc1c(Cl)cncc1Cl	55243917	KBRNSDNLGLPQMV-UHFFFAOYSA-N	313.232	3.627	0	50	DHAA	
C=Cc1cccc([C@@H]2CC(=O)Nc3cc(OC)cc(OC)c32)c1	65370109	PHKSFRZZFAXXAN-HNNXBMFYSA-N	309.365	3.821	0	50	DHAA	
CC[C@H](C(=O)N1Cc2cnc(CC(C)C)nc2C1)c1ccccc1	67934992	RMKQLBDWLVLLCT-KRWDZBQOSA-N	323.440	3.711	0	50	DHAA	
CCOc1ccccc1CNc1nccc(-c2cccnc2)n1	97370532	NSIDFHCZHYZISI-UHFFFAOYSA-N	306.369	3.549	0	50	DHAA	
CCOc1ccc(CCC(=O)N2CCc3c(F)cccc32)cc1	170596031	IPBWTOFSKDMUTJ-UHFFFAOYSA-N	313.372	3.746	0	50	DHAA	
CC(C)(C)CC(=O)N1CCC[C@@H]1C(=O)NC1CCCCCCC1	170603929	KWTQQFGEJCPDGV-MRXNPFEDSA-N	322.493	3.643	0	50	DHAA	
CC[C@@H](OC1CCCC1)C(=O)NC1C2CC3CC(C2)CC1C3	170626322	FPEARBAKHOJYNE-IWZRMPOGSA-N	305.462	3.665	0	50	DHAA	
Clc1c(CN2CCOC[C@@]23CCOC3)sc2ccccc12	193728719	STWPFNOBFKNZDB-INIZCTEOSA-N	323.845	3.546	0	50	DHAA	
Cc1nc(=O)c(Cl)c(-c2ccc(F)cc2C(F)(F)F)[nH]1	215845904	MAWFVYFNZMETPB-UHFFFAOYSA-N	306.646	3.557	0	50	DHAA	
CC1CCN(CCOc2ccc(Br)cc2F)CC1	230554984	ZKKHOZBRBIELHT-UHFFFAOYSA-N	316.214	3.699	0	50	DHAA	
COCC[C@H]1CCCCN1CCC(=O)Nc1ccccc1Cl	244712704	KUXTVDXBCAYEIO-CQSZACIVSA-N	324.852	3.560	0	50	DHAA	
Cc1ccc(CN2CCC3(CC2)OCCc2ccsc23)nc1	352762278	FABNZCWFHFXPEX-UHFFFAOYSA-N	314.454	3.516	0	50	DHAA	
Cc1ncc(-c2ccccc2)cc1NC(=O)NCc1ccccn1	378323585	MCTOVXGOKOYLEG-UHFFFAOYSA-N	318.380	3.774	0	50	DHAA	
C[C@H](c1ccccc1)[C@@H](O)CN1CCC[C@H]1c1ccc(O)cc1	649363974	KNIHCVIOCHPPAE-XPGWFJOJSA-N	311.425	3.694	0	50	DHAA	
CCCc1cc(O)nc(/C(=C/c2c(C3CC3)cnn2C)CC)n1	656613117	GINBTVLQRNKZHO-FMIVXFBMSA-N	312.417	3.696	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](O)C3CCCCCCC3)n2)c(O)n1	904047011	ZJLSELQNJKWMSP-AWEZNQCLSA-N	317.389	3.540	0	50	DHAA	
CC(C)(C)c1ccc(NC(=O)N2CCCc3occc3C2)cn1	934844386	ZMXATSMQGHARPO-UHFFFAOYSA-N	313.401	3.952	0	50	DHAA	
Cc1ccc(-c2ccccc2CNCc2noc(C3CC3)n2)o1	952967178	JUSGDJAUGVPSMB-UHFFFAOYSA-N	309.369	3.805	0	50	DHAA	
COc1ccc2[nH]c(C(=O)N3C[C@H]4CC(C)=CC[C@H]4C3)cc2c1	1074584079	IYCMZUTVKRPSIA-DZGCQCFKSA-N	310.397	3.605	0	50	DHAA	
CC[C@H](C)n1ncc(C(=O)N[C@H]2CCCC3(C2)N=N3)c1C1CC1	1875370454	PAYQGOUDGOJXDO-AAEUAGOBSA-N	315.421	3.566	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1	51523	NSPQVBUBQOIKMF-UHFFFAOYSA-N	321.332	3.772	0	50	DHAA	
CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)c(C)c2)cc1C	190431	HZWLJPUYBYBFLY-UHFFFAOYSA-N	310.397	3.811	0	50	DHAA	
COc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	288795	IHMRPLIOWCIAJT-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	biogenic
O=C(O)c1ccccc1C(=O)Nc1ccc(Cl)cc1Cl	397850	JZMNZEQUBPENTL-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
CNc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1	482457	QWUWGWKBWOVFRF-UHFFFAOYSA-N	319.360	3.921	0	50	DHAA	
Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)n1	621557	ZWQUGHFIXJCIIL-NSHDSACASA-N	321.833	3.866	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)OCc2cccc(F)c2)cc1	1074747	TYJLDIJZXJZDNY-UHFFFAOYSA-N	301.317	3.531	0	50	DHAA	
Cc1cccc(N2CCN(C(=O)C3CCCCC3)CC2)c1C	1200148	MQBWKOQCAAJIEX-UHFFFAOYSA-N	300.446	3.532	0	50	DHAA	
COc1ccccc1-c1cnn2c(N3CCCCC3)cc(C)nc12	5351425	CRSXJBKVYUIIQB-UHFFFAOYSA-N	322.412	3.704	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2c(F)cccc2Cl)cc1	6510082	OOENMHJAYOFRJF-UHFFFAOYSA-N	306.724	3.690	0	50	DHAA	
CC[C@@H](Oc1ccccc1OC)C(=O)Nc1c(F)cccc1F	8479637	AWHKYLOOIFFNBD-CYBMUJFWSA-N	321.323	3.770	0	50	DHAA	
CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(F)cc1	8497373	NHKXERYFIXWVPE-AWEZNQCLSA-N	303.333	3.630	0	50	DHAA	
CCCOc1ccccc1C(=O)Oc1ccc(NC(C)=O)cc1	12137939	XQEZKKKJKKIQRO-UHFFFAOYSA-N	313.353	3.653	0	50	DHAA	
CCOCCCNC(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	13330011	AIVICJKHBRIESN-JTQLQIEISA-N	319.232	3.780	0	50	DHAA	
CCCCCc1nnc(NC(=O)c2ccc(C(C)=O)s2)s1	21589095	AKAHLWHSXUKIFA-UHFFFAOYSA-N	323.443	3.787	0	50	DHAA	
O=C(Nc1cccc(F)c1)c1cccc(CN2CC=CCC2)c1	65425892	RUYDJLLTCBVKLK-UHFFFAOYSA-N	310.372	3.840	0	50	DHAA	
Cc1cc(C)c2ccc(C(=O)N3C[C@H]4[C@H]5CC[C@H](C5)[C@H]4C3)cc2n1	71730362	UXLVJQZBAJLCJM-FDCRZUCXSA-N	320.436	3.970	0	50	DHAA	
CCCCSc1ncc(-c2nccn2-c2cccnc2)cn1	72166182	GPUHQTOJSXCSIR-UHFFFAOYSA-N	311.414	3.617	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)Nc1cccc2cnccc12	96179883	VZNSAWFIGXLOND-HNNXBMFYSA-N	313.401	3.658	0	50	DHAA	
CC(C)c1cc(C(=O)N2CC[C@@H](c3ccccc3)C2)cc(O)n1	121386843	AUFVADACWGICFP-OAHLLOKOSA-N	310.397	3.540	0	50	DHAA	
CC(C)n1cc([C@H](C)NC[C@@H]2CCO[C@@H]2c2ccccc2)cn1	170042460	HFOAEDOXQRFILJ-VDZJLULYSA-N	313.445	3.892	0	50	DHAA	
Cc1cn[nH]c1NC(=O)Nc1ccccc1N1CCCCCC1	170616981	SFCSPAUWIUYNME-UHFFFAOYSA-N	313.405	3.743	0	50	DHAA	
C[C@@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1ccccc1F	237317667	KQHGMJCTJRMUQB-UONOGXRCSA-N	321.392	3.565	0	50	DHAA	
Cc1cccc(C)c1NC(=O)CC(=O)Nc1c(C)cccc1C	242543289	JVJAIPUFBCNZQG-UHFFFAOYSA-N	310.397	3.888	0	50	DHAA	
Cc1cnn([C@@H]2CCN(Cc3csc(C4CCCC4)n3)C2)c1	289912882	ODAACBRWYYSJOC-MRXNPFEDSA-N	316.474	3.753	0	50	DHAA	
Cc1cc([C@H]2CCCN2c2cnc3cc(F)c(F)cc3n2)no1	364289148	VLSNFPCKKCMRSN-OAHLLOKOSA-N	316.311	3.546	0	50	DHAA	
CCC[C@@H]1COCCN1C(=O)c1cccc(-c2ccncc2C)c1	426677481	NIDTYYOOCNVFII-GOSISDBHSA-N	324.424	3.698	0	50	DHAA	
Cc1ccc2snc(C(=O)N[C@H](C)c3cccc(O)c3)c2c1	480859845	IBJCJFDJNQWYJB-LLVKDONJSA-N	312.394	3.801	0	50	DHAA	
COc1ncccc1-c1cc(C(C)C)c(OCC(=O)O)cc1C	534661945	RKXOJRZQIQISQU-UHFFFAOYSA-N	315.369	3.652	0	50	DHAA	
CCc1nccn1[C@@H](C)CC(=O)N1CCc2sccc2[C@H]1C	648718908	KOLVJJXPAJYFNZ-QWHCGFSZSA-N	317.458	3.604	0	50	DHAA	
O=C(N1CC[C@H]1c1ccc(F)cc1)C1(N2CCCC2)CCCC1	826584993	LKEBZVFCYNMLIX-KRWDZBQOSA-N	316.420	3.508	0	50	DHAA	
Cc1cccc(N2CCC(NCc3ccc(CN)cc3)CC2)c1C	1506413399	JETVEHJHZWWODM-UHFFFAOYSA-N	323.484	3.521	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2cccc(OCC)c2)c1C	1529126805	QBKZGJKBUCAWLK-UHFFFAOYSA-N	301.390	3.561	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)Nc1cncc2c1CCCC2	1645388663	KVBRDRRWOWILOL-UHFFFAOYSA-N	300.789	3.795	0	50	DHAA	
CC(C)N1C[C@@H](CN(C)Cc2cccc3ccccc23)CCC1=O	1772805179	HJYJLGRBIKZAFB-QGZVFWFLSA-N	324.468	3.919	0	50	DHAA	
CC[C@H](c1ccccc1)c1nn2c(CSC)nnc2s1	1776111082	VORGGRRZMAKYAX-LLVKDONJSA-N	304.444	3.591	0	50	DHAA	
CCN1CCC[C@H](n2ccnc2-c2ccnc3ccccc23)C1	1857701443	VIATYBXZUPSGDB-HNNXBMFYSA-N	306.413	3.755	0	50	DHAA	
Cn1nc(C2CCC2)cc1NCc1nc2c(s1)CCCC2	2325725849	POGFATGPSFHFIN-UHFFFAOYSA-N	302.447	3.635	0	50	DHAA	
Cn1cc([C@H]2CCN(CCc3nccs3)C2)c2ccccc21	2325771848	VVRVXRITYQQZQE-AWEZNQCLSA-N	311.454	3.667	0	50	DHAA	
Cc1[nH]c2c(C)cccc2c1CCN[C@H](C)c1ccnc(O)c1	2325788850	LXVJTWUCQQMSMU-CYBMUJFWSA-N	309.413	3.779	0	50	DHAA	
CC(C)N1CCC[C@@]2(CCCN2C/C=C/c2ccccc2)C1=O	2356170290	ZBZHWFJRUAHYKR-OJWOGGGRSA-N	312.457	3.565	0	50	DHAA	
COC(=O)c1c(NC(=O)C=C(C)C)sc2c1CC[C@H](C)C2	145646	JPTHALIZJHFHKB-JTQLQIEISA-N	307.415	3.564	0	50	DHAA	
C[C@@H](Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1	214117	MCRQNXGPOIQXLV-QGLTVNCISA-N	301.352	3.530	0	50	DHAA	
CC(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2C)c1	259077	BAGYHHKEYVIRLO-UHFFFAOYSA-N	317.772	3.869	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1	318501	FMZACZRBMWHDCZ-CQSZACIVSA-N	311.381	3.996	0	50	DHAA	
CCN(CC)C[C@H](c1ccccc1)[C@H](O)c1ccc(OC)cc1	340721	UEJSOIXKDUIOAO-WOJBJXKFSA-N	313.441	3.854	0	50	DHAA	
CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(C)=O	389344	MRBFCYUYTNYZJH-UHFFFAOYSA-N	308.333	3.948	0	50	DHAA	
Cc1cc2nc(NC(=S)NCc3ccco3)sc2cc1C	610900	QFUOBHSRWSBRSJ-UHFFFAOYSA-N	317.439	3.993	0	50	DHAA	
COc1ccc(CCNCc2c[nH]c3ccccc23)cc1OC	2462365	LJLXXXWHGNBLGU-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1	3080994	JROUFPILMNEWBE-CVEARBPZSA-N	303.402	3.859	0	50	DHAA	
COc1ccc(NC(=O)Nc2cnc3ccccc3c2)c(OC)c1	9969121	YDPSCSFMHAGUKT-UHFFFAOYSA-N	323.352	3.896	0	50	DHAA	
Fc1ccc(Oc2ncccc2CNc2cnccn2)c(F)c1	11820691	BNNQWJLLJZAXCB-UHFFFAOYSA-N	314.295	3.554	0	50	DHAA	
Cc1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1C	12864806	DKROKEYFPBFIOB-UHFFFAOYSA-N	316.445	3.527	0	50	DHAA	
O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccc(F)cc1	14171908	YGYWMJBHAIKDQN-UHFFFAOYSA-N	307.708	3.503	0	50	DHAA	
CO[C@@H]1CCCN(Cc2nc(-c3ccccc3C)oc2C)C1	15074624	VKVLFNPSIXLVIJ-OAHLLOKOSA-N	300.402	3.569	0	50	DHAA	
Clc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1Cl	19850789	AFLCHFBMURFMJS-KRWDZBQOSA-N	321.251	3.988	0	50	DHAA	in-vitro
Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccccc2C)c1	20276480	NGTZBWMBZWIJHY-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1ccc(C)[nH]c1=O)C1CCCCCC1	55341401	NZXJKAPUKSIAAI-CQSZACIVSA-N	304.434	3.647	0	50	DHAA	
O=C(O)c1cccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)c1	65350645	JWRDOJUKPATJKE-UHFFFAOYSA-N	310.227	3.769	0	50	DHAA	in-vitro
CC[C@@H](NC1CCN(c2ccccc2F)CC1)c1ccccn1	67447006	BCAIAWPBBIXWRN-QGZVFWFLSA-N	313.420	3.930	0	50	DHAA	
O[C@@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1	72473740	ZMRBHALPTIWGCJ-SFHVURJKSA-N	301.455	3.564	0	50	DHAA	
c1ccc(CCCN2C[C@@H]3CC[C@H](C2)N(Cc2ccoc2)C3)cc1	95363981	HQJJUZQDRQUGEH-PZJWPPBQSA-N	324.468	3.809	0	50	DHAA	
CCOc1ccc(CNc2ccn(-c3ccccc3)n2)cc1OC	133715953	OJCVRGXQLHGSAA-UHFFFAOYSA-N	323.396	3.892	0	50	DHAA	
COc1cc(OC)c(OC)cc1CN1CCC[C@H]2CCCC[C@@H]21	138640883	PHDCCNHDMFKQIP-ZBFHGGJFSA-N	319.445	3.867	0	50	DHAA	
Cc1ccc(NC(=O)N[C@H](Cc2ccccc2)C2CC2)c(C)n1	152212086	JALQKUDDVMOWIA-GOSISDBHSA-N	309.413	3.841	0	50	DHAA	
COCCCC1CCN(Cc2ccccc2OC(F)F)CC1	215774803	AMJFLVHUMOUOCQ-UHFFFAOYSA-N	313.388	3.927	0	50	DHAA	
CC(=O)c1cc(C(=O)N(CC2CC2)CC(F)(F)F)ccc1C	225721452	PYQCBLLTUFDZPE-UHFFFAOYSA-N	313.319	3.612	0	50	DHAA	
Cc1ccccc1[C@H](C)CC(=O)N1CCC2(CCOCC2)CC1	284341521	CRHWZXKTKRBXOT-QGZVFWFLSA-N	315.457	3.908	0	50	DHAA	
Cc1[nH]ccc1C(=O)Nc1cc(F)c(F)cc1N1CCCCC1	291856405	IJKMYLLVKWBLNH-UHFFFAOYSA-N	319.355	3.844	0	50	DHAA	
CC(C)(C)n1cc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cn1	328631606	RBYFGPLCFPTVFN-QZTJIDSGSA-N	313.445	3.506	0	50	DHAA	
CCC[C@@H](NC(=O)CCn1cc(Cl)cn1)c1ccccc1	339993027	FBSNMUXIEQOFLD-OAHLLOKOSA-N	305.809	3.584	0	50	DHAA	
C[C@H](NC(=O)NCc1nc(C(C)(C)C)co1)c1ccsc1	894654535	CZJMIGDOFGGZDF-JTQLQIEISA-N	307.419	3.594	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1C	97617	IZIATNIESNUCQQ-UHFFFAOYSA-N	312.394	3.931	0	50	DHAA	
Cc1ccc(CCn2c3c(c4ccccc42)CN(C)CC3)cn1	199910	UPLUVROGBHSYKI-UHFFFAOYSA-N	305.425	3.575	0	50	DHAA	biogenic
COc1cc(C(=O)Oc2ccccc2Cl)cc(OC)c1OC	299150	CAMROOZRQZWIII-UHFFFAOYSA-N	322.744	3.585	0	50	DHAA	
Nc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3	420829	BOYXRCCOXUCZFX-UHFFFAOYSA-N	311.410	3.731	0	50	DHAA	
Cc1cc(C)nc(NC(=O)Nc2ccccc2C(F)(F)F)n1	611902	OIYKOQKREQTZJM-UHFFFAOYSA-N	310.279	3.756	0	50	DHAA	
CC(C)C(=O)Nc1ccc(C(=O)Nc2cccc(F)c2)cc1	619880	XWPKVEBDBGOZLV-UHFFFAOYSA-N	300.333	3.673	0	50	DHAA	
Cc1ccccc1CN1CCC(N2C[C@@H](C)C[C@H](C)C2)CC1	4745695	DJMARARVQRPHAU-IRXDYDNUSA-N	300.490	3.937	0	50	DHAA	
CCN(c1ccccc1)S(=O)(=O)Cc1ccccc1Cl	4814462	IKMCZFDMXLDSPT-UHFFFAOYSA-N	309.818	3.696	0	50	DHAA	
O=C(Nc1ccc(Br)cc1O)c1ccoc1Cl	225496412	OLNUURMTBKWYSH-UHFFFAOYSA-N	316.538	3.653	0	50	DHAA	
C[C@@H](CC(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1	20550624	OKGWGMOPOXWGFB-SFHVURJKSA-N	322.452	3.525	0	50	DHAA	
Cc1ccc2oc(N3CCc4[nH]nc(-c5ccco5)c4C3)nc2c1	23250448	PGDFECHDUYZZJC-UHFFFAOYSA-N	320.352	3.682	0	50	DHAA	
CC(C)(C)C(=O)NC[C@@H]1CCN(Cc2cccc3ccccc23)C1	67973665	OZSRNPBNDAPDSV-INIZCTEOSA-N	324.468	3.824	0	50	DHAA	
CC[C@H](C)n1nc(C)c2[nH]c(-c3cnn(-c4ccccc4)c3)nc21	20868748	PVYWRYODIRJSIZ-LBPRGKRZSA-N	320.400	3.892	0	50	DHAA	
O=C(O)C[C@H](c1cccc(Cl)c1)N1Cc2ccccc2C1=O	2597315	FBGUADRZTRRUEW-OAHLLOKOSA-N	315.756	3.512	0	50	DHAA	
CCCNC(=O)N1CCC(c2nc3ccccc3s2)CC1	4966620	ZJDRGHQYVQBNNJ-UHFFFAOYSA-N	303.431	3.595	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3cccc(OC)c3)no2)cc1	6872257	YYEHYKKOEIBVLZ-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
COC(=O)[C@@H](N[C@@H](C)c1ccc2c(c1)CCCC2)c1cccnc1	152116140	VFSAOFONXCAAQQ-LIRRHRJNSA-N	324.424	3.525	0	50	DHAA	
COc1ccc(CN(C(=O)C[C@@H]2C[C@H]2C)c2ccncc2)cc1	361882544	IDVMUWMDHGZLGE-ZBFHGGJFSA-N	310.397	3.670	0	50	DHAA	
COCCC1(C(=O)N[C@@H]2CCCc3ccccc32)CCCC1	156019365	VSIFXQHYRNNPTP-QGZVFWFLSA-N	301.430	3.777	0	50	DHAA	
c1ccc(-n2cncn2)c(Cn2ccnc2C2CCCCC2)c1	71753994	OBMYGJZJJYTDJF-UHFFFAOYSA-N	307.401	3.560	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)[C@H]1CCc2ccccc21	82108546	IEOLEJMXSKDXDX-FQEVSTJZSA-N	316.404	3.923	0	50	DHAA	
CCn1cc(CN(C(=O)c2nccc3ccccc23)C(C)C)cn1	19143976	LVJBCMYGDCKETM-UHFFFAOYSA-N	322.412	3.502	0	50	DHAA	
CCOc1ccccc1CN(C)Cc1nc(C2CCCC2)no1	178597780	KECWKXRONPGASJ-UHFFFAOYSA-N	315.417	3.758	0	50	DHAA	
Cc1nc(Cl)ccc1NC(=O)N1CCC[C@@H]1c1nccs1	96165461	KDDFVNQTAAXRAG-LLVKDONJSA-N	322.821	3.869	0	50	DHAA	
CCC[C@@H]1CCN(c2nccc(-c3c(C)nn(CC)c3C)n2)C1	23581709	JCRZWGUXZAWWAT-OAHLLOKOSA-N	313.449	3.603	0	50	DHAA	
COc1ccc([C@H](C)N(C)CCCc2cccnc2)c(OC)c1	244773951	PJIMXXJBOHDXGT-HNNXBMFYSA-N	314.429	3.724	0	50	DHAA	
COc1ccc(F)c(CN(C)[C@H](c2ccccn2)C2CC2)c1F	952979196	VBIKKQUDXWFMIH-SFHVURJKSA-N	318.367	3.952	0	50	DHAA	
Cc1cc(O[C@H](C)c2ncc(C(C)(C)C)o2)ccc1C(N)=O	664149497	WXAFWDBTJODZKN-LLVKDONJSA-N	302.374	3.519	0	50	DHAA	
C[C@@H](Nc1cccc(C(=O)N(C)c2ccccc2)c1)[C@H]1CCOC1	192699279	RQFZZPGSOQFQEH-WBVHZDCISA-N	324.424	3.800	0	50	DHAA	
C[C@H]1CCC[C@@H]1c1nc(-c2cncc(Br)c2)no1	408227694	YHVCURSVIQXLPN-KWQFWETISA-N	308.179	3.798	0	50	DHAA	
Cc1ccc(NC(=O)c2nnn(-c3ccccc3)c2C2CC2)cc1	16624959	FAZZZPZDVUJJCI-UHFFFAOYSA-N	318.380	3.705	0	50	DHAA	
COCc1noc(-c2ccc(NCCC3=CCCCC3)nc2)n1	19839414	MJZMZOWGUAFUMC-UHFFFAOYSA-N	314.389	3.580	0	50	DHAA	
OC1=NC(=S)S/C1=C/c1cc(Br)ccc1F	2536919	IVXRSNQKSXIEOS-XBXARRHUSA-N	318.192	3.917	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1	364427	LAQWXSZWFLYJOE-UHFFFAOYSA-N	315.316	3.815	0	50	DHAA	in-vitro
CC1(C)CC[C@@H](C(=O)Nc2nc3cc(Cl)ccc3s2)O1	331742338	BFWRSPUWAJOVNT-JTQLQIEISA-N	310.806	3.846	0	50	DHAA	
CC(C)[C@H](c1ccccc1Cl)N(C)C(=O)c1ccc(CN)o1	236719420	YTTOHAAPJGRTTC-MRXNPFEDSA-N	320.820	3.861	0	50	DHAA	
CCCCN(Cc1ccccc1Cl)C(=O)c1cccc(O)n1	241884899	SYPXLBKLEREXIT-UHFFFAOYSA-N	318.804	3.883	0	50	DHAA	
CC1(C)CC[C@H](COc2ccc(CN3CCOCC3)cc2)C1	1875357592	MTPNUMNRLYMPJJ-KRWDZBQOSA-N	303.446	3.724	0	50	DHAA	
C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1	151169	GUEFAYBPKATUKG-CQSZACIVSA-N	311.406	3.879	0	50	DHAA	
COc1ccc(Nc2nc(-c3ccccn3)cs2)c(OC)c1	613231	RTFHFGKMSQBITM-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
Cc1nc2ccc(COC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2s1	842855792	QRGAZDPEGWNHMY-LSDHHAIUSA-N	324.405	3.847	0	50	DHAA	
Cn1c(CO)cnc1SCc1ccc(Cl)c(Cl)c1	170212	LVZNMUDPCCIPAJ-UHFFFAOYSA-N	303.214	3.512	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)C(=O)OC2	170320	WDENHUYRLRMCNW-UHFFFAOYSA-N	302.717	3.654	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1	555025	GZQIJMCSHSCYAK-LBPRGKRZSA-N	315.394	3.843	0	50	DHAA	
CC(C)[C@@H](NC(=O)c1ccccc1F)c1nc2ccccc2[nH]1	3437933	NBZPLODTPXPWMJ-MRXNPFEDSA-N	311.360	3.829	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(CN2CCCC2)cc1	10449942	XLEKPJWSTYSFQO-MRXNPFEDSA-N	320.436	3.874	0	50	DHAA	
CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C3CCC3)C2)c1	12057680	UUJPYPPQAVYTHG-INIZCTEOSA-N	301.430	3.921	0	50	DHAA	
OC[C@@]1(CCCc2ccccc2)CCCN(Cc2ccncc2)C1	12297528	CCIBJXNQIPMCQK-NRFANRHFSA-N	324.468	3.679	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	12404445	AWPGRUYQJHDFFM-LBPRGKRZSA-N	314.360	3.606	0	50	DHAA	
O=C(CCOc1ccccc1)N1CCC[C@@H](Nc2ccccc2)C1	12436018	VYOGKTVSNIVHBQ-GOSISDBHSA-N	324.424	3.559	0	50	DHAA	
CCc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1	16603939	FKQVUWSTLFRCHM-UHFFFAOYSA-N	308.425	3.520	0	50	DHAA	
O=C(Nc1ccc(NC(=O)[C@@H]2CC23CCC3)cc1)[C@H]1CC12CCC2	17822198	XWDOSSCQMOSAOD-IYBDPMFKSA-N	324.424	3.944	0	50	DHAA	
CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21	20607747	OIPVCRWPSICZEL-UHFFFAOYSA-N	317.336	3.581	0	50	DHAA	
OCC[C@@H]1CN(CC2CCCCC2)CCN1CC1CCCCC1	23374173	VNASBOLHKIJHSV-HXUWFJFHSA-N	322.537	3.516	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)N[C@@H](C)Cc3ccncc3)cc2c1	55370873	BYCXLDCBCPDSBW-AWEZNQCLSA-N	319.408	3.608	0	50	DHAA	
Cc1cccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccccc2)c1	65363916	IJDNIBTVSUDCKU-INIZCTEOSA-N	303.365	3.655	0	50	DHAA	
CCc1cnc2c(Oc3cccc(N)c3)nc3ccccc3n12	67631310	RYDPISVNAKCPMX-UHFFFAOYSA-N	304.353	3.819	0	50	DHAA	
Cc1ccnc(N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)n1	71771842	NFUAFDAPDBOQMT-CQSZACIVSA-N	324.211	3.670	0	50	DHAA	
CCc1nc(N[C@H](CC)c2cccs2)c2cnn(C)c2n1	72143797	MGXBYBQXTDDDEX-LLVKDONJSA-N	301.419	3.550	0	50	DHAA	
COc1cccc([C@H]2CCCCN2C(=O)CCc2ccccn2)c1	77487804	KVUOEHNHXZJXAE-LJQANCHMSA-N	324.424	3.777	0	50	DHAA	
Cc1nc(CN(C)C(=O)c2cc3c(s2)CC[C@@H](C)C3)cs1	91503599	NKZFKLPEPQGOLK-SNVBAGLBSA-N	320.483	3.910	0	50	DHAA	
CN1CCCC[C@H]1CCc1nc(-c2ccco2)nn1C(C)(C)C	96136406	GJYCZJONTJVXMM-AWEZNQCLSA-N	316.449	3.710	0	50	DHAA	
CC(C)c1noc(C2CCN(Cc3coc(C(C)C)n3)CC2)n1	97602254	RZMWODGOAYBOFA-UHFFFAOYSA-N	318.421	3.684	0	50	DHAA	
c1ccc(OCCN2CCC(c3c[nH]c4ncccc34)CC2)cc1	118837625	IGCYZXYSSLDGRV-UHFFFAOYSA-N	321.424	3.821	0	50	DHAA	
C[C@H](NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F	121355614	LTEQVLZRLQSGED-ZDUSSCGKSA-N	317.383	3.679	0	50	DHAA	
C[C@H](O)CN(C(=O)Nc1cccc2[nH]ccc12)C1CCCCC1	182967809	CWJADVWWFHWEJM-ZDUSSCGKSA-N	315.417	3.715	0	50	DHAA	
CNc1nccc(-c2cnc(-c3ccc(Cl)cc3)s2)n1	221588245	HCTWTIYXNKPKHA-UHFFFAOYSA-N	302.790	3.962	0	50	DHAA	
CC1CCN(CCCOc2cccc(Br)c2)CC1	230533245	QKZBXAGJZFIICY-UHFFFAOYSA-N	312.251	3.950	0	50	DHAA	
CN(Cc1nnc(-c2ccco2)o1)Cc1cccc2ncccc12	244787598	QACRODDOQKXIAH-UHFFFAOYSA-N	320.352	3.510	0	50	DHAA	
O=[P@](O)(Cc1ccccc1)N1CCCC[C@H]1c1cccnc1	263621530	DEMZADNRXPLNNZ-KRWDZBQOSA-N	316.341	3.994	0	50	DHAA	biogenic
Fc1cc(Br)c(F)c(Br)c1S	263623049	DFMAJROWVVAZMM-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2C[C@@H]2c2cccnc2)n1	299751347	QLWPPQFJYIZJKO-YJNKXOJESA-N	313.401	3.654	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1ccoc1C	328631042	QMIWIPNSXNQJDO-LBPRGKRZSA-N	304.415	3.545	0	50	DHAA	
c1cnc(-c2ccnc(N[C@@H]3CC[C@H]4CCCC[C@H]4C3)n2)cn1	333567182	PCZWPSFUVKNGKM-QLFBSQMISA-N	309.417	3.704	0	50	DHAA	
Cc1c(Cl)c(C(=O)N2CC[C@H]2c2ccc(Cl)cc2)nn1C	421774190	LHKHZQQKRLQNQA-LBPRGKRZSA-N	324.211	3.623	0	50	DHAA	
O=C(NCC[C@H](c1ccc(F)cc1)c1ccco1)NC1CCC1	426526097	LQWHBBXRHFZXOT-MRXNPFEDSA-N	316.376	3.792	0	50	DHAA	
C[C@H](N[C@H](c1ccccc1F)[C@H](C)O)c1ccc(C(F)F)nc1	658042440	DLPGIPBLLGARGG-MMPTUQATSA-N	324.346	3.931	0	50	DHAA	
Cc1noc(COc2ccc(OC[C@@H]3CC[C@H]4C[C@H]4C3)cc2)n1	663977199	SUBHMKOYJBWCMA-QLFBSQMISA-N	314.385	3.772	0	50	DHAA	
CCN(Cc1ccc(Cl)s1)C(=O)[C@H](CO)c1ccccc1	665848946	DQXYGUYZUQJLRJ-CQSZACIVSA-N	323.845	3.526	0	50	DHAA	
CC(C)c1cccc(C(=O)N(C)CCN(C)C2CCCC2)c1	952970540	CZPTYVAULHFCAL-UHFFFAOYSA-N	302.462	3.756	0	50	DHAA	
O=C(NCc1cccc(C(F)F)c1)C12CC(C(F)(F)F)(C1)C2	1320654233	DYVOBEPCUPZQQQ-UHFFFAOYSA-N	319.273	3.973	0	50	DHAA	
CC(C)c1cccc(C(=O)N2CCC(c3ccnc(O)c3)CC2)c1	1772811768	YRGHPUAQJNIFII-UHFFFAOYSA-N	324.424	3.930	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)Nc2c[nH]c3nccc-3c2)o1	1775984983	ASAAVQMJZKKRBP-AWEZNQCLSA-N	310.357	3.785	0	50	DHAA	
CN(C)[S@](C)(=O)=Nc1nc(C(C)(C)c2ccccc2)cs1	1775991822	NNLLGQUPMDKOAN-OAQYLSRUSA-N	323.487	3.675	0	50	DHAA	
CC(C)c1ccc(C(=O)NC[C@H]2CCC[C@H](C3CC3)O2)c(O)c1	1875357780	WLXKOQOJIYKHBG-CRAIPNDOSA-N	317.429	3.593	0	50	DHAA	
Cc1nnc(Cc2cccc(-c3ccc4c(c3)CN[C@@H](C)C4)c2)o1	2325777763	BKYOTPNBRVKJMW-ZDUSSCGKSA-N	319.408	3.670	0	50	DHAA	
O=C(OCC1Cc2ccccc2C1)c1cc(-c2cccs2)[nH]n1	2325862716	FLGVVTZQQVAUDB-UHFFFAOYSA-N	324.405	3.710	0	50	DHAA	
Cc1ccc(O)c(C(=O)C[C@](O)(c2ccccc2)C(F)(F)F)c1	183527	YBCZSNLHGOIOAV-INIZCTEOSA-N	324.298	3.724	0	50	DHAA	
c1ccc(C2CCC(N3CCN(c4ccccn4)CC3)CC2)cc1	220693	FSAWWDNTYVTGLO-UHFFFAOYSA-N	321.468	3.930	0	50	DHAA	
CCc1c(C)sc2nc(C)n(-c3ccc(OC)cc3)c(=O)c12	374851	BRGCZUANWGYYNX-UHFFFAOYSA-N	314.410	3.635	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)OCC(=O)c1ccccc1	455073	HCIJBXYYGHKXKM-UHFFFAOYSA-N	320.797	3.858	0	50	DHAA	
CCc1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1	619196	NEHHEQCYWQTQAB-UHFFFAOYSA-N	319.426	3.675	0	50	DHAA	
COc1ccc(CCC(=O)Nc2nc3c(s2)CCCC3)cc1	1052383	QXYAANGSEGSSNK-UHFFFAOYSA-N	316.426	3.602	0	50	DHAA	
Cc1ccccc1N[C@H]1SC(=O)N(Cc2ccccc2)C1=O	1171743	KGJHOJLLDIWOFX-HNNXBMFYSA-N	312.394	3.629	0	50	DHAA	
OCCCn1c(-c2ccc(F)cc2)nc(=S)c2c1CCCC2	2073278	MCFPRBLYNSDQEF-UHFFFAOYSA-N	318.417	3.680	0	50	DHAA	
C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1cccc(N)c1	4947025	OBKMUEPVFRNXAL-YDZHTSKRSA-N	317.396	3.870	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)c2ccccc2SC)c1	10440857	BGXWENQKTZEBRI-UHFFFAOYSA-N	315.394	3.838	0	50	DHAA	
Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NCC2CC2)c1	12432902	BCVLFDRRPFMNSD-INIZCTEOSA-N	303.356	3.528	0	50	DHAA	
C[C@H]1CCCCN1C[C@@H](O)COc1ccc(Cl)cc1Cl	16183485	OOUWLKQIFUITQD-WCQYABFASA-N	318.244	3.608	0	50	DHAA	
Cc1cccc(CN2CCC(C(=O)NC3CCCCC3)CC2)c1	16606446	MZSAIOONZVPBPU-UHFFFAOYSA-N	314.473	3.656	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@@]12C(=O)CC[C@@H]1C2(C)C	43762266	UYJUVLYJGWENSM-ZXOCMBNGSA-N	306.446	3.996	0	50	DHAA	
CC[C@H](C)N(C(=O)c1ccc(NC(C)=O)cc1)C1CCCC1	63869786	QFNHGROFSXIRFR-ZDUSSCGKSA-N	302.418	3.828	0	50	DHAA	
COc1cccc(-c2ccc3c(c2)CCCN3C(C)=O)c1OC	67604384	TUMLUBBJDPQBRS-UHFFFAOYSA-N	311.381	3.670	0	50	DHAA	
C[C@H](Cn1cncn1)n1ccnc1-c1ccc(Cl)cc1Cl	71748327	WLBKMBXXWZYEPE-SNVBAGLBSA-N	322.199	3.710	0	50	DHAA	
COc1cccc2c1OCC(CN1CCC[C@H]1c1ccccn1)=C2	72134474	NRBRHKRFISODNB-SFHVURJKSA-N	322.408	3.703	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)nn1	72437392	LVZGGDPYOUEHFT-AWEZNQCLSA-N	311.385	3.592	0	50	DHAA	
Cc1csc(N2CCC[C@H](COc3ccc(F)cc3)C2)n1	77565639	REIJLFMQIDGAJQ-ZDUSSCGKSA-N	306.406	3.886	0	50	DHAA	
CCO[C@H](C)c1ccc(-c2ccc(-n3cnnc3)nc2C)cc1	96161409	PEKWEYAFQINLHI-CQSZACIVSA-N	308.385	3.735	0	50	DHAA	
Cc1cc(CN(C)Cc2ccc(C(F)(F)F)cc2F)n[nH]1	97088109	QDMUHDMHXFFYJO-UHFFFAOYSA-N	301.287	3.508	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1CC[C@H](C)[C@H](C)C1	103408242	HNRNLAPQQPTQNZ-JKSUJKDBSA-N	321.461	3.841	0	50	DHAA	
O=C1CCCN1Cc1ccc(CN[C@@H]2CCc3ccccc32)cc1	128478962	SFGLLAVNPUXNJN-HXUWFJFHSA-N	320.436	3.586	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ncc(C)[nH]1	215155335	VIXKMGYVRHUJJN-GFCCVEGCSA-N	311.307	3.618	0	50	DHAA	
Cc1oc2ncnc(NC(=O)c3ccccc3Cl)c2c1C	225398760	OXZICQDPNLWUEM-UHFFFAOYSA-N	301.733	3.745	0	50	DHAA	
C[C@@H](c1ccccn1)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1	239654033	BMJJLJFCUXXSGW-QWHCGFSZSA-N	324.350	3.695	0	50	DHAA	
CCCCCN(C(=O)c1cc(O)c2ccccc2n1)C(C)C	239760981	CIZDMZGBGOKBLF-UHFFFAOYSA-N	300.402	3.981	0	50	DHAA	
CC(C)c1ccc(NC(=O)N2CC[C@@H]([C@H]3CCOC3)C2)cc1F	242389235	ZVIYJHQOQVXPNK-KGLIPLIRSA-N	320.408	3.839	0	50	DHAA	
CCOC(=O)C1=C(c2ccccc2Cl)N=C2SC=C[C@@H]21	261506868	BUBXJBGDZGRPGZ-SNVBAGLBSA-N	305.786	3.903	0	50	DHAA	
CSc1ccccc1CN(C)C(=O)CSc1ccncc1	279363704	DYTFXRTUDIGLFC-UHFFFAOYSA-N	318.467	3.554	0	50	DHAA	
CN1CCCC[C@@H]1CCSc1nnc(Cc2cccs2)o1	283783040	DMWATUWZQQUAOQ-GFCCVEGCSA-N	323.487	3.688	0	50	DHAA	
CC(C)c1n[nH]c(CN[C@H](C)c2cc3cccc(F)c3o2)n1	428939904	BCHVCGZCMKDQLH-SNVBAGLBSA-N	302.353	3.664	0	50	DHAA	
O=C(N=c1cc[nH]cc1)N1CCCC[C@H]1c1cccc(Cl)c1	436103833	UIHNERLZBVJFCF-INIZCTEOSA-N	315.804	3.916	0	50	DHAA	
C=CC(=O)Nc1cc(NC(=O)C2(CCC)CCC2)ccc1F	490584339	XFQLDIRGNFKDKW-UHFFFAOYSA-N	304.365	3.859	0	50	DHAA	
COCc1ccc(C(=O)N[C@H](CC(C)C)c2cccnc2)cc1	534635555	HUYTYGUMCJNADZ-GOSISDBHSA-N	312.413	3.745	0	50	DHAA	
Cc1cnccc1-c1nc(Cc2ccc(OC(C)C)cc2)no1	809318520	IVWKUWYFSSXVLM-UHFFFAOYSA-N	309.369	3.818	0	50	DHAA	
CC(C)C[C@]1(C)CCCN1C(=O)c1ccc2c(c1)CCN2C	857521884	SHFCDSJJEUAPMH-IBGZPJMESA-N	300.446	3.720	0	50	DHAA	
CC1(C)CC(CNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)C1	1466957363	CSVAXIFERSTDAI-UHFFFAOYSA-N	317.820	3.896	0	50	DHAA	
CCc1cccc(NC(=O)N(C)CCN(C)C2CCCC2)c1	1506428208	NTBYVZZFOQKGFW-UHFFFAOYSA-N	303.450	3.587	0	50	DHAA	
C[S@](=O)C1(CN[C@@H]2C=C(c3ccccc3)CCC2)CCC1	1615057266	PXRUJPUBDIUPIE-UWJYYQICSA-N	303.471	3.513	0	50	DHAA	
O=Cc1cn(C(F)(F)[C@@H](F)OC(F)(F)F)c2ccccc12	1775956527	KJAYLLVYYQCRIB-JTQLQIEISA-N	311.181	3.835	0	50	DHAA	
COc1cc(-c2nccn2[C@H]2CCOC2)ccc1OCC(C)C	1857672912	MBEYAZHUZITHGV-HNNXBMFYSA-N	316.401	3.555	0	50	DHAA	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cnsc1	1875333172	GHZAEMUZXUKWTB-SECBINFHSA-N	303.412	3.586	0	50	DHAA	
C=CC(=O)N(Cc1cccnc1)Cc1cccc(OCCC)c1	1875375624	GGZBIBUNLHAFOJ-UHFFFAOYSA-N	310.397	3.585	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@@H]2C[N@@]2C2CCC2)cc1	1875384829	JBMZWNLALMAGRE-RXVVDRJESA-N	309.409	3.881	0	50	DHAA	
C[C@@H](N[C@@H](CO)Cc1cccs1)c1cccc2cccnc12	2325774001	QSAJWNPDFMEYFH-UKRRQHHQSA-N	312.438	3.551	0	50	DHAA	
CSc1nc2sc3c(c2c(=O)n1C)CC[C@@H](C(C)(C)C)C3	315145	MZNPATVWMFZSHC-SECBINFHSA-N	322.499	3.868	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1cccc2ccccc12	362188	UPTBUUXILDYDDU-UHFFFAOYSA-N	305.333	3.879	0	50	DHAA	
CCn1ccnc1[C@@H](O)c1ccc(OCc2ccccc2)cc1	372939	LHYULZNAVFDBAZ-SFHVURJKSA-N	308.381	3.564	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N1CCc2ccccc21	475831	FRZDGSQLKZUCOB-LBPRGKRZSA-N	301.773	3.697	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)CC(=O)N2	609225	WDRNIVPMXIQTFS-GFCCVEGCSA-N	317.772	3.831	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)o1	1002192	JYJSPNWJBHGSSF-UHFFFAOYSA-N	315.760	3.739	0	50	DHAA	
CCCCN1C(=O)S/C(=C\c2cccc(OC)c2OC)C1=O	2827313	XFKWJNKFKMWICX-RAXLEYEMSA-N	321.398	3.540	0	50	DHAA	
COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1	3875137	JDBCWSHYEQUBLW-AATRIKPKSA-N	300.354	3.891	0	50	DHAA	in-vitro
CC[C@H](C(=O)Nc1cccc(C(=O)OC)c1C)c1ccccc1	4828866	ISHWBUAOQSMMDZ-HNNXBMFYSA-N	311.381	3.914	0	50	DHAA	
O=C(NCc1ccncc1)c1ccc(OCc2ccccc2)cc1	4841066	DDXUEYIKZYBVMC-UHFFFAOYSA-N	318.376	3.591	0	50	DHAA	
O=C(Nc1ccccc1OCCOc1ccccc1)c1ccco1	9879782	HKWJDVLQSWAMFM-UHFFFAOYSA-N	323.348	3.990	0	50	DHAA	
Cc1cc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)c(C)cc1Cl	18192337	YXZVXPXOGMCUNF-BETUJISGSA-N	315.866	3.908	0	50	DHAA	
c1ccc(-c2ccc(OCCCCN3CCOCC3)cc2)cc1	20652496	TVKFLRJLTXVJEH-UHFFFAOYSA-N	311.425	3.845	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2cc(C3CC3)on2)on1	33269986	OAKFURDDIQJVAN-CQSZACIVSA-N	315.373	3.641	0	50	DHAA	
Cc1nsc(NC(=O)N2CCC[C@H](c3ccccc3C)C2)n1	55183353	BFLVMHKGMVPEPX-ZDUSSCGKSA-N	316.430	3.566	0	50	DHAA	
COc1ccc(C)cc1-n1cnnc1Cc1c[nH]c2ccccc12	67434350	RXTFQVJXSTYTPA-UHFFFAOYSA-N	318.380	3.656	0	50	DHAA	
Fc1cc(Cl)c(Cl)c(I)c1F	67800185	IOPOEMKXCUAMRL-UHFFFAOYSA-N	308.880	3.876	0	50	DHAA	
CN(C)Cc1ccc([C@@H]2CCCCN2Cc2ccncc2)cc1	72480140	FXQMHXJSKNPOJV-FQEVSTJZSA-N	309.457	3.870	0	50	DHAA	
CCCc1nc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)cs1	91906636	FDOSGPAZOWFRQQ-CQSZACIVSA-N	304.390	3.822	0	50	DHAA	
Cc1csc(CN(C)C(=O)c2ccc3c(c2)CCCC3)n1	118257267	YPZVEYAPKWMMNE-UHFFFAOYSA-N	300.427	3.603	0	50	DHAA	
Cc1cscc1NC(=O)N1CCC[C@H]1c1noc(C(C)C)n1	123735623	XTFXNNDKPUZVBU-LBPRGKRZSA-N	320.418	3.932	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1OCC(=O)Nc1ccc(N(C)C)c(Cl)c1	170626358	BHBOYBNMDSCDFH-WBMJQRKESA-N	324.852	3.940	0	50	DHAA	
Cc1ncsc1CN(C)C[C@@H]1CCN(C[C@H]2CC=CCC2)C1	190467619	DSEKTZPDFWCQFA-IRXDYDNUSA-N	319.518	3.562	0	50	DHAA	
Cc1cc(NC(=O)c2snnc2C(C)(C)C)c(C)c(C)c1O	194509897	CWVGJALKHCCMIA-UHFFFAOYSA-N	319.430	3.719	0	50	DHAA	
Fc1c(Cl)cccc1CN1CCC(CN2CCCC2)CC1	216212770	NTQJPSOWWGMTJL-UHFFFAOYSA-N	310.844	3.787	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)Cc2cnc(-c3ccco3)nc2)c1	216375457	WSQXODAQJACTKF-OAHLLOKOSA-N	322.412	3.503	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(-c2ccco2)cc1)c1ccnn1C	222998661	AIGZCWHCBDGSNR-OAHLLOKOSA-N	309.369	3.561	0	50	DHAA	
c1cc2cn[nH]c2cc1CN1CCC[C@H]1c1nc2c([nH]1)CCCC2	275438578	FSAHEUGZDGASGF-SFHVURJKSA-N	321.428	3.502	0	50	DHAA	
COCc1cccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1	299786591	WCRCUOSFDOEJQI-LJQANCHMSA-N	309.409	3.853	0	50	DHAA	
O=C(c1ccc(-c2cnco2)cc1)N1CCCc2ccccc2C1	346016295	AJAMNZZDGYTIQD-UHFFFAOYSA-N	318.376	3.930	0	50	DHAA	
Cc1cc(-c2ccc(C(=O)N(C)[C@@H](C)CO)cc2)ccc1Cl	426649437	BMKMFQVHVLUZJN-ZDUSSCGKSA-N	317.816	3.768	0	50	DHAA	
CCc1cc(Cl)ccc1NC(=O)NCC[C@@H]1CCCOC1	426661359	QOHBPFVECGWSDN-LBPRGKRZSA-N	310.825	3.841	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)NCc1ccc2nc(C)[nH]c2c1	584887705	YGCOYMWXBVJPDT-HNNXBMFYSA-N	312.417	3.512	0	50	DHAA	
COc1ccc(-c2cc(C(C)(C)C)nc(-c3ncccn3)n2)cc1	824689231	FFZFSLKFDIWNGH-UHFFFAOYSA-N	320.396	3.907	0	50	DHAA	
CCCN1C[C@@H]2CC[C@H]1CN(C(=O)Nc1ccccc1Cl)C2	1073294821	NMMLEPHAOTTWBK-KBPBESRZSA-N	321.852	3.678	0	50	DHAA	
CCc1ccnc(NC(=O)c2ccc(N3CCCCC3)cc2)c1	1875241732	ZNRGKMUTTVUUBQ-UHFFFAOYSA-N	309.413	3.887	0	50	DHAA	
CC(C)c1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)cn1	1875271110	WORLPIJZXPVWHF-UHFFFAOYSA-N	311.307	3.664	0	50	DHAA	
Cc1nc(Cl)ccc1CN[C@H](C)C1=Cc2ccccc2OC1	1875291896	PFPHJWGNXKOONT-GFCCVEGCSA-N	314.816	3.998	0	50	DHAA	
Cc1cscc1C(=O)N[C@@H]1COc2ccc3ccccc3c2C1	1875307387	DNKAETNQPXMDRR-AWEZNQCLSA-N	323.417	3.943	0	50	DHAA	
Cc1cncc(CC(=O)N2CCC[C@@H]2c2cccc(Cl)c2)c1	2325743779	KKNJQFHEHQASFG-QGZVFWFLSA-N	314.816	3.950	0	50	DHAA	
c1ccc(-c2csc3ncnc(NC[C@@H]4CCCO4)c23)cc1	148103	OUFSQXMTQSPKME-ZDUSSCGKSA-N	311.410	3.949	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)[C@@H](CC)c2ccccc2)c1	363368	SCAVVCYDDJTEBQ-KRWDZBQOSA-N	311.381	3.996	0	50	DHAA	
O=C(O)C(CC=C1c2ccccc2C=Cc2ccccc21)C(=O)O	393000	BMGGFNJAXLPMGF-UHFFFAOYSA-N	320.344	3.778	0	50	DHAA	
COc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1	552135	KRIGJMYVKWMKSY-UHFFFAOYSA-N	302.399	3.597	0	50	DHAA	
COc1cccc(CNCCc2c[nH]c3ccccc23)c1OC	2898517	GFMDHTAGOAOQNW-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
COc1cccc(C(=O)NCc2ccc(Cl)cc2Cl)c1	4701922	MKDKDHDGXUYFTB-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
CCOC(=O)c1c(C)nsc1NC(=O)c1ccccc1Cl	6699227	WAAJPDYBEWHYCL-UHFFFAOYSA-N	324.789	3.534	0	50	DHAA	
O=C1Oc2ccc3ccccc3c2C[C@H]1C(=O)c1ccccc1	11848534	ZSSLJXUNDUZGRR-KRWDZBQOSA-N	302.329	3.800	0	50	DHAA	
Cc1ccc2[nH]cc(CCNC(=O)c3ccc(F)c(F)c3)c2c1	13961381	MDJDZKPYIQWGGS-UHFFFAOYSA-N	314.335	3.727	0	50	DHAA	
COc1ccc(C)cc1NC(=O)N1CCC[C@@H]1c1ccco1	15837999	MLILXBOZJQDFPB-CQSZACIVSA-N	300.358	3.966	0	50	DHAA	
Cc1ccc(-c2nc(NC(=O)[C@H]3CCCO3)sc2C)cc1C	16603656	ZELKPZAKRVCOTQ-CQSZACIVSA-N	316.426	3.853	0	50	DHAA	
CC(C)COP(=O)(OCC(C)C)[C@H](O)c1cccnc1	38139234	SQMBJQFEHQCPGX-AWEZNQCLSA-N	301.323	3.611	0	50	DHAA	
CCOC(=O)[C@H]1CCCCN1Cc1c(Cl)cccc1Cl	55292045	KQTNSJDZBPITBI-CQSZACIVSA-N	316.228	3.911	0	50	DHAA	
C[C@H]1CCCN1C(=O)c1ccc2nc(-c3ccc(F)cc3)cn2c1	95359918	WFPXXOUVGQVGDZ-ZDUSSCGKSA-N	323.371	3.765	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)Nc2ccc(C)c(OC)c2)C1	96140439	JHOPKHRZNMZJDY-OAHLLOKOSA-N	320.433	3.674	0	50	DHAA	
O=c1ccn(Cc2ccc(OC(F)F)cc2)c2ccccc12	121909903	SDWRPTOYDJTHGS-UHFFFAOYSA-N	301.292	3.651	0	50	DHAA	
CN(C(=O)[C@H](N)c1ccccc1)[C@@H]1CCC[C@H]1Cc1ccccc1	170070858	FEELPSFIJDRPPC-XUVXKRRUSA-N	322.452	3.556	0	50	DHAA	
CCc1cnc(NC(=O)N[C@@H](c2nc(C)cs2)C2CC2)s1	174226685	NAJAQFWXGIGZPP-LLVKDONJSA-N	322.459	3.743	0	50	DHAA	
Cc1nscc1C(=O)Nc1cc(CC2CCCCC2)n[nH]1	181164034	VAYIOYIPMATHAM-UHFFFAOYSA-N	304.419	3.550	0	50	DHAA	
Cc1cc(-c2csc(-c3ccc4c(c3)OCCO4)n2)on1	185928224	GQZIHIABJNMNNH-UHFFFAOYSA-N	300.339	3.545	0	50	DHAA	
Cc1csc([C@H]2CN(Cc3cc(Cl)cs3)CCO2)n1	194370473	GQTQRWOJCCSBLA-GFCCVEGCSA-N	314.863	3.740	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@@H](N)c2ccccc2F)CC1	255189300	OZSKIEAMKSCRAS-MRXNPFEDSA-N	322.424	3.863	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)NC[C@H]1CCC(F)(F)C1	280528436	GVZJPOLDMZZDGR-NSHDSACASA-N	321.289	3.800	0	50	DHAA	
Cn1cncc1-c1noc(C2CCC(c3ccccc3)CC2)n1	333084644	GFBDMNDIJNJNLI-UHFFFAOYSA-N	308.385	3.912	0	50	DHAA	
Cc1nc(C(=O)N2CC(c3cccc(C(F)(F)F)c3)C2)c(C)o1	408521528	XPUXQAYRXCQLBU-UHFFFAOYSA-N	324.302	3.550	0	50	DHAA	
Nc1cncc(-c2ccc(C(=O)NCC3=CCCCC3)cc2)c1	426412744	QLTNNXZEXDJRFZ-UHFFFAOYSA-N	307.397	3.561	0	50	DHAA	
CC(C)c1ccc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nn1	534643593	RLRHVXREQLXISU-UHFFFAOYSA-N	323.318	3.559	0	50	DHAA	
CC[C@@H]1CO[C@H](C)CN1Cc1coc(-c2ccc(Cl)cc2)n1	679339620	ATMVMBLCNKVTEL-MLGOLLRUSA-N	320.820	3.994	0	50	DHAA	
Cc1cnc(CNC(=O)c2ccc(-c3cccc(F)c3)cc2)cn1	826618849	XQNJQOIFCCGMPN-UHFFFAOYSA-N	321.355	3.521	0	50	DHAA	
CC[C@H](NC(=O)N1CC[C@@]2(CCCOC2)C1)c1csc(C)c1	888094421	ZDCLQURXUFNZEC-RDJZCZTQSA-N	322.474	3.720	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2cccnc2)C[C@@H](c2ccccc2)O1	1529120842	OPSLDPJMWYYJKQ-ZWKOTPCHSA-N	324.424	3.710	0	50	DHAA	
CC1(C)CCc2nnc(-c3ccccc3Br)n2C1	1616037437	BITOMPKQQAHILW-UHFFFAOYSA-N	306.207	3.680	0	50	DHAA	
N=c1cc[nH]c2c(-c3cc(OC(F)(F)F)ccc3O)cccc12	1772707246	XCKGNLJCUXTLNL-UHFFFAOYSA-N	320.270	3.919	0	50	DHAA	
Cc1ccc(F)cc1C1(c2noc([C@H](C)c3cnccn3)n2)CC1	1775999093	PRJYJIKBFLRFGW-GFCCVEGCSA-N	324.359	3.539	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2CN)cc1)C1[C@H]2CCC[C@H]12	1875287473	LSGUKAYAWBABTE-OALUTQOASA-N	320.436	3.683	0	50	DHAA	
CCC(C)(C)NC(=O)[C@@H]1[C@H]2CC[C@@]1(c1ccnn1C1CCC1)C2	1875393629	RALKODKJQQRKPQ-AXHNFQJDSA-N	315.461	3.581	0	50	DHAA	
Cc1nc(C)n([C@H](Oc2ccc(Cl)cc2)[C@H](O)C(C)(C)C)n1	2049513543	XHGUARQXPWCCJY-LSDHHAIUSA-N	323.824	3.533	0	50	DHAA	
Cc1cccc2nc(COc3ccc(C(C)(C)O)cc3F)cn12	2325772336	BDMYQCUPRPHJQS-UHFFFAOYSA-N	314.360	3.588	0	50	DHAA	
C[C@@H](Nc1ccc(SC(C)(C)C)cc1)C1(O)CCOCC1	2325773780	CIEBDQFOIDAYOJ-CYBMUJFWSA-N	309.475	3.919	0	50	DHAA	
CCn1nnc2cc(CN3CC=C(c4cccs4)CC3)ccc21	2325858211	DIGADHMEDQERKM-UHFFFAOYSA-N	324.453	3.802	0	50	DHAA	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H](C)Cc1cnn(C)c1	2325865523	GKOZGUJPTACLAF-DIECFANBSA-N	306.450	3.603	0	50	DHAA	
COc1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1	144814	VLJHDAQMZWPVON-UHFFFAOYSA-N	305.381	3.906	0	50	DHAA	
COc1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1OC	381214	NQPQBDLNSYTBKD-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1	531580	PDGAJDYMZOGCSB-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
C[C@H](O)c1nc2ccccc2n1CCOc1ccc(Cl)cc1	572462	PMYGKQBDOSBBLU-LBPRGKRZSA-N	316.788	3.822	0	50	DHAA	
O=C1S[C@H](Nc2cccc(Cl)c2)C(=O)N1c1ccccc1	1318591	NEUDFFJQFFWAKS-ZDUSSCGKSA-N	318.785	3.978	0	50	DHAA	
O=S1(=O)Cc2ccccc2-c2ccccc2C1(Cl)Cl	1721848	ZFWCRSATUBYEIY-UHFFFAOYSA-N	313.205	3.870	0	50	DHAA	
FC(F)(F)c1cccc(OCCSc2ncccn2)c1	2845267	ASIBMIUYWXZWLI-UHFFFAOYSA-N	300.305	3.667	0	50	DHAA	
C[C@H](C(=O)NC1CCCCC1)N1C(=O)c2cccc3cccc1c23	2882003	NPZAKOFOSWJBNH-CYBMUJFWSA-N	322.408	3.637	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@@H](c1ccc(Cl)cc1Cl)NCC2	4731374	INWMRQARFUAODH-CFVMTHIKSA-N	300.229	3.949	0	50	DHAA	biogenic
CCc1ccc(CCC(=O)Nc2cc(OC)ccc2OC)cc1	10337391	ZOUKCUWHMNCXIP-UHFFFAOYSA-N	313.397	3.838	0	50	DHAA	
OCc1ccc(CN2CCC[C@H](CCc3cccc(F)c3)C2)o1	14967141	GOWYNPXTTJQRTH-MRXNPFEDSA-N	317.404	3.756	0	50	DHAA	
Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c1C	59739951	JLPLPKQMNVVLLC-OAHLLOKOSA-N	316.445	3.527	0	50	DHAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1	64667190	WKBGYVGZOJSKBY-INIZCTEOSA-N	303.365	3.655	0	50	DHAA	
C=Cc1cccc([C@H]2CC(=O)Nc3cc(OC)cc(OC)c32)c1	65370110	PHKSFRZZFAXXAN-OAHLLOKOSA-N	309.365	3.821	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN3C(=O)c3ccoc3C)[nH]c2c1	77426674	HCGJBZCNSTXHBC-INIZCTEOSA-N	309.369	3.750	0	50	DHAA	
COc1cccc(CN2CCC(c3nccn3C(C)C)CC2)c1	92019896	PKZAYJHVQZDMAK-UHFFFAOYSA-N	313.445	3.852	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)c2[nH]c3ccc(C)cc3c2C)C1	97743368	OFVDTYMSLVLDFH-AWEZNQCLSA-N	316.470	4.000	0	50	DHAA	
Cc1ccc([C@@H]2CCCCCN2CC(=O)N2CCC[C@H](C)C2)o1	170634718	KWNWWYGXJLABCM-RDJZCZTQSA-N	318.461	3.764	0	50	DHAA	
CCNc1nnc(SCc2ncc(Cl)cc2Cl)s1	179729204	BGIRVOZNUVYXDM-UHFFFAOYSA-N	321.258	3.964	0	50	DHAA	
Fc1cc(OCCn2nc(C3CC3)nc2C2CC2)ccc1Cl	190114994	KRUUFGLIGCYDIX-UHFFFAOYSA-N	321.783	3.904	0	50	DHAA	
COc1ccc(C2(C(=O)NCc3cccc4[nH]ccc34)CC2)cc1	222883768	JAQLZHNELAMCGH-UHFFFAOYSA-N	320.392	3.525	0	50	DHAA	
Cc1csc(C(=O)N2CCCC[C@H]2CCC(=O)O)c1Cl	235956335	XXIGUIAUHDNFCD-JTQLQIEISA-N	315.822	3.569	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2CCCC[C@H]2C)ccc1C(C)C	239433963	YUQUOARDRCHJKB-IAGOWNOFSA-N	305.462	3.733	0	50	DHAA	
C[C@H](CSc1ccc(F)cc1)C(=O)N1C[C@@H]2CC=CC[C@H]2C1	252512381	PYVQELVYBABQAQ-ILXRZTDVSA-N	319.445	3.979	0	50	DHAA	
CCC[C@H]1C[C@@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O	262961660	NUAKYFFJFZKNJJ-UGSOOPFHSA-N	323.392	3.970	0	50	DHAA	
CCc1ccc2occ(C(=O)N[C@@H]3C[C@H](C)n4ccnc43)c2c1	456414524	IQNAHXVOUILFKP-XHDPSFHLSA-N	309.369	3.628	0	50	DHAA	
O=C(CCc1ccno1)NC[C@H](c1ccccc1)C1CCCC1	534638550	SYIIUSVKGGKQAI-GOSISDBHSA-N	312.413	3.697	0	50	DHAA	
Cc1cccc([C@@H](NC(=O)c2sccc2Cl)C2CC2)n1	584895174	ZUAXZCCTPFIIFO-ZDUSSCGKSA-N	306.818	3.986	0	50	DHAA	
Cc1cc2occ(C(=O)NC[C@H]3CCC[C@@H](C)O3)c2cc1C	618582786	RYXXPHQOWNMJDX-ZIAGYGMSSA-N	301.386	3.737	0	50	DHAA	
Cc1noc(C(F)(F)F)c1C(=O)NCC1CCC(C)(C)CC1	760001636	UZKUJBNCXNGJFD-UHFFFAOYSA-N	318.339	3.948	0	50	DHAA	
CCc1nnc([C@H]2CCCN(C(=O)CC3=CCCCC3)[C@H]2C)o1	952852810	UMEBLJAHMACDJX-ZFWWWQNUSA-N	317.433	3.617	0	50	DHAA	
CCSCc1nnc2sc(-c3cc(C)cc(C)c3)nn12	1772491344	CLRRRBVQDJYXIL-UHFFFAOYSA-N	304.444	3.723	0	50	DHAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1ccc(C2CCCC2)s1	1772810565	JVLAEQRMCIUDBH-ZFWWWQNUSA-N	318.486	3.601	0	50	DHAA	
CC(C)(C)OCC(=O)Nc1cccc(-c2ccc(Cl)nn2)c1	1775998157	ACBIOYDRXOZKLL-UHFFFAOYSA-N	319.792	3.551	0	50	DHAA	
O=C(Cc1cc(Cl)ccc1Cl)N1CCCc2ccncc21	2325802679	UGTOLBRYLXUIGF-UHFFFAOYSA-N	321.207	3.910	0	50	DHAA	
CCCc1sc(C(=O)N=c2cc(C3CC3)o[nH]2)cc1CC	2325840613	ITOBCQOSRNYSOC-UHFFFAOYSA-N	304.415	3.803	0	50	DHAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1cccc2ccccc12	287224	ADNGIQJBPAZLIJ-UHFFFAOYSA-N	320.348	3.890	0	50	DHAA	
O=C(Nc1ccc2ccccc2c1)[C@H]1COc2ccccc2O1	444242	IELRAPZSPQMTOL-GOSISDBHSA-N	305.333	3.618	0	50	DHAA	
O=C1c2ccccc2C(=O)N1Cc1ccc(Cl)c(Cl)c1	471089	DXGVPZAAHHEYJX-UHFFFAOYSA-N	306.148	3.790	0	50	DHAA	
CC(C)CC(=O)N[C@@H](Oc1ccccc1)C(Cl)(Cl)Cl	3124004	PTXZNZLTBWRUNZ-LBPRGKRZSA-N	324.635	3.924	0	50	DHAA	
CCC(CC)NCc1cc(OC)c(OC)cc1Br	4685490	OFSUTTFNIYBYPB-UHFFFAOYSA-N	316.239	3.745	0	50	DHAA	
CC(=O)c1ccc(OCc2nnc(-c3ccc(C)cc3)o2)cc1	4841482	HCLPEMLZWRNDBT-UHFFFAOYSA-N	308.337	3.827	0	50	DHAA	
CC(=O)O[C@H](C(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1	6276027	GVOVJOTZSALQQS-IBGZPJMESA-N	311.381	3.548	0	50	DHAA	
Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccc(C(C)C)cc1	6816606	TXLWKEMJZBWQEU-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1	12137003	OYBVQOHAFZDOSM-UHFFFAOYSA-N	312.797	3.524	0	50	DHAA	
COc1ccc(-c2nc(CN3CCCCC3)c(C)o2)c(F)c1	71721443	FEHWDYYUWOMYGH-UHFFFAOYSA-N	304.365	3.784	0	50	DHAA	
O=C(Nc1ccc(NCc2ccc3c(c2)CCO3)cc1)C1CC1	126977434	WHYLNVVVACADTN-UHFFFAOYSA-N	308.381	3.582	0	50	DHAA	
Clc1ccc(-c2noc(CC[C@H]3CCNC3)n2)cc1Cl	134620374	OJAQFZLLBDMGQT-VIFPVBQESA-N	312.200	3.586	0	50	DHAA	
C[C@@H](NC(=O)N[C@H]1CCCOCC1)c1ccc2ccccc2c1	179680554	MOHPIDQQANGCNS-KDOFPFPSSA-N	312.413	3.769	0	50	DHAA	
CC[C@@H](Nc1cnn(CC(F)F)c1)c1ccc2c(c1)CCO2	182641667	GQHLHCXKTISOBL-CQSZACIVSA-N	307.344	3.646	0	50	DHAA	
CCc1nc(C)sc1C(=O)N[C@@H](c1cc(C)ccn1)C1CC1	215528528	JMPMRYLOCMQNNA-OAHLLOKOSA-N	315.442	3.598	0	50	DHAA	
Cc1nc(-c2ccccc2)ccc1-c1nc(C2(N)CCCC2)no1	261778031	FEFCVYJUKJGXKC-UHFFFAOYSA-N	320.396	3.835	0	50	DHAA	
CC(C)C[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)n1cccc1	263587928	MXKHQRHVIJGLAC-MRXNPFEDSA-N	319.493	3.501	0	50	DHAA	
CCC[C@@](C)(O)c1nc(-c2ccc(Br)s2)no1	328595436	VDGYOMSLKREUHX-LLVKDONJSA-N	317.208	3.568	0	50	DHAA	
CCC[C@H](C(=O)Nc1ccc(-c2ncc[nH]2)cc1)c1ccccn1	339253456	ILKVDKNRCLPNDX-INIZCTEOSA-N	320.396	3.994	0	50	DHAA	
CC(C)C[C@H](NC(=O)CC1=CCN(C)CC1)c1ccccc1	1615548877	IFYCNHNZSVNPEJ-SFHVURJKSA-N	300.446	3.542	0	50	DHAA	
Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1sccc1C	2325742195	HSGGMPAVUHVXCD-HOTGVXAUSA-N	303.471	3.867	0	50	DHAA	
CCc1ccc2[nH]ccc(=NCC[C@@H](O)c3ccccc3)c2c1	2325824533	FNTGCGWWALQBMQ-HXUWFJFHSA-N	306.409	3.755	0	50	DHAA	
Cc1cc(C)n(-c2cccc(-c3ccc(F)c4c3CCNC4)c2)n1	2325859435	ZHPHMBDEOIJUHS-UHFFFAOYSA-N	321.399	3.941	0	50	DHAA	
Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)n1	143009	PANSTGUPLLAFNE-SECBINFHSA-N	312.442	3.927	0	50	DHAA	
COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1OC	315350	LKCYUTLSWVUUQZ-UHFFFAOYSA-N	312.321	3.911	0	50	DHAA	biogenic
COc1ccc(C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1	488444	GZYSYDANOYRGMA-UHFFFAOYSA-N	324.332	3.638	0	50	DHAA	biogenic
COc1c(CNc2ccc(Cl)cc2)c(C(F)(F)F)nn1C	1404124	RQEPSPYELRWRSX-UHFFFAOYSA-N	319.714	3.713	0	50	DHAA	
O=c1c2ccccc2ncn1-c1ccc(OC(F)(F)Cl)cc1	1428629	RDROEILGWMGTDD-UHFFFAOYSA-N	322.698	3.554	0	50	DHAA	
O=C(CSc1ccccc1)Nc1nc2c(s1)CCCC2	4496616	YOYXGKRTQKSWOD-UHFFFAOYSA-N	304.440	3.753	0	50	DHAA	
FC(F)(F)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ncnn12	6413867	HMJYRRMVAASYJQ-UHFFFAOYSA-N	322.334	3.611	0	50	DHAA	
Cc1ccc(NC(=S)NCCc2ccc(F)cc2)c(C)c1	8682428	LOLGFBYDXKKPDB-UHFFFAOYSA-N	302.418	3.972	0	50	DHAA	
NC(=O)Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	10336850	METTWMUPBDLBSK-UHFFFAOYSA-N	310.180	3.600	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)N(C)CCc3ccccn3)cc2c1	20599196	UZYXQSPIILAWPK-UHFFFAOYSA-N	319.408	3.561	0	50	DHAA	
O=C(NC1CC1)c1cccc(-c2cccc(-c3cc[nH]n3)c2)c1	20780360	UJUAZNPJUZFCGS-UHFFFAOYSA-N	303.365	3.636	0	50	DHAA	
FC(F)(F)CCCN[C@H]1CCCN(CC2CCCCC2)C1	23358510	RGDMUEHPOQKTJY-HNNXBMFYSA-N	306.416	3.963	0	50	DHAA	
C[C@H]1CCCN([C@@H]2CCC(=O)N(CC3CCCCC3)CC2)C1	39420946	ZSKMVIFDUUCSKA-FUHWJXTLSA-N	306.494	3.680	0	50	DHAA	
COc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1	39772192	GJFMBUUKNHBDOX-UHFFFAOYSA-N	324.424	3.546	0	50	DHAA	
CCS(=O)(=O)c1ccc(-c2cnc3ccccc3c2)s1	65526513	VJQBSISIEIYRNY-UHFFFAOYSA-N	303.408	3.757	0	50	DHAA	
COc1ccc2c(c1)CCN1Cc3[nH]c4ccccc4c3C[C@@H]21	71769143	PPHXAWMEWGQMQD-FQEVSTJZSA-N	304.393	3.832	0	50	DHAA	
COc1cccc([C@H]2CCN(c3ccc4cc[nH]c4n3)C2)c1OC	72463405	VNXYSFZFWIECHV-AWEZNQCLSA-N	323.396	3.574	0	50	DHAA	
CCCc1n[nH]cc1C(=O)N1CCC[C@H](c2ccccc2C)C1	77353394	KLYMUJVCEOCFAW-HNNXBMFYSA-N	311.429	3.690	0	50	DHAA	
Fc1cccc(Cl)c1CNc1ccnc(C(F)(F)F)n1	91725127	OCMSBZSBGORKFL-UHFFFAOYSA-N	305.662	3.900	0	50	DHAA	
C[C@@H]1C[C@H](NC(=O)C[C@@H]2C=CCC2)CCN1Cc1ccccc1	247078917	QHNCYMBLWJRIRF-ZHALLVOQSA-N	312.457	3.512	0	50	DHAA	
C[C@H]1CC2(CCCCCC2)N2C(=O)C(=O)c3cc(F)cc1c32	253495790	QXMNVYBDFWEKIF-NSHDSACASA-N	301.361	3.955	0	50	DHAA	
C[C@H](c1ncc(C(C)(C)C)o1)N1CC[C@H](Oc2ccccn2)C1	268640091	DJHACGIUWWXMFB-KGLIPLIRSA-N	315.417	3.581	0	50	DHAA	
CCCO[C@@H]1CCCN(C(=O)CCc2ccc(C)s2)CC1	290909611	WLUVKKXFDBASBV-OAHLLOKOSA-N	309.475	3.797	0	50	DHAA	
O=C(NC1CCC2(CCCCC2)CC1)[C@@H]1CCc2n[nH]cc2C1	365290363	DCFDIBYHDCGBAJ-CQSZACIVSA-N	315.461	3.524	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc3c(c2)OCC3)cc1)N1CCOCC1	426662553	XEZAGCYWQUXHPI-HNNXBMFYSA-N	309.409	3.682	0	50	DHAA	
Nc1cccnc1-c1ccc(C(=O)NCC2=CCCCC2)cc1	426697251	BJFQUOFUAUCDGZ-UHFFFAOYSA-N	307.397	3.561	0	50	DHAA	
CC(C)(c1ccccc1)c1noc(-c2cccc3nc(O)oc23)n1	445470542	FEJZQUXFPHNKDP-UHFFFAOYSA-N	321.336	3.909	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@@H](c3ccco3)C2)cnc1C(F)F	934607808	XQUPLTAIKXFAMV-LLVKDONJSA-N	321.327	3.942	0	50	DHAA	
Cc1csc(C2(NCc3nc(C(C)C)ns3)CCC2)n1	1334772032	LJYUMLFFESRUED-UHFFFAOYSA-N	308.476	3.595	0	50	DHAA	
C[C@@H]1C[C@@H](NCc2cc3ccc(F)cc3nc2Cl)CCN1C	1615588861	UEQSXUVFHHJANU-ABAIWWIYSA-N	321.827	3.600	0	50	DHAA	
Cc1cccc(N2CCC(Nc3nc(C)ncc3Cl)CC2)c1	1704310775	SDNSGLCHEMVXSE-UHFFFAOYSA-N	316.836	3.828	0	50	DHAA	
Cc1cccc(C2CCN(Cc3ncnn3C(C)C)CC2)c1C	1875281542	GYRWHSLNNYXBEU-UHFFFAOYSA-N	312.461	3.855	0	50	DHAA	
Oc1nncc2cc(-c3cncc(OC4CCCCC4)n3)ccc12	2325800435	GWCOSYBIYQAHKH-UHFFFAOYSA-N	322.368	3.504	0	50	DHAA	
c1ccc(Oc2nc(CSc3n[nH]c(C4CC4)n3)co2)cc1	2325803012	JERXHVFNCFJCHE-UHFFFAOYSA-N	314.370	3.755	0	50	DHAA	
Fc1ccc(F)c([C@H]2CCCN2c2nc(C3CCC3)no2)c1	2325818778	YRDCJQQMLIKUCU-CQSZACIVSA-N	305.328	3.957	0	50	DHAA	
C[C@H]1C[C@@H](NC(=O)N[C@@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@H]2C4)CC[C@H]1C	2325879956	NOXHYQYWVFTGEN-CAZIITTCSA-N	304.478	3.935	0	50	DHAA	
c1coc(-c2ncc(CN3CCCc4ccccc4C3)cn2)c1	2356136497	XFYDXIZPPOEJHL-UHFFFAOYSA-N	305.381	3.685	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)NCCc1ccc(F)cc1	224407	UOFITCKVDNQTRF-UHFFFAOYSA-N	323.820	3.930	0	50	DHAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc3ccccc3c2)C1	238915	XYQBXOHRHLJLIU-HXUWFJFHSA-N	324.468	3.920	0	50	DHAA	
O=C(Nc1ccc2snnc2c1)N1CC[C@H](c2ccccc2)C1	254526	KQVUDAXPLHBDKQ-ZDUSSCGKSA-N	324.409	3.713	0	50	DHAA	
CCc1cccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)c1	476207	WWEUMKOARHSXNY-PKNBQFBNSA-N	311.381	3.918	0	50	DHAA	
C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CCCO1	1055017	QLJCHCVBPNEBCI-XJKSGUPXSA-N	323.392	3.608	0	50	DHAA	
O=C1Cn2c(nc3ccccc32)N1c1cccc(C(F)(F)F)c1	1060635	MYMKOWFJMUHZCS-UHFFFAOYSA-N	317.270	3.733	0	50	DHAA	
c1ccc(Oc2cccc(OCCCCn3cncn3)c2)cc1	2845405	LFAYYRRFPJDMRJ-UHFFFAOYSA-N	309.369	3.930	0	50	DHAA	
C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1)C2	4912116	WJBMRHSXFAMPLP-NHZBNJEXSA-N	323.392	3.969	0	50	DHAA	
Cc1ccc(C(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1	5375250	TZQQIVZBPZUVLT-UHFFFAOYSA-N	304.733	3.991	0	50	DHAA	
Sc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1	6534188	HYALFSIQWMWCKR-UHFFFAOYSA-N	317.801	3.788	0	50	DHAA	
Cc1c(C)n(-c2cccnc2)c2ncnc(NCc3ccco3)c12	6672642	MQFVWVQHWRLIFP-UHFFFAOYSA-N	319.368	3.637	0	50	DHAA	
COc1ccc(NC(=O)Nc2cccc(C)c2C)c(OC)c1	6731008	GACHNXCOEJTPBA-UHFFFAOYSA-N	300.358	3.965	0	50	DHAA	
COc1cccc([C@@H](C)n2c(=S)[nH]c3ccccc3c2=O)c1	7277278	DSAAEEHHINMHJB-LLVKDONJSA-N	312.394	3.677	0	50	DHAA	
Cc1cc(Cl)nc(NCCc2ccc(F)c(Cl)c2)n1	44126656	OZRSRDQIWOPBAG-UHFFFAOYSA-N	300.164	3.886	0	50	DHAA	
O=C(c1cccnc1/C=C/c1ccccc1)N1C[C@H]2CC[C@@H]1C2	65385066	XFPQKEKPJNEFOI-DMFQBTPQSA-N	304.393	3.877	0	50	DHAA	
CC(C)n1ncc2c1NC(=O)C[C@H]2c1cc(Cl)ccc1F	72117215	IVERFAZVCVAZEE-JTQLQIEISA-N	307.756	3.731	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)Nc2ccc(C)c(OC)c2)C1	96140440	JHOPKHRZNMZJDY-HNNXBMFYSA-N	320.433	3.674	0	50	DHAA	
O=C(Nc1ccccc1C1CC1)N1CC[C@@](O)(c2ccccc2)C1	96153254	VCIPFFRVYFDBKH-FQEVSTJZSA-N	322.408	3.689	0	50	DHAA	
C[C@H](C(=O)NCc1nnc(-c2ccccc2)s1)c1ccccc1	129533254	VQEFBUSRPKJKHP-ZDUSSCGKSA-N	323.421	3.625	0	50	DHAA	
O=C(Nc1nc(C2CC2)cs1)N[C@@H]1CCCc2occc21	193524406	HZUJOWQMCIIIAR-LLVKDONJSA-N	303.387	3.813	0	50	DHAA	
Cc1ccc(-c2cc(COc3cc(C)nc4nccn34)on2)cc1	253426795	AYUAKDUYGFDIPB-UHFFFAOYSA-N	320.352	3.580	0	50	DHAA	
O=C(CC[C@@H]1CCNC1)Nc1cccc(Nc2ccccc2)c1	261817973	HPXRZHKQYSBXEV-OAHLLOKOSA-N	309.413	3.758	0	50	DHAA	
CSc1ccc(NC(=O)N[C@@H](C)c2cnn(C)c2)cc1Cl	267016530	BJXUNJVOTGBUPT-VIFPVBQESA-N	324.837	3.678	0	50	DHAA	
CCc1nocc1CN(C)C(=O)c1scnc1C1CCCC1	293859007	ADWGDZWZDIIZSN-UHFFFAOYSA-N	319.430	3.623	0	50	DHAA	
O=C(NCC1(c2ccc(Cl)cc2)CC1)c1cccn1C1CC1	299775806	KCHANQQEPFMBCY-UHFFFAOYSA-N	314.816	3.938	0	50	DHAA	
Cc1cc2cc(NC(=O)NCC3(Cn4cccn4)CC3)ccc2o1	299787287	PTUXFFBSUVATAK-UHFFFAOYSA-N	324.384	3.540	0	50	DHAA	
NC[C@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1	299797658	NQDCTTIQSLUWFF-CQSZACIVSA-N	309.287	3.514	0	50	DHAA	
CCc1onc(C)c1C(=O)N1Cc2ccccc2C2(CCC2)C1	359062796	OCUOUBGWLUMMBL-UHFFFAOYSA-N	310.397	3.623	0	50	DHAA	
CSC1CCN(C(=O)c2ccc(-c3ccco3)nc2C)CC1	601692629	RZGOGQXJMNHJLY-UHFFFAOYSA-N	316.426	3.618	0	50	DHAA	
CC(C)(C(=O)O)[C@@H]1CCCN(C(=O)c2cccc(C3CC3)c2)C1	656239282	WXCQPSNHUIENKJ-MRXNPFEDSA-N	315.413	3.527	0	50	DHAA	
Cc1ccsc1[C@@H](CO)N[C@H](C)c1ccc(C(F)F)nc1	657923110	QQXYUNHCPRKYHL-ZWNOBZJWSA-N	312.385	3.773	0	50	DHAA	
CO[C@H](C)CCNC(=O)N(Cc1ccc(SC)cc1)C1CC1	670453096	DYVRLSHGHHBTDD-CYBMUJFWSA-N	322.474	3.508	0	50	DHAA	
CC(C)(C)n1ncc2c(NCc3cscc3Cl)ncnc21	884599154	TVSNRAJQCVCCMG-UHFFFAOYSA-N	321.837	3.908	0	50	DHAA	
CSc1ccc2nc(NCC3(CO)CCC3)cc(C)c2c1	1506415104	KOEJZGZTUQIQKO-UHFFFAOYSA-N	302.443	3.840	0	50	DHAA	
O[C@@H](c1cccs1)C1CCN(c2ccc(Cl)cn2)CC1	1704302700	CABDHXHMMBBQEP-OAHLLOKOSA-N	308.834	3.747	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(c1ccc(-c3ccccc3)nn1)C2	1704340731	LUNQLUVEGKDFTM-UYAOXDASSA-N	323.440	3.929	0	50	DHAA	
Cc1nc(CN2CCC[C@H]2c2nc3ccccc3s2)cn1C	1857684675	XSMSXPTVNLTHKN-HNNXBMFYSA-N	312.442	3.675	0	50	DHAA	
NCc1ccccc1-c1ccc(C(=O)N2CC[C@H]3CCC[C@@H]32)cc1	1875287272	BVVWWZQSQGLIHL-UZLBHIALSA-N	320.436	3.827	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2sc(C3=CCOCC3)cc2C1	1875319912	XYIBUICKQDPVHH-UHFFFAOYSA-N	321.442	3.845	0	50	DHAA	
Nc1ccc2c(=N[C@@H]3C[C@H]4c5ccccc5CC[C@H]34)[nH]ccc2c1	1875341981	RLOUONYXYORXOQ-SLFFLAALSA-N	315.420	3.769	0	50	DHAA	
C=CC(=O)N(Cc1ccc(C)c(F)c1)[C@@H]1CCOC(C)(C)C1	1875381962	MJRNADPUBJDXKJ-OAHLLOKOSA-N	305.393	3.606	0	50	DHAA	
C[C@]1(C(=O)Nc2cccc(Oc3cccnn3)c2)C[C@]1(F)Cl	2325754379	OODQOSJYWIMXJT-HUUCEWRRSA-N	321.739	3.522	0	50	DHAA	
CC(=O)Oc1ccc2ccccc2c1CNC(=O)c1ccccc1	301182	WHHTYCZVOINVSI-UHFFFAOYSA-N	319.360	3.695	0	50	DHAA	
O=C1C[C@H](c2ccccc2)c2cc(Br)ccc2O1	312907	KFKFQGCDFMGUCH-GFCCVEGCSA-N	303.155	3.890	0	50	DHAA	in-vitro
CCOC(=O)c1nc(-c2ccc(Br)cc2)cs1	343133	XGCLHKIDYQWOAC-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	in-vitro
CCOc1ccc(NC(=O)Nc2cc(C(=O)O)ccc2C)cc1	610588	VRKKHDDUVFCMCT-UHFFFAOYSA-N	314.341	3.736	0	50	DHAA	
O=c1c2c3c(sc2ncn1Cc1ccccc1F)CCCC3	1971294	OSWRZKHMGKPAGZ-UHFFFAOYSA-N	314.385	3.524	0	50	DHAA	
Cc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1C	2242310	CVKGOQOMLHNQRP-UHFFFAOYSA-N	319.518	3.899	0	50	DHAA	
CCCCOc1ccc(S(=O)(=O)N(CCC)CCC)cc1	2984924	ODRTVRYQDUZRJO-UHFFFAOYSA-N	313.463	3.676	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)NC1CCCCC1	6745075	BUBYTDSMOZRBFS-QGZVFWFLSA-N	318.417	3.699	0	50	DHAA	
Fc1ccc(-c2ccc(CNCC3CCNCC3)o2)cc1Cl	16578202	GQUBZWHJPYMCMJ-UHFFFAOYSA-N	322.811	3.828	0	50	DHAA	
COc1ccc2c(c1)C[C@@H](c1nc(-c3cccs3)no1)CO2	32561757	OGOCFQGERVMJFH-LLVKDONJSA-N	314.366	3.525	0	50	DHAA	
Cc1nc2ncccc2cc1C(=O)Nc1ccnn1[C@@H](C)C(C)C	55414601	NEUCPFXYVGPTMI-ZDUSSCGKSA-N	323.400	3.604	0	50	DHAA	
CC[C@@H]1C=CCN1C(=O)Nc1c(-c2ccccc2)c(C)nn1C	96139616	IXEQXUBGKJINOU-OAHLLOKOSA-N	310.401	3.578	0	50	DHAA	
CN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc2ccccc2c1	144152284	YRZZSLYUFWBIIK-RTBURBONSA-N	310.441	3.785	0	50	DHAA	
COc1ccccc1N1CCC(Nc2ncccc2Cl)CC1	176496072	JMBSKISIQSTPEA-UHFFFAOYSA-N	317.820	3.825	0	50	DHAA	
COC(=O)Cc1ccccc1NC(=O)c1cccc(Cl)c1C	192673651	SSBVEZIPXXLPQI-UHFFFAOYSA-N	317.772	3.616	0	50	DHAA	
CCCN(CC1CCCCC1)C(=O)c1cnc2n[nH]c(C)c2c1	193442007	TVOAQNQEBKXQCN-UHFFFAOYSA-N	314.433	3.699	0	50	DHAA	
Cc1ccnc(NC(=O)[C@H]2C[C@H]2c2cccc(C(F)(F)F)c2)n1	194662647	GPTCOUTYAQTZDB-STQMWFEESA-N	321.302	3.546	0	50	DHAA	
O=C(CCc1ccc(-c2ccccc2)cc1)NC[C@@H]1CCCCO1	219900851	VTGRXSPSQMAKIT-FQEVSTJZSA-N	323.436	3.972	0	50	DHAA	
CCc1ccc(C(=O)Nc2ccc(CCN(CC)CC)cc2)o1	241846668	SMRQNYMGYCFYMN-UHFFFAOYSA-N	314.429	3.979	0	50	DHAA	
Cc1nnc(CN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)o1	253426784	XOMCPQRGHCYPOQ-UHFFFAOYSA-N	324.211	3.974	0	50	DHAA	
Cc1nocc1CNCc1cc(Cl)ccc1OC(F)F	293612442	PVMAOTWWXIUSMA-UHFFFAOYSA-N	302.708	3.528	0	50	DHAA	
CC1(C)CCc2nc(NC(=O)c3ocnc3C3CC3)sc2C1	333220509	WMODSROGMZMVCP-UHFFFAOYSA-N	317.414	3.776	0	50	DHAA	
CC(C)[C@]1(C)C[C@@H]1NC(=O)N[C@H]1CCOC2(CCCCC2)C1	333997472	OVRVQCSUPDVHRX-ZOBUZTSGSA-N	308.466	3.602	0	50	DHAA	
C[C@@H](NC(=O)CC1C2CC3CC(C2)CC1C3)c1cscn1	617833817	BTNCQACCQMUZEK-IBEXFIOLSA-N	304.459	3.783	0	50	DHAA	
CCCc1cc(NC(=O)N2Cc3ccccc3[C@H]2CC)n(C)n1	930681417	FSCALRUUUQMTSJ-MRXNPFEDSA-N	312.417	3.871	0	50	DHAA	
COc1ccc(-n2cccn2)c(CN[C@@H](C)C2=CCCCC2)c1	952986857	IVLOLFULSZTPGN-HNNXBMFYSA-N	311.429	3.859	0	50	DHAA	
C[Si](C)(C)CSCn1ccnc1[C@H](O)c1cccs1	1615590388	OBMSPLJMDPRTNT-GFCCVEGCSA-N	312.536	3.594	0	50	DHAA	
Cc1oc(-c2ccccc2)nc1CCNC(=O)OC(C)(C)C	1775984691	ZFWPPTDCXMOWDN-UHFFFAOYSA-N	302.374	3.717	0	50	DHAA	
COc1cccc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)c1	2325742187	BCKJEXUXTSKUNJ-IRXDYDNUSA-N	313.441	3.505	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)c2cc3cscc3s2)[nH]c1C	2325758343	FYTYBFCWLOUXQG-SECBINFHSA-N	305.428	3.794	0	50	DHAA	
Cc1cc2c(c(C(=O)O[C@@H]3CCC[C@@H]3c3cccnc3)c1)OCC2	2325855342	SXRDYSBMLLGMFC-SJLPKXTDSA-N	323.392	3.818	0	50	DHAA	
Cc1cc2c(CNCc3ccc(-c4cc[nH]n4)o3)cccc2[nH]1	2325858747	ZBMLQHLPXVONGW-UHFFFAOYSA-N	306.369	3.749	0	50	DHAA	
COc1cc(OC)c(/C=C2/C(O)=Nc3ccccc32)c(OC)c1	136945	JBJYTZXCZDNOJW-JLHYYAGUSA-N	311.337	3.855	0	50	DHAA	in-vivo
Nc1nc(-c2cccs2)c(NC(=O)c2ccccc2)s1	190787	YHYBLEVOJLQXHP-UHFFFAOYSA-N	301.396	3.706	0	50	DHAA	
COc1cc(C)c(CN2CCC(N3CCCCC3)CC2)cc1C	276839	QAGDSFZSOFYZTB-UHFFFAOYSA-N	316.489	3.762	0	50	DHAA	
CC(=O)Oc1ccc(-c2cccc(C(=O)N3CCCCC3)c2)cc1	459336	HCDFHMIIJVECAW-UHFFFAOYSA-N	323.392	3.905	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccc(F)cc1	461087	RWYUKEGCAVQTBK-UHFFFAOYSA-N	321.779	3.953	0	50	DHAA	
Cc1cccc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)c1	2527992	CWLPJJCRHVODNG-UHFFFAOYSA-N	313.384	3.519	0	50	DHAA	
C[C@@H]1CCc2onc(C(=O)N[C@H]3CCCc4ccccc43)c2C1	2806993	DDRLPDPZRRPECA-WBMJQRKESA-N	310.397	3.607	0	50	DHAA	
Cc1cccc(CSCCNC(=O)CCc2ccccc2)c1	2851823	QWYDHZGFTUQWIJ-UHFFFAOYSA-N	313.466	3.977	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)Cc2ccc3c(c2)CCCC3)cc1	2874804	KJABGAFCPHYWTF-HNNXBMFYSA-N	323.436	3.994	0	50	DHAA	
CC(=O)N(CCN(C(C)=O)c1ccc(C)cc1)c1ccc(C)cc1	2976645	HPOFEAJJENEZCQ-UHFFFAOYSA-N	324.424	3.709	0	50	DHAA	
COc1cc(CN2CCCC[C@@H]2C)cc(Br)c1O	4989161	XRBUOMBEQIQTJW-JTQLQIEISA-N	314.223	3.538	0	50	DHAA	
c1ccc(Nc2nc(Cn3nnc4ccccc43)cs2)cc1	5589825	UDAFTSCCUYFQOS-UHFFFAOYSA-N	307.382	3.680	0	50	DHAA	
O=C(Nc1cccc(OCc2ccccc2)c1)c1ccncc1	8904724	UFLGSZPUOVPXDF-UHFFFAOYSA-N	304.349	3.913	0	50	DHAA	
CCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	9108681	BQGRXGYRGWTCAP-UHFFFAOYSA-N	302.186	3.660	0	50	DHAA	
COc1ccc(O[C@H](C)C(=O)Nc2cccc(SC)c2)cc1	11610838	PKQMPSDELLRPJX-GFCCVEGCSA-N	317.410	3.823	0	50	DHAA	
Cc1[nH]c2ccc(CNCc3nc4ccccc4n3C)cc2c1C	12300364	OKOKLZNGOGOKFT-UHFFFAOYSA-N	318.424	3.961	0	50	DHAA	
CCc1ccccc1NS(=O)(=O)Cc1ccc(Cl)cc1	14291438	KSNIHDHGWVWCIW-UHFFFAOYSA-N	309.818	3.844	0	50	DHAA	
O=C(Cc1ccccc1)Nc1c2c(nc3ccccc13)CCC2	22205399	YSTCNNLQDRWXTF-UHFFFAOYSA-N	302.377	3.905	0	50	DHAA	biogenic
CN(CCc1nc2cc(Cl)ccc2[nH]1)CCC(F)(F)F	67674323	WFVXYTQDEGUYBX-UHFFFAOYSA-N	305.731	3.643	0	50	DHAA	
Cc1nccn1[C@H](C)C(=O)N(Cc1cccc(Cl)c1)C1CC1	67947087	GMTZVFMNIIOCNE-GFCCVEGCSA-N	317.820	3.597	0	50	DHAA	
CC(C)Oc1cccc(F)c1-c1ccc2nc(CO)[nH]c2c1	67955885	WAMIMPYRCZPUCZ-UHFFFAOYSA-N	300.333	3.649	0	50	DHAA	
Fc1ccccc1OC[C@H]1CCCN(Cc2ccncc2)C1	72147810	XSAZSLWNVFQAKC-INIZCTEOSA-N	300.377	3.512	0	50	DHAA	
CN(C(=O)c1cc2c(ccc3ccccc32)o1)[C@H]1CCCC[C@@H]1O	72437671	KFBUKNQVZPRJGU-IRXDYDNUSA-N	323.392	3.962	0	50	DHAA	
Cc1cncnc1C1CCN(Cc2cc3ccccc3n2C)CC1	97772976	FWZJEAQZDXIOJR-UHFFFAOYSA-N	320.440	3.656	0	50	DHAA	
CNc1nnc(SCc2csc(-c3ccoc3)n2)s1	170986030	OHVYIWNNLQPRFH-UHFFFAOYSA-N	310.429	3.589	0	50	DHAA	
O=C(O)CCCCN1CCC(c2nc3ccccc3s2)CC1	181578743	KQKFILCJZSGYTD-UHFFFAOYSA-N	318.442	3.731	0	50	DHAA	
CCn1ccnc1CNC(=O)c1ccc(-c2ccccc2)cc1	219750491	XUFBUYPIMKMUJD-UHFFFAOYSA-N	305.381	3.500	0	50	DHAA	
O=C(c1cnc2ccccc2c1)N1CCC[C@H]1c1nccs1	221200578	HTAZSKQIEPQRFT-HNNXBMFYSA-N	309.394	3.669	0	50	DHAA	
C[C@H](NC(=O)[C@H]1C[C@H]1c1ccncc1)c1ccccc1Cl	248260956	QLVRHFHMCDPTRS-CQDKDKBSSA-N	300.789	3.716	0	50	DHAA	
COc1ccc(NC(=O)C[C@@H](c2ccccc2)n2cccc2)cn1	253414753	YMCAPBGNKYXKQY-KRWDZBQOSA-N	321.380	3.510	0	50	DHAA	
c1sc(C2CC2)nc1CNc1nnc(CC2CCCCC2)o1	329486846	RFKXURZAXMFOLB-UHFFFAOYSA-N	318.446	4.138	0	50	DHAA	
Cc1csc(CCC(=O)N[C@H](C)c2ccc(Cl)cc2)n1	435661678	HETGKWBZSTZKCO-LLVKDONJSA-N	308.834	3.915	0	50	DHAA	
CC(C)[C@@H](C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1	463332251	HEIMWCAAILUVSX-LJQANCHMSA-N	319.408	4.251	0	50	DHAA	
C[C@H](NCc1cc(F)ccc1OC(F)F)c1cccc(O)c1	658327432	OMYIXCHRMWIVDS-JTQLQIEISA-N	311.303	3.984	0	50	DHAA	
c1cc(-c2ccc(CN3CCc4sccc4C3)s2)n[nH]1	829065033	CMYCGOPJVJPDKT-UHFFFAOYSA-N	301.440	3.758	0	50	DHAA	
Cc1cc(NCC(C)(C)N2CCCC2)nc2cc(F)ccc12	952860067	BWCYXUOGTZAOLS-UHFFFAOYSA-N	301.409	3.969	0	50	DHAA	
CC(C)CN1CCCN(Cc2[nH]c3ccccc3c2Cl)CC1	952976079	PZPYEWFLGCCXID-UHFFFAOYSA-N	319.880	3.985	0	50	DHAA	
Oc1ncccc1-n1ccnc1-c1cccc(CC(F)(F)F)c1	1857693195	MJQKGALRFBUBKM-UHFFFAOYSA-N	319.286	3.745	0	50	DHAA	
C[C@@H]1COCCN1c1ccc(NCc2cncc(Cl)c2)cc1	1875268525	JSCUIOFUFBYCGJ-CYBMUJFWSA-N	317.820	3.572	0	50	DHAA	
NC[C@H](C(=O)N1CCC[C@H](C2CCCCC2)C1)c1ccccc1	1875269095	FHFJICNAYGIWPY-OALUTQOASA-N	314.473	3.548	0	50	DHAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccs2)c1	52824	SDFUQJBJIUAMFM-UHFFFAOYSA-N	302.399	3.529	0	50	DHAA	
COc1cccc([C@H]2CC(=O)Nc3cc(C)c(C)cc32)c1OC	80318	OTMHMSOYWFJMBN-CQSZACIVSA-N	311.381	3.795	0	50	DHAA	
C[C@H]1CCCC[C@H]1OC(=O)NC(C(F)(F)F)C(F)(F)F	198279	VRHUGIBBUSYLNG-NKWVEPMBSA-N	307.234	3.785	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1	408059	LVOWLMJWIAAVTI-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
O=C(c1cc(F)c(F)cc1Cl)N1CCc2ccccc2C1	465448	VRJWRJDATCDECI-UHFFFAOYSA-N	307.727	3.817	0	50	DHAA	
Cc1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1	573519	NDYUAGYPHGCPNJ-UHFFFAOYSA-N	314.429	3.632	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(O)cc1	618598	ZWKXYBQENNIOQY-UHFFFAOYSA-N	312.152	3.717	0	50	DHAA	
O=c1c2ccccc2ncn1CCOc1ccc2ccccc2c1	1847997	LPCHLQFOYKUQJP-UHFFFAOYSA-N	316.360	3.629	0	50	DHAA	
COc1ccc(NCCC(=O)c2ccc(F)cc2)c(OC)c1	2520996	WMBRAQHGLPYSMX-UHFFFAOYSA-N	303.333	3.528	0	50	DHAA	
O=C(C(=O)N1CCCC1)c1c(-c2ccccc2)[nH]c2ccccc12	2873162	LSZIUVJVJYFTLB-UHFFFAOYSA-N	318.376	3.640	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)NCCSc1ccccc1	2984810	WIZUPPOIXZWDTC-UHFFFAOYSA-N	321.829	3.627	0	50	DHAA	
COc1cccc(OC)c1OCCOc1cc(C)ccc1C	2985784	PAWIHRBPIOUAFK-UHFFFAOYSA-N	302.370	3.778	0	50	DHAA	
CCC(C)(C)NC[C@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1	5818907	KGOIKOVSEVRHNH-NSHDSACASA-N	324.774	3.753	0	50	DHAA	in-vitro
Cc1ccc(C(=O)N[C@@H](C)c2nc(-c3ccc(C)cc3)no2)cc1	6702188	CIBYRFQLTBABGJ-AWEZNQCLSA-N	321.380	3.844	0	50	DHAA	
O=C(c1cc2cc(Cl)ccc2oc1=O)N1CCCCCCC1	6742374	WEROTWQMMJFNAV-UHFFFAOYSA-N	319.788	3.853	0	50	DHAA	
O=c1ccc(-c2ccccc2)nn1Cc1ccc(F)cc1Cl	6767417	CCZWTYVFCKZDMK-UHFFFAOYSA-N	314.747	3.751	0	50	DHAA	
Cc1ccc(C)c(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1	7639895	FBDKDWAYULAGFN-UHFFFAOYSA-N	308.381	3.683	0	50	DHAA	
Cc1ncsc1C(=O)N1CCC[C@@H](CCc2ccccc2)C1	11879405	UPZAUTROMHGJPU-INIZCTEOSA-N	314.454	3.937	0	50	DHAA	
CCc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1	15582534	HHXUXESSCYQGBM-UHFFFAOYSA-N	322.452	3.643	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)CCCc2cccs2)C1	82108844	RQUPENSZTBYMKH-HNNXBMFYSA-N	309.475	3.736	0	50	DHAA	
COc1cccc(OCCc2cccc(-c3nnc(C)o3)c2)c1	91665196	BHQIZDDKDMJINP-UHFFFAOYSA-N	310.353	3.675	0	50	DHAA	
Cc1cccc(Nc2ccccc2C(=O)OCCN(C)C)c1C	96026991	IZIZMLZRJULVES-UHFFFAOYSA-N	312.413	3.765	0	50	DHAA	
CC(C)n1cncc1CN1CCC(Oc2ccccc2F)CC1	97360208	UVNPUVBBPNIJBW-UHFFFAOYSA-N	317.408	3.647	0	50	DHAA	
COc1cc(Cl)c(C[C@@H]2C(=O)Nc3ccccc32)cc1OC	101016306	FYMMJCIUNXDJPW-LBPRGKRZSA-N	317.772	3.636	0	50	DHAA	
CC1=NN(c2ccc(C(=O)N3CCC[C@@H]3c3ccco3)cc2)CC1	116046101	UIDIXGQWPDDCCL-QGZVFWFLSA-N	323.396	3.843	0	50	DHAA	
COc1ccccc1O[C@H](C)CN[C@H](C)c1ccccc1OC	129576775	XDGKRDYEOOQADE-HUUCEWRRSA-N	315.413	3.822	0	50	DHAA	
CC1(C)C[C@H](NC(=O)c2ccc(Cl)c3cccnc23)CCO1	155560800	SKNNKAHERBJWMR-LLVKDONJSA-N	318.804	3.576	0	50	DHAA	
Cc1cc(C)cc(C[C@@H](C)NC(=O)c2ccc[nH]c2=S)c1	172852514	FDHGQOVRIBKUKN-CYBMUJFWSA-N	300.427	3.722	0	50	DHAA	
O[C@]12CCCC[C@H]1CN(Cc1c(Cl)cncc1Cl)CC2	215149677	MHFBIODOMQKNAQ-NHYWBVRUSA-N	315.244	3.515	0	50	DHAA	
Cc1ncc(CN(C)C(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)s1	229759428	FDOSJOPEMHQBLT-HACGYAERSA-N	321.490	3.808	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nc2ccccc2s1	246873753	UXAOLRAOEJTDIM-YUTCNCBUSA-N	316.426	3.514	0	50	DHAA	
C[C@H](N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)c1cnc2ccsc2c1	247933231	CFGSVLUNCTZOHA-PBXWNFIWSA-N	302.443	3.760	0	50	DHAA	
Cc1csc(C2(NCc3ccc(C(=O)O)cc3)CCCC2)n1	263568300	GYBMYPALTGGUAT-UHFFFAOYSA-N	316.426	3.709	0	50	DHAA	
O=C(Nc1ccccc1N1C[C@H]2CC[C@H]1C2)c1ocnc1C1CC1	289018665	NUALFXKSUAWLQS-JSGCOSHPSA-N	323.396	3.793	0	50	DHAA	
Cc1noc(C)c1[C@H](C)CNC(=O)c1ccn(C(C)C)c1C	343436353	AESHNGABRIAVMF-LLVKDONJSA-N	303.406	3.516	0	50	DHAA	
Cc1csc(Cl)c1NC(=O)N1CCOC[C@@H]1CC(C)C	606444723	YEKMXUKPNPHZMI-NSHDSACASA-N	316.854	3.989	0	50	DHAA	
CN(C(=O)CCc1cnccn1)[C@@H]1CCCC[C@H]1c1ccccc1	667849961	OVIDMJGBVADUAP-RBUKOAKNSA-N	323.440	3.594	0	50	DHAA	
CN(C(=O)CCc1cnccn1)[C@@H]1CCCC[C@@H]1c1ccccc1	667849962	OVIDMJGBVADUAP-RTBURBONSA-N	323.440	3.594	0	50	DHAA	
Cc1ccc2[nH]cc(CCNC(=O)N[C@@H]3CCC(F)(F)C3)c2c1	1357327865	ZFXKUGZDRRZDIF-CYBMUJFWSA-N	321.371	3.506	0	50	DHAA	
Cc1cc(N2CCC[C@]3(CCC[C@H]3O)C2)c2cc(F)ccc2n1	1704308052	DUPYFOPKUTVYMT-RTBURBONSA-N	314.404	3.814	0	50	DHAA	
CCCc1cnc(C)nc1N1CCC[C@]2(CCC[C@H]2OC)C1	1704342885	FYOZCUUAOKPENV-SJLPKXTDSA-N	303.450	3.523	0	50	DHAA	
c1cc(OC[C@@H]2CCCO2)cc(-c2cnc3ccccc3n2)c1	1772806614	CNXFZJUYEWNHSH-INIZCTEOSA-N	306.365	3.855	0	50	DHAA	
c1cc(CN[C@H]2CNc3ccccc3C2)cc(-c2ccncc2)c1	2325858152	AUJFFBYKBVOUGA-HXUWFJFHSA-N	315.420	3.875	0	50	DHAA	
O=Cc1c(-c2ccc(Br)cc2)nc2sccn12	105293	DERSRCNYCMEQSR-UHFFFAOYSA-N	307.172	3.638	0	50	DHAA	
O=C(Nc1nccs1)c1ccc(COc2ccc(F)cc2)o1	135625	IFGAUZLNLUDODR-UHFFFAOYSA-N	318.329	3.707	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](Sc3ccc(F)cc3)C2=O)cc1	183134	SEDFOGDTFCJYFG-HNNXBMFYSA-N	315.369	3.558	0	50	DHAA	
O=S(=O)(NC1c2ccccc2-c2ccccc21)c1ccccc1	317429	QFUYGTZPSGPAFV-UHFFFAOYSA-N	321.401	3.735	0	50	DHAA	
O=C(/C=C/c1ccc(Br)cc1)N1CCCCCC1	460519	LDEKGOSYSIVQEY-JXMROGBWSA-N	308.219	3.865	0	50	DHAA	
COC(=O)c1ccc([C@H]2Nc3ccccc3-c3cc(C)nn32)cc1	817683	CZDYEQSKGLEHAN-SFHVURJKSA-N	319.364	3.618	0	50	DHAA	
CC1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1	2269020	HPDVLPKGPWJOJR-QGZVFWFLSA-N	322.452	3.887	0	50	DHAA	
C[C@@H](CN1CCC(C(=O)N2CCCCC2)CC1)c1ccccc1	4725487	DCEBKNITKLJTDI-KRWDZBQOSA-N	314.473	3.515	0	50	DHAA	
CC(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	8723006	WSXYVWNIJHEZJR-KBPBESRZSA-N	319.401	3.551	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1C	13582361	VDHJYYQDFOCQOR-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1	18219327	DBCNWZGUMHWQMH-UHFFFAOYSA-N	310.357	3.938	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)c(C)o1	31774744	OCHKGAOUWJAUOH-GFCCVEGCSA-N	315.369	3.549	0	50	DHAA	
CCOc1ccccc1NC(=O)N1CCC[C@@H]1c1cc(C)no1	47338795	BNFPFOUMZFUZHU-CQSZACIVSA-N	315.373	3.751	0	50	DHAA	
COc1cccc(-c2csc3c(O)nc(SC)nc23)c1	96511595	OABPRTSGBPTJJH-UHFFFAOYSA-N	304.396	3.794	0	50	DHAA	
C[C@H](Cc1cnccn1)N(C)Cc1cccc(C(F)(F)F)c1	97609957	WYFBYLABXGWHLQ-GFCCVEGCSA-N	309.335	3.558	0	50	DHAA	
CC(C)C[C@@H](CN)NC(=O)c1ccc(-c2ccccc2Cl)o1	155445878	GLNUUAJTYXTMDD-LBPRGKRZSA-N	320.820	3.703	0	50	DHAA	
CSCC[C@H](NCc1ccc(-c2ccccc2)s1)C(=O)O	170612811	NDFVQTBWYRSJNN-AWEZNQCLSA-N	321.467	3.711	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)Nc1ccc(N(C)C)nc1	170637501	ITTJKNRAABBHTI-INIZCTEOSA-N	318.465	3.970	0	50	DHAA	
COC(=O)C1CCC(Nc2cccc(-c3nc(C)co3)c2)CC1	192447478	GQPWNOPOUKKBDJ-UHFFFAOYSA-N	314.385	3.794	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N[C@@H]1C[C@@H](C)c2ccccc21	195547279	PPPXBDDUIYXYMO-PSTGCABASA-N	311.429	3.885	0	50	DHAA	
O=C(c1coc(C2CCCC2)n1)N1CCOC2(CCCCC2)C1	252501470	UFLGCHKHIVFZER-UHFFFAOYSA-N	318.417	3.508	0	50	DHAA	
CC(C)Oc1ccc(CN2[C@H]3CC[C@H]2[C@@H](C(=O)O)C3)cc1Cl	263570623	IKPYDGQFVAELHA-YDHLFZDLSA-N	323.820	3.565	0	50	DHAA	
Cc1ccc(C)c2c(C)c(C(=O)Nc3nncn3C3CC3)oc12	286005296	YOLSTRYQRWOKKP-UHFFFAOYSA-N	310.357	3.537	0	50	DHAA	
Cc1cnc(CNC(=O)C2(c3cccc(Cl)c3)CC(C)C2)o1	295374972	RZMBXZCSRUDKOE-UHFFFAOYSA-N	318.804	3.621	0	50	DHAA	
CCCc1n[nH]cc1C(=O)N1CC[C@H](c2ccccc2Cl)C1	299780501	NUVSCOBDRHGSBC-LBPRGKRZSA-N	317.820	3.645	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCOC2)cc1)N1CCC[C@H]2CCC[C@H]21	355627244	PZIIKSHYBAHCSO-BHIYHBOVSA-N	313.441	3.985	0	50	DHAA	
O=C(N[C@H]1CCCCC12CCCC2)c1ccc2oc(O)nc2c1	366111527	BNJRDCFNDJXNQM-HNNXBMFYSA-N	314.385	3.766	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)CCn2cnc3ccccc32)c(C)c1	499130007	JZJSIVLESHRDAC-MRXNPFEDSA-N	321.424	3.921	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21	823582626	SPOZPYDLYQFWRW-UHFFFAOYSA-N	322.364	3.951	0	50	DHAA	
FC(F)(F)c1ccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)nc1	1569985926	DSZOIEZWGDCKLK-UONOGXRCSA-N	304.271	3.543	0	50	DHAA	
CC(C)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](F)C2)c1	1655912972	QKAWQVGJXOSPPS-LBPRGKRZSA-N	319.829	3.586	0	50	DHAA	
C[C@H](O)c1ccc(-c2noc(C[C@H](C)c3ccncc3)n2)cc1	1775997583	IMTLLFVPOXLZGS-STQMWFEESA-N	309.369	3.531	0	50	DHAA	
O=C1C[C@@H](c2ccc(-c3cccc(F)c3OC(F)F)cc2)CN1	1875246139	IWTMCKRVMGPRJH-GFCCVEGCSA-N	321.298	3.698	0	50	DHAA	
Oc1cccc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)c1	1875247203	FKDCGNMELDNMSR-VQTJNVASSA-N	309.409	3.744	0	50	DHAA	
Cn1ccnc1[C@@H](O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	275525	NBNYVFRYCHQSQM-HNNXBMFYSA-N	316.445	3.802	0	50	DHAA	
O=C(CSCc1c(F)cccc1Cl)N1CCCCC1	366595	GCZJIMSENAKYNR-UHFFFAOYSA-N	301.814	3.725	0	50	DHAA	
OC1(CSc2nc3ccccc3[nH]2)C2CC3CC(C2)CC1C3	436303	BWGCLXIBZNLGKJ-UHFFFAOYSA-N	314.454	3.842	0	50	DHAA	
COc1ccccc1CNC(=S)Nc1ccc(C)cc1C	477302	DRTWLGYIHVYXMQ-UHFFFAOYSA-N	300.427	3.799	0	50	DHAA	
O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1	1648162	QEAYLNJEDDOYNQ-UHFFFAOYSA-N	315.350	3.536	0	50	DHAA	in-vitro
CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OCO2	5833996	YSONYEIWWIFWEV-MRXNPFEDSA-N	307.393	3.948	0	50	DHAA	
CCOCCOc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1	9818783	HIUOGQPMDRRHAR-OAHLLOKOSA-N	313.397	3.593	0	50	DHAA	
CCOCCOc1cccc(NC(=O)Nc2ccccc2)c1	10325232	JJKWZWIRNSHDBM-UHFFFAOYSA-N	300.358	3.746	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](C)CNC[C@H]2CCCO2)c1	16192825	IJNRPSLQUTZEGT-DLBZAZTESA-N	305.462	3.902	0	50	DHAA	
CCN1CCC(NC(=O)c2sc3ccccc3c2Cl)CC1	16602772	WNRHFKABPHEZTP-UHFFFAOYSA-N	322.861	3.769	0	50	DHAA	
CC(C)c1ccccc1NC(=O)[C@@H](C)NC(=O)c1ccccc1	20278936	JODMZBKZNDETFJ-CQSZACIVSA-N	310.397	3.567	0	50	DHAA	
Clc1cc(Cl)cc([C@H](c2ccccc2)N2CCNCC2)c1	23363456	NKUCMZXLDJSIKD-KRWDZBQOSA-N	321.251	3.988	0	50	DHAA	
CC(C)=Cc1c(-c2ccccc2)ncn1[C@H](CO)c1cccnc1	65451772	LDZURUZAYBBRIU-LJQANCHMSA-N	319.408	3.950	0	50	DHAA	
Cc1cc(NCCCn2ccc3ccccc32)n2nc(C)cc2n1	72426110	WLZUZNWSXDBCRM-UHFFFAOYSA-N	319.412	3.803	0	50	DHAA	
CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCN(Cc2ccccc2)CC1	100413671	VYDSERDQKGBGPN-VQTJNVASSA-N	310.485	3.797	0	50	DHAA	
COCCC1(C(=O)N[C@@H]2CCCc3cc(F)ccc32)CCC1	157889391	QPNYZSNGUIXXFI-MRXNPFEDSA-N	305.393	3.526	0	50	DHAA	
CC(=O)Nc1ccc(-c2nc([C@H]3CCCN3)sc2C)cc1	170614800	VVDBSNGDOXFJNZ-CQSZACIVSA-N	301.415	3.501	0	50	DHAA	
CCc1ccc(C(=O)N(CC(F)(F)F)c2ccccn2)c(C)n1	185721916	ZOYSFONYMTZQJM-UHFFFAOYSA-N	323.318	3.557	0	50	DHAA	
Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H]1CCO[C@H]1C(C)C	225475653	OGHJZTRSAOMRET-AEFFLSMTSA-N	316.445	3.595	0	50	DHAA	
CSc1ccc(CNC[C@H](c2ccco2)N2CCCC2)s1	225551869	YDVPEUMSFWCVQG-CQSZACIVSA-N	322.499	3.990	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@@H]4C=C[C@@H]1[C@H]43)C2	230115053	NEXIGXOTTLWWTF-AYRVMFPOSA-N	309.453	3.862	0	50	DHAA	
C[C@@H](Cc1cnccn1)N(C)Cc1cc(C2CCCCC2)no1	244764026	PAAVOHSKKWCJCN-AWEZNQCLSA-N	314.433	3.575	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCC2CCCCC2)CC1	255188128	IRDRDVLZZPOHHG-WKILWMFISA-N	310.482	3.992	0	50	DHAA	
C[C@@H](NC(=O)Nc1cc2c(cn1)CCC2)C1CCC(F)(F)CC1	654103925	KUTXORWCXMPKOR-LLVKDONJSA-N	323.387	3.906	0	50	DHAA	
Cc1nc(CN2CCO[C@H](c3ccc(F)cc3Cl)C2)c(C)o1	660311454	WJNIASXFVCSXKI-INIZCTEOSA-N	324.783	3.657	0	50	DHAA	
COc1ccc(Cn2nc(C3CC3)nc2C[C@@H]2C=CCC2)cc1	670458857	CYTSMRCWNXPFTL-CQSZACIVSA-N	309.413	3.721	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)N[C@@H]2CCC[C@H]2CCC(C)C)CC1	679969963	VRICRVMXRGCHKK-GVDBMIGSSA-N	310.482	3.802	0	50	DHAA	
C[C@H](NC(=O)N[C@H]1COc2ccccc21)C1CCC(F)(F)CC1	847303552	VAMZWZUZTKQEHB-FZMZJTMJSA-N	324.371	3.633	0	50	DHAA	
COC[C@@H](c1ccccn1)N(C)Cc1cc(C)c(F)c(C)c1	952969272	ATFRYFURDDFKMX-KRWDZBQOSA-N	302.393	3.657	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N3C[C@H]4C[C@H](O)C[C@H]4C3)c2)c1	1775976706	CLAZXGWVXJMRFO-PMOLBWCYSA-N	321.420	3.505	0	50	DHAA	
O=C(CCCOc1ccccc1)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857676063	OADRCLKRMRECDC-JZXOWHBKSA-N	301.430	3.788	0	50	DHAA	
O=C(c1ccnc(-c2cnc3cccc(F)c3c2)c1)N1CCCC1	1875240299	PZYNUYIIFGHBIS-UHFFFAOYSA-N	321.355	3.672	0	50	DHAA	
OCc1ccc2oc(SCc3ncoc3C3CCC3)nc2c1	2325783668	RIQOYYISIMLDPF-UHFFFAOYSA-N	316.382	3.868	0	50	DHAA	
Cc1ncn(-c2ccc(NC(=O)c3cncn3C(C)C)cc2)c1C	2325804279	AUJAEJQNCUOHPV-UHFFFAOYSA-N	323.400	3.519	0	50	DHAA	
Cn1c(N2CCC[C@@H](c3ccncc3)CC2)nc2c(F)cccc21	2325855831	QNWWPIIISLBOIR-CQSZACIVSA-N	324.403	3.882	0	50	DHAA	
CCOc1cccc(-c2nc3cc(Cl)ccc3c(=O)o2)c1	110528	VUQYUWNMOGAKOG-UHFFFAOYSA-N	301.729	3.907	0	50	DHAA	
Cn1c(-c2ccccc2)cc2onc(-c3ccccc3)c2c1=O	394853	LCNDUGHNYMJGIW-UHFFFAOYSA-N	302.333	3.861	0	50	DHAA	in-vitro
CCOC(=O)c1ccc(NC(=O)O[C@@H]2CCC[C@H](C)C2)cc1	399736	QDMCVMQSCWMEDQ-SWLSCSKDSA-N	305.374	3.991	0	50	DHAA	
Brc1cccc(-c2cccc(Br)n2)n1	403337	WZVWSOXTTOJQQQ-UHFFFAOYSA-N	313.980	3.669	0	50	DHAA	in-vitro
COC(=O)c1sccc1NC(=O)c1cccc2ccccc12	2737373	LTALJMUQUNCZEC-UHFFFAOYSA-N	311.362	3.940	0	50	DHAA	
O[C@@H](COc1ccc(-c2ccccc2)cc1)CN1CCCCC1	2826999	CIIGDFNHZWGKAH-LJQANCHMSA-N	311.425	3.579	0	50	DHAA	
CSc1ccccc1NC(=O)[C@H]1CC(C)=C(C)C[C@@H]1C(=O)O	6740961	OCBCKOSBGMUYDI-STQMWFEESA-N	319.426	3.794	0	50	DHAA	
O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)NC1CCCCC1	10297238	BSXIEICXSPXZQL-KRWDZBQOSA-N	318.417	3.699	0	50	DHAA	
Cc1cccc(-c2noc(CN(C)C(=O)Nc3ccccc3)n2)c1	12654090	TVURSZIVDGXZBX-UHFFFAOYSA-N	322.368	3.709	0	50	DHAA	
CSc1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1	19842552	MUAMSZXLXZJADT-KRWDZBQOSA-N	316.514	3.882	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)no2)no1	21718744	FRNILWQFPQOOTP-MRXNPFEDSA-N	323.352	3.615	0	50	DHAA	
CCC[C@H]1CCN(c2nccc(-c3c(C)nn(CC)c3C)n2)C1	23581711	JCRZWGUXZAWWAT-HNNXBMFYSA-N	313.449	3.603	0	50	DHAA	
C[C@H](NCc1ccc(-c2ccc(Cl)cc2F)o1)c1nc[nH]n1	55211281	YROJMIXGPQFQLK-VIFPVBQESA-N	320.755	3.708	0	50	DHAA	
O=C1CCC[C@@H]1Cc1nc(C2CC2)nn1-c1ccccc1Cl	65375711	ILUSCQSGWXNNJS-GFCCVEGCSA-N	315.804	3.710	0	50	DHAA	
CC(C)(NC(=O)CCc1cn[nH]c1)c1cccc2ccccc12	67841872	OCEDIJFARPQNTK-UHFFFAOYSA-N	307.397	3.547	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N(C)[C@H](C)c1cccnc1	67946835	ZKWXVPKTIALXSR-CYBMUJFWSA-N	318.804	3.642	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1ccccc1Cl	72117420	QUZRUZTZASOWCX-NSHDSACASA-N	303.793	3.766	0	50	DHAA	
Cc1cc(N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)ncn1	72448387	WYCYVANHNHBOAG-CQSZACIVSA-N	324.211	3.670	0	50	DHAA	
Clc1ccc(C2(c3nc(-c4cccnn4)no3)CCC2)cc1	82107955	VSZIJRDCFZSANF-UHFFFAOYSA-N	312.760	3.650	0	50	DHAA	
Cn1ccnc1[C@@H]1CCCN(Cc2ccccc2C(F)(F)F)C1	82108797	UYNNBVOHUZHBAS-CQSZACIVSA-N	323.362	3.819	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1cccc(F)c1	110451195	YBTBFXCJFDJCCF-JCHJZTRSSA-N	309.384	3.849	0	50	DHAA	
CN(Cc1nnc(-c2cc3c(s2)CCCC3)o1)CC1CCC1	121311653	XJANZFKOWXVVDG-UHFFFAOYSA-N	317.458	3.909	0	50	DHAA	
O=C(c1cc2ccccc2s1)N1CCCC[C@@H]1c1ncon1	124131599	BQSMHTDYWWNERA-GFCCVEGCSA-N	313.382	3.652	0	50	DHAA	
Cc1ccc(NC[C@@H](C)c2ccccc2)cc1NS(C)(=O)=O	194125579	VJAYDULMTGFLPU-CQSZACIVSA-N	318.442	3.582	0	50	DHAA	
C[C@H]1OCC[C@H]1Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C	195551650	TYVRJRDLAVHGDR-IUODEOHRSA-N	318.417	3.574	0	50	DHAA	
Cn1cc(Cl)c(C(=O)NC2(c3ccc(Cl)cc3)CCC2)n1	215514101	CNVFUCXZEPEJDQ-UHFFFAOYSA-N	324.211	3.536	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCCN2)[C@@H]1CCOc2ccccc21	238000534	OAYQDEFRWSOYDQ-MRXNPFEDSA-N	308.381	3.550	0	50	DHAA	
CSCc1noc(CN2CC[C@H](c3ccccc3Cl)C2)n1	244574839	CSDSQJHKIMGGMW-NSHDSACASA-N	323.849	3.576	0	50	DHAA	
O=C(CN1CC[C@@H]2CCCC[C@H]2C1)Nc1cccc(Cl)c1	247767261	LPIQBFXXSMMTNJ-KBPBESRZSA-N	306.837	3.791	0	50	DHAA	
CC[C@H](C)CCC(=O)N1CCCc2c(NC(C)=O)cccc21	285217150	XJGBGTJHHVTGPU-ZDUSSCGKSA-N	302.418	3.751	0	50	DHAA	
O=C(O)c1c(-c2cc(Br)cs2)noc1C(F)F	675058129	WOENQGSKLWRZKV-UHFFFAOYSA-N	324.102	3.801	0	50	DHAA	
CCN(C(=O)c1cn(C(C)C)nc1C)c1cccc(C)c1F	876315307	QCMRFQVGSSQWEY-UHFFFAOYSA-N	303.381	3.887	0	50	DHAA	
CCCn1cc(CNCc2c(CC)ccc3ccccc23)nn1	922715427	KLSHIMKUIXGUJD-UHFFFAOYSA-N	308.429	3.694	0	50	DHAA	
CC1(C)C[C@H](CNCC2(N3CCCCC3)CCCC2)CCO1	952860705	SGJYEYNVDTXLMX-QGZVFWFLSA-N	308.510	3.580	0	50	DHAA	
CC(C)(C)NC(=O)NCC[C@H](c1ccccc1)c1ccco1	952968128	JRYXUHYZYSUPRS-OAHLLOKOSA-N	300.402	3.899	0	50	DHAA	
C[C@H](NC(=O)OC1CCOCC1)c1cc2cc(F)ccc2o1	1616185548	RCWREPNBOKICIY-JTQLQIEISA-N	307.321	3.538	0	50	DHAA	
COc1cccc(CN2CCC[C@@]3(CCC[C@H]3OC)C2)c1F	1704340192	XCSOWUFMKGMPLB-AEFFLSMTSA-N	307.409	3.615	0	50	DHAA	
C[C@H](O)CC(C)(C)CN[C@@H](c1ccccc1)c1cscn1	1775992319	LFZWNTGQVLPBGR-BBRMVZONSA-N	304.459	3.619	0	50	DHAA	
OC1(CCCN[C@@H](Cc2ccncc2)c2ccccc2)CCC1	1875275667	RBQWTTLKZIXDCD-IBGZPJMESA-N	310.441	3.650	0	50	DHAA	
CC(C)(C)c1ccc(C(C)(C)CNc2cncc3ncnn23)cc1	2325854456	FFSOIKKGTWWMOX-UHFFFAOYSA-N	323.444	3.812	0	50	DHAA	
COc1ccccc1/C=C/C(=O)NCc1ccc(Cl)cc1	115170	SQOIRUHNOQUAOT-DHZHZOJOSA-N	301.773	3.678	0	50	DHAA	
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1	130184	GJJMLTLZVBZPMP-UHFFFAOYSA-N	308.381	3.565	0	50	DHAA	
O=C(NCc1ccccc1)Nc1cccc(Br)c1	170885	FCQDKPQLOZVJPD-UHFFFAOYSA-N	305.175	3.771	0	50	DHAA	
O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1	237466	VSDBMXVNZFLXQJ-UHFFFAOYSA-N	320.377	3.734	0	50	DHAA	aggregator
CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC2	313943	NJRPGIPTMJWZQV-UHFFFAOYSA-N	321.442	3.932	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1	445140	ZIKWIPZUXWXAMI-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2)cc1	450590	JRKQUEIHXIVHAU-UHFFFAOYSA-N	314.410	3.521	0	50	DHAA	
CCOC(=O)c1oc2ccc3c(C)cc(=O)oc3c2c1CC	1016561	BAXUGZOKHHOEGF-UHFFFAOYSA-N	300.310	3.587	0	50	DHAA	
COC(=O)[C@H](C(=O)Nc1cccc(Cl)c1C)C1CCCC1	1163663	PQMFCKOEKQGINX-AWEZNQCLSA-N	309.793	3.566	0	50	DHAA	
COc1ccccc1/C=C1\N=C(c2cccc(Cl)c2)OC1=O	2891640	FBZVNWMHCGOOBJ-UVTDQMKNSA-N	313.740	3.693	0	50	DHAA	
CCOc1ccc(CNc2nc3ccccc3n2C)cc1OC	4624608	CSAOBZUZROHRFN-UHFFFAOYSA-N	311.385	3.593	0	50	DHAA	
CCOC(=O)/C=C(\C)Nc1cc(-c2ccc(Cl)cc2)n[nH]1	5686374	CHQLBFLTALUXLD-CSKARUKUSA-N	305.765	3.609	0	50	DHAA	
O=C(CCc1ccc2c(c1)OCO2)N[C@H]1CCCc2ccccc21	24613207	SZKHQPLSDPUPRR-KRWDZBQOSA-N	323.392	3.542	0	50	DHAA	
Cc1nn(CC(=O)Nc2ccccc2)c(C)c1Cc1ccccc1	44803133	VSUHUHRJOVIXJZ-UHFFFAOYSA-N	319.408	3.729	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1CCCC[C@@H]1c1cccc(F)c1	77504369	HDYMJHATDYRZGM-QGZVFWFLSA-N	316.376	3.727	0	50	DHAA	
CCn1cncc1CN1C[C@@](C)(CCC=C(C)C)CCC1=O	91830428	XIEGPMUICLGMPQ-SFHVURJKSA-N	303.450	3.778	0	50	DHAA	
Cc1ccc(C(=O)N2CCC(c3nccn3C(C)C)CC2)s1	91973690	SVJVXXCHKMSPSE-UHFFFAOYSA-N	317.458	3.854	0	50	DHAA	
C[C@@H](C1CCN(c2ncc(Cl)cc2F)CC1)N1CCCC1	95368673	FXDMAPNRHXXTLX-LBPRGKRZSA-N	311.832	3.575	0	50	DHAA	
COc1cc(CN2CC[C@@H]2c2ccc(F)cc2)cc2c1OCO2	97370560	ORDJKGVYWKIQQQ-OAHLLOKOSA-N	315.344	3.510	0	50	DHAA	
COc1ccc2ccccc2c1[C@@H]1NCC[C@]2(O)CCCC[C@H]12	104835929	IPCTZAPSIHIEIV-NSISKUIASA-N	311.425	3.804	0	50	DHAA	
O=C(NCC[C@H]1CCCNC1)c1sc2ccccc2c1Cl	152632016	ORDLIXAKSQEMFD-LLVKDONJSA-N	322.861	3.674	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)c1nc(C(C)C)ncc1Cl	156713345	AVJLQGLFVOBQJV-UHFFFAOYSA-N	320.780	3.680	0	50	DHAA	
Cc1cc(C)c2c(c1)CN(C(=O)Nc1ccc3c(c1)OCO3)CC2	186497221	SDEKECYBTBXNOQ-UHFFFAOYSA-N	324.380	3.622	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N[C@H]3C[C@@H]4OCC[C@H]34)c2)cc1	222270462	AWYZBPUKVWJPOU-QYZOEREBSA-N	307.393	3.569	0	50	DHAA	
C[C@]1(C(=O)O)CCN(Cc2cccc(Oc3ccccc3)c2)C1	223410131	GCWATRMXZXGQIN-IBGZPJMESA-N	311.381	3.776	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@H](O)CC(F)(F)F)cc2)cs1	225546370	FOUXDFXYUUCOFH-LLVKDONJSA-N	317.332	3.811	0	50	DHAA	
COC1(c2noc(-c3ccc([C@H]4CCCOC4)cc3)n2)CCC1	225600486	NRXAACCTISGCTQ-HNNXBMFYSA-N	314.385	3.656	0	50	DHAA	
CN(C(=O)c1ccc(CN)cc1)[C@H]1CCC[C@@H]1Cc1ccccc1	225602386	KDSREIMCEKWOEM-UXHICEINSA-N	322.452	3.629	0	50	DHAA	
COc1cccc(CN2CCC[C@@H]2C[C@@H](O)c2ccco2)c1F	240465974	GBVDIVXMYJJNND-HUUCEWRRSA-N	319.376	3.515	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1cccc(F)c1)N1CCC[C@H]1c1ccncc1	241564254	OSSWBSPCRFQXKI-KSZLIROESA-N	310.372	3.688	0	50	DHAA	
Cc1cccc2[nH]c([C@@H]3CCCN(Cc4nccs4)C3)nc12	244852951	VCOBSLSXWZNVNV-CYBMUJFWSA-N	312.442	3.707	0	50	DHAA	
O=C(Nc1ccccc1Cl)N1CCC[C@H](c2ccncn2)C1	299781954	XUVLGNINZDDHJW-LBPRGKRZSA-N	316.792	3.542	0	50	DHAA	
CCCc1nc(C)c(CN[C@H]2CCN(c3ccccc3)C2)s1	823015150	CHUKPHRTLQLLNE-HNNXBMFYSA-N	315.486	3.773	0	50	DHAA	
C[C@@H]1CN(C(=O)C2(C(F)F)CC2)CCc2ccc(Cl)cc21	844845328	QVUBXKKMJITDNF-SNVBAGLBSA-N	313.775	3.874	0	50	DHAA	
Cc1ccc(C(C)C)c(OCC(=O)N2CCC[C@](C)(F)C2)c1	857516075	DMYCCDXNDMUGTN-SFHVURJKSA-N	307.409	3.848	0	50	DHAA	
CO[C@@H]1C[C@@H](c2nc(C)c(C)[nH]2)N(CCC2=CCCCC2)C1	888102929	VQOCJXMFHDLHLX-SJORKVTESA-N	303.450	3.679	0	50	DHAA	
C=CC(=O)NC[C@@H](OCc1ccccc1)c1ccc(Cl)cc1	1338395949	ZRKJNVBIPYIRQS-QGZVFWFLSA-N	315.800	3.900	0	50	DHAA	
Cc1[nH]nc(-c2nccn2-c2ccc3c(c2)C[C@@H](C)O3)c1Cl	1772817013	DOWUFMFAWLXYFA-SECBINFHSA-N	314.776	3.548	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccccc1-c1ncc[nH]1	1857674008	WZUQUOUIWOAORY-ZNMIVQPWSA-N	309.413	3.633	0	50	DHAA	
C[C@@](Cc1coc2ccccc12)(C(=O)O)n1cc(C2CC2)cn1	1875280741	JBDMOJQOEHNICP-GOSISDBHSA-N	310.353	3.549	0	50	DHAA	
Cc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1	63573	OOQRKDAKKUXDSS-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccco1	297082	SWXGZOIIYNMAOI-SECBINFHSA-N	314.168	3.670	0	50	DHAA	
CC[C@@H](C)c1ccc(OCCn2cnc3ccccc3c2=O)cc1	311515	GLMZOOWPGUIYBB-OAHLLOKOSA-N	322.408	3.989	0	50	DHAA	
CCCOc1cccc(C(=O)Nc2ccc(OC)cc2OC)c1	2937079	WDKQJJIRWCTCIE-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	
O=CNCCCc1nc2ccccc2n1CCC1CCCCC1	4810102	OUPJBAZHQHBSDF-UHFFFAOYSA-N	313.445	3.685	0	50	DHAA	
CCCc1cc(-n2ccnc2)n2ncc(-c3ccccc3)c2n1	5207280	ONPUWRUGUIWNPX-UHFFFAOYSA-N	303.369	3.535	0	50	DHAA	
Fc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1F	12322979	JVNONTJSXUHPAA-UHFFFAOYSA-N	320.349	3.860	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)NCC2	19907238	ADFOYEWFVUCSHF-KRWDZBQOSA-N	303.789	3.592	0	50	DHAA	
CC(C)C(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2F)C1	20856539	DGUIXPIIBQIKDY-ZDUSSCGKSA-N	315.392	3.578	0	50	DHAA	
CSc1ccc(CN(C(=O)[C@@H](C)OC(C)C)C2CC2)cc1	55119649	OKMPSETZYWZJFN-CYBMUJFWSA-N	307.459	3.713	0	50	DHAA	
COc1cc(C)c(-c2nc(Cn3cc(C)cn3)c(C)o2)cc1C	67774712	LYOMSJFPNHFILC-UHFFFAOYSA-N	311.385	3.829	0	50	DHAA	
CCOc1ccc(-c2ccnc(C(C)(C)C)n2)cc1C(=O)O	71712239	MSQDRTSMAGBZKD-UHFFFAOYSA-N	300.358	3.538	0	50	DHAA	
Fc1c(Br)cc2nnn(C3CCCCC3)c2c1F	85477210	HGNWQMYWHZERSB-UHFFFAOYSA-N	316.149	3.977	0	50	DHAA	in-vitro
CC[C@H](C(=O)OCCN(C)C)c1ccc(-c2ccccc2)cc1	96028097	POVOIKOTBBNISZ-IBGZPJMESA-N	311.425	3.952	0	50	DHAA	
CCc1ccc(-c2noc(-c3cccc(NC(C)=O)c3)n2)cc1	113735232	HUVNGHAKCOJWFT-UHFFFAOYSA-N	307.353	3.924	0	50	DHAA	
CC(C)c1ccccc1NC(=O)N(C[C@@H]1CCOC1)C1CC1	122942352	SWWSOKRWYBHVIH-AWEZNQCLSA-N	302.418	3.843	0	50	DHAA	
CC(C)CNC(=O)[C@@H](C)N[C@@H](C)c1cccc(C(F)(F)F)c1	151497845	PSSWKDWNGFYSJB-NWDGAFQWSA-N	316.367	3.517	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)[C@@H]2C[C@@H]2c2cccc3ccccc23)no1	153173034	LDBPIOUJCNUYRR-YMRXKLBXSA-N	321.380	3.512	0	50	DHAA	
COc1cccc(-c2nc3sccn3c2/C=C/c2ccn[nH]2)c1	169621090	OMDGVMCVGLXLFX-AATRIKPKSA-N	322.393	3.965	0	50	DHAA	
C[C@H]1CN(CCOC(c2ccccc2)c2ccccc2)CCC1=O	170601534	IFIYESQQOBLCKQ-KRWDZBQOSA-N	323.436	3.704	0	50	DHAA	
COc1cccc2c1CCN(C(=O)c1cc3ccccc3o1)CC2	170615839	AMHPTJKRVXEFSX-UHFFFAOYSA-N	321.376	3.682	0	50	DHAA	
COC[C@H](NC(=O)Nc1ncccc1C)c1ccc(Cl)cc1	192571220	PFQJMYPWCMTGJR-AWEZNQCLSA-N	319.792	3.553	0	50	DHAA	
Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H]1CCO[C@@H]1C(C)C	225475581	OGHJZTRSAOMRET-SJLPKXTDSA-N	316.445	3.595	0	50	DHAA	
C[C@H](CO)CNCc1ccc(-c2cccc(Cl)c2Cl)o1	225517505	STWKJNAUVUFHHC-JTQLQIEISA-N	314.212	3.971	0	50	DHAA	
Cc1ccc(C)c2c(C)c(C(=O)NC[C@H](N)c3ccccc3)oc12	237664112	MFIYXJGVQGDNPW-INIZCTEOSA-N	322.408	3.788	0	50	DHAA	
CC(C)[C@@H](NCCSC(C)(C)C)c1nnc2ccccn12	252491809	LTRYPENVJNSGGR-CQSZACIVSA-N	306.479	3.548	0	50	DHAA	
CC(C)C[C@H](NC(=O)Nc1ccccc1)c1nnc2ccccn12	263587023	BDZOXMJAOFZJCP-HNNXBMFYSA-N	323.400	3.638	0	50	DHAA	
C[C@@H](c1ccc(-c2nc(N(C)C)ns2)cc1)N1CCCCC1	426372503	SBKPFRVFEPBKRQ-ZDUSSCGKSA-N	316.474	3.818	0	50	DHAA	
CCCc1ncc(CN[C@@H]2CCc3c2ccc(OC)c3F)o1	453399429	XQYLDDARUBLPGP-CQSZACIVSA-N	304.365	3.552	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1C1CCCCC1)c1cncnc1-c1ccccc1	476515431	QWGWNVUNWUAPHV-FUHWJXTLSA-N	321.424	3.842	0	50	DHAA	
C[C@@H](c1ccc(Cl)cc1)[C@H](C)N(C)Cc1nc(C(=O)O)co1	652429507	VNHOZSWKBNZUEA-MNOVXSKESA-N	322.792	3.650	0	50	DHAA	
Clc1ccc2nc(CNc3nc(C4CC4)ns3)[nH]c2c1	678401491	LZPBJTMLZWJXSY-UHFFFAOYSA-N	305.794	3.557	0	50	DHAA	
Cc1nnc([C@H]2CCCN(Cc3cc(Cl)ccc3F)[C@H]2C)o1	886077513	CHTISWOIXTUGPB-HZMBPMFUSA-N	323.799	3.939	0	50	DHAA	
CCOc1ccc(-c2nccn2[C@H]2CCN(CC)C2)cc1Cl	1875248395	OKZOLHVIERURBX-AWEZNQCLSA-N	319.836	3.869	0	50	DHAA	
CC(C)c1coc(NS(=O)(=O)c2ccc(C(F)F)cc2)n1	1875279108	FOQOHWLSSLKQIL-UHFFFAOYSA-N	316.329	3.536	0	50	DHAA	
O=C(N[C@@H]1CC2CCC1CC2)N1CC[C@@H]1c1ccccc1F	2325744760	XQSLCAUUUNXOKD-DNDXXGFKSA-N	302.393	3.861	0	50	DHAA	
Cc1ccc(C(=O)c2c(O)cc(-c3ccc(C)cc3)oc2=O)cc1	34770	NWDZUPUNCJTZMR-UHFFFAOYSA-N	320.344	3.860	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccncc2)no1	472081	OLRKPTWUWFDQHQ-JTQLQIEISA-N	301.733	3.925	0	50	DHAA	
O=C1c2ccccc2-c2ccc(N3CCOCC3)c3cccc1c23	3880354	UPHRHDIPADDOBZ-UHFFFAOYSA-N	315.372	3.888	0	50	DHAA	
CC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]21C	4343225	BVFFIQUSWRYADH-MSOLQXFVSA-N	314.385	3.569	0	50	DHAA	
O=C(Nc1cccc2c1CCCC2)C(=O)c1c[nH]c2ccccc12	4512220	ZVNSINFYLQCJHX-UHFFFAOYSA-N	318.376	3.868	0	50	DHAA	
Cc1ccc(C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)cc1	4820702	XEMZHVYIBTWSGF-UHFFFAOYSA-N	308.333	3.937	0	50	DHAA	
Cc1ccc(C)c(N2CCN([C@H]3CCc4ccccc4C3)CC2)c1	4981232	SOSROSOPGZRZNB-NRFANRHFSA-N	320.480	3.983	0	50	DHAA	
CC(C)c1ccc([C@@H](CC(=O)O)N2Cc3ccccc3C2=O)cc1	5522963	PGJQECXMMIIEJK-GOSISDBHSA-N	323.392	3.982	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc2nc(Cc3ccccc3)oc2c1	8611321	OIBNBEARUJRZED-CYBMUJFWSA-N	308.381	3.947	0	50	DHAA	
CC(C)N(Cc1ccccc1Cl)C(=O)Cc1cccnc1	55061117	CRSILHYXPZTGCE-UHFFFAOYSA-N	302.805	3.715	0	50	DHAA	
Cc1nn(C)c(C)c1CN(Cc1cc2ccccc2n1C)C1CC1	65409442	ZSTJFZGXOUESRY-UHFFFAOYSA-N	322.456	3.693	0	50	DHAA	
Clc1ccc([C@H]2CN(Cc3cccc(Cl)n3)CCO2)cc1	71385627	DGTZJUNCXPRDKP-OAHLLOKOSA-N	323.223	3.962	0	50	DHAA	
CC(=O)c1cccc(-n2ccnc2-c2cccc(CN(C)C)c2)c1	72166375	CDYXGLRWMUJDGT-UHFFFAOYSA-N	319.408	3.804	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCCn2ccnc2C)C1	91713857	INXDCVPYFBJCGX-IBGZPJMESA-N	317.477	3.957	0	50	DHAA	
CC(C)Oc1cccc(-c2cc(C(=O)N3CCCC3)ccn2)c1	96148466	OELPTENTDHWIKR-UHFFFAOYSA-N	310.397	3.772	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@H]1CC[C@H](C)c2ccccc21	132339414	FCDAUMJTHQJOQR-PRXAMGSTSA-N	311.429	3.885	0	50	DHAA	
C[C@H](NC1CCC2(CC1)C(=O)Nc1ccccc12)c1cccnc1	158557091	ONNZPZYNTRJBPK-GPWPYBQESA-N	321.424	3.565	0	50	DHAA	
Cc1cc(CN(C)C(=O)Cc2ccc(-c3ccccc3)cc2)on1	216177303	NCUQKOZFPDLZKK-UHFFFAOYSA-N	320.392	3.851	0	50	DHAA	
COc1cccc2c(NC(=O)c3csnc3C)c(C)cnc12	253416445	CMMMHGVKOCEXCJ-UHFFFAOYSA-N	313.382	3.569	0	50	DHAA	
CCCN(CC1CC1)C(=O)c1cccc(-c2c(C)n[nH]c2C)c1	299768654	LTUUNRLLYGOVKF-UHFFFAOYSA-N	311.429	3.956	0	50	DHAA	
CCOCC1(CNC(=O)Nc2ccc(Cl)cc2F)CCC1	299769801	VEUOZLGGNVVOAM-UHFFFAOYSA-N	314.788	3.807	0	50	DHAA	
Cc1ccsc1-c1cccc(C(=O)N2CCC[C@H](N)CC2)c1	299785505	SQTUJEUAPKTJDY-INIZCTEOSA-N	314.454	3.677	0	50	DHAA	
C[C@@H](c1ccc(-c2cc(CO)ncc2F)cc1)N1CCCC1	426382905	KGBIQVRWUHBRQW-ZDUSSCGKSA-N	300.377	3.537	0	50	DHAA	
O=C(OCCF)c1sc(-c2ccccc2)nc1C(F)F	761627230	RXDNXYMZLKVPSM-UHFFFAOYSA-N	301.289	3.874	0	50	DHAA	
C[C@H](NC(=O)N[C@H](C)C1CCC(F)(F)CC1)c1nccs1	888094010	VAHXRYWRERPZEE-ZJUUUORDSA-N	317.405	3.717	0	50	DHAA	
O=C(O)CC(=O)N[C@H](c1ccccc1)c1ccc2ccccc2c1	1875261789	NVXQNNYACIAEIC-HXUWFJFHSA-N	319.360	3.520	0	50	DHAA	
Cc1c(C(=O)N2CC[C@H](C3CCCC3)C2)[nH]c2c1CCCC2	1875342856	KJTFOVCCNTZBDL-HNNXBMFYSA-N	300.446	3.854	0	50	DHAA	
CCCc1cc(=O)oc2cc(O[C@H](C)C(C)=O)c(Cl)cc12	315380	JGQUCUXRVIQYLC-SNVBAGLBSA-N	308.761	3.755	0	50	DHAA	
CCOC(=O)c1c(N)sc2c1CC[C@]1(CCOC(C)(C)C1)C2	432796	LWJZAUKJQLOZHD-KRWDZBQOSA-N	323.458	3.571	0	50	DHAA	
COCCNc1cc(C(C)C)nc2c(-c3ccccc3)c(C)nn12	2351208	YTRSGPLWBQYSEA-UHFFFAOYSA-N	324.428	3.886	0	50	DHAA	
COc1cc(NC(=O)Cc2ccc(Cl)cc2)cc(OC)c1	2871703	CQCROMVUURLUBV-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
CC[C@@]1(C)OC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]21C	4343228	BVFFIQUSWRYADH-QZTJIDSGSA-N	314.385	3.569	0	50	DHAA	
CC[C@@H](C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1	4520014	UXUJVCMHDWDUDJ-LLVKDONJSA-N	302.399	3.985	0	50	DHAA	
COc1ccc([C@H]2C(C(=O)O)=C(C)O[C@@H]2c2ccccc2)cc1	4839599	OMHMWPXVJHSGLF-ZWKOTPCHSA-N	310.349	3.909	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccccc3F)no2)cc1	6872806	FBGOTMCIECVGHP-UHFFFAOYSA-N	312.300	3.742	0	50	DHAA	
O=C1CC[C@@H]2CN(C3CCCC3)CC[C@@H]2N1CC1CCCCC1	12455812	LAQFGGAFKASJIS-MJGOQNOKSA-N	318.505	3.822	0	50	DHAA	
CCOC(=O)c1csc(-c2ccc(Br)cc2)n1	16678741	SJTSPSRXMTVFAU-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	in-vitro
CCc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1	19842322	CTMNGFVWRATXFJ-UHFFFAOYSA-N	312.432	3.706	0	50	DHAA	
c1cncc(CN2CCC([C@@H]3CCN(C4CCCC4)C3)CC2)c1	20599854	OYNUKNCYOADSJC-LJQANCHMSA-N	313.489	3.558	0	50	DHAA	
Oc1cccc(-c2cn(CCCn3ccc4ccccc43)nn2)c1	67854898	QMAQORRXOKHCEA-UHFFFAOYSA-N	318.380	3.696	0	50	DHAA	
O=C(c1ccccc1-c1ccccc1)N1CCCn2cncc2C1	72149936	IJAYPOPYCKAVSO-UHFFFAOYSA-N	317.392	3.596	0	50	DHAA	
O=C(c1ccc2occc2c1)N1CCCN(c2ccccc2)CC1	91997483	RCNUNNWYOWTPCD-UHFFFAOYSA-N	320.392	3.785	0	50	DHAA	
CC(C)c1cc(CN2C[C@@](C)(c3ccccc3)CCC2=O)no1	92097354	VPJMTDZMYAPNOS-IBGZPJMESA-N	312.413	3.878	0	50	DHAA	
CCc1cc(=O)c2cc(NC(=O)C3=CCCCCC3)ccc2[nH]1	132030694	IIYIPIXTTNNUMN-UHFFFAOYSA-N	310.397	3.920	0	50	DHAA	
COCc1ccc([C@@H]2CCCN2c2ncnc3sccc23)o1	161800741	PBYGTQZTEJFSMQ-ZDUSSCGKSA-N	315.398	3.772	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)NCCCc1ccncc1	219927901	ADANPMNXTIZHDW-UHFFFAOYSA-N	320.845	3.576	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1	239038724	DTMAZMKJRNMIRQ-ULQWZQFMSA-N	301.430	3.703	0	50	DHAA	
CCC(CC)N(C(=O)c1cnccn1)[C@@H]1CCCc2cccnc21	240668589	HNQDQMMNKRZKMY-QGZVFWFLSA-N	324.428	3.580	0	50	DHAA	
Fc1cc(S)c(F)c(Br)c1Br	263623919	LVEKBEIRCVZIPR-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CC(C)n1cccc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@]1(C)O	285559147	PENMYLWTMWRYKA-MDZRGWNJSA-N	318.461	3.615	0	50	DHAA	
Cc1ccc(Cc2ccccn2)cc1NC(=O)NCc1ccco1	337989542	FQLFQYVQLKTAEH-UHFFFAOYSA-N	321.380	3.896	0	50	DHAA	
COc1ccc([C@@H](C)NCc2cccnc2C)c(C)c1OC	342309222	TVFYFHPUUNSGFN-CQSZACIVSA-N	300.402	3.566	0	50	DHAA	
c1ccc(CNC2CCN(c3nc4ccccc4o3)CC2)cc1	408523717	UXLUCVGEZVGSAW-UHFFFAOYSA-N	307.397	3.586	0	50	DHAA	
O=C(NC1CCC(c2ccccc2)CC1)c1cnc(C2CC2)nc1	648134799	HHPSRXANGNMNRQ-UHFFFAOYSA-N	321.424	3.810	0	50	DHAA	
C[C@@]1(CCc2ccccc2)CCN([C@@H](C(=O)O)c2cccnc2)C1	652431900	VMFZOHMFFXTWSA-UYAOXDASSA-N	324.424	3.552	0	50	DHAA	
CC[C@H]1CO[C@@H](C)CN1Cc1coc(-c2ccc(Cl)cc2)n1	679339618	ATMVMBLCNKVTEL-LRDDRELGSA-N	320.820	3.994	0	50	DHAA	
CCn1nc(C)c([C@@H](C)NC(=O)CCCc2cccs2)c1C	823593390	MBVGLESMXNCJCL-GFCCVEGCSA-N	319.474	3.781	0	50	DHAA	
O=C(NC1CC1)c1ccc(-c2cnc3cccc(F)c3c2)cc1	1241597204	ONNKISAWBLPGLA-UHFFFAOYSA-N	306.340	3.933	0	50	DHAA	
Fc1ccc(CNC2CCN(Cc3ccco3)CC2)cc1Cl	1506405481	BUZWRKWOMQCRLB-UHFFFAOYSA-N	322.811	3.826	0	50	DHAA	
Cc1cc(N2CC[C@H](N3CCCCC3)C2)nc2cc(F)ccc12	1506421192	ZQYPFPSACMJBIE-INIZCTEOSA-N	313.420	3.747	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1O[C@@H](C)C(=O)OCc1cnco1	2325854488	GOQWMFRPTRUSTB-ZDUSSCGKSA-N	317.385	3.791	0	50	DHAA	
COc1cccc(NC(=S)NCc2ccc(Cl)cc2)c1	302421	VHHCZUPYUXMHPV-UHFFFAOYSA-N	306.818	3.835	0	50	DHAA	
Cc1ccc(C(=O)O)cc1NC(=O)Cc1ccc(Cl)cc1	469767	GJXMPASCTGPECF-UHFFFAOYSA-N	303.745	3.528	0	50	DHAA	
Clc1ccc(OCCOCCN2CCCC2)c2ccccc12	4472839	AQFUMQRRJIYPBX-UHFFFAOYSA-N	319.832	3.984	0	50	DHAA	
Cc1cc(C)c2c(N)c([S@](=O)c3ccccc3)sc2n1	5126361	DTXCSSXQVACJOR-FQEVSTJZSA-N	302.424	3.662	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)c2ccc(Br)cc2)no1	12381612	CVEFQPPALMCBJG-UHFFFAOYSA-N	323.190	3.987	0	50	DHAA	
CCC(=O)Nc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1	16606644	HYDPYJUMBCEYCM-UHFFFAOYSA-N	323.352	3.761	0	50	DHAA	
C[C@@]1(C(c2ccccc2)c2ccccc2)NCCc2[nH]cnc21	67842452	NEKRMRIRZFNVPJ-FQEVSTJZSA-N	303.409	3.603	0	50	DHAA	
Cc1nc(C(=O)N[C@H](C)c2ccccc2C(F)(F)F)cs1	69358957	ZCKYBEGAZGOVOI-MRVPVSSYSA-N	314.332	3.961	0	50	DHAA	
Cn1nc(-c2nccn2Cc2cccnc2)c2c(Cl)cccc21	71768087	WGWHWRZMAAJWJE-UHFFFAOYSA-N	323.787	3.534	0	50	DHAA	
CN(C(=O)c1cc2c(ccc3ccccc32)o1)[C@H]1CCCC[C@H]1O	72437673	KFBUKNQVZPRJGU-DLBZAZTESA-N	323.392	3.962	0	50	DHAA	
CSc1cccc(CN(C)[C@@H]2CCOC3(CCOCC3)C2)c1	77455409	SIIBWWQREQBXIJ-MRXNPFEDSA-N	321.486	3.569	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(c2cc(C(F)(F)F)ccn2)C1	91906355	XYTFXPOAEJDNEQ-GFCCVEGCSA-N	324.350	3.701	0	50	DHAA	
CC(=O)c1cc(C(=O)NCCc2cccc(Cl)c2)cs1	97785641	WOJPHBLAYPJYQG-UHFFFAOYSA-N	307.802	3.577	0	50	DHAA	
COC1CCC2(CC1)Cc1ccc(Br)cc1C2=O	112972117	ORMNRFOQVUFLJE-UHFFFAOYSA-N	309.203	3.763	0	50	DHAA	
Cc1cc2cn[nH]c2cc1NC(=O)c1ccnc(C2CCCC2)n1	134143640	ZVPPJSKDMMALFW-UHFFFAOYSA-N	321.384	3.571	0	50	DHAA	
CC(C)C[C@H](NC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)O	139391032	JDNKQMWGCKCHBF-XGUBFFRZSA-N	313.438	3.673	0	50	DHAA	
Cc1nc2ccccc2cc1C(=O)N[C@@H]1CCOC2(CCCC2)C1	159727470	BCCDSXSPHYCRAG-MRXNPFEDSA-N	324.424	3.765	0	50	DHAA	
Cc1n[nH]c(C)c1CC(=O)Nc1ccccc1OC1CCCC1	170879278	ZBULIJSGLHTFDP-UHFFFAOYSA-N	313.401	3.529	0	50	DHAA	
CCCC(=O)Nc1ccc(OCc2cccnc2)c(C(C)=O)c1	193568827	MGJIDXJFQGUCKY-UHFFFAOYSA-N	312.369	3.602	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)Nc3cccc(CC(=O)O)c3)cc2c1C	237728318	RMIXFZUXAGVHLR-UHFFFAOYSA-N	322.364	3.664	0	50	DHAA	
Cc1nc(CO[C@H]2CCN([C@@H](C)c3ccccc3F)C2)cs1	241132956	JNOQCLPXZHBYEZ-WFASDCNBSA-N	320.433	3.943	0	50	DHAA	
CC(C)c1nnsc1CN1CCCC[C@H]1c1ccccn1	252483677	FGVGOJRDALRHIN-AWEZNQCLSA-N	302.447	3.784	0	50	DHAA	
COCCCCN1CCC[C@@H]1c1nc2cc(Cl)ccc2[nH]1	253430634	ROSVMFRKEXQQJA-OAHLLOKOSA-N	307.825	3.780	0	50	DHAA	
COCCC(=O)N(Cc1cccnc1)c1cc(C)ccc1Cl	253431878	VCLCYDXAFZBCJJ-UHFFFAOYSA-N	318.804	3.613	0	50	DHAA	
COC(=O)c1ccn2cc(-c3ccccc3C(F)(F)F)nc2c1	260377395	NPKJTOOADZKBKA-UHFFFAOYSA-N	320.270	3.807	0	50	DHAA	
CC(C)[C@@H](NC(=O)CCN1CCCCCCC1)c1ccccn1	299788468	SPXGUWLYBQBVAB-LJQANCHMSA-N	317.477	3.551	0	50	DHAA	
COc1ccc(-c2ccc(CN(C)C)cn2)c2ccc(C)nc12	1506429816	ZYAMKIUWZIRCLQ-UHFFFAOYSA-N	307.397	3.675	0	50	DHAA	
CSc1ncccc1NC(=O)CCC(=O)c1ccc(F)cc1	1875249391	PGFHGHDMVWMLQY-UHFFFAOYSA-N	318.373	3.544	0	50	DHAA	
Cc1nn(C(F)F)cc1NC(=O)Nc1ccc(F)cc1F	1875313804	VQXARSOLOZJZKR-UHFFFAOYSA-N	302.231	3.509	0	50	DHAA	
C[C@H]1CCCN1Cc1cccc(-c2cccc(-n3ccnn3)c2)c1	2325859344	WHBHULUTLFYUBY-INIZCTEOSA-N	318.424	3.919	0	50	DHAA	
COc1ccc(CN(CC[C@H]2CCOC(C)(C)C2)C(C)=O)cc1	102354	OEFONZDTNCUOMA-INIZCTEOSA-N	319.445	3.639	0	50	DHAA	biogenic
CCOC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1	146052	HNFCURPVNKMURD-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
O=C(Nc1cnc2ccccc2c1)c1ccc(Br)o1	175598	JZUWUODNAQBGRR-UHFFFAOYSA-N	317.142	3.843	0	50	DHAA	
CCC(=O)N1N=C(c2ccc(C)o2)C[C@H]1c1ccc(OC)cc1	613555	OCOBVEAQRJVGJS-INIZCTEOSA-N	312.369	3.684	0	50	DHAA	
COc1cccc(COc2ccc3c(C)cc(=O)oc3c2C)c1	617487	KCLWYFKBEZHTCD-UHFFFAOYSA-N	310.349	3.997	0	50	DHAA	biogenic
Cc1ccc(CSCC(=O)Nc2ccc3c(c2)OCO3)cc1	618707	KSUWQNXPIUKXND-UHFFFAOYSA-N	315.394	3.596	0	50	DHAA	
CCn1c(S)nnc1CCCOc1ccc(Cl)cc1C	2536722	YTXXOMBBXTUUMS-UHFFFAOYSA-N	311.838	3.560	0	50	DHAA	
Clc1cc2c(cc1CSc1nc3ncccc3[nH]1)OCO2	4019149	NQTITVQEFOQBCL-UHFFFAOYSA-N	319.773	3.632	0	50	DHAA	
CCC(=O)O[C@]1(Cc2ccc(CC)cc2)C[C@H](C)N(C)C[C@@H]1C	4474250	KOYICGYXDCTHSW-FTRWYGJKSA-N	317.473	3.844	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1	4814552	BVYIYKDLONZVKF-UHFFFAOYSA-N	304.296	3.566	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccccc1C(F)(F)F	5555235	BKVRCEBUEDTNNP-UHFFFAOYSA-N	309.243	3.686	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)N[C@@H](C)[C@@H]1CCCO1	6731324	KNQKZKNFAMFPCX-BBRMVZONSA-N	313.397	3.536	0	50	DHAA	
CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)Nc1cccnc1	13326972	RWAUNAXFRXDGET-CQSZACIVSA-N	304.777	3.840	0	50	DHAA	
CCCc1ccc([C@H](C)NC(=O)c2c(CC)noc2C)cc1	13329079	AOECSZXWXJRXGC-LBPRGKRZSA-N	300.402	3.989	0	50	DHAA	
CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1cc(C(C)(C)C)on1	16606089	SXMNMNMRKATGCN-CYBMUJFWSA-N	320.364	3.907	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)NC(=O)Nc2cccc3ccccc23)n1	20606788	UUUOTFOWEVUEIG-CQSZACIVSA-N	322.412	3.863	0	50	DHAA	
CC(C)CNC(=O)c1ccc([C@@H]2CCCN2CC(C)C)s1	23506949	NLUGFMMFXXKKMG-AWEZNQCLSA-N	308.491	3.927	0	50	DHAA	
CC(C)=Cc1c(-c2ccccc2)ncn1[C@@H](CO)c1cccnc1	65451769	LDZURUZAYBBRIU-IBGZPJMESA-N	319.408	3.950	0	50	DHAA	
CC[C@@H](C)n1nccc1NC(=O)c1ccc(-c2ncc[nH]2)s1	67855722	CIGBQHOBIAXSER-SNVBAGLBSA-N	315.402	3.558	0	50	DHAA	
CCCn1nccc1C(=O)N1CCCC[C@H]1c1cccc(F)c1	77536380	UJSXWMYFFQHXLU-INIZCTEOSA-N	315.392	3.800	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cc(C)nn2C)C1	91462246	ALKTWEUSUWXWPJ-GOSISDBHSA-N	303.450	3.604	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)c2[nH]c3ccc(C)cc3c2C)C1	97743369	OFVDTYMSLVLDFH-CQSZACIVSA-N	316.470	4.000	0	50	DHAA	
CCc1nnc(CN(CC)Cc2ccc([C@@H]3CCCO3)s2)o1	215799132	PPQWSOHPQRDVOB-ZDUSSCGKSA-N	321.446	3.567	0	50	DHAA	
CC(C)n1ccc2c(OCC(=O)Nc3cccnc3)cccc21	252499858	SGTAXKWDZIVDBP-UHFFFAOYSA-N	309.369	3.635	0	50	DHAA	
C[C@]12CC[C@@H]3[C@@H]4CCC5(CC4=CC[C@@H]3[C@H]1CC[C@H]2O)OCCO5	257356506	IPFYIIYSTJLPIK-RRQVMCLOSA-N	318.457	3.663	0	50	DHAA	
CCOC(=O)C[C@@H](N[C@@H](C)c1ccccn1)c1ccccc1C	408522926	FAOZQZOPKKORTP-MAUKXSAKSA-N	312.413	3.735	0	50	DHAA	
Cn1nc(-c2cccc3c2Oc2ccccc2S3)ccc1=O	426392647	BWKAOLDFDWBMLF-UHFFFAOYSA-N	308.362	3.704	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)c2ccc(F)c3ccncc23)C1	597689896	IYDMEFDLLJVBFT-GFCCVEGCSA-N	318.417	3.589	0	50	DHAA	
CCc1ccc(O)c(-c2nc([C@H]3CCOC(C)(C)C3)no2)c1	651442412	WGGOINRVYYBMSE-LBPRGKRZSA-N	302.374	3.677	0	50	DHAA	
CC(C)(C)n1nc(-c2ccco2)nc1-c1cc2c(nc1O)CCC2	828400463	UXVIKTUUKFHBKH-UHFFFAOYSA-N	324.384	3.549	0	50	DHAA	
Cc1nc(NC(=O)c2nsc3ccccc23)nc2c1CCCC2	901753126	LMJZYEWAGUKHDH-UHFFFAOYSA-N	324.409	3.526	0	50	DHAA	
CCc1onc(C)c1NC(=O)c1c(-c2cccs2)noc1C	1338783051	SGWFESDQFGDANC-UHFFFAOYSA-N	317.370	3.823	0	50	DHAA	
CC[C@H]1C[C@H](n2ccnc2-c2coc(-c3ccccc3)n2)CCN1	1857706221	LDJDPHZGQPOLLQ-JKSUJKDBSA-N	322.412	3.908	0	50	DHAA	
C[C@H](Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1ncnn1C	1875285385	LWAQQQQPTFNHGH-NSHDSACASA-N	309.373	3.521	0	50	DHAA	
CN(Cc1ccc2ccccc2c1)C1=NC[C@@H](c2ccccc2)N1	2325864021	DPBMEMVMHNTLFS-FQEVSTJZSA-N	315.420	3.972	0	50	DHAA	
CCOC(=O)c1cccn1-c1ncc(C(F)(F)F)cc1Cl	1397394	SOVSOKVXELFLFV-UHFFFAOYSA-N	318.682	3.721	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1F	4906805	GLVVXXSBSCDEBD-GFCCVEGCSA-N	303.333	3.630	0	50	DHAA	
C[C@H]1CCc2c(sc3ncn4nc(-c5ccccn5)nc4c23)C1	5349200	PAMGLIWMPIDRAN-JTQLQIEISA-N	321.409	3.526	0	50	DHAA	
COc1ccc(CC[C@H]2CCCN(Cc3cccnc3)C2)cc1	12439115	CSGAXWOOCSGOBO-GOSISDBHSA-N	310.441	3.935	0	50	DHAA	
O=c1cc(-c2ccccc2)[nH]c2c(Br)cccc12	19721465	PWMOSSSZBKQCEA-UHFFFAOYSA-N	300.155	3.958	0	50	DHAA	
O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	22238484	AYWXEYLKLHHKTH-FLIBITNWSA-N	308.312	3.776	0	50	DHAA	
COc1cccc(OC)c1OCCOc1cccc(C)c1C	22238498	LBHBNEDHWPMRMJ-UHFFFAOYSA-N	302.370	3.778	0	50	DHAA	
COCC1(C(=O)N(Cc2cccc(Cl)c2)CC(C)C)CC1	55212126	GQQITUJQMRSHSD-UHFFFAOYSA-N	309.837	3.751	0	50	DHAA	
CN1CCC[C@H](CN(C)C(=O)c2ccccc2-c2ccccc2)C1	67771191	MQDMFVFAOQUSSZ-KRWDZBQOSA-N	322.452	3.767	0	50	DHAA	
CC[C@H](NC(=O)Cc1c(C)noc1C)c1ccc(C)cc1C	67921262	JLTLXDFBJHTRRM-KRWDZBQOSA-N	300.402	3.718	0	50	DHAA	
O=C(CCc1cccnc1)N1CCCC[C@@H]1c1ccc(F)cc1	77321141	DIAVGFZKBOOMKT-GOSISDBHSA-N	312.388	3.907	0	50	DHAA	
CCc1n[nH]cc1C(=O)N1CCCC[C@@H]1CCc1ccccc1	77408415	UNEFIFREBQEIPV-MRXNPFEDSA-N	311.429	3.600	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@H](C#N)C[C@@H]1Cc1ccccc1	114170373	GLLPIUZWFYKEPY-HOTGVXAUSA-N	300.402	3.768	0	50	DHAA	
Fc1ccc2nc(C3CCN(Cc4nccs4)CC3)[nH]c2c1	215897384	ZSFVEJKKHJSDTN-UHFFFAOYSA-N	316.405	3.538	0	50	DHAA	
C[C@H](OC(=O)[C@@H]1C[C@H]1c1ccccc1Cl)C1CCOCC1	246424256	VUYDDPCJCOROBQ-TUKIKUTGSA-N	308.805	3.802	0	50	DHAA	
CC[C@H]1CN(Cc2ccc(CO)o2)Cc2ccc(Cl)cc2O1	299756519	DIBLZIPVANLQOV-AWEZNQCLSA-N	321.804	3.599	0	50	DHAA	
CCN(CC1CCOCC1)C(=O)Nc1cccc2cccnc12	299778823	OOWSEAWPUMLZAO-UHFFFAOYSA-N	313.401	3.515	0	50	DHAA	
CCn1c(C)nnc1CN1CCC[C@H]1[C@@H]1CCCc2ccccc21	371884219	NUXRRNYUANGWDX-MOPGFXCFSA-N	324.472	3.691	0	50	DHAA	
CCc1cc(C(=O)NC[C@@H]2CCC3(CCCCC3)O2)ccc1O	487704441	CRKHVFJQEGOEDZ-INIZCTEOSA-N	317.429	3.566	0	50	DHAA	
COc1ccc(C)cc1CNc1cnc2cc(F)c(F)cc2n1	605569887	VLNSWSXGCIKVPP-UHFFFAOYSA-N	315.323	3.837	0	50	DHAA	
CC(C)(CC(=O)O)CC(=O)N1CC(C)(C)C[C@@H]1c1ccccc1	649265601	JIHDTPXSEWCTMB-OAHLLOKOSA-N	317.429	3.877	0	50	DHAA	
COC(C)(C)[C@H](C)Nc1ccc2c(c1)CCC(=O)N2CC1CC1	788752162	BSAPHRQOACPUMD-ZDUSSCGKSA-N	316.445	3.601	0	50	DHAA	
CC(C)Cc1ccc(CN2Cc3ccccc3[C@H](O)C2)s1	821459960	SDKZCEYOIQVUOA-GOSISDBHSA-N	301.455	3.996	0	50	DHAA	
CC[C@H](NC(=O)c1cccc(OC)c1F)c1nc(C)c(C)s1	822668776	FCFXABQLSYCQEG-LBPRGKRZSA-N	322.405	3.789	0	50	DHAA	
C[C@@H]1C[C@H](C(=O)N2CCC[C@H]2c2ccncn2)CC(C)(C)C1	888100466	PWARERRSRAGGMZ-YCPHGPKFSA-N	301.434	3.603	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NCc1csc(C(F)(F)F)n1	894439703	ZIUDCLFTJARJGZ-UHFFFAOYSA-N	319.352	3.792	0	50	DHAA	
CC(C)c1ncsc1NC(=O)c1ccnc(NC2CCC2)c1	909235334	JLNYDKQYJLTXCY-UHFFFAOYSA-N	316.430	3.878	0	50	DHAA	
CSCc1ccccc1NC(=O)C1CCN(CC(C)C)CC1	952874849	DTIJWCXSVABZRL-UHFFFAOYSA-N	320.502	3.856	0	50	DHAA	
Cc1cc(CN[C@H]2CCCc3ccc(Br)cc32)no1	1614998286	RDMRFYUOTNPNDY-HNNXBMFYSA-N	321.218	3.913	0	50	DHAA	
C[C@]1(O)CCOC2(CCN(CCC3CCCCCC3)CC2)C1	1704301008	FXEVDMFHFVUZRG-SFHVURJKSA-N	309.494	3.743	0	50	DHAA	
COc1cc(C=O)ccc1OCc1ccc(C(F)(F)F)o1	1857533546	OIPKLZJOAQPFCT-UHFFFAOYSA-N	300.232	3.699	0	50	DHAA	
Cc1c[nH]c2ccccc2c1=NC[C@H](C)N(C)c1ccccc1	1875341788	IAWIZWXIVZAHDY-INIZCTEOSA-N	305.425	3.902	0	50	DHAA	
Cc1cc(-c2ccc(OCCN(C)C)cc2)c2cccnc2n1	2325762809	QWNMQUKGGXCNIH-UHFFFAOYSA-N	307.397	3.546	0	50	DHAA	
COc1ccc(CSC[C@@H]2CC[C@]3(C2)CC3(F)F)nn1	2325777223	MWBQOENXXJYORQ-MFKMUULPSA-N	300.374	3.544	0	50	DHAA	
Cc1ccc2cccc(C(=O)Nc3c(C)cccc3C(=O)O)c2n1	2325871739	WZEAJWKUVSXKHS-UHFFFAOYSA-N	320.348	3.802	0	50	DHAA	
COc1cccc(OC)c1C(=O)OCc1ccc(Cl)cc1	150910	SPRMRICWMLJJCY-UHFFFAOYSA-N	306.745	3.714	0	50	DHAA	
C[C@@H](CC(=O)N1C(=O)OC[C@@H]1c1ccccc1)c1ccccc1	406509	QTEDIMBXZHKQES-WMLDXEAASA-N	309.365	3.900	0	50	DHAA	biogenic
CCCc1ccc(OC[C@H](O)CN[C@@H](C)c2ccccc2)cc1	568118	BHCBMINIBNBATN-QFBILLFUSA-N	313.441	3.730	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1cc(C)cc(C)c1C	2985566	HUXIMOZEKSERGH-UHFFFAOYSA-N	314.381	3.891	0	50	DHAA	
O=C(NCCOCc1ccccc1)c1ccc(Cl)cc1Cl	3153728	UPJNPKZLTNJKES-UHFFFAOYSA-N	324.207	3.940	0	50	DHAA	
COc1ccc(OC)c(-c2cc(C(=O)O)c3cccc(C)c3n2)c1	3757823	XCCHRNWMXOSELC-UHFFFAOYSA-N	323.348	3.926	0	50	DHAA	
COc1cc(OC)c2c(C)cc(N3CCC[C@@H](C)C3)nc2c1	5744235	HTJVSIGYOJPXIK-GFCCVEGCSA-N	300.402	3.797	0	50	DHAA	
C[C@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccncc1	6125240	RFGYALXOYGJJJX-JTQLQIEISA-N	309.196	3.808	0	50	DHAA	
Fc1ccc(NC(=S)NCCc2ccccc2)c(F)c1F	8666836	MLMSWRFVLJZNRV-UHFFFAOYSA-N	310.344	3.633	0	50	DHAA	
CC(C)c1ccc(CCC(=O)N2CC(=O)Nc3ccccc32)cc1	10330685	RWZKYMACYRBDQZ-UHFFFAOYSA-N	322.408	3.728	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1OCCCCN1CCOCC1	20118571	PFHLTYHCNNJHTD-UHFFFAOYSA-N	305.462	3.784	0	50	DHAA	
Oc1cccc([C@@H](O)CNCc2cccc(Cl)c2Cl)c1	57354890	LUZUNIZJTHTBOW-AWEZNQCLSA-N	312.196	3.522	0	50	DHAA	
CN(Cc1ncc[nH]1)Cc1ccc(-c2ccccc2Cl)o1	65382960	OWTYAWALBSBKPK-UHFFFAOYSA-N	301.777	3.955	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	101897568	FARHPXZIPDYPBO-ORIJERBGSA-N	321.848	3.968	0	50	DHAA	
Cc1noc(C)c1C[C@@H](C)NC(=O)[C@@H]1CCCc2sccc21	124710821	UDRYRGBVXJMSOR-QMTHXVAHSA-N	318.442	3.520	0	50	DHAA	
FC(F)(F)c1ccccc1[C@H]1CN(Cc2ccccn2)CCO1	182386109	VVOWZBXFUFNVOG-MRXNPFEDSA-N	322.330	3.674	0	50	DHAA	
CCOC(C)(C)C(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1	222523118	WNRJPYRMGIHIBI-CQSZACIVSA-N	309.837	3.861	0	50	DHAA	
CC(C)Cn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)cn1	252570382	WPGZCPYHZKAPEY-RDJZCZTQSA-N	303.450	3.724	0	50	DHAA	
COc1ccc(CN(C(=O)C[C@H]2C[C@H]2C)c2ccncc2)cc1	361882541	IDVMUWMDHGZLGE-GDBMZVCRSA-N	310.397	3.670	0	50	DHAA	
CCCc1cc2c(=O)n(CCCC[C@@H]3CCCO3)cnc2s1	670435755	PZNJGRWKTRHYDU-CYBMUJFWSA-N	320.458	3.760	0	50	DHAA	
c1ccc(CCCCCN[C@@H]2CCOC3(CCOCC3)C2)cc1	885966630	ASPGYIJIBIGJCZ-LJQANCHMSA-N	317.473	3.717	0	50	DHAA	
FC(F)(F)COCCc1noc(-c2ccccc2Cl)n1	888100944	FSYFTDIYKBDIJL-UHFFFAOYSA-N	306.671	3.511	0	50	DHAA	
Cc1cc(C)n(-c2ccc(-c3cccc4c3OCC[C@H]4N)cc2)n1	906159073	QLICKGHXRLCDNT-LJQANCHMSA-N	319.408	3.938	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccc(CC(=O)N(C)C)cc1	1772710653	ZDUCJHABKWNGGR-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
C[C@H](NCc1ccc2c(c1)CCCC2)[C@@H](O)C1CCCCC1	2325841846	HPIZEYXOGMPUPF-MGPUTAFESA-N	301.474	3.985	0	50	DHAA	
Cc1ncsc1CN1CC[C@H](c2ccccc2)CCC1=O	2356148280	ORYBIGJDMBIZBV-OAHLLOKOSA-N	300.427	3.748	0	50	DHAA	
O=C(O)c1ccc(N2COc3ccc4ccccc4c3C2)cc1	64816	VBDSLVJSSIEFGN-UHFFFAOYSA-N	305.333	3.895	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)Sc2nc(-c3ccccc3)nn21	67601	MYWSKLXKIPQBEE-AWEZNQCLSA-N	307.378	3.822	0	50	DHAA	
CSc1nc(-c2ccccc2)nn1C(=O)Cc1ccccc1	350065	HWWJOWHTQVAAMU-UHFFFAOYSA-N	309.394	3.550	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cccc(Cl)c2)C1	372520	KOTAEYIGZGZJQW-UONOGXRCSA-N	307.777	3.726	0	50	DHAA	
Cc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)n1	6701103	RBVIEPRHEUPELG-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
COc1ccccc1NC(=O)Nc1nnc(C2CCCC2)s1	8739124	LMZBTXAQBQHIJA-UHFFFAOYSA-N	318.402	3.848	0	50	DHAA	
Cc1nc([C@@H](C)Nc2nncc(-c3ccccc3)n2)c(C)s1	12755358	QTOSIDAAGIYZMG-SNVBAGLBSA-N	311.414	3.785	0	50	DHAA	
O=c1[nH]c(SCc2ccccc2Cl)nc2c1CCCC2	18209464	MMGKLHLGVRBVTK-UHFFFAOYSA-N	306.818	3.594	0	50	DHAA	
COc1ccccc1Cn1ncc2[nH]c([C@H]3CC=CCC3)nc21	23340072	KNJIOHIGXMIICF-ZDUSSCGKSA-N	308.385	3.640	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(C)c(F)c2)on1	47336911	NARQOAGRQUJCQM-AWEZNQCLSA-N	303.337	3.800	0	50	DHAA	
COCC1(C(=O)N(Cc2sccc2C)CC(C)C)CCC1	55326400	PCIINDRSQAYJKI-UHFFFAOYSA-N	309.475	3.858	0	50	DHAA	
Cc1cc(I)cc(F)c1Br	67802767	SZIQBXWYIWHBKJ-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@H](CCc2ccc(F)cc2)C1	71575573	RKWZTTIYUVFVMP-MRXNPFEDSA-N	301.409	3.702	0	50	DHAA	
CSc1ncc(-c2nccn2CC[C@@H]2C[C@@H]3C=C[C@H]2C3)cn1	71749284	PUWAHHMFIKZCAK-HZSPNIEDSA-N	312.442	3.664	0	50	DHAA	
CCc1ccc(-c2nccn2CCc2nc(C)c(C)s2)nc1	71754607	RYBHBNHMAKZAGJ-UHFFFAOYSA-N	312.442	3.824	0	50	DHAA	
Oc1ccc(CC[C@H]2CCCCN2Cc2cscn2)cc1	72165776	LGANXOALOGSDOG-MRXNPFEDSA-N	302.443	3.836	0	50	DHAA	
CCc1cc([C@H](C)Nc2cc(CC)nc3c(C)c(C)nn23)on1	72477296	NUBMDBGRGIIONC-LBPRGKRZSA-N	313.405	3.632	0	50	DHAA	
CCc1nnsc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1	77565509	RDPBLASAFMSDCA-AWEZNQCLSA-N	319.405	3.607	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2c[nH]nc2-c2ccccc2)co1	97634908	HLCMPWJQPULHEY-UHFFFAOYSA-N	310.401	3.820	0	50	DHAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc3nccnc23)C1	97729502	JZMJZUXLYBFPMZ-BFUOFWGJSA-N	309.413	3.671	0	50	DHAA	
O=C(C1=CCCCC1)N1CCC[C@H]1C[C@@H](O)c1cccs1	188314621	NMXHWUZOSUBLDU-LSDHHAIUSA-N	305.443	3.663	0	50	DHAA	
CC[C@H](C(=O)Nc1c(F)cccc1OC)c1ccc(OC)cc1	192598647	GAZZKMMCBGGNGN-AWEZNQCLSA-N	317.360	3.975	0	50	DHAA	
c1cc(-c2ccc(CN3CCCC[C@@H]3c3nccs3)o2)[nH]n1	215165599	MKWOCSCSHFJKRR-CQSZACIVSA-N	314.414	3.853	0	50	DHAA	
CN(Cc1cc(CN2CCCC2)cs1)[C@@H]1CCOC(C)(C)C1	215805907	QEJALCPRPWVVPP-MRXNPFEDSA-N	322.518	3.733	0	50	DHAA	
C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)nn2)C1	225438368	GQKQDQBNWGKTSD-MGPQQGTHSA-N	319.449	3.696	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1[C@@H]1C[C@@H]21	257355757	CNAQFPWUPSEJNL-KNZLWYMFSA-N	324.445	3.617	0	50	DHAA	
CC(C)[C@@H](NCc1cccc(O)c1Cl)c1nc(C2CC2)no1	293472352	FCWJNALAQDYXAR-CQSZACIVSA-N	321.808	3.793	0	50	DHAA	
CCSc1ccc(NC(=O)N(C)C[C@H]2CCCCO2)cc1	299779377	VGINBGWYMYGCKO-CQSZACIVSA-N	308.447	3.831	0	50	DHAA	
COCC1(CNC(=O)N(C)[C@@H](C)c2ccc(F)cc2)CCCC1	455554890	QRHSVBWMLVSISN-AWEZNQCLSA-N	322.424	3.735	0	50	DHAA	
CC(C)(C)c1ccc(OCC(=O)Nc2ccc(F)nc2)cc1	766748552	LTLZKYGMGXEMFD-UHFFFAOYSA-N	302.349	3.536	0	50	DHAA	
COCC(=O)Nc1ccccc1SCc1cccc(C)c1	824313134	PSIQBXPKTKQAGD-UHFFFAOYSA-N	301.411	3.872	0	50	DHAA	
CC(C)(C)Cc1ncc(-c2nc([C@H]3CCCOC3)no2)s1	901966314	MMKHQUYQHIGLOU-JTQLQIEISA-N	307.419	3.676	0	50	DHAA	
C=CC(=O)Nc1ccc(CN(C[C@H]2CCCCO2)C(C)C)cc1	1335323235	DFLCLPQXFQZCDA-GOSISDBHSA-N	316.445	3.591	0	50	DHAA	
Cc1ncsc1-c1nccn1-c1c(C)nn(C(C)C)c1C	1857690318	GRAJCVWLLHRWEL-UHFFFAOYSA-N	301.419	3.698	0	50	DHAA	
O=C(N=c1cc[nH]cc1-c1ccccc1)N1CC[C@@H]2CCC[C@@H]21	2325855313	SDEYLRHFMQRNGD-YJBOKZPZSA-N	307.397	3.577	0	50	DHAA	
Fc1ccccc1CN1CCC(c2cn3ccsc3n2)CC1	2325855646	JPZKEJHVEDTIFM-UHFFFAOYSA-N	315.417	3.915	0	50	DHAA	
Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccnc1	170823	VBCZYDDCAJNGFG-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
c1cc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)ccn1	256984	QXZHPKHSQLCBHR-UHFFFAOYSA-N	321.409	3.670	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccco1	297081	SWXGZOIIYNMAOI-VIFPVBQESA-N	314.168	3.670	0	50	DHAA	
O=Cc1cc(Br)ccc1OC(=O)c1ccc(F)cc1	309300	FUIVKRGOOYEPGZ-UHFFFAOYSA-N	323.117	3.620	0	50	DHAA	
COc1cc(NC(=O)c2cccc(Cl)c2)cc(OC)c1OC	2648695	YVMGIRCZSQFCJG-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CCN(CC)CCNC(=O)c1sc2ccccc2c1Cl	3683976	IYSRYCLXWVYLNX-UHFFFAOYSA-N	310.850	3.626	0	50	DHAA	
Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c1	5981654	GUQLVJMBZPOSCQ-UHFFFAOYSA-N	324.409	3.511	0	50	DHAA	
O=C(O)c1cc(-c2ccco2)nc2cccc(Br)c12	6884023	CSDWEAOVRXHPKR-UHFFFAOYSA-N	318.126	3.956	0	50	DHAA	
CC(C)/C=C/CN1CCOc2ccc([C@@H](O)C(C)C)cc2C1	11783701	RPZPUVHUECTSOS-UEKDZROGSA-N	303.446	3.783	0	50	DHAA	
Cc1ccccc1-n1ncc([C@H](C)NC(=O)c2ccco2)c1C	13595425	UEWJOEMDOWKUKN-ZDUSSCGKSA-N	309.369	3.573	0	50	DHAA	
Cc1ccc(C)c([C@H](C)NS(=O)(=O)Cc2ccc(F)cc2)c1	13613707	UMEOJDHZPYPMIC-AWEZNQCLSA-N	321.417	3.623	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@H]2c2ccccc2F)no1	21791299	BTJDXLHIVULIIG-HNNXBMFYSA-N	302.349	3.914	0	50	DHAA	
CCOc1ccc(NC[C@H](O)COc2ccc(Cl)cc2)cc1	28292811	ARNVJAOOCBMPES-HNNXBMFYSA-N	321.804	3.591	0	50	DHAA	
COc1ccc([C@@H](O)[C@@H]2CCCC[C@@H]2N2CCCCC2)cc1	71769983	GWMOZBYKFUIADH-CEXWTWQISA-N	303.446	3.773	0	50	DHAA	
Cc1cc(C)nc(N[C@H]2CCCN(CCCc3ccccc3)C2)n1	72478106	HLEZDSUPURBVTL-IBGZPJMESA-N	324.472	3.603	0	50	DHAA	
c1cnn(CCC2CCN(Cc3ccc4[nH]ccc4c3)CC2)c1	77387807	KJYNERYZCIGRLD-UHFFFAOYSA-N	308.429	3.667	0	50	DHAA	
O=C(c1ccc(Cl)s1)N1CCC(c2ccncc2)CC1	77407218	SJVABEFEAKHSEG-UHFFFAOYSA-N	306.818	3.816	0	50	DHAA	
CC(C)=CCN1CCC[C@H](c2nccn2Cc2cscn2)C1	95376479	PXZLZYGPHQAEKD-HNNXBMFYSA-N	316.474	3.534	0	50	DHAA	
CCc1noc(C)c1C(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1	97527198	ILLXZCIBWASKTL-UHFFFAOYSA-N	323.396	3.832	0	50	DHAA	
Clc1ccccc1CN1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	100638379	XLOBFAUBASFTED-BQFCYCMXSA-N	316.876	3.670	0	50	DHAA	
Cc1c(NC(=O)c2cccc3c2CCC3)cnn1-c1ccccc1	129195174	SYPQPKXCZAAAEB-UHFFFAOYSA-N	317.392	3.922	0	50	DHAA	
O=C(Nc1cccc(-n2ccnc2)c1)c1cccc(Cl)c1F	132215840	CUVZABRRFQMFSI-UHFFFAOYSA-N	315.735	3.917	0	50	DHAA	
O=C(NC[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1cocn1	156672301	ILUNKWNXKYKACA-KCJUWKMLSA-N	311.168	3.515	0	50	DHAA	
Cc1cc(C(=O)O)c(Br)c(C)c1Br	167712345	GNBXQEDTFUEXAK-UHFFFAOYSA-N	307.969	3.527	0	50	DHAA	
CSc1cccc(CN(C)C(=O)c2cc(CC(C)C)no2)c1	215499876	RIGALMWQYFDVOS-UHFFFAOYSA-N	318.442	3.867	0	50	DHAA	
Cc1cccc(C2(C(=O)Nc3ccc(C)c(C(=O)O)c3)CC2)c1	262525103	RNHQWPUJMLRAJI-UHFFFAOYSA-N	309.365	3.672	0	50	DHAA	
C[C@@H]1CO[C@@H](c2ccccc2)[C@@H](C)N1Cc1ccc2c[nH]nc2c1	328591761	GCYGBLKMPRUWIV-STXHMFSFSA-N	321.424	3.913	0	50	DHAA	
CCOc1cc(Cl)ccc1-c1nnc([C@@H]2CCCOC2)o1	886071951	JIIKBQROXGJNCM-SNVBAGLBSA-N	308.765	3.683	0	50	DHAA	
OC1(Cn2ccnc2-c2cccc3ncccc23)CCCCC1	1857690421	BWDBHGGACXDJBZ-UHFFFAOYSA-N	307.397	3.794	0	50	DHAA	
C[C@@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccn(C)n1	1875329008	XNWFHVZIBPYDHO-CQSZACIVSA-N	317.396	3.908	0	50	DHAA	
CC(C)Oc1ccc(/C=C/C(=O)OCCc2cncs2)cc1	2325736024	HYFOGFHEFZBYHF-VMPITWQZSA-N	317.410	3.729	0	50	DHAA	
C[C@H](Cc1ccncc1)C(=O)Oc1ccc(OCC2CC2)cc1	2325779529	MOQNARVXZGPTIO-CQSZACIVSA-N	311.381	3.655	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1C	443438	FZRMLQOOPDZLEF-PKNBQFBNSA-N	310.422	3.830	0	50	DHAA	
COc1ccc(Cl)cc1NC(=S)N[C@H](C)c1ccncc1	610800	JBMCLSONDIOUHA-SNVBAGLBSA-N	321.833	3.791	0	50	DHAA	
CCCCCOC(=O)CSc1nnc(-c2ccccc2)o1	2466168	SSTKLUSXIBXKIH-UHFFFAOYSA-N	306.387	3.562	0	50	DHAA	
CCOC(=O)/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1Cl	2985688	GBVHAJDQLOKALR-ONEGZZNKSA-N	322.575	3.705	0	50	DHAA	
O=C(CCCc1nc2ccccc2s1)Nc1nccs1	3549703	KERMDPUHKYSJJC-UHFFFAOYSA-N	303.412	3.714	0	50	DHAA	
C[C@]12COC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	3813047	QSLJIVKCVHQPLV-PEMPUTJUSA-N	306.446	3.543	0	50	DHAA	fda
Cc1c(C)c2ccc(O[C@H]3CCCCC3=O)c(C)c2oc1=O	4028182	KCULEXZSDBOGID-INIZCTEOSA-N	300.354	3.609	0	50	DHAA	biogenic
Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1	4833641	DRTRXCBJNAKBLQ-UHFFFAOYSA-N	322.408	3.920	0	50	DHAA	
O=C1c2ccccc2[C@@H](Nc2ccccc2F)N1c1cccnc1	4918001	WOFGYLUMAHHYBF-SFHVURJKSA-N	319.339	3.992	0	50	DHAA	aggregator
S=C(NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1	5581125	LIJQCIJGALPOPS-UHFFFAOYSA-N	312.225	3.875	0	50	DHAA	
CCn1cc(C(=O)Cn2cnc3ccccc32)c2ccccc21	10008543	JOSLISRHEIJOGO-UHFFFAOYSA-N	303.365	3.894	0	50	DHAA	
O=C(CC1CC1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1	12027543	YBGYLYLKXGSUIR-HNNXBMFYSA-N	307.384	3.936	0	50	DHAA	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(Cl)cn1	16605069	OXYVDFDGPBCXGM-CYBMUJFWSA-N	304.777	3.840	0	50	DHAA	
CCn1ncc(CNC(=S)Nc2cc(Cl)ccc2C)c1C	17056376	FFGUKPMOERZXFR-UHFFFAOYSA-N	322.865	3.660	0	50	DHAA	
Cc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1	19358857	OIVTXSATSCRPAF-VMPITWQZSA-N	306.453	3.826	0	50	DHAA	
CC(C)CC(=O)N1CCN(Cc2cccc3ccccc23)CC1	19782434	ODGBWHYYEMQCDI-UHFFFAOYSA-N	310.441	3.530	0	50	DHAA	
CC[C@H](C)N(Cc1ccc(NC(C)=O)cc1)Cc1cccnc1	55404427	AMMBNWUKKTYDQV-HNNXBMFYSA-N	311.429	3.841	0	50	DHAA	
CC[C@@H](NC1CCC2(CCNCC2)CC1)c1cc(C)ccn1	67784716	SZDQTFRIJDSRIM-QGZVFWFLSA-N	301.478	3.743	0	50	DHAA	
CC1=C(c2ccccc2)[C@@H]1c1nc(CC2CCN(C)CC2)no1	67921053	YFVVIARAPPHEFQ-GOSISDBHSA-N	309.413	3.525	0	50	DHAA	
COc1ccccc1-c1nccn1CCCc1c(C)n[nH]c1C	82125257	SHDIZDCDBOKCLK-UHFFFAOYSA-N	310.401	3.531	0	50	DHAA	
CCCN(CC1CC1)C(=O)c1cnc(Cc2ccccc2)s1	86974053	YJFWHGOPWXDLPY-UHFFFAOYSA-N	314.454	3.996	0	50	DHAA	
Cc1n[nH]c(C)c1CCN(C)C(=O)Nc1cc(F)ccc1Cl	95511467	GVMZBTAGRJXVGU-UHFFFAOYSA-N	324.787	3.525	0	50	DHAA	
C[C@@H]1CCN(C(=O)Nc2ccc(F)cn2)[C@H](c2ccco2)C1	123012277	VJRQJPQMAAWBHY-YPMHNXCESA-N	303.337	3.819	0	50	DHAA	
OC1(c2nc(-c3ccccc3OCc3ccccc3)no2)CCC1	125511068	JFNYZFGZVFJHOO-UHFFFAOYSA-N	322.364	3.687	0	50	DHAA	
O=C([C@H]1CCCc2cccnc21)N(c1ccccn1)C1CCCC1	252481537	CNQGFRQJWHHSQW-KRWDZBQOSA-N	321.424	3.872	0	50	DHAA	
c1coc(-c2nc(CN3CCOCc4ccccc43)cs2)c1	252489805	KBDJZKNSFZKTAB-UHFFFAOYSA-N	312.394	3.940	0	50	DHAA	
Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)Cc1ccn(C)n1	252492286	MHIRSIFLADYNES-INIZCTEOSA-N	313.445	3.517	0	50	DHAA	
CC(C)CCC[C@H](C)NC(=O)c1cnc(O)c2ccccc12	253536824	CQUIXIOIUZSGKH-ZDUSSCGKSA-N	300.402	3.885	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@H](N)c2ccc(F)cc2)CC1	255188456	JZSIUEGVPNHNQX-INIZCTEOSA-N	322.424	3.863	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)cn1)Oc1ccc(F)cc1	263624073	NDZIQXJGGWPZOR-UHFFFAOYSA-N	300.211	3.850	0	50	DHAA	
Cc1ccc(CCC(=O)N2CCCCC[C@H]2c2ncon2)s1	291801689	ZKENVYBOQJRBFG-AWEZNQCLSA-N	319.430	3.516	0	50	DHAA	
COCC1(NC(=O)Nc2ccc(Cl)cc2F)CCCC1	299775713	HEPMTUFTGDINMZ-UHFFFAOYSA-N	300.761	3.560	0	50	DHAA	
CSCc1ccc(C(=O)N[C@H](c2ncccc2C)C2CC2)o1	299778326	MLQOQIHJPBXVPM-INIZCTEOSA-N	316.426	3.727	0	50	DHAA	
COC1(CNC(=O)c2cccc3cnccc23)CCC(C)CC1	332133152	IOXTVPMYPUPNRT-UHFFFAOYSA-N	312.413	3.560	0	50	DHAA	
O=C(Nc1nc(-c2ccccc2)co1)c1c(F)cccc1F	339175645	UIEJKSOADHHEKK-UHFFFAOYSA-N	300.264	3.872	0	50	DHAA	
CC[C@@H](N[C@@H](CO)Cc1ccc(F)cc1)c1ccccc1F	352910826	PIYVGEPVPSFHHI-CRAIPNDOSA-N	305.368	3.609	0	50	DHAA	
C[C@H](NC(=O)N(C)Cc1cc[nH]n1)c1ccc(C(C)(C)C)cc1	426432046	RRVBKTYIJYHRHR-ZDUSSCGKSA-N	314.433	3.610	0	50	DHAA	
O=C(Cc1ccncc1Cl)N(Cc1ccccc1F)C1CC1	646589324	RLWKVTGRDDOXBQ-UHFFFAOYSA-N	318.779	3.608	0	50	DHAA	
Cc1cc(CN2[C@H]3CC[C@H]2CC(CC(F)F)C3)oc1C(=O)O	903934842	ROMMKJPZEMNJKY-RYUDHWBXSA-N	313.344	3.684	0	50	DHAA	
O=C(NCc1nc2ccccc2s1)[C@H]1CC[C@@H]2CCC[C@@H]21	1857697861	PLXWKZFAUCYMPC-AVGNSLFASA-N	300.427	3.739	0	50	DHAA	
CCCC[C@@H]1CN(CCOc2ccccc2)C[C@H](C2CC2)O1	1857738717	VERPSEFAMXBJEI-RTBURBONSA-N	303.446	3.735	0	50	DHAA	
CC(C)(NC(=O)c1cccc(-c2ccncc2)c1)C(F)(F)F	1875317190	QSBIXKPKKJPGLV-UHFFFAOYSA-N	308.303	3.819	0	50	DHAA	
C[C@@H](SC[C@@H]1[C@@H](C)C1(F)F)c1ccc(S(C)(=O)=O)cc1	2325772752	ZCZIDCLJJRXYRP-GIPNMCIBSA-N	320.426	3.786	0	50	DHAA	
CC[C@H](c1nc[nH]n1)N1CC[C@](C)(c2ccc(Cl)cc2)C1	2325778539	DAMJHQFIPZXZTK-ZBFHGGJFSA-N	304.825	3.573	0	50	DHAA	
O=C(O[C@@H]1CCC2(COC2)C1)[C@H]1CCC[C@H]1c1ccccc1	2325799603	LDEOYZSDWHESLS-IKGGRYGDSA-N	300.398	3.683	0	50	DHAA	
Brc1cnccc1-c1ccncc1Br	331204	HNWAZWIFVJLUPZ-UHFFFAOYSA-N	313.980	3.669	0	50	DHAA	in-vitro
Cc1cccc(N2CCN(C(=O)Nc3ccccc3)CC2)c1C	413839	LROUDTGRAQVWBV-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
Cc1cccc(C)c1NC(=O)CSc1nc2ccccc2[nH]1	446416	BGYVDDMSGBUFQB-UHFFFAOYSA-N	311.410	3.911	0	50	DHAA	
COc1ccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)cc1	488153	GZXJKANMBOUTNJ-UHFFFAOYSA-N	309.365	3.625	0	50	DHAA	biogenic
C[C@@H](NC(=O)/C=C/c1ccccc1)[C@H]1OCCc2ccccc21	518829	KBEHEPIHIKNOCU-NVBSGXMSSA-N	307.393	3.519	0	50	DHAA	biogenic
CCCCc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	2165657	USMZNCYKXHVHAM-JKSUJKDBSA-N	301.386	3.635	0	50	DHAA	
C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	3881412	MBMQEIFVQACCCH-QBODLPLBSA-N	318.369	3.580	0	50	DHAA	endogenous,in-man
CCN(CC)C(=O)[C@H]1CCCN(CC[C@@H](C)c2ccccc2)C1	4021709	BSPMSTCAXPQQMY-MJGOQNOKSA-N	316.489	3.761	0	50	DHAA	
CC[C@H](C)N1C(=O)c2ccccc2[C@@H](C(=O)O)C12CCCCC2	62715969	DDBQDAAACTYCSA-BBRMVZONSA-N	315.413	3.812	0	50	DHAA	
Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(CCF)C2	67714071	XZMWDAROLIGGBB-UHFFFAOYSA-N	321.779	3.877	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N3CCC4(CCO4)CC3)c2)o1	97213044	XNBLNRRNSNNOEZ-UHFFFAOYSA-N	311.381	3.650	0	50	DHAA	
CC(C)[C@H](CNCc1cnn(C(C)(C)C)c1)Nc1ccccc1	118449296	OWPQJXWAMDZQOM-SFHVURJKSA-N	314.477	3.864	0	50	DHAA	
Cn1cc(Nc2cccc(C(=O)N(C3CCCC3)C3CC3)c2)cn1	151522996	CHXHHJKOVNMDSD-UHFFFAOYSA-N	324.428	3.711	0	50	DHAA	
C[C@H](NC1CCC2(CC1)C(=O)Nc1ccccc12)c1ccncc1	152530332	PMWVOECNYIDDLZ-GPWPYBQESA-N	321.424	3.565	0	50	DHAA	
CCc1nc2c(s1)[C@H](N(C)CCc1ccncc1)CCC2	152568731	VUVGOGDFPRQXRI-OAHLLOKOSA-N	301.459	3.652	0	50	DHAA	
C[C@H](c1nc(Cc2ccccc2)no1)N1CCc2ccccc2C1	158179885	IYFPSSBVJKFLCM-OAHLLOKOSA-N	319.408	3.780	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Nc2ccc3cc[nH]c3c2)c1	194236392	SUTMBSYWFURIIU-UHFFFAOYSA-N	308.341	3.770	0	50	DHAA	
c1cc(CN2CCN(CC3CCCC3)CC2)c2cccnc2c1	219320234	KZUPXMABWSUXMG-UHFFFAOYSA-N	309.457	3.543	0	50	DHAA	
CC[C@@H](NC(=O)Cc1ccc(F)cc1Cl)c1ncccc1C	223449497	ZLLXZQJAEPHHNZ-OAHLLOKOSA-N	320.795	3.993	0	50	DHAA	
COc1ccccc1[C@@H]1C[C@@H]1C(=O)N[C@@H](C)Cc1ccsc1	229409257	YTSWKUHWFOKNPF-RCBQFDQVSA-N	315.438	3.608	0	50	DHAA	
CC(C)c1ncc(CN(C)c2ccnc(C(F)(F)F)c2)cn1	343071997	RRVWGASJEVHBQD-UHFFFAOYSA-N	310.323	3.650	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)nc1)[C@H]1[C@H]2c3ccccc3C[C@H]21	626300169	PLDKWZIDWGLBDI-VHDGCEQUSA-N	318.298	3.625	0	50	DHAA	
O=C(NC1(c2ccccc2Cl)CC1)c1ccc2c(c1)CCN2	648191416	JVKHMWMZWUSBRX-UHFFFAOYSA-N	312.800	3.727	0	50	DHAA	
Cc1cccnc1CNC(=O)C[C@H](c1ccccc1)c1ccco1	827802390	FZTHDUSIICHGGO-QGZVFWFLSA-N	320.392	3.821	0	50	DHAA	
CC(=O)Nc1cccnc1NC(=O)c1ccc(CC(C)C)s1	935355224	CEHWJFBRVYUFJW-UHFFFAOYSA-N	317.414	3.552	0	50	DHAA	
CCC(=O)Nc1cc(NC(=O)OC(C)(C)C)c(F)c(F)c1F	952878566	GPZXABQUJZWUTP-UHFFFAOYSA-N	318.295	3.799	0	50	DHAA	
COc1cncc(/C=C/C(=O)Nc2ccc(F)c(C3CC3)c2)c1	2325738167	PDHPFVHOZIKSHT-FARCUNLSSA-N	312.344	3.759	0	50	DHAA	
O=c1sc(-c2ccccc2)nn1Cc1cnc2ccccc2c1	2325821275	AYVFTHOGQIHBQQ-UHFFFAOYSA-N	319.389	3.568	0	50	DHAA	
Cn1cc(Cl)c(CNCc2ccc(-c3ccco3)cc2)n1	2325855760	NVWDTSWGHPPMNP-UHFFFAOYSA-N	301.777	3.623	0	50	DHAA	
Fc1cccc(C[C@H]2CCCN2Cc2cccc3cncn23)c1	2325858279	GPQOUDZENHBBCK-QGZVFWFLSA-N	309.388	3.681	0	50	DHAA	
Cc1cc(OCC(=O)N(C)c2ccccc2)cc(C)c1Cl	318862	XSVGKGBNLKCROM-UHFFFAOYSA-N	303.789	3.999	0	50	DHAA	
COc1ccccc1CNC(=O)COc1ccc2ccccc2c1	447140	JMCDZTIPHURBDU-UHFFFAOYSA-N	321.376	3.544	0	50	DHAA	
CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)O)c(Cl)cc12	2381682	IXAQVAQOTRZLND-SECBINFHSA-N	324.760	3.641	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1	2621464	WMJMCQSDNQSULB-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
CC(=O)N(CCN(C(C)=O)c1cccc(C)c1)c1cccc(C)c1	2694491	KBMMGNVNORFFTL-UHFFFAOYSA-N	324.424	3.709	0	50	DHAA	
COc1cc(NC(=O)CCCOc2ccccc2)cc(OC)c1	2856904	OMAZSDWBIJMBGA-UHFFFAOYSA-N	315.369	3.502	0	50	DHAA	
Cc1ccc(C(=O)NCCOC23CC4CC(CC(C4)C2)C3)cc1	4523788	GPJPUNIOILZJGT-UHFFFAOYSA-N	313.441	3.710	0	50	DHAA	
COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)c(OC)c1	4838219	FAQNISQZFPMJDU-UHFFFAOYSA-N	322.408	3.743	0	50	DHAA	
CC[C@@H](NC(=O)c1cc2ccccc2oc1=O)c1ccccc1	6698981	ZYKOXIPUYGENMH-MRXNPFEDSA-N	307.349	3.674	0	50	DHAA	
CC[C@H](C)NC(=O)c1cc(-c2cccs2)nc2onc(C)c12	13642111	IDQFRXRRAROLEQ-VIFPVBQESA-N	315.398	3.788	0	50	DHAA	
CC(C)(C)C(=O)NC[C@H]1CCN(Cc2cccc3ccccc23)C1	67973666	OZSRNPBNDAPDSV-MRXNPFEDSA-N	324.468	3.824	0	50	DHAA	
CCn1cc(CN2CCC(Oc3ccccc3Cl)CC2)cn1	72150728	XKJABPXVFIEYAN-UHFFFAOYSA-N	319.836	3.600	0	50	DHAA	
CCSc1ncc(-c2nccn2[C@@H](C)c2ccco2)cn1	72420040	GQDIDMXNQJMPHF-NSHDSACASA-N	300.387	3.654	0	50	DHAA	
CCCc1cc(C(=O)NC[C@H](C)c2ccc(Cl)cc2)[nH]n1	91587497	JAVWFEBVEWOORU-NSHDSACASA-N	305.809	3.549	0	50	DHAA	
COC(=O)c1cccc([C@]2(C)CCN(Cc3ccccc3)C2)c1	96027752	OORWVBYZVRWGNG-HXUWFJFHSA-N	309.409	3.637	0	50	DHAA	
CC(C)(C)OC1CCN(c2nc(-c3ccccc3)ns2)CC1	133172209	DEWVAHAAXXSEJE-UHFFFAOYSA-N	317.458	3.989	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@H]1CNC(=O)N1CCCCCCC1	170631260	BADKWNOWVKMTST-JKSUJKDBSA-N	310.482	3.803	0	50	DHAA	
Fc1cccc(OC[C@@H]2CCCN(Cc3cscn3)C2)c1	215410114	SPNADOPFIVMAOW-CYBMUJFWSA-N	306.406	3.573	0	50	DHAA	
CC(C)n1cncc1CN1CCC2(CCc3ccccc32)CC1	215867438	MDIDYJNWLJHPTH-UHFFFAOYSA-N	309.457	3.944	0	50	DHAA	
Cc1ccc(CN(C)C(=O)N[C@@H]2CCCc3ccc(C)cc32)nc1	239637072	BIRHKNPQHWWSTP-LJQANCHMSA-N	323.440	3.917	0	50	DHAA	
Cc1cnccc1CN1CCO[C@H](c2ccc(Cl)cc2)C1	244708242	KQABFEWITRCMLE-KRWDZBQOSA-N	302.805	3.617	0	50	DHAA	
Cc1cccc(C(=O)N[C@H]2CCC[C@H]2Cc2ccc(F)cc2)n1	244874872	XISOPIRKLYRSFM-RDJZCZTQSA-N	312.388	3.670	0	50	DHAA	
CCc1ocnc1C(=O)N(C)[C@@H](C)c1sc(C(C)C)nc1C	270289808	WQRWBJPRHGZZRT-NSHDSACASA-N	321.446	3.959	0	50	DHAA	
Clc1cncnc1Nc1cccc(OCc2ccccn2)c1	302662829	PJJVTQDYIBTVPE-UHFFFAOYSA-N	312.760	3.848	0	50	DHAA	
O=C(Cn1ccc(-c2cccs2)n1)Nc1ccc(Cl)cc1	358606967	DEJDCLIOWFQBIU-UHFFFAOYSA-N	317.801	3.904	0	50	DHAA	
Cc1nscc1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1C	366961363	VKRLKTDUZSAQHO-WFASDCNBSA-N	300.427	3.860	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N3CC=C[C@H]3C(C)C)cc2)c(N)n1	426668477	UQNCYBWCLHUBSW-SFHVURJKSA-N	321.424	3.676	0	50	DHAA	
CC(=O)NC(C)(C)C[C@H](C)NC1(c2cccc(Cl)c2)CC1	534653255	VECSPDDMQJFEOI-LBPRGKRZSA-N	308.853	3.612	0	50	DHAA	
Cc1cc(-c2nc(C3CC3)ns2)ccc1O[C@H]1CCOC1	904752546	DXIJWEPZWXKSNT-ZDUSSCGKSA-N	302.399	3.559	0	50	DHAA	
CCCOc1ccc(NC(=O)[C@@H](N)C2CCCCC2)cc1Cl	952986385	LNGXBKIIYWNWMH-INIZCTEOSA-N	324.852	3.975	0	50	DHAA	
Cc1nn(C)c(C)c1CN(Cc1cccc(O)c1Cl)C1CC1	952988618	PIKLLEAMQDPQJS-UHFFFAOYSA-N	319.836	3.561	0	50	DHAA	
CC1(C(=O)O)CC(NC(=O)c2csc(C3CCCCC3)c2)C1	2325814361	SRZLDKBFQCIXHR-UHFFFAOYSA-N	321.442	3.779	0	50	DHAA	
COc1cccc(CCOC(=O)c2cc(C)cc3ccncc23)c1	2325855496	CSSRDNGZKCCTKM-UHFFFAOYSA-N	321.376	3.951	0	50	DHAA	
O=C(Oc1ccc(-c2cn3c(n2)SCC3)cc1)c1ccccc1	72507	UNCGMOLATKJWAR-UHFFFAOYSA-N	322.389	3.875	0	50	DHAA	
O=C(Nc1cnccn1)[C@H](Sc1ccccc1)c1ccccc1	1053997	YTQBJVRVZCJTNE-QGZVFWFLSA-N	321.405	3.949	0	50	DHAA	
COc1ccccc1OCCCCOc1ccccc1OC	2880568	TWXMLKQKZVKMKN-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
Cc1sc2nc(-c3cc(Cl)ccc3O)[nH]c(=O)c2c1C	5092822	MWFRPUOKMFHOFG-UHFFFAOYSA-N	306.774	3.627	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)s1	6821105	PROONXDPFYHHGD-UHFFFAOYSA-N	314.454	3.636	0	50	DHAA	
Cc1cccc(N2C[C@H](C(=O)Nc3c(C)cccc3C)CC2=O)c1	7882435	RATQAQZJMIWQIC-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
Cc1cccc(C(=O)N[C@H](c2ccccc2)c2cccnc2)c1	15839591	ZAXKMJAAJVVOTN-LJQANCHMSA-N	302.377	3.909	0	50	DHAA	
COc1ccc(-c2nnc3ccc(Cl)cn23)cc1OC(C)C	32578243	UCRYZPJPAJVSKE-UHFFFAOYSA-N	317.776	3.846	0	50	DHAA	
CC(C)CCC[C@H]1CN(C(=O)c2cc3sccc3[nH]2)CCO1	71613829	MPLAJBSIWCQLRT-ZDUSSCGKSA-N	320.458	3.897	0	50	DHAA	
Cc1ccccc1NC(=O)c1cccc(Oc2ncccn2)c1	85534057	JLINTWPAAJQXDO-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
CCC[C@H](NC(=O)CCc1n[nH]c(C)c1C)c1cccs1	97602178	FGGNBRVIAMCPJD-AWEZNQCLSA-N	305.447	3.678	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@H](c2nc(-c3ccsc3)no2)C1	109476754	QJQNDTIDUFSJDF-NSHDSACASA-N	319.430	3.550	0	50	DHAA	
CCCNc1ccccc1NC(=O)c1ccnc2ccncc12	190138009	QBVGKCZOGJSROW-UHFFFAOYSA-N	306.369	3.704	0	50	DHAA	
Cc1ncsc1CCCNC(=O)c1ccc(Cl)s1	218831972	FMBQWRCTCDRBSW-UHFFFAOYSA-N	300.836	3.529	0	50	DHAA	
c1ccc(CN2C[C@@H]3CC[C@@H](NCc4ccsc4)[C@H]3C2)cc1	222241328	JOLRAJSQTZKBJR-GBESFXJTSA-N	312.482	3.748	0	50	DHAA	
CS[C@@H]1CCC[C@@H]1NC1CCN([C@H]2CCCC[C@@H]2C)CC1	252512081	MFRRLFHEZHWJCH-LEUOFYLZSA-N	310.551	3.903	0	50	DHAA	
CC(C)(C)c1nc(C(=O)N2CCCc3cccc(O)c32)cs1	272569588	VBWTUURBFPLSHW-UHFFFAOYSA-N	316.426	3.739	0	50	DHAA	
O=C(Cc1csc(-c2ccccc2Cl)n1)NCC1CC1	298160822	FEYQMWVGYQPWLC-UHFFFAOYSA-N	306.818	3.532	0	50	DHAA	
CN(C(=O)c1cccc2ccsc12)[C@@H](CO)CC(C)(C)C	456425111	AAVWKAVRSGWUEI-CYBMUJFWSA-N	305.443	3.770	0	50	DHAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1ccn(C(F)F)n1	534582548	XNSDNCVBCQUOFW-LBPRGKRZSA-N	321.371	3.764	0	50	DHAA	
Cc1cc(OCC(=O)N2CCC[C@](C)(F)C2)ccc1C(C)C	857515810	BGOFOOUNVOTDFP-SFHVURJKSA-N	307.409	3.848	0	50	DHAA	
CC(C)c1cccc(NC(=O)N2CCC[C@@H](C)[C@@H]2CCN)c1	1875353790	GJQOZSBBPCDSIR-PBHICJAKSA-N	303.450	3.791	0	50	DHAA	
Cc1ccc(Br)cc1[C@H](C)N[C@H](C)c1cc[nH]n1	2325758162	APGRXPNNHWGHDI-WDEREUQCSA-N	308.223	3.892	0	50	DHAA	
COC(=O)c1cccc2c(CN[C@H](C)c3ccnc(C)c3)c[nH]c12	2325808423	YXVAGNVSGWJQHR-CYBMUJFWSA-N	323.396	3.509	0	50	DHAA	
Cc1nc([C@@H](C)NCc2cnc(-c3ccccc3)o2)c(C)n1C	2325809902	YMZMIWOAVMSNQO-GFCCVEGCSA-N	310.401	3.543	0	50	DHAA	
O=C1c2ccccc2N[C@@H](c2ccc(O)cc2)N1Cc1ccco1	183502	QXIZNGPMUWLSIO-GOSISDBHSA-N	320.348	3.752	0	50	DHAA	
CCOc1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1	277247	DDCVCIWWUQXCOG-SOFGYWHQSA-N	314.366	3.940	0	50	DHAA	
Sc1nnc(-c2ccco2)n1-c1ccc(Br)cc1	407740	LBURKGBEOJKOAH-UHFFFAOYSA-N	322.187	3.579	0	50	DHAA	
CC(=O)OC[C@@]12CO[C@H](c3cccnc3)[C@@H](C(C)=C[C@@H]1C)[C@H]2C	439567	LANFJOBBEPUSIU-HLULTAIVSA-N	315.413	3.551	0	50	DHAA	biogenic
CCOC(=O)CP(=O)(Oc1ccccc1)Oc1ccccc1	2379597	UQMFCYBSUVRGNU-UHFFFAOYSA-N	320.281	3.901	0	50	DHAA	in-vitro
COc1cc(CNC2CC2)ccc1OCc1ccccc1F	8472228	SKSLTPOWKARUHF-UHFFFAOYSA-N	301.361	3.665	0	50	DHAA	
CCOC(=O)c1nc(NC(=O)c2ccc(Cl)cc2)sc1C	9361052	HDLMZOJGLXAZMV-UHFFFAOYSA-N	324.789	3.534	0	50	DHAA	
Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c1	10543900	GKJAVDRQVGCCHR-ZDUSSCGKSA-N	323.845	3.996	0	50	DHAA	
COc1cccc([C@H]2C[C@@H](c3cccc(C)c3)n3ncnc3N2)c1	13131268	KASQGAAHSIKCDG-MSOLQXFVSA-N	320.396	3.741	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1cc(CCc2ccccc2)no1	14881488	IKMIJMUGQCTYHF-UHFFFAOYSA-N	320.392	3.732	0	50	DHAA	
O=C(O)C[C@H]1CCCCN1Cc1ccccc1C(F)(F)F	38027336	MTANGHYOVORMOU-GFCCVEGCSA-N	301.308	3.535	0	50	DHAA	
COc1ccccc1/C=C/CN(C)[C@@H](C)Cc1cc(C)ccn1	55060993	FTCIOEHKIZUAQY-LKUPDRCFSA-N	310.441	3.975	0	50	DHAA	
CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@H](CC(C)C)C1	65534204	FXAHTIGDXJZFAJ-CEXWTWQISA-N	303.446	3.718	0	50	DHAA	
c1ccc(-c2nccn2CC2CCN(C3CCCC3)CC2)nc1	67742757	KLNSSYCLBKBGAS-UHFFFAOYSA-N	310.445	3.600	0	50	DHAA	
COc1ccc(-c2nc(Cn3nc(C)cc3C)c(C)o2)c(F)c1	67833955	DCDPYRHKIFGMIM-UHFFFAOYSA-N	315.348	3.659	0	50	DHAA	
O=C(O)C1(CC2CC2)CCN(c2nccc3ccccc23)CC1	71756931	QHSODQMMKHIKPW-UHFFFAOYSA-N	310.397	3.706	0	50	DHAA	
CCC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C)C1	71766991	HHSVHCQGHUDCDI-LJQANCHMSA-N	307.437	3.904	0	50	DHAA	
CC(C)n1ncc2c1NC(=O)C[C@@H]2c1cc(Cl)ccc1F	72117216	IVERFAZVCVAZEE-SNVBAGLBSA-N	307.756	3.731	0	50	DHAA	
Cc1nccc(-c2ccccc2)c1-c1nc(-c2cccnn2)no1	95517227	VEGMJPPKTXPBHP-UHFFFAOYSA-N	315.336	3.564	0	50	DHAA	
CCCCc1ccc(NC(=O)N(CC)Cc2nc(C)no2)cc1	95520490	MQWMZENTXDTVBG-UHFFFAOYSA-N	316.405	3.775	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(Cc2ccc3cc(O)ccc3c2)C1	97213186	UQTHHFMVXQLYNU-AWEZNQCLSA-N	313.397	3.622	0	50	DHAA	
CSc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O	100618996	SMKCSAZTWGTXAA-STQMWFEESA-N	301.411	3.644	0	50	DHAA	
CCc1nc2c(s1)[C@@H](NCc1c(CC)noc1CC)CCC2	166966319	ZQAYAYBSWCAYBT-ZDUSSCGKSA-N	319.474	3.986	0	50	DHAA	
C[Si](C)(C)C[C@@]1(O)[C@H]2CCC[C@@H](C2)[C@]1(O)C[Si](C)(C)C	169832786	AGXVVDAXZRKLOC-CAOSSQGBSA-N	314.618	3.945	0	50	DHAA	
C[C@H](Nc1cnn(CC2CC2)c1)c1nnc(-c2ccccc2)o1	186367035	YCVFBBVHEKHUOW-LBPRGKRZSA-N	309.373	3.516	0	50	DHAA	
CN(C)Cc1cccc(C(=O)N2CCC[C@@H](C(C)(C)C)C2)c1	225444036	FSRHIJFQUMMLOQ-QGZVFWFLSA-N	302.462	3.647	0	50	DHAA	
CC(C)[C@@H](c1ccccc1Cl)N(C)C(=O)c1ccc(CN)o1	236710093	YTTOHAAPJGRTTC-INIZCTEOSA-N	320.820	3.861	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)N[C@@H](C)c2ccncc2F)o1	240454731	FYILYBWGVJRFMP-WFASDCNBSA-N	317.364	3.730	0	50	DHAA	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]21	245380715	IOAPGVUKUHBJPI-UNQWWWNPSA-N	303.361	3.541	0	50	DHAA	
C[C@H](C(=O)Nc1ccccc1)N1CCC[C@H]1c1cccs1	252444261	FHNLQMOTWOJGGY-HIFRSBDPSA-N	300.427	3.912	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@@H]4C=C[C@@H]1[C@@H]43)C2	254841179	NEXIGXOTTLWWTF-NLWWYERVSA-N	309.453	3.862	0	50	DHAA	
COc1ccc(C2CCN([C@@H](C)c3nnc(C)s3)CC2)cc1	328586397	MSMGZVCDAKYGNN-LBPRGKRZSA-N	317.458	3.796	0	50	DHAA	
Cc1ccc(F)cc1CNC(=O)c1cc(-c2ccccc2)on1	334162524	PFFDLUVISCWLPW-UHFFFAOYSA-N	310.328	3.719	0	50	DHAA	
C[C@H](NC[C@H](CCO)c1ccccc1)[C@@H]1C[C@H]1c1cccs1	417302627	CPBKSYWPRUHUHV-LEUOFYLZSA-N	315.482	3.996	0	50	DHAA	
Cc1nc(C)c(-c2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)[nH]1	584888152	VMTLMSYAHZUYGJ-HDICACEKSA-N	321.424	3.732	0	50	DHAA	
Cc1csc2ncnc(N[C@@H](c3cnn(C)c3)C(C)(C)C)c12	665705827	ZKYSSNCAFBQKJE-ZDUSSCGKSA-N	315.446	3.933	0	50	DHAA	
Cc1ccc2oc(C(=O)N[C@H]3CCCc4cnccc43)cc2c1	889281009	WYSHSSZFLKBKCE-INIZCTEOSA-N	306.365	3.944	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCO2)s1)N1C[C@H]2CC=CC[C@H]2C1	952966374	JABFJRPJZOLATF-MJBXVCDLSA-N	303.427	3.638	0	50	DHAA	
CC1(C)CC[C@@H](N2CCCN(Cc3ccccc3F)CC2)C1	1857667215	QOFSMYPQLVOCOJ-QGZVFWFLSA-N	304.453	3.912	0	50	DHAA	
Oc1ncccc1CNc1cccc(-c2cn3c(n2)CCCC3)c1	1875284663	FCYFYFBVGDUBJM-UHFFFAOYSA-N	320.396	3.599	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	207181	UKEJMWVMLCPWAW-UHFFFAOYSA-N	322.286	3.916	0	50	DHAA	
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(F)cc1	227447	SXJGPQRJMKHHAM-UHFFFAOYSA-N	321.373	3.879	0	50	DHAA	
Cc1nc(N)nc(Nc2ccc(Cl)cc2)c1Br	1402334	WLUWADRUYNDGJO-UHFFFAOYSA-N	313.586	3.527	0	50	DHAA	
COCCNC(=O)N1c2ccccc2Sc2ccccc21	2479353	LGULSDVPZYEAIA-UHFFFAOYSA-N	300.383	3.645	0	50	DHAA	
CC(C)Oc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1	2615755	KDLTYVULSATKNQ-UHFFFAOYSA-N	323.348	3.833	0	50	DHAA	
O=C(Cc1c(F)cccc1Cl)N1CCc2ccccc2C1	2865265	MWMSMDGTXAQYLF-UHFFFAOYSA-N	303.764	3.607	0	50	DHAA	
CCCC[S@@](=O)[C@H]1CCCC[C@@H]1OC(=O)c1ccccc1	4187950	MJWQPVCTXDHHDO-QYWGDWMGSA-N	308.443	3.703	0	50	DHAA	
Cc1cc(=O)[nH]c2c1c(-c1ccccc1)nn2-c1ccccc1	5730289	FNROVGRAVMKXBL-UHFFFAOYSA-N	301.349	3.689	0	50	DHAA	
Sc1nnc(CCc2ccccc2)n1-c1ccc(Cl)cc1	5927378	DVHVILYRNLYZRM-UHFFFAOYSA-N	315.829	3.995	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c(C)o2)cc1	11692917	QUNBYHMPBGHGLC-UHFFFAOYSA-N	306.365	3.888	0	50	DHAA	
CC[C@H](NS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1	13330157	OPMNTGAKEZMOKC-INIZCTEOSA-N	323.845	3.911	0	50	DHAA	
Fc1ccc(NC(=S)N2CCc3ccccc3C2)c(F)c1	13496742	LZNVVOSDYYOMGG-UHFFFAOYSA-N	304.365	3.720	0	50	DHAA	
COc1ccc(Br)cc1CNCCc1ccccc1	19720816	VZHJGGPHMBMFJZ-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
COC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)CCC3)c1	20220914	FMIVJKYKSVKJPX-UHFFFAOYSA-N	310.353	3.606	0	50	DHAA	
Cc1cc(NC(=O)c2cc3c(s2)CCCC3)nn1C(C)C	20606464	LRJDQINFJZPLQM-UHFFFAOYSA-N	303.431	3.965	0	50	DHAA	
COc1cc(OC)c(NC(=O)Cc2ccccc2)cc1Cl	51425513	JBHWGIOLSYSUSP-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
CCCN(C[C@@H]1CCCO1)C(=O)c1ccc(-n2cccc2)cc1	67789047	OASXZNNILAMJCN-SFHVURJKSA-N	312.413	3.509	0	50	DHAA	
COc1ccc(F)c(Cn2ccnc2-c2cccc(O)c2)c1F	77284955	PBZDXSZMHVKAJD-UHFFFAOYSA-N	316.307	3.591	0	50	DHAA	
CSCCN(C)C(=O)Nc1cc(F)cc(C(F)(F)F)c1	95510687	XUPKZLMBUMFUJA-UHFFFAOYSA-N	310.316	3.671	0	50	DHAA	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C=C(O)C=C[C@@]43C)[C@@H]1CCC2=O	118915830	IDGBGVTYAWZBIJ-XNTXBEAUSA-N	300.398	3.605	0	50	DHAA	
Cc1ccc(CCC(=O)NCCCC[C@H]2CCCO2)cc1C	219829346	WSIAHFXIRCZGTF-SFHVURJKSA-N	303.446	3.702	0	50	DHAA	
O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)NCc1cccc(CN2CCCC2)c1	221238492	UKIJHXDGTMIVRC-UXPWSPDFSA-N	324.468	3.501	0	50	DHAA	
Cc1cnc(CN2C[C@@H](c3cccc(Cl)c3)OC[C@H]2C)o1	225454065	JSYCSNYMQDMMJP-ABAIWWIYSA-N	306.793	3.598	0	50	DHAA	
CC[C@@H](NC(=O)C[C@H](N)c1ccccc1)c1ccc(Cl)cc1	236913660	VTCYOYGSVAYASX-DLBZAZTESA-N	316.832	3.997	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)CN(C)C1CCSCC1	244646983	GSXIJAPYNRPQGS-UHFFFAOYSA-N	320.502	3.884	0	50	DHAA	
C1C[C@]2(CO1)[C@H]1[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]42)[C@H]2[C@@H]4CC[C@@H]1[C@@H]4[C@@H]3[C@@H]52	253596397	QUHROFCTPBXVCA-FDGYKWCISA-N	308.465	3.689	0	50	DHAA	
CCc1ccsc1C(=O)N1CC[C@@H](C(=O)O)c2ccccc21	388922284	VQUWQTDTOQYIMT-CYBMUJFWSA-N	315.394	3.529	0	50	DHAA	
COc1cc(C)ccc1C(=O)N[C@@H](c1ncccc1C)C1CC1	534657476	QENLISLPBUCPQB-GOSISDBHSA-N	310.397	3.588	0	50	DHAA	
Cc1c(C(=O)N2CC[C@@H]2C(F)(F)F)cccc1-c1ccccn1	647753852	WVUYURXWYRJUIT-OAHLLOKOSA-N	320.314	3.834	0	50	DHAA	
COc1ccc(CCC(=O)O)cc1-c1cncc(C(F)F)c1	657206406	JQELJDPCZWQFMB-UHFFFAOYSA-N	307.296	3.712	0	50	DHAA	
CCc1nc2ccccc2n1Cc1noc(C2CC3(CC3)C2)n1	664835128	YYOXLSIXHISICT-UHFFFAOYSA-N	308.385	3.688	0	50	DHAA	
Cc1cc([C@H](C)N[C@H]2CC[C@@H](Cc3nnc(C)o3)C2)c(C)o1	952890233	PXQHYOULNQPSLX-GLQYFDAESA-N	303.406	3.650	0	50	DHAA	
Cc1nc(CCCN[C@@H]2CCN(c3ccccc3)C2)sc1C	1506395865	OIZFAPIXGKPRMJ-MRXNPFEDSA-N	315.486	3.561	0	50	DHAA	
Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCn2ccnc2)ccc1F	1506407496	WNVLHFRGBFHRFV-BCDXTJNWSA-N	313.420	3.741	0	50	DHAA	
CC(C)[C@H]1CN(Cc2cccc(O)c2)C[C@@H](c2ccccc2)O1	1875242698	YDYGJUZNBQVHBD-UXHICEINSA-N	311.425	3.990	0	50	DHAA	
c1ccc(Cc2ccc(OCCSc3nc[nH]n3)cc2)cc1	1875378909	IPFMMFHLTUMGFX-UHFFFAOYSA-N	311.410	3.567	0	50	DHAA	
O=C(CN1CCCC1)N1c2ccccc2C=Cc2ccccc21	27742	FJTCKNJMZQSJSY-UHFFFAOYSA-N	304.393	3.931	0	50	DHAA	biogenic
Cc1ccccc1NC(=O)Cc1ccc(Br)cc1	456858	UTCNYJDXNGLDOT-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
CCc1ccc(CN2CCC(N3CCC[C@H](C)C3)CC2)cc1	1165969	MPYLBXSXBZIWMR-KRWDZBQOSA-N	300.490	3.945	0	50	DHAA	
CCOC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12	2578438	AZESOZJHNZZYFW-UHFFFAOYSA-N	317.295	3.511	0	50	DHAA	
Cc1nn(C)cc1NC(=S)Nc1cc(Cl)cc(Cl)c1	2781751	ILBLVOQDFDAVNK-UHFFFAOYSA-N	315.229	3.844	0	50	DHAA	
Cc1cccc(OCCOCCN2C[C@@H](C)C[C@@H](C)C2)c1C	2822230	RVGDAKXKLNSVBC-IYBDPMFKSA-N	305.462	3.677	0	50	DHAA	
O=C(Nc1ccccc1F)c1ccc(OC[C@H]2CCCO2)cc1	13619269	AIEMOPKVUCQUGG-OAHLLOKOSA-N	315.344	3.636	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c2c(C)nn(C)c2n1	14899071	GRRBOBVMTNKYNF-UHFFFAOYSA-N	322.412	3.961	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2Cl)on1	33269763	HNYYJCZKLDSDTD-AWEZNQCLSA-N	322.767	3.682	0	50	DHAA	
CC(C)(C)c1csc(Cn2cc([C@@H]3CC=CCC3)nn2)n1	67833981	YAQTXEKLTOWMSQ-GFCCVEGCSA-N	302.447	3.904	0	50	DHAA	
O=C(CCC1CC1)NCCCO[C@H]1CCCc2ccccc21	115075807	RKMXIKCCTQLOEG-SFHVURJKSA-N	301.430	3.777	0	50	DHAA	
C[C@H](c1ccc(F)cc1)N(C)C(=O)CC[C@H](N)c1ccccc1	170621406	MCIITRZBDQVJDK-KDOFPFPSSA-N	314.404	3.825	0	50	DHAA	
Cc1ccc(-n2nnnc2N[C@@H](C)c2cccc(C)c2C)cc1	170627348	YTEPWDXVUSDKBJ-HNNXBMFYSA-N	307.401	3.761	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)N1CC[C@H]2CCCC[C@@H]21	170631363	GNSFEGHOVRMYIN-WCXIOVBPSA-N	322.493	3.802	0	50	DHAA	
CCS[C@@H]1CCC[C@H]1NC(=O)c1c(F)cc(F)cc1F	178120009	SENTWPBGHBUFMH-VXGBXAGGSA-N	303.349	3.508	0	50	DHAA	
O=C(c1cccs1)N1CCC(O)(c2ccccc2Cl)CC1	192406196	ZKODMHZIXZAUBU-UHFFFAOYSA-N	321.829	3.525	0	50	DHAA	
Cc1cc(CC(=O)Nc2ccc(Oc3ccncc3)c(C)c2)no1	193703448	OJTKBUYSISWFIP-UHFFFAOYSA-N	323.352	3.660	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1cncn1C1CCCCC1	244842363	UPIZVMQVEFMREP-UHFFFAOYSA-N	302.422	3.625	0	50	DHAA	
CC[C@@H](C(=O)Nc1cc(C)on1)N1CCC[C@H]1c1cccs1	252475115	SVDFRFHPWIVLNK-STQMWFEESA-N	319.430	3.599	0	50	DHAA	
Cc1ccnc(C2CCN(Cc3cnc4ccccc4c3)CC2)n1	371888172	MXPVVSKDMKSQBK-UHFFFAOYSA-N	318.424	3.713	0	50	DHAA	
Cc1nc(CNC(=O)c2cccc(-c3ccc(O)cc3)c2)cs1	426633818	GVNAHOAVAVLRIU-UHFFFAOYSA-N	324.405	3.754	0	50	DHAA	
CN(C[C@H]1Cc2ccccc2O1)C(=O)NCCC1=CCCCC1	426711947	AFKAYJNMHSUPHA-QGZVFWFLSA-N	314.429	3.522	0	50	DHAA	
O=C1N[C@@H]2CCCC[C@@H]2C[C@H]1SCC[C@@H]1CC1(Cl)Cl	818155768	BHNNRYLNCJRJGK-DDHJBXDOSA-N	322.301	3.751	0	50	DHAA	
C[C@H](NC(=O)c1ccccc1C1(C)CC1)c1noc(C(F)F)n1	822512830	CWWNKXNYCODBFA-VIFPVBQESA-N	321.327	3.550	0	50	DHAA	
COc1ccc(NC(C)(C)C(=O)N[C@@H](C)C2=CCCCC2)cc1	824679470	ICBGOVOMJOEHHW-AWEZNQCLSA-N	316.445	3.891	0	50	DHAA	
COC1CC(CN(CCc2ccccc2)c2ccc(O)cc2)C1	859194172	DJVOGFOSEAVHAV-UHFFFAOYSA-N	311.425	3.866	0	50	DHAA	
C[C@@H](NCc1ncccc1O)c1ccc(OCC2CC2)c(F)c1	952845652	LXHXEADZHACSDC-GFCCVEGCSA-N	316.376	3.566	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)NC2(c3cccc(C)c3)CC2)c1C	952984007	YOXJCVVVMGDQKJ-UHFFFAOYSA-N	310.397	3.562	0	50	DHAA	
Cc1nc2c(F)cccc2cc1NC(=O)c1cc(C2CC2)nn1C	1189402187	SEIQJRRQXVRQDH-UHFFFAOYSA-N	324.359	3.546	0	50	DHAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)c1cncc(O)c1	1506429855	VVKWKZPQUBSRLJ-UHFFFAOYSA-N	318.804	3.883	0	50	DHAA	
C[C@@H](NC(=O)OC1CCOCC1)c1cc2cc(F)ccc2o1	1616185561	RCWREPNBOKICIY-SNVBAGLBSA-N	307.321	3.538	0	50	DHAA	
CCO[C@@H](C)Cn1ccnc1-c1cc2cccc(C)c2nc1O	1857706926	BUFDQEXRUSQYRR-ZDUSSCGKSA-N	311.385	3.537	0	50	DHAA	
CC[C@@H](Nc1ccc(C)c(N2CCNC2=O)c1)c1nccs1	1875285162	FEACJDIMZDVNCO-CYBMUJFWSA-N	316.430	3.544	0	50	DHAA	
C[C@@H](NCc1nnn(C)c1C(F)F)c1csc2ccccc12	2325771846	VJDOTRROXYAEPM-SECBINFHSA-N	322.384	3.818	0	50	DHAA	
COc1ccc(COC(=O)[C@H](C)Cc2ccncc2)cc1Cl	2325779546	NJMXGKGUPWLRPL-GFCCVEGCSA-N	319.788	3.666	0	50	DHAA	
Cc1ccc2n[nH]cc2c1C(=O)OCCc1cccc(Cl)c1	2325855068	GWIUABXQZCKEPU-UHFFFAOYSA-N	314.772	3.924	0	50	DHAA	
CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21	1176	IDWVKNARDDZONS-UHFFFAOYSA-N	315.804	3.605	0	50	DHAA	in-man
CC(=O)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C	253535	GYQQWGVGOLAXLO-UHFFFAOYSA-N	322.360	3.926	0	50	DHAA	biogenic
Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)n1	351386	ZXTHYRPPJAUNOV-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1	611296	XOBJYPJAINPZLL-UHFFFAOYSA-N	323.439	3.608	0	50	DHAA	
Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1	1242454	KKCIUUSCUVLEQK-UHFFFAOYSA-N	303.174	3.797	0	50	DHAA	
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccc(C)cc2)c1	1403940	UYGZIOLRJOTGOR-UHFFFAOYSA-N	312.413	3.872	0	50	DHAA	
Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1	1404012	NPJJCSWNNUCIFL-UHFFFAOYSA-N	324.405	3.546	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccc(C)cc2)cc1OC	2845491	NHUILPBETKTUPE-UHFFFAOYSA-N	302.399	3.821	0	50	DHAA	
CCOc1cc([C@H]2Nc3ccccc3-c3cc(C)nn32)ccc1O	4458645	MUNCPRGRSOFVHR-IBGZPJMESA-N	321.380	3.935	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	4740576	QEKGTAHALDDURV-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
COCCOc1ccc(Cl)cc1NC(=O)Cc1ccccc1	4821481	VQOKDFKTPSPLGD-UHFFFAOYSA-N	319.788	3.546	0	50	DHAA	
Cc1ccc(COc2cccc(/C=C3\SC(=N)NC3=O)c2)cc1	5103025	FECGUILKBOICRZ-YBEGLDIGSA-N	324.405	3.713	0	50	DHAA	
O=C(CSc1nccn1C1CCCC1)Nc1ccccc1	8583954	ISRKOGUYKPQEKE-UHFFFAOYSA-N	301.415	3.729	0	50	DHAA	aggregator
CCOCCOc1cccc(NC(=O)CCc2ccccc2)c1	10325147	PTPWVJCOEXJUBN-UHFFFAOYSA-N	313.397	3.673	0	50	DHAA	
Fc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1	19781912	XRJFCKVVVAVUIJ-UHFFFAOYSA-N	323.415	3.625	0	50	DHAA	
Cc1ccccc1-c1nc(CN2CCCC[C@@H]2CCO)c(C)o1	20149248	QKKXCEMZYUNHMR-MRXNPFEDSA-N	314.429	3.695	0	50	DHAA	
O=C(O)c1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)n1	44672166	GUYHUCPHAZNXCB-UHFFFAOYSA-N	312.756	3.950	0	50	DHAA	in-vitro
CC[C@H](NC1CCN(c2ccccc2F)CC1)c1ccccn1	67447005	BCAIAWPBBIXWRN-KRWDZBQOSA-N	313.420	3.930	0	50	DHAA	
Cc1cccc(OC[C@H]2CCCN(Cc3coc(C)n3)C2)c1	72153913	CEIBOIGKQAHEND-INIZCTEOSA-N	300.402	3.582	0	50	DHAA	
CN(C)CC[C@@H]1CCCCN1Cc1c(Cl)cncc1Cl	72428625	MQFBBVUIHFJFFS-LBPRGKRZSA-N	316.276	3.695	0	50	DHAA	
Cc1cc(N2CCC[C@H](c3nccn3C)C2)c2ccccc2n1	82087693	ZEEOEGLKUISJFY-HNNXBMFYSA-N	306.413	3.661	0	50	DHAA	
CC[C@@]1(CO)CCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1	91656136	ZXAFTFAFBRRARI-OAHLLOKOSA-N	319.342	3.829	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCCCCCC1	95369880	UISYPQINHHXMNN-GOSISDBHSA-N	300.446	3.560	0	50	DHAA	
Cc1n[nH]c(C)c1CCc1nc(C2CC2)nn1C1CCCCC1	95526807	PFISRKVOWCJABB-UHFFFAOYSA-N	313.449	3.786	0	50	DHAA	
CC(=O)N[C@@H](C)c1ccc(-c2cccc(-n3cccn3)c2)cc1	96136044	QOYJDDLJYVOGLM-AWEZNQCLSA-N	305.381	3.736	0	50	DHAA	
CCN1CCC(C(=O)NCc2cccc(-c3ccccc3)c2)CC1	97729498	NSKFSXDAZACQLI-UHFFFAOYSA-N	322.452	3.702	0	50	DHAA	
Brc1cc2c(cc1Br)[C@H]1C=C[C@H]2O1	100807410	HFEYIRLVIARHFU-NXEZZACHSA-N	301.965	3.894	0	50	DHAA	
CCc1nccn1[C@@H]1CCCN(c2cccc(C(F)(F)F)n2)C1	122939115	AAZDUTBVRIPTJJ-GFCCVEGCSA-N	324.350	3.701	0	50	DHAA	
C[C@H]1CCCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1	170598824	ZWXUPAJSHRLKMW-NSHDSACASA-N	301.308	3.847	0	50	DHAA	
Cc1nc2ccccc2cc1C(=O)N1CCC(C(F)(F)F)CC1	173459583	VXTVAQLCAASEQY-UHFFFAOYSA-N	322.330	3.958	0	50	DHAA	
Cc1ccc(CCC(=O)NCCCC[C@@H]2CCCO2)cc1C	219829296	WSIAHFXIRCZGTF-GOSISDBHSA-N	303.446	3.702	0	50	DHAA	
COc1cc(C(=O)N[C@H](C)c2nc(C)sc2C)ccc1C	223748734	ZXEJQVBUOJXWEB-SNVBAGLBSA-N	304.415	3.568	0	50	DHAA	
COc1cc([C@H](C)N[C@H](C)[C@H]2CCCO2)ccc1OC(F)F	246836364	BYZNMDOTPVDFBT-DMDPSCGWSA-N	315.360	3.515	0	50	DHAA	
Cn1c(=O)c(CN2CCC[C@H]2c2ccccc2)cc2ccccc21	252488382	IQTDTUFHXANVTQ-FQEVSTJZSA-N	318.420	3.876	0	50	DHAA	
C[C@@H]1C2=C([C@H]3CC[C@H]2C3)[C@H](C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	253590068	BVKOIAAHCMACRW-KAOJYJFVSA-N	321.420	3.805	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)[C@H]2CCCc3ccccc32)c1	263360176	YEOICABOLUOHNE-ACJLOTCBSA-N	323.392	3.933	0	50	DHAA	
C[C@@H]1C[C@H](CNC(=O)NCc2ccc(C3CCC3)cc2)CCO1	277091703	NTJWVXFVMXNVSU-GDBMZVCRSA-N	316.445	3.568	0	50	DHAA	
CCN(Cc1nc(-c2ccsc2)no1)[C@H]1CCOC(C)(C)C1	289808458	NHYLKXNCPQPFHQ-ZDUSSCGKSA-N	321.446	3.578	0	50	DHAA	
Cc1cccc([C@H]2CCCCN2C(=O)[C@@H](C)c2cncnc2)c1C	328595738	CVSVNPDRPADMDP-QFBILLFUSA-N	323.440	3.951	0	50	DHAA	
CC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)s1	337628546	LDJUXSVPEKNHFR-UHFFFAOYSA-N	302.380	3.813	0	50	DHAA	
CCC(CC)NC(=O)N(C)Cc1ccc(OC)c2ncccc12	426377991	MIBYTKRRKZZBDQ-UHFFFAOYSA-N	315.417	3.573	0	50	DHAA	
CCSc1cccnc1C(=O)NC1CCC(CSC)CC1	452484900	VLOJEHOBMPWIJK-UHFFFAOYSA-N	324.515	3.845	0	50	DHAA	
Cc1cc2occ(C(=O)NC[C@@H]3CCC[C@H](C)O3)c2cc1C	618582782	RYXXPHQOWNMJDX-KBPBESRZSA-N	301.386	3.737	0	50	DHAA	
O=C(O)c1c(-c2cc(Br)cs2)noc1C1CC1	675058231	YJKVZOCRPAXZCL-UHFFFAOYSA-N	314.160	3.741	0	50	DHAA	
CS(C)(=O)=Nc1cccc(-c2nc(C3CCCC3)no2)c1	863951323	PFLAZQYPKJRHGB-UHFFFAOYSA-N	305.403	3.753	0	50	DHAA	
CC1CCN(c2noc(-c3ccc(Cl)cc3)c2C(=O)O)CC1	1704307614	CHZRGPGMJSDHDS-UHFFFAOYSA-N	320.776	3.930	0	50	DHAA	
Cc1ccc(CC(=O)NCc2ccccc2-c2cccnc2)cc1	2325822976	ABAXAJDYONPSHN-UHFFFAOYSA-N	316.404	3.916	0	50	DHAA	
C[C@H](NCc1ccc2c(c1)CCCC2)[C@H](O)C1CCCCC1	2325841848	HPIZEYXOGMPUPF-YWZLYKJASA-N	301.474	3.985	0	50	DHAA	
CC(C)CC[C@H](C)N1CCC[C@@H](n2c(O)nc3cccnc32)C1	2325854012	KUYTWPZELIENHA-LSDHHAIUSA-N	316.449	3.599	0	50	DHAA	
Cc1cc(C)cc(-n2nccc2-c2cnc3[nH]c(=N)ccc3c2)c1	2325864938	GIAJBRKJWCAWOX-UHFFFAOYSA-N	315.380	3.512	0	50	DHAA	
CCC(=O)c1ccccc1NN1c2ccccc2C(=O)[C@@]1(C)OC	249650	WZIJZEJPGXTRIN-LJQANCHMSA-N	324.380	3.672	0	50	DHAA	
CCc1cc(=O)oc2c(C)c(OC(=O)c3ccccc3)ccc12	307343	UZMIPJNEHMWPEZ-UHFFFAOYSA-N	308.333	3.883	0	50	DHAA	
O=C(Nc1ccccc1N1CCCCC1)c1ccc2c(c1)OCO2	587098	AZRJESBSCZGCCW-UHFFFAOYSA-N	324.380	3.658	0	50	DHAA	
COc1ccc(C(C)(C)C)cc1NC(=O)c1c(C)noc1C	1055348	HOFZBEATRCYGFE-UHFFFAOYSA-N	302.374	3.850	0	50	DHAA	
CC(C)(C)NCCCCOc1ccccc1Br	2901136	BBCYFHSKBHGTHS-UHFFFAOYSA-N	300.240	3.996	0	50	DHAA	
COc1cccc(OCCOCCOc2ccccc2Cl)c1	2984909	JRSNSMGTDHHMSG-UHFFFAOYSA-N	322.788	3.823	0	50	DHAA	
Cc1ccc(C(=O)COC(=O)c2ccccc2S)cc1C	4480265	MUUDSACNBYWHTH-UHFFFAOYSA-N	300.379	3.632	0	50	DHAA	
O=Cc1ccc(Sc2nnc(-c3ccc(Cl)cc3)o2)o1	4811099	OQHUFIJBUCGCSS-UHFFFAOYSA-N	306.730	3.947	0	50	DHAA	
C[C@H](NC(=O)CNC1CCCCC1)C12CC3CC(CC(C3)C1)C2	5043844	AMLFHDHDSKVWOZ-KMYSJOAASA-N	318.505	3.630	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCSc2nc(C)cc(=O)[nH]2)c1	5052314	XZAODNDJSWODMK-UHFFFAOYSA-N	318.442	3.681	0	50	DHAA	
O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1ccncc1	6329880	GFEVWWLBCAYUJP-UHFFFAOYSA-N	317.320	3.736	0	50	DHAA	
Cc1sc(NC(=O)C[C@@H](C)CC(=O)O)nc1-c1ccccc1	6527593	ARILFEDMZPOJOX-SNVBAGLBSA-N	318.398	3.558	0	50	DHAA	
Cc1ccc(C(=O)NC2CCCC2)cc1NC(=O)c1ccco1	6702445	NTXRCHIKSMLJEC-UHFFFAOYSA-N	312.369	3.513	0	50	DHAA	
OCCCc1nc2ccccc2n1Cc1cccc(Cl)c1	13018307	BMILHXMNBKTUAH-UHFFFAOYSA-N	300.789	3.663	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1C	31112465	FIUPEIKIULFUPU-UHFFFAOYSA-N	310.397	3.915	0	50	DHAA	
FC(F)(F)c1ccccc1-n1nc(C2CC2)nc1[C@@H]1CCOC1	65408499	RCHBVVASYRFYFS-LLVKDONJSA-N	323.318	3.667	0	50	DHAA	
Nc1ncccc1CN1CCC[C@@H](CCc2ccc(F)cc2)C1	71551695	NERBWHXUYYEAJS-INIZCTEOSA-N	313.420	3.648	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)C(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2	72436413	MLTQZWDDSLTLRC-PVAVHDDUSA-N	322.408	3.902	0	50	DHAA	
CCCOc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O	91270664	PNRFQFFADCPFCL-GASCZTMLSA-N	313.397	3.711	0	50	DHAA	
COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C)c1OC	95529421	AAWATGOYNNFEKV-LJQANCHMSA-N	322.408	3.762	0	50	DHAA	
FC(F)Oc1ccccc1CN1CCCC2(CCNCC2)CC1	97259289	PFCCZZCBJFTWGT-UHFFFAOYSA-N	324.415	3.644	0	50	DHAA	
O=[S@](Cc1nnc(-c2ccccc2)s1)c1cccc(F)c1	163656687	NOPRXZBXZQWBFU-NRFANRHFSA-N	318.398	3.652	0	50	DHAA	
Brc1ccc(OC2CCN(C3CCC3)CC2)cc1	214108949	FGNWLGIKFAWLEY-UHFFFAOYSA-N	310.235	3.845	0	50	DHAA	
O=C(CCOCC(F)F)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2	241231232	KTFJJKBIPRJVRW-HZPDHXFCSA-N	321.367	3.505	0	50	DHAA	
Cc1n[nH]cc1CN(C)C(=O)[C@]1(c2ccccc2)CC12CCCC2	252482423	DEYSSWJKOFAYDB-HXUWFJFHSA-N	323.440	3.579	0	50	DHAA	
C[C@@H](c1ncc(C(C)(C)C)o1)N1CC[C@H](Oc2ccccn2)C1	268640090	DJHACGIUWWXMFB-KBPBESRZSA-N	315.417	3.581	0	50	DHAA	
CCc1nnc(CN2CCC(c3ccnc4ccccc34)CC2)o1	408522953	FJKFEZACMQFLPQ-UHFFFAOYSA-N	322.412	3.560	0	50	DHAA	
Cc1cc(N[C@H]2CCCc3cn(C(C)C)nc32)nc(C2CC2)n1	780764808	JOGNHKPHSXRIAG-HNNXBMFYSA-N	311.433	3.929	0	50	DHAA	
c1ccc2sc(CN(C[C@@H]3C[C@H]4CC[C@H]3O4)C3CC3)nc2c1	932397839	YLCXTAYECLNERQ-JGGQBBKZSA-N	314.454	3.828	0	50	DHAA	
CCCc1ccc(S(=O)(=O)N[C@]2(C)CCCC[C@H]2C)cc1	1475366649	IJKAREDNMHEHMZ-RHSMWYFYSA-N	309.475	3.886	0	50	DHAA	
COc1cc(Cl)cc2cc(C(=O)N3C[C@H]4C[C@]4(C)C3)oc12	1772806330	WQMMURRMMSTLPK-QLJPJBMISA-N	305.761	3.577	0	50	DHAA	
C[C@H](CN1CCC(Cc2ccc(O)nc2)CC1)c1ccccc1	1857673445	IWDPHSRQQNRIIT-MRXNPFEDSA-N	310.441	3.845	0	50	DHAA	
C[C@@H](NC(=O)c1cccc2[nH]ccc12)c1ccc2nc[nH]c2c1	1875349910	SHKPGMIOZZTFAK-LLVKDONJSA-N	304.353	3.535	0	50	DHAA	
CC(C)(C)c1cncc(C(=O)NOc2ccccc2Cl)c1	2325781417	NMJCYMNWWRYHQB-UHFFFAOYSA-N	304.777	3.756	0	50	DHAA	
Fc1ccc(CCN2CC[C@H](n3cc4ccccc4n3)C2)cc1	2325856386	NLKUHBNEZRPCCP-SFHVURJKSA-N	309.388	3.665	0	50	DHAA	
O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccccc1F	274023	OEDZBMOMZIGSEK-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
CCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1	363701	DHGQMAKBIAQBNJ-UHFFFAOYSA-N	319.430	3.512	0	50	DHAA	
c1ccc(CN2CCC(N3CCc4ccccc4C3)CC2)cc1	1229325	UAFBGDLXUIBTFM-UHFFFAOYSA-N	306.453	3.709	0	50	DHAA	
CCO[P@](=O)(O)[C@H](Oc1ccccc1O)c1ccccc1	2479096	HUMJAVWEOUTXCZ-HNNXBMFYSA-N	308.270	3.692	0	50	DHAA	
C[C@H]1CCCN(CCC(=O)c2ccc(Br)cc2)C1	2882016	LTVWWXITZWRJJV-LBPRGKRZSA-N	310.235	3.754	0	50	DHAA	
Nc1c(-c2ccccc2)cnn1-c1ccc(Br)cc1	4807284	NOOXXEXCEOWSMC-UHFFFAOYSA-N	314.186	3.884	0	50	DHAA	
O=C1c2cccc3c(O)ccc(c23)C(=O)N1c1ccc(Cl)cc1	5731263	AJLGIQNNYJFJPV-UHFFFAOYSA-N	323.735	3.999	0	50	DHAA	
CCN1C(=O)/C(=C/Nc2ccccc2)N(c2ccccc2)C1=S	6519934	HGTDVAXKOZASRK-SSZFMOIBSA-N	323.421	3.594	0	50	DHAA	
COCc1ccc(CN2Cc3cc(Cl)ccc3O[C@@H](C)C2)o1	12078154	CIONRGRYUUHCSV-LBPRGKRZSA-N	321.804	3.863	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(C(=O)c3ccoc3)C2)c1	12705912	HEVJUPKRLIUSBR-MRXNPFEDSA-N	313.397	3.773	0	50	DHAA	
CCC(=O)[C@@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1	12753954	RYCWXSYFEHHOSF-CYBMUJFWSA-N	318.442	3.903	0	50	DHAA	
COCCOc1ccc(Cl)cc1-c1nc2ccccc2[nH]1	13229675	WTRDDOHONIBPSQ-UHFFFAOYSA-N	302.761	3.909	0	50	DHAA	
CC(=O)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2	15252725	SAGXNMAORPXGSC-NZSAHSFTSA-N	316.397	3.690	0	50	DHAA	biogenic
Cc1cc(C)c(CN[C@@H](C)CCCC(C)(C)O)c(C)c1CO	32523831	FTONZKWGRJWDKV-HNNXBMFYSA-N	307.478	3.523	0	50	DHAA	
Fc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1	55542950	ZHKJDWWPXPMBQV-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)CCc2ccc3c(c2)OCO3)cc1	67604975	ZAUOTPBZXRZPPC-AWEZNQCLSA-N	311.381	3.534	0	50	DHAA	
Cc1nc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)no1	72149652	SMNZCLMQVLMJDG-CYBMUJFWSA-N	321.371	3.501	0	50	DHAA	
Cc1occc1C(=O)N1CCC[C@@H](COc2ccc(F)cc2)C1	77470834	JJBAFKZQINYNLX-CQSZACIVSA-N	317.360	3.658	0	50	DHAA	
CC1=CC(C)(C)NC(=S)N1c1ccc(Br)cc1	101077376	XIFWGXVLXMTXKG-UHFFFAOYSA-N	311.248	3.826	0	50	DHAA	
CC[C@@H](Sc1nnc(-c2cnccn2)n1C)c1ccccc1	122986312	NWMHWXLZFLVDDJ-CQSZACIVSA-N	311.414	3.516	0	50	DHAA	
CCC[C@@]1(COC)CCCN1C(=O)Nc1c(F)cccc1F	194545679	KYSDLORJVZNJDG-INIZCTEOSA-N	312.360	3.778	0	50	DHAA	
C[C@@H]1CC[C@@H](C)N1[C@H]1CCCN(C(=O)Nc2ccccc2)C1	239869304	CYAZDZCKJXCXFN-INMHGKMJSA-N	301.434	3.556	0	50	DHAA	
Cc1nc2ccccc2n1CCCNc1nnc(C(F)F)s1	268565494	FTSZRSUVMYDXAP-UHFFFAOYSA-N	323.372	3.636	0	50	DHAA	
O=C(Nc1ccc2ccccc2n1)c1ccncc1C(F)(F)F	328589425	FJDMNWDHANVYNS-UHFFFAOYSA-N	317.270	3.901	0	50	DHAA	
C[C@]1(C(=N)O)CCCCN1Cc1ccc(-c2ncco2)cc1F	332423434	ALXSOWZHIULNGI-QGZVFWFLSA-N	317.364	3.761	0	50	DHAA	
C=Cc1ccc(C(=O)N(C)[C@H]2CCN(Cc3ccccc3)C2)cc1	341537250	DFDSVCBOZRNLDG-FQEVSTJZSA-N	320.436	3.676	0	50	DHAA	
Cc1ccc2c(c1)CN(Cc1csc(C3CC3)n1)CCO2	352813817	CTHTUNJCXYKZMM-UHFFFAOYSA-N	300.427	3.724	0	50	DHAA	
C[C@@H](NC[C@@H](CO)Cc1c(F)cccc1Cl)c1ccco1	483826938	YHEXABLAAWTLBS-NEPJUHHUSA-N	311.784	3.574	0	50	DHAA	
CC1(CCc2nc(-c3ccc(-c4ccncc4)nc3O)no2)CC1	904158195	KZTTVESMEKUMHO-UHFFFAOYSA-N	322.368	3.632	0	50	DHAA	
Cc1cc(C(=O)Nc2ccnn2[C@@H](C)c2ccccc2)cc(C)n1	1529150790	AQLQFTZNMQFNIH-HNNXBMFYSA-N	320.396	3.757	0	50	DHAA	
Cc1ccc(-c2noc([C@@H]3C[C@H]4CCCCN4C3)n2)c(F)c1	1875274958	GVXYSDZVPOSOQJ-CHWSQXEVSA-N	301.365	3.526	0	50	DHAA	
c1ccc([C@H](CCc2cccnc2)NCc2cccnc2)cc1	1875330765	BMJNRTSVNXTNFW-FQEVSTJZSA-N	303.409	3.940	0	50	DHAA	
CC(C)c1ccc(-c2noc(COC[C@H]3CCCCO3)n2)cc1	1875354444	WAOFSKYJCWJRJJ-MRXNPFEDSA-N	316.401	3.946	0	50	DHAA	
CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21	2085	MWGWTOPCKLQYEU-UHFFFAOYSA-N	300.814	3.955	0	50	DHAA	in-man
CCOC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1	123220	JTJUVXPRZUGBSK-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
COc1ccc(CNc2cc(C)cc(C)c2)c(OC)c1OC	263078	GZWQJMHFKJMEFV-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
Cc1cc(OCC(=O)NCc2ccc(F)cc2)cc(C)c1Cl	318838	UDIUZQYIQBVCES-UHFFFAOYSA-N	321.779	3.791	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)NC2CCCCCC2)c1	466339	KDLCMMKHXUBPGU-UHFFFAOYSA-N	302.418	3.734	0	50	DHAA	
CC[C@@H]1CCc2nc3sc(C(=O)NC(C)C)c(N)c3cc2C1	522833	RUALRPSPXYYOMB-SNVBAGLBSA-N	317.458	3.532	0	50	DHAA	
COc1cccc(CNC(=S)Nc2ccc(C)cc2C)c1	540507	LTZGJBUXRKFURK-UHFFFAOYSA-N	300.427	3.799	0	50	DHAA	
O=C(O)c1cc(Br)cc(Br)c1Cl	1732300	AXIYETPARSBPQM-UHFFFAOYSA-N	314.360	3.563	0	50	DHAA	
Cc1nnc(SCC(=O)c2cc(C)n(C3CC3)c2C)s1	3389310	WZNWRZQLPLCMCH-UHFFFAOYSA-N	307.444	3.575	0	50	DHAA	
CCCCOc1ccc(C(=O)NCc2ccc(OC)cc2)cc1	3461557	QKTBWMJSUJYSGF-UHFFFAOYSA-N	313.397	3.804	0	50	DHAA	
CCCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2	4123911	TXCZRVHVFVKPHK-UHFFFAOYSA-N	316.430	3.971	0	50	DHAA	
Cc1cccc(-c2nc3n(n2)C(=O)C[C@H](c2ccco2)S3)c1	4268685	ORQRNSBWLNWSPD-CYBMUJFWSA-N	311.366	3.724	0	50	DHAA	
COc1cccc(C=O)c1OCCCCN1C[C@@H](C)C[C@@H](C)C1	4842390	AKJFEVXBGULWHZ-IYBDPMFKSA-N	319.445	3.645	0	50	DHAA	
O=C(CCCC(=O)NC1CCCCCC1)NC1CCCCCC1	4904290	KRNAOWXWZFCEJK-UHFFFAOYSA-N	322.493	3.835	0	50	DHAA	
Clc1cc(Cl)cc([C@@H](c2ccccc2)N2CCNCC2)c1	19850785	NKUCMZXLDJSIKD-QGZVFWFLSA-N	321.251	3.988	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccccc1-c1nc(-c2ccco2)no1	22463001	UDSAGLBEWAZHKC-UHFFFAOYSA-N	311.341	3.981	0	50	DHAA	
O=S(=O)(c1ccccc1)N1CCC[C@H]1c1ccc(Cl)cc1	28043345	OBQGFKZKOZCQEZ-INIZCTEOSA-N	321.829	3.866	0	50	DHAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4cccc(F)c4)cn1c23	33089084	QGFGVBFOQBPJEJ-LLVKDONJSA-N	322.339	3.510	0	50	DHAA	
On1ncc(C2CCNCC2)c1-c1cccc(-c2ccccc2)c1	49071538	UHEYIOPHTBWBQN-UHFFFAOYSA-N	319.408	3.921	0	50	DHAA	in-vitro
C/C=C(\C)CN(C)C[C@H]1CCCN(CCc2ccc(F)cc2)C1	55244599	KGPUHCLMFGISRW-LJLHSHTESA-N	318.480	3.978	0	50	DHAA	
COc1ccccc1Oc1ncccc1CNCc1ccncc1	64157691	MUDPVQVXNSAJKG-UHFFFAOYSA-N	321.380	3.567	0	50	DHAA	
Cc1cccnc1CN(C)Cc1ccccc1OC(F)(F)F	93158041	OQKQFASMGMIYPU-UHFFFAOYSA-N	310.319	3.921	0	50	DHAA	
CC[C@H](NC[C@H](O)c1ccccc1F)c1ccc(F)cc1F	130373062	MWELWMJMQZJCNC-IRXDYDNUSA-N	309.331	3.878	0	50	DHAA	
C[C@@H](NCc1ccc2cn[nH]c2c1)c1ccccc1-n1cccn1	151808543	ASWXTKYMBDTQOB-CQSZACIVSA-N	317.396	3.599	0	50	DHAA	
COc1ccccc1-c1nnc(CN[C@@H]2CCC[C@H](C)[C@H]2C)o1	163014715	VKHCNQVUEUZTGC-GZBFAFLISA-N	315.417	3.660	0	50	DHAA	
FC(F)(F)C(Oc1cncc(Br)c1)C(F)(F)F	169725540	LEGARJXDTZOSCP-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
CCC[C@@H]1CCCN(Cc2cc(-c3cnn(C)c3C)no2)CC1	170596950	ILVCOLYTSPUCFQ-OAHLLOKOSA-N	316.449	3.786	0	50	DHAA	
COc1cc(CNc2ccc3ccn(C)c3c2)cc2c1OCCO2	170604047	ODKKMIXQAQYPJT-UHFFFAOYSA-N	324.380	3.570	0	50	DHAA	
C[C@H](NC(=O)NCc1ccncc1)c1cc2cc(F)ccc2o1	225619216	GDXHMLSAPCRRHX-NSHDSACASA-N	313.332	3.527	0	50	DHAA	
O=C([C@@H]1CCCC(F)(F)C1)N1CCC(OC2CCCC2)CC1	253397500	YYPMUJPRYJTHPE-CYBMUJFWSA-N	315.404	3.762	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@@H](C)c3cccc(O)c32)nn1C(C)C	331942713	GTGHMFZNRBBBFC-GFCCVEGCSA-N	313.401	3.632	0	50	DHAA	
Cc1cc([C@@H](C)NC(=O)c2ccsc2CC(=O)O)c(C)s1	379258796	GMBMRYUDKGJBLP-SECBINFHSA-N	323.439	3.545	0	50	DHAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@H](N)c1ccc2ccccc2c1	406894831	ITQIZTZWTUFJGK-WBMJQRKESA-N	300.402	3.753	0	50	DHAA	
Cc1cc(-c2ccc(C(=O)NCCN3CCCC3)cc2)cs1	534638556	BCKUBYGCAQGUNZ-UHFFFAOYSA-N	314.454	3.549	0	50	DHAA	
CN(CCCn1cccn1)c1nc(-c2ccc(F)cc2)cs1	670470016	OQDSIIFJHDELFI-UHFFFAOYSA-N	316.405	3.672	0	50	DHAA	
CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@@H]1CC=CCC1	1506418002	DHDXRTVWJWIZKE-LLVKDONJSA-N	303.793	3.531	0	50	DHAA	
O[C@H]1CN(C2CCCCCC2)C[C@H]1Cc1ccnc2ccccc12	1616079971	KPMKUQFJKDLELD-UTKZUKDTSA-N	324.468	3.793	0	50	DHAA	
C[C@@]12C[C@H]1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2	1772811496	XONMUAWNTNIUPC-RXVVDRJESA-N	321.420	3.677	0	50	DHAA	
O=C(N[C@@H]1CC2CCC1CC2)N1CC[C@H]1c1ccccc1F	2325744762	XQSLCAUUUNXOKD-YCUKKYJWSA-N	302.393	3.861	0	50	DHAA	
CC(C)(C)Oc1ccc(CNCc2cccn3ccnc23)cc1	2325777544	JXCFNPLOEFCDIA-UHFFFAOYSA-N	309.413	3.801	0	50	DHAA	
CCCC[C@H](C)N(CCCC)C(=O)c1ccn2ccnc2n1	2325784788	JHORSGDXIQXDSL-AWEZNQCLSA-N	302.422	3.550	0	50	DHAA	
CCOc1ccccc1NC(=O)c1c(N)sc2c1CCCC2	130396	IFDBDLGLZAQYLV-UHFFFAOYSA-N	316.426	3.860	0	50	DHAA	
O=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1C1CCCCC1	210928	SPHWHUUORWKFGS-NRFANRHFSA-N	321.420	3.863	0	50	DHAA	
Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1Cl	384529	OUAYFCMOTOVLBM-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
O=C(Cc1ccccc1)NC1(Cc2ccc(O)cc2)CCCCC1	447864	JBCVTIHKSROBSC-UHFFFAOYSA-N	323.436	3.997	0	50	DHAA	
O=C(COC(=O)[C@H]1C=CCCC1)c1ccc(Br)cc1	448530	CATWLMSASIDGPX-LBPRGKRZSA-N	323.186	3.531	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)c(C)c1	451995	OPSMEXGXQOGOLS-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
Cc1c(C)c2ccc(OC(=O)c3ccccc3)c(C)c2oc1=O	859877	TWPPNYRUNSOEJJ-UHFFFAOYSA-N	308.333	3.937	0	50	DHAA	
COc1cc(N[C@H](C)CCCNC(C)C)c2ncccc2c1	1873650	FXVNYPZBTGPKQO-CQSZACIVSA-N	301.434	3.822	0	50	DHAA	
COc1cc(C)ccc1OCC(=O)Nc1ccc(C)cc1Cl	3354725	XHQAKPOQAJQFDD-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
O=C1Nc2ccc(Br)cc2[C@@H]1Cc1ccccc1F	4841032	ZUIDXENKQIXGAX-LBPRGKRZSA-N	320.161	3.867	0	50	DHAA	
Cc1cc(C)n(C(=O)/C=C/c2ccc(Br)cc2)n1	4893833	HUDIJQQURRDAFG-VMPITWQZSA-N	305.175	3.616	0	50	DHAA	
Cc1nc(NCc2c(F)cccc2F)sc1-c1ccn(C)n1	12281783	NPEQCWSKVOWVIP-UHFFFAOYSA-N	320.368	3.742	0	50	DHAA	
CCCNC(=O)N(Cc1cccnc1)Cc1cccc2[nH]ccc12	12652635	MALWJQDGFLWTSP-UHFFFAOYSA-N	322.412	3.685	0	50	DHAA	
Cc1cc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)no1	13744998	SRGSIDNPBRBEBP-NSHDSACASA-N	308.765	3.659	0	50	DHAA	
OC[C@@H]1CCCCN1Cc1cccc(OCc2ccccc2)c1	23281783	YETALOLVHXGFBT-IBGZPJMESA-N	311.425	3.612	0	50	DHAA	
Cc1ccc(OCCCCCCN2CCOCC2)c(Cl)c1	23634797	BGUBKFCFFRJKCT-UHFFFAOYSA-N	311.853	3.920	0	50	DHAA	
CC(=O)Nc1ccc(-c2nc(C3CC3)nn2-c2ccccc2)cc1	65527110	BNKZNURBXIELBA-UHFFFAOYSA-N	318.380	3.770	0	50	DHAA	
C[C@@H](Cn1cccn1)NCc1nc2cc(C(C)(C)C)ccc2o1	67788309	HZAIDJCCFOZIJJ-ZDUSSCGKSA-N	312.417	3.500	0	50	DHAA	
Oc1ccc(-c2nccn2C[C@@H](O)c2ccccc2)cc1Cl	82096793	QCSXBPDVQUVYAV-MRXNPFEDSA-N	314.772	3.643	0	50	DHAA	
Cc1ccc2nc(C)c(C)c(C(=O)N3CCC4(CCO4)CC3)c2c1	95503867	VTJWBFVBYMDKKA-UHFFFAOYSA-N	324.424	3.555	0	50	DHAA	
CCCOc1ccc(-c2nc([C@H]3CCOC3)no2)cc1Cl	96140874	OJOMYOCQJPYFFK-NSHDSACASA-N	308.765	3.683	0	50	DHAA	
O=C(CCc1n[nH]c2c1CCCC2)N1CCC[C@@H]1c1ccccc1	97785495	DXYILINEKYVMAZ-LJQANCHMSA-N	323.440	3.585	0	50	DHAA	
COc1ccccc1-c1cc(O)n(-c2nc3ccccc3s2)n1	100134580	HDWXXVAVOSCSMA-UHFFFAOYSA-N	323.377	3.863	0	50	DHAA	
C[C@@H](c1ccncc1)N(C)Cc1ccc(Oc2cnccn2)cc1	183708799	WLQRPQPEHWADRZ-HNNXBMFYSA-N	320.396	3.857	0	50	DHAA	
CC(C)C[C@@H](NC(=O)CCOc1ccccc1)c1cccnc1	223483177	HWXPKAMIFMQBHE-GOSISDBHSA-N	312.413	3.754	0	50	DHAA	
COc1ccc(Cl)cc1CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	237090723	IKKYFKDEDACPDU-CQDKDKBSSA-N	323.820	3.566	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(Br)c(Cl)n1	242722734	XSXHEILWGFHVGC-UHFFFAOYSA-N	307.575	3.845	0	50	DHAA	
CSCC1CCN(Cc2cn(C)nc2-c2ccccc2)CC1	244685616	ITNQCCVCBIJFPX-UHFFFAOYSA-N	315.486	3.662	0	50	DHAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc(Cl)cc1)OC[C@]32C	252429470	SDMJHDVEKJYDPV-KLWIRTJPSA-N	305.805	3.874	0	50	DHAA	
CCOc1ccccc1NC(=O)CN1CC[C@H]2CCCC[C@H]2C1	252444227	WLKDIYJMYUEKKD-CVEARBPZSA-N	316.445	3.536	0	50	DHAA	
CCOc1ccc(Cl)cc1CN(C)Cc1cncn1C1CC1	252490414	KSXGJEXXAZEWIK-UHFFFAOYSA-N	319.836	3.902	0	50	DHAA	
CCC(CC)n1nc(C)cc1C(=O)N1C[C@@H]2CCCCC[C@H]21	252527531	CUPFPULXTITWIA-GOEBONIOSA-N	303.450	3.957	0	50	DHAA	
Cc1nccn1C[C@@H]1CCCN1Cc1cc(-c2ccccc2)on1	284950486	JBNYXUUGYQFKQL-SFHVURJKSA-N	322.412	3.511	0	50	DHAA	
C[C@@H](NC(=O)N1CCC=C(c2ccccc2)C1)c1cccc(O)c1	288528287	PPBJMWBFGBGARZ-OAHLLOKOSA-N	322.408	3.952	0	50	DHAA	
CCN(C(=O)c1ccc2[nH]ccc2c1)[C@@H]1CCOC(C)(C)C1	291716873	VRFLPXHWLPWAAO-OAHLLOKOSA-N	300.402	3.588	0	50	DHAA	
O=C(CSCc1ccncc1)N1CCC[C@@H]1c1cccs1	298930932	BYZUBQUWSHQWFD-CQSZACIVSA-N	318.467	3.740	0	50	DHAA	
CC(=O)N(C1CCC1)[C@@H]1CCCN(C[C@@H]2CC=CCC2)CC1	328632928	LPAJUDSVQLGTHT-IEBWSBKVSA-N	304.478	3.598	0	50	DHAA	
Cc1cc2occ(C(=O)NC[C@@H]3CCC[C@@H](C)O3)c2cc1C	618582783	RYXXPHQOWNMJDX-KGLIPLIRSA-N	301.386	3.737	0	50	DHAA	
Clc1ccc(-c2noc(CN[C@@H]3CCC[C@H]4C[C@@H]43)n2)cc1	646093944	NUZHPPVIZPLNDT-FPMFFAJLSA-N	303.793	3.668	0	50	DHAA	
COc1ccccc1CNC(=N)NCC[C@@H](C)c1ccccc1	848998847	CDELDRSMJYXDNM-OAHLLOKOSA-N	311.429	3.503	0	50	DHAA	
Cc1cc(=NC(=O)[C@@H]2CCOC3(CCCC3)C2)c2ccccc2[nH]1	906360654	VVHJGAJGACQDSF-OAHLLOKOSA-N	324.424	3.643	0	50	DHAA	
C[C@@H](O)CCCN[C@@H](c1ccc(Cl)cc1)c1ccccn1	926315273	PKQYJTMXJBBPDS-DYVFJYSZSA-N	304.821	3.575	0	50	DHAA	
Cc1conc1CNC(=O)N(C)[C@@H](C)c1ccc(Cl)cc1	1209029809	ASFSJANOBAFFDU-NSHDSACASA-N	307.781	3.539	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2ccccn2)C[C@@H](c2ccccc2)O1	1529162097	VLESZTYMCUHDBR-ZWKOTPCHSA-N	324.424	3.710	0	50	DHAA	
CC[C@@H]1C[C@@H](c2nc(-c3ccc(-n4ccnc4)cc3)no2)CCO1	1616037577	DDYQMQHUOWCBKE-GOEBONIOSA-N	324.384	3.595	0	50	DHAA	
Cc1ccc(F)c(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)c1	1704298884	ODXHCUMBRLQQHS-LVYXFOGZSA-N	304.453	3.685	0	50	DHAA	
c1cn(-c2ccc(-c3nccn3CC[C@H]3CCCOC3)cc2)cn1	1857673295	NEMUFGMJFWDBKP-MRXNPFEDSA-N	322.412	3.553	0	50	DHAA	
Cn1ccc(CSCc2ccnn2C2CCCCC2)cc1=O	1875304583	OIMPKIJCJPTFEO-UHFFFAOYSA-N	317.458	3.520	0	50	DHAA	
C[C@H]1CN(C(=O)Cc2ccc(F)c(Cl)c2F)c2cnccc21	2325798165	RMZLABSQCKRZFG-VIFPVBQESA-N	322.742	3.706	0	50	DHAA	
CSC(C)(C)CCN(CCc1ccccc1)[C@@H]1CCOC1	2325870052	HSWBEOALTFJMLQ-QGZVFWFLSA-N	307.503	3.852	0	50	DHAA	
CC(C)=CCN1CCC[C@@]12CCCN(c1ccc(C)cc1)C2=O	2356166131	VWPYIARHARVLPE-FQEVSTJZSA-N	312.457	3.923	0	50	DHAA	
Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3ccccc3)ccc12	150842	LAZNUEBBRKNKGD-ZDUSSCGKSA-N	323.348	3.507	0	50	DHAA	
Nc1nc2ccccc2n1CCOc1cccc2ccccc12	274938	JMARFCPBUSSFJB-UHFFFAOYSA-N	303.365	3.851	0	50	DHAA	
CSc1nc2sc3c(c2c(=O)n1C)CC[C@H](C(C)(C)C)C3	315143	MZNPATVWMFZSHC-VIFPVBQESA-N	322.499	3.868	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1Cl	361108	KHWNRZIMAZOKST-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1F)c1ccccc1	451317	LCEYPGBGZPDJJG-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
CCCCCCNC(=O)C(=O)Nc1ccc(CCCC)cc1	2851016	GBEZFUPTZCGPEJ-UHFFFAOYSA-N	304.434	3.664	0	50	DHAA	
CCCN1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1	13324182	VQDGYZXQIFQIIZ-UHFFFAOYSA-N	308.425	3.521	0	50	DHAA	
CCc1cccc(CC)c1NS(=O)(=O)Cc1ccccc1F	16578459	NWTVVDPQLCFDCX-UHFFFAOYSA-N	321.417	3.892	0	50	DHAA	
Cc1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1	18068338	WVLTUTMWAHZDTN-UHFFFAOYSA-N	315.380	3.927	0	50	DHAA	
Cc1ccccc1NC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C	33088825	FOGPPZXMWCAVLD-ZDUSSCGKSA-N	318.376	3.679	0	50	DHAA	
COc1ccc(-c2nc(Cn3ccnc3C)c(C)o2)c(C)c1C	67842876	XPFMJCUOYOXJSE-UHFFFAOYSA-N	311.385	3.829	0	50	DHAA	
Cc1ccsc1-c1nccn1Cc1ccc(C(=O)O)s1	71749001	HMKXYVZAVYMCGT-UHFFFAOYSA-N	304.396	3.728	0	50	DHAA	
CCCCc1nccc(-c2ccc(OCC)c(C(=O)O)c2)n1	71762249	BQVWTNKSGKXOGH-UHFFFAOYSA-N	300.358	3.583	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1ccc2ccn(C)c2c1	95520097	VCNUJHUVBMKFSG-INIZCTEOSA-N	323.396	3.760	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1c[nH]c2ncccc12	120616988	VKGKOHVNDUPZGC-RHSMWYFYSA-N	319.408	3.510	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)Nc1cccc(N(C)C)c1C	122361749	LNVLGQMFPLOFHD-UHFFFAOYSA-N	314.389	3.879	0	50	DHAA	
CC(C)c1nccn1Cc1cccc(C(=O)NCc2ccco2)c1	123654605	YADQMRXGBZICBK-UHFFFAOYSA-N	323.396	3.578	0	50	DHAA	
C[C@@H]1CSC(S[C@@H]2CCCN(c3ccccc3F)C2=O)=N1	155563496	ZRQVLLCSFPZSGK-ZWNOBZJWSA-N	324.446	3.546	0	50	DHAA	
O=C(CCC1CCNCC1)Nc1cc(C2CCCCCC2)[nH]n1	155667292	YBAMSXZEBJADFT-UHFFFAOYSA-N	318.465	3.566	0	50	DHAA	
C[C@@H](NC1CCC2(CC1)C(=O)Nc1ccccc12)c1cccnc1	158557236	ONNZPZYNTRJBPK-PCVOSPCESA-N	321.424	3.565	0	50	DHAA	
O=C(NO[C@@H]1CCCCO1)NC1(c2ccccc2)CCCCC1	163288633	VSLJETVZFWLKCM-MRXNPFEDSA-N	318.417	3.603	0	50	DHAA	
CCc1cc(NC(=O)c2cc(-c3ccc(C)cc3)no2)nc(C)n1	170640491	PWLYICJKHDJWDE-UHFFFAOYSA-N	322.368	3.563	0	50	DHAA	
CN(C)[C@H]1CCCN(Cc2ncc(-c3ccccc3Cl)o2)C1	173627596	QDSCIAKHGNYXCE-ZDUSSCGKSA-N	319.836	3.521	0	50	DHAA	
O=C(Nc1ccncn1)N1CCC[C@@H]1CCC1CCCCC1	194198063	RYTZRUYBJJQMSY-OAHLLOKOSA-N	302.422	3.833	0	50	DHAA	
O=C(c1ccc(-c2ccccc2Cl)o1)N1CCC[C@@H](O)CC1	294682018	FYGNXRYYINQDCN-GFCCVEGCSA-N	319.788	3.587	0	50	DHAA	
COC(=O)c1ccc2nc(-c3coc4ccccc34)n(C)c2c1	611996864	DTHQQBDZZDNWCM-UHFFFAOYSA-N	306.321	3.773	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@H]3CCCCCN3C)ccc21	823582565	IQRSHOZLORRFDM-GOSISDBHSA-N	313.445	3.783	0	50	DHAA	
C[C@@H](NC(=O)Cn1ccnc1-c1ccccc1)C1=CCCCC1	827861517	QDCVRKDYLJVUBI-OAHLLOKOSA-N	309.413	3.555	0	50	DHAA	
OC1(CCCN[C@H](c2ccc(F)cc2)C(F)(F)F)CCC1	888098191	CWFGINCDRUMMJK-CYBMUJFWSA-N	305.315	3.714	0	50	DHAA	
c1ccc(-c2nc(Cn3ccnc3-c3cnsc3)co2)cc1	1857692413	CYAPCVXWJJYURF-UHFFFAOYSA-N	308.366	3.710	0	50	DHAA	
CC[C@H](Cc1ccccc1)NC(=O)Nc1ccc2n[nH]cc2c1	1875258704	VOKHLGQITARIME-OAHLLOKOSA-N	308.385	3.706	0	50	DHAA	
CO[C@H]1CC[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)CC1	2356160515	VYRWVVHLWWJRAG-HAQNSBGRSA-N	316.228	3.610	0	50	DHAA	
COC1(c2ccccc2)CCN(c2nccc3ncccc23)CC1	2356163651	MIIVAOMVJYYPRI-UHFFFAOYSA-N	319.408	3.772	0	50	DHAA	
O[C@@H]1CN(Cc2ccc(Cl)s2)CC[C@H]1c1ccccc1	2356165445	ITWVGKVAJDDDSM-LSDHHAIUSA-N	307.846	3.752	0	50	DHAA	
COc1ccc(C(=O)OCc2ccccc2Cl)cc1OC	149198	LSUXWTGBNDDMBH-UHFFFAOYSA-N	306.745	3.714	0	50	DHAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1	355039	VUAMWEZSKAOCGZ-NXEZZACHSA-N	314.168	3.599	0	50	DHAA	
Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1	450586	VQRIXNLEELNTLI-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
COc1ccccc1-c1n[nH]c(SCc2ccccc2F)n1	2478121	WTUZLJHVBGRLEH-UHFFFAOYSA-N	315.373	3.912	0	50	DHAA	
CC(C)(C)C(=O)NC(=S)Nc1ccc(Cl)cc1Cl	2884701	AIGWJEPLVFSDFZ-UHFFFAOYSA-N	305.230	3.853	0	50	DHAA	
CCOc1ccc(C(=O)CCC(=O)Nc2ccc(C)cc2)cc1	2982125	MFJBAECDWQQUCQ-UHFFFAOYSA-N	311.381	3.995	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)[C@H]1CCCO1	4869843	SIIIDWYBSUAGAC-QGZVFWFLSA-N	322.364	3.921	0	50	DHAA	
Cc1ccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1	4980269	WVQDMWKNUYRICD-UHFFFAOYSA-N	310.485	3.942	0	50	DHAA	
Cc1cccc(N2CCN([C@@H]3CCc4ccccc4C3)CC2)c1C	4981316	NVJASHAARYNZFK-OAQYLSRUSA-N	320.480	3.983	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](C)NC(=O)c3ccccc3C)n2)cc1	6728341	QIWLGOFNVLSZAL-CQSZACIVSA-N	321.380	3.844	0	50	DHAA	
Cc1[nH]c2c(CNC3CSCCSC3)cc(F)cc2c1C	11818263	DMIRXINIRUHDSZ-UHFFFAOYSA-N	324.490	3.862	0	50	DHAA	
O=C(O)c1ccc(Br)c(OCc2ccccc2)c1	12471588	KZTGRPMLINNFLJ-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	in-vitro
CCCCNc1cc(C)nc2cc(-c3ccccc3OC)nn12	15670916	GHBWUYSPNPKRLN-UHFFFAOYSA-N	310.401	3.925	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@@H]2c2ccccc2F)no1	21791295	BTJDXLHIVULIIG-OAHLLOKOSA-N	302.349	3.914	0	50	DHAA	
Cc1ccc(OCCN(C)Cc2ccccc2C(=O)O)c(C)c1	55153660	UGASTASUHVVFRE-UHFFFAOYSA-N	313.397	3.512	0	50	DHAA	
CC[C@@H](C)N(Cc1ccc(NC(C)=O)cc1)Cc1cccnc1	55404426	AMMBNWUKKTYDQV-OAHLLOKOSA-N	311.429	3.841	0	50	DHAA	
c1ccc(-c2nc3c(s2)CCCC3)c(CN2CCOCC2)c1	65459381	BBOWBSMRSNBQNF-UHFFFAOYSA-N	314.454	3.521	0	50	DHAA	
CCCO[C@H]1CCCN(CCC(=O)Nc2ccccc2Cl)C1	76412816	OOCYMHYGCOHHHG-AWEZNQCLSA-N	324.852	3.560	0	50	DHAA	
c1ccc(C[C@@H]2CCC[C@H]2NCc2nnc(-c3ccco3)o2)cc1	170612369	IEEZYUITRLTGHI-JKSUJKDBSA-N	323.396	3.831	0	50	DHAA	
CN(Cc1ccc(Cl)nc1)C(=O)c1ccc2c(c1)CCC=C2	170614570	IQWJVOHPCTYMKR-UHFFFAOYSA-N	312.800	3.967	0	50	DHAA	
CC(C)(C)c1nnc(NCc2ccc(OCC3CC3)cc2)o1	191528169	DEXFYFXAZHSGFH-UHFFFAOYSA-N	301.390	3.768	0	50	DHAA	
CC(CNC(=O)[C@H]1CCCCO1)(c1ccccc1)c1ccccc1	215556895	RZEATZNZNWEYPS-LJQANCHMSA-N	323.436	3.678	0	50	DHAA	
CSc1ccc(CNC[C@@H](c2ccco2)N2CCCC2)s1	225551839	YDVPEUMSFWCVQG-AWEZNQCLSA-N	322.499	3.990	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1ccc(F)cc1Cl	227221144	YCOWLQKYWAUWFK-LKTVYLICSA-N	311.784	3.697	0	50	DHAA	
O=C(CCN1CCC[C@H]1c1ccccc1)NCc1cccs1	244659860	HJZQHPKOIAEOSS-KRWDZBQOSA-N	314.454	3.592	0	50	DHAA	
NC[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1C[C@H]1c1cccc2ccccc12	246522615	RKIUBSVVHJSBES-KNTRFNDTSA-N	322.452	3.577	0	50	DHAA	
C[C@@H]1C[C@@H](CNC(=O)NCc2ccc(C3CCC3)cc2)CCO1	277091754	NTJWVXFVMXNVSU-ZBFHGGJFSA-N	316.445	3.568	0	50	DHAA	
CCN(C)C1(CNC(=O)Nc2ccccc2C2CC2)CCCC1	299796976	OWGUXHWEHFJTNP-UHFFFAOYSA-N	315.461	3.950	0	50	DHAA	
COC(=O)C[C@H]1CCCN(Cc2c(C)cc(C)cc2C)CC1	328600514	YCRLKHPHYVSJHO-KRWDZBQOSA-N	303.446	3.777	0	50	DHAA	
CCc1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)[nH]1	426618124	LEHXQUVLBYZBLT-QGZVFWFLSA-N	322.412	3.821	0	50	DHAA	
Cc1cc(C)c(C(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)s1	630163084	SZEIHLWKTQZRDG-LLVKDONJSA-N	317.410	3.880	0	50	DHAA	
Cc1nnc(CN2CC=C(c3c[nH]c4ccccc34)CC2)s1	864087544	UQMJVGILCZDMCU-UHFFFAOYSA-N	310.426	3.617	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@@H]1c1nc(-c2ccccc2F)no1	952880606	CHILYCUGLMXUMY-CYBMUJFWSA-N	317.364	3.585	0	50	DHAA	
N[C@H]1CCC[C@@H](CN(CCc2ccccc2)Cc2cccnc2)C1	1529168622	IDVVKNAZYRSLGR-CTNGQTDRSA-N	323.484	3.644	0	50	DHAA	
CCC[C@H](C)CCC[C@H](C)N[C@H]1CC[C@@H](S(C)(=O)=O)CC1	2325774003	QVQNZKUWZOINBZ-LUKYLMHMSA-N	317.539	3.927	0	50	DHAA	
Cc1csc(S(=O)(=O)Nc2cc(C(F)F)ccc2F)c1	2325840576	GVLCLHLZYQEEMA-UHFFFAOYSA-N	321.345	3.934	0	50	DHAA	
O=C(O)c1ccc(N2C[C@@H](c3ccccc3)C3(CCC3)C2)nc1	2325854514	HQPFPVLZOWFRJX-INIZCTEOSA-N	308.381	3.554	0	50	DHAA	
COc1ccccc1NC(=O)COc1ccc(Cl)c(C)c1	455436	JIHPRHBAGCITSD-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)cc1	555026	GZQIJMCSHSCYAK-GFCCVEGCSA-N	315.394	3.843	0	50	DHAA	
CCOc1cccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc12	615483	LQFXQMBEOUDGMD-UHFFFAOYSA-N	306.321	3.735	0	50	DHAA	
CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1	5671702	WHHYJWGIKHPKMX-UHFFFAOYSA-N	300.793	3.999	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@@H](CCc2cccc(F)c2)C1	12578888	ZRBJERIUXVWTMX-AWEZNQCLSA-N	318.417	3.767	0	50	DHAA	
Cc1nc(NC(=O)Nc2ccccc2)nc2c1C(=O)CC(C)(C)C2	12652504	XWYROPUNYLCDKJ-UHFFFAOYSA-N	324.384	3.584	0	50	DHAA	
O=C(O)c1sccc1Oc1ccccc1NC(=O)C1CC1	12959251	FKMZZOVHDLZEKZ-UHFFFAOYSA-N	303.339	3.587	0	50	DHAA	
Cc1c(C(=O)O)sc2ncnc(Nc3cccc(F)c3)c12	20328349	NBJSGRPQKCLFHG-UHFFFAOYSA-N	303.318	3.581	0	50	DHAA	
CN1CCC(Nc2nc3ccccc3n2Cc2ccccc2)CC1	29569567	PEXCQWULUILEAE-UHFFFAOYSA-N	320.440	3.591	0	50	DHAA	
COc1ccc(NC(=O)Cn2ccc3ccc(Cl)cc32)cc1	32103137	JMTPVMNRBOCZSK-UHFFFAOYSA-N	314.772	3.942	0	50	DHAA	
Cc1cc(-n2nc(C(C)C)nc2[C@H](O)C2CCCCC2)ccn1	65370636	HLGSYLGMSVJKEQ-MRXNPFEDSA-N	314.433	3.708	0	50	DHAA	
Clc1ccc(CN2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1	100640105	PWJHRTKTXHWEPU-OKZBNKHCSA-N	316.876	3.670	0	50	DHAA	
Cc1nc(-c2cc3c(s2)CCN(C[C@@H]2CCCO2)C3)cs1	180875981	LUUOYTAHPZIKLS-ZDUSSCGKSA-N	320.483	3.717	0	50	DHAA	
FC(F)c1ccc(CNC2CCN(c3nccs3)CC2)cc1	184990209	WSUZGAJWZBYVHD-UHFFFAOYSA-N	323.412	3.839	0	50	DHAA	
COc1cccc(CN[C@H](C)c2cccc(NC(C)=O)c2)c1F	185765466	GDYAYOHTKCXECP-GFCCVEGCSA-N	316.376	3.644	0	50	DHAA	
C[C@@H](N)[C@H]1CCCN(C(=O)c2sc3ccccc3c2Cl)C1	237378512	WNPSUPQBGBONHO-MNOVXSKESA-N	322.861	3.754	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)N1CC[C@H]2CCCC[C@H]21	252515060	GNSFEGHOVRMYIN-QBPKDAKJSA-N	322.493	3.802	0	50	DHAA	
C[C@H](NC(=O)Cc1cccc(N)c1)c1ccc2c(c1)CCCC2	261621411	AYKDIJHPAYRRJR-AWEZNQCLSA-N	308.425	3.568	0	50	DHAA	
CCOC1CC2(CCN(C[C@H](C)c3ccc(OC)cc3)C2)C1	289889100	WJYXFHCZHGHIFS-MNNVXMFVSA-N	303.446	3.690	0	50	DHAA	
CCc1nc(C)c(C(=O)Nc2cc(Cl)ccc2N(C)C)s1	354168251	WRDFGHVKNQWNSF-UHFFFAOYSA-N	323.849	3.986	0	50	DHAA	
CCN(C)C(=O)c1ccc(-c2ccc(OC)c(Cl)c2)nc1	426401809	JJFXAMXNPXJYJD-UHFFFAOYSA-N	304.777	3.503	0	50	DHAA	
C[C@@H](NC(=O)N1CC(C2CCC2)C1)C(C)(C)c1ccccc1	491980201	QVOIWCOWSFWIPX-CQSZACIVSA-N	300.446	3.794	0	50	DHAA	
CCOc1cc(NC(=O)Nc2cn(C)nc2C(F)F)ccc1C	1350278648	IEHAGILXSYRRNJ-UHFFFAOYSA-N	324.331	3.709	0	50	DHAA	
O=C(CCc1cn[nH]c1)N[C@@H](c1cccs1)C1CCCCC1	1506431598	QRASBTJFVGTTGO-QGZVFWFLSA-N	317.458	3.842	0	50	DHAA	
F[C@@H]1CCC[C@@H]1NCc1ccc(OCc2cscn2)cc1	1615599391	JAUVZXKGKFAPOR-CVEARBPZSA-N	306.406	3.702	0	50	DHAA	
Cc1nccc(N2C[C@H](C(C)(C)C)O[C@H](c3ccccc3)C2)n1	1875251248	SQBOXOPTZILSHP-DLBZAZTESA-N	311.429	3.778	0	50	DHAA	
COc1cc(Cl)c(Cl)cc1C(=O)NC[C@@H]1CC[C@@H]2C[C@H]12	1875341547	XLSGIBMVJLKXFO-UTLUCORTSA-N	314.212	3.778	0	50	DHAA	
C=CC(=O)N(Cc1c(C)nn(C(C)(C)C)c1C)[C@H](C)C(C)C	1875382031	OAPOHCNSVIGVFA-CQSZACIVSA-N	305.466	3.814	0	50	DHAA	
Cc1nc(CN2CC[C@H](c3ccccc3)CCC2=O)cs1	2356167156	UBQDLOMZUATRTG-OAHLLOKOSA-N	300.427	3.748	0	50	DHAA	
CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccco2)cc1	174099	VICLKXASKPDMNH-LLVKDONJSA-N	302.399	3.920	0	50	DHAA	
O=c1oc2c(-c3ccc(Br)cc3)cc(O)cc2s1	226281	CQRIOEIVAKXNPL-UHFFFAOYSA-N	323.167	3.990	0	50	DHAA	
O=C(Nc1cc(F)ccc1F)c1ccccc1Br	254950	NZCNSAHUYBFRAR-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
Cc1cc(C)cc(OC(=O)NC(C(F)(F)F)C(F)(F)F)c1	290397	RAMYHIHEKMXHOR-UHFFFAOYSA-N	315.213	3.885	0	50	DHAA	biogenic
COc1ccc(CCCC(=O)Nc2cc(C)ccc2OC)cc1	301730	TYOCZROTSHFDBN-UHFFFAOYSA-N	313.397	3.974	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccnc1	339543	LEEPVDBRADWUAF-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
O=C(CSc1ncccn1)Nc1ccc(Cl)cc1Cl	617731	SAJAZVMHVMUDLR-UHFFFAOYSA-N	314.197	3.514	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2csc(C)c2)cc1OC	1054776	ODSYWVXWOKWNHA-LLVKDONJSA-N	305.399	3.565	0	50	DHAA	
CNc1cc(CSC)nc(SCc2ccc(OC)cc2)n1	1383215	DXHMZTOMKQBJGG-UHFFFAOYSA-N	321.471	3.682	0	50	DHAA	
Cc1ccc(OCCOC(=O)c2sc(=S)n(C)c2C)cc1	1867536	WEZQGWBACLQUKV-UHFFFAOYSA-N	323.439	3.669	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1	2633856	ZMBRTCYCEGRNDT-UHFFFAOYSA-N	322.286	3.916	0	50	DHAA	
CCCCNc1ncc2c(n1)C[C@@H](c1cccs1)CC2=O	3766221	OGBCKWKJLPPYBK-LLVKDONJSA-N	301.415	3.663	0	50	DHAA	
COc1ccc(/C=C/c2cc(C(N)=O)c3ccccc3n2)cc1	4020567	FWAIPXIVRHNGDJ-RMKNXTFCSA-N	304.349	3.513	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCCCCC3)ccc12	6399646	WGLHGPYLINMWAG-UHFFFAOYSA-N	316.426	3.674	0	50	DHAA	
CC[C@H](c1ccccc1)c1nn2c(-c3ccccn3)nnc2s1	10312397	BKZIUTCVOZHRTC-CYBMUJFWSA-N	321.409	3.790	0	50	DHAA	
CCOc1ccc(CNC(=O)c2ccccc2SC)cc1	10448533	NHFYKDDENHNXIP-UHFFFAOYSA-N	301.411	3.737	0	50	DHAA	
CCc1ccccc1NS(=O)(=O)Cc1cccc(Cl)c1	16578851	XUPRLMXXYLKXCM-UHFFFAOYSA-N	309.818	3.844	0	50	DHAA	
Cc1ccccc1O[C@H](C)C(=O)Nc1cc(C(C)(C)C)on1	16603148	KTAHESFHYQPMIG-GFCCVEGCSA-N	302.374	3.687	0	50	DHAA	
CC[C@@H]1C(=O)N(c2nc(-c3ccc(OC)cc3)cs2)N=C1C	22108761	WKCUVBBJRSWRQK-ZDUSSCGKSA-N	315.398	3.567	0	50	DHAA	
CCN(CC)CCN(CC)Cc1ccc(Br)cc1	23281480	PHEIOAWPFAZCCX-UHFFFAOYSA-N	313.283	3.613	0	50	DHAA	
Cc1cccnc1C[C@@H](C)n1cnc2c(C)c(C)ccc2c1=O	32550994	FICCMCPZRJHOOH-CQSZACIVSA-N	307.397	3.520	0	50	DHAA	
Cc1cc(C(=O)N(C)[C@H](C)c2ccon2)c2cccc(C)c2n1	55098816	ITSYQCBPPICDMA-CYBMUJFWSA-N	309.369	3.673	0	50	DHAA	
CCc1ccccc1-c1c(-c2ccccc2)ncn1[C@H](C)C(N)=O	65528488	BXJFICFZSVVWKJ-CQSZACIVSA-N	319.408	3.826	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2cccnc2)n[nH]1	65533770	ZUBUFWZHUCJQRZ-SNVBAGLBSA-N	300.749	3.660	0	50	DHAA	
CCCN(C(=O)Nc1cccc(Cl)c1)[C@H]1CCCC[C@H]1O	72117736	IKYYMCXSPSLQHQ-LSDHHAIUSA-N	310.825	3.887	0	50	DHAA	
O=C1C[C@H](c2ccc(F)cc2F)c2cnn(C3CCCC3)c2N1	72119327	NXAMJGJFNQOFQL-CYBMUJFWSA-N	317.339	3.751	0	50	DHAA	
Cc1cccnc1-c1cc(NCc2cccnc2)nc2[nH]ccc12	72453975	GTYGJAMSFILOFE-UHFFFAOYSA-N	315.380	3.940	0	50	DHAA	
CC(C)c1ncc(C(=O)NCCCSC2CCCCC2)cn1	97553277	BKVAEYNCXKZPPO-UHFFFAOYSA-N	321.490	3.786	0	50	DHAA	
CC(C)(O)[C@H]1CCCN(Cc2ccc(C(F)(F)F)cc2F)C1	97757868	BUTXOXVVIDDAJH-ZDUSSCGKSA-N	319.342	3.827	0	50	DHAA	
CC(C)CN1CCN(C2CC(C)(C)CC(C)(C)C2)C[C@H]1CCO	104537989	QPXVVAMOSZUEPM-QGZVFWFLSA-N	324.553	3.616	0	50	DHAA	
c1ccc(C2(c3ccccc3)[C@H]3CCC[C@@]32N2CCOCC2)cc1	108531199	ZAGFOAXVNHNHOL-LEWJYISDSA-N	319.448	3.857	0	50	DHAA	
O=C(CSCc1cccs1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	240333246	FCLAPKWPJYMOOI-CSOUEMRRSA-N	321.511	3.922	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)Cc1ccc(Cl)s1	253392277	KUPLIGBKGPYBIZ-LBPRGKRZSA-N	323.849	3.648	0	50	DHAA	
C[C@@]1(C(=O)O)CCN(c2ccnc3cc(C(F)(F)F)ccc23)C1	263431905	TXNLMKVEKXWGKF-OAHLLOKOSA-N	324.302	3.555	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](c2noc([C@H](C)NC(=O)c3ccoc3)n2)C1	274066691	QKZCVMYPWYTUKB-KZVDOYCCSA-N	317.389	3.693	0	50	DHAA	
Cc1ncn(CCN[C@@H](C)CCSc2ccc(F)cc2)c1C	821164267	KLVLCEZSWXERHB-ZDUSSCGKSA-N	321.465	3.800	0	50	DHAA	
Cc1cnc(Cl)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c1	878529881	NCWBAWFVOBFXNM-CQSZACIVSA-N	300.789	3.673	0	50	DHAA	
C[C@@H](Cc1ccc(O)cc1)N(C)Cc1cc(O)ccc1Cl	1192183559	JNTQISHOKIJBOK-LBPRGKRZSA-N	305.805	3.814	0	50	DHAA	
C[C@@H]1C[C@H](C(=O)O)c2ccccc2N1C(=O)OC1CCCC1	1616039549	QYWBDANKDFIFFI-RISCZKNCSA-N	303.358	3.533	0	50	DHAA	
O=C(Nc1c[nH]nc1C(F)(F)F)[C@H]1C[C@H]1C1CCCCC1	1775984928	VBJYCXJNSYZJCY-UWVGGRQHSA-N	301.312	3.583	0	50	DHAA	
N[C@H]1Cc2ccccc2N(Cc2nc(-c3ccccc3)cs2)C1	2325857272	VSZIPPNFRAKCOP-INIZCTEOSA-N	321.449	3.700	0	50	DHAA	
CN(Cc1ccc(Cl)c(F)c1)C1=NC[C@@H](c2ccccc2)N1	2325863619	QBLDAFBGUJWJLG-INIZCTEOSA-N	317.795	3.611	0	50	DHAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1	238273	AVQRPYDXZAOFPB-NXEZZACHSA-N	316.184	3.823	0	50	DHAA	
CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccc(Cl)cc1	314962	VUWJOKDWHHFRHY-CYBMUJFWSA-N	310.850	3.619	0	50	DHAA	
Cc1ccc(C(=O)Oc2ccc(C=O)cc2Br)cc1	316793	KQZORFZPWQXGOT-UHFFFAOYSA-N	319.154	3.789	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)Cc1ccc(C)cc1	471945	ATBCQBMACKOXDJ-UHFFFAOYSA-N	310.397	3.915	0	50	DHAA	
COc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1	858662	NSGFUPOBDCEIOL-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cccs1	1002059	XLEDTXGMDUADAR-UHFFFAOYSA-N	311.410	3.862	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1	4620732	IYRIGGGYPGTKEE-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
CCCCC[C@@H](NC(=O)c1ccccc1)n1nnc2ccccc21	5308823	XFMLEPXCBZKEKB-SFHVURJKSA-N	322.412	3.940	0	50	DHAA	
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@H]1C2C[C@@H]3C1[C@@H]3C2	6116322	VZBIEBUSGOHPRM-QXTSSRKESA-N	311.469	3.652	0	50	DHAA	
COc1cc(CNC(=O)c2ccccc2F)ccc1OC(C)C	12382786	XANZKTFYDIJUHY-UHFFFAOYSA-N	317.360	3.552	0	50	DHAA	
COc1ccc(-c2n[nH]c3c2C(=O)C[C@@H](c2ccccc2)C3)cc1	12653621	DDTROEDDYLTLKB-HNNXBMFYSA-N	318.376	3.998	0	50	DHAA	
O=c1[nH]nc(CNc2ccc(C(F)(F)F)cc2)c2ccccc12	13597677	XTTWWVWVCQPMRT-UHFFFAOYSA-N	319.286	3.554	0	50	DHAA	
COc1ccc(CC[C@@H]2CCCN(C(=O)c3ccccn3)C2)cc1	15065320	PWDUMZJFZSDZLM-KRWDZBQOSA-N	324.424	3.575	0	50	DHAA	
Fc1ccc(CC[C@@H]2CCCN(Cc3c[nH]cn3)C2)c(F)c1	15072485	WGHPBRKOKWRHRE-ZDUSSCGKSA-N	305.372	3.533	0	50	DHAA	
Cc1nc(-c2cccnc2)sc1C(=O)Nc1ccccc1F	16626228	AAMRNRKDZYSTDF-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
CCc1cn[nH]c1[C@@H]1CCCN(Cc2ccc(F)cc2F)C1	19840801	APRPPOUSWLSZJH-CQSZACIVSA-N	305.372	3.630	0	50	DHAA	
CCc1ccccc1NC(=O)N1CCC[C@H]1c1ccnn1CC	21791844	PJKHSPUJFGBBJC-INIZCTEOSA-N	312.417	3.834	0	50	DHAA	
COCCn1ccc(-c2cccc(-c3ccc4c(c3)OCO4)c2)n1	23158389	UQWNUEYSHCKNLP-UHFFFAOYSA-N	322.364	3.592	0	50	DHAA	
COc1cc(-c2ncnc3scc(C)c23)cc(OC)c1OC	67789974	QQEQITCXMMXDDR-UHFFFAOYSA-N	316.382	3.693	0	50	DHAA	
COC(=O)c1ccc(CN(C)Cc2cccc3cnccc23)cc1	72411530	BVYNRPAAVHZHHA-UHFFFAOYSA-N	320.392	3.653	0	50	DHAA	
Cc1nc(Cl)cc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)n1	74941206	HTZUAHFWQVAMPM-LLVKDONJSA-N	311.813	3.553	0	50	DHAA	
CC(=O)c1cc(CN2CCC[C@@](CO)(CC=C(C)C)C2)cs1	91907153	AGYAFDWIORPLQI-GOSISDBHSA-N	321.486	3.882	0	50	DHAA	
Cc1ccnc([C@@H](Nc2nccc(-c3ccccn3)n2)C2CC2)c1	97360294	JAZOSFRYTQVHIW-SFHVURJKSA-N	317.396	3.805	0	50	DHAA	
O=C(c1noc2c1CCCCC2)N1CCC[C@H]1C1CCCC1	129368486	QJCDSRGUKRIESV-HNNXBMFYSA-N	302.418	3.738	0	50	DHAA	
Clc1ccc(-c2cc(CN3CCOCC34CCC4)on2)cc1	135501952	LVRMFVJGJZRSCI-UHFFFAOYSA-N	318.804	3.750	0	50	DHAA	
O=C(c1cccnc1)N(CCC(F)(F)F)Cc1ccccc1	170611646	CAAXWRGHIAIZPR-UHFFFAOYSA-N	308.303	3.676	0	50	DHAA	
CCOc1ccc2ccccc2c1OCc1nnc(C2CC2)n1C	185174161	GDCNXUZPHILMAK-UHFFFAOYSA-N	323.396	3.823	0	50	DHAA	
Cc1cc(C)n(-c2cccc(CN3CCC(F)(F)CC3)c2)n1	215027366	IJFFCUKEOABNMW-UHFFFAOYSA-N	305.372	3.720	0	50	DHAA	
CC(C)n1ccc2c(OCC(=O)Nc3ccc(O)cc3)cccc21	252510545	ZNLIPBZVGSDOML-UHFFFAOYSA-N	324.380	3.945	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)CCc1ccccc1N	261908795	PYBGEWNJHWCTAC-IBGZPJMESA-N	308.425	3.874	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)c1nnc([C@H]2CCO[C@@H]2C(C)(C)C)o1	299742168	IFEBWEXYHPRTDR-LQJRIPTKSA-N	319.405	3.745	0	50	DHAA	
CC[C@@H](N[C@H](CO)Cc1ccc(F)cc1)c1ccccc1F	352910827	PIYVGEPVPSFHHI-MAUKXSAKSA-N	305.368	3.609	0	50	DHAA	
CCc1ccc(OC(=O)/C=C/c2cnccn2)c(C(C)(C)C)c1	918145954	WLZXRJAYCHZXIB-VQHVLOKHSA-N	310.397	3.955	0	50	DHAA	
Cc1nn(C)cc1NC(=O)[C@H](C)SCc1ccc(Cl)cc1	1506408081	BFQWWMPKYGFXHS-NSHDSACASA-N	323.849	3.642	0	50	DHAA	
CC(C)c1nnc(N2CCC([C@H](O)c3cccs3)CC2)s1	1529160074	XTLNEWFAVHGKBG-ZDUSSCGKSA-N	323.487	3.673	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2c(C)cnn2C2CCCC2)c1	1529186117	VXBPVURYHANAGR-UHFFFAOYSA-N	313.401	3.633	0	50	DHAA	
Cc1ccsc1[C@H](CNc1cc(C(C)C)ncn1)N(C)C	1772702228	ATKNYWASOLYJLP-AWEZNQCLSA-N	304.463	3.685	0	50	DHAA	
COCCn1c(C(=O)Nc2cccc(F)c2)cc2ccccc21	1874035985	YNFIZWQBNGDUPT-UHFFFAOYSA-N	312.344	3.679	0	50	DHAA	
Cc1cc(C(=O)N(Cc2ccccc2)[C@H](C)C2CC2)cnc1O	1875321380	GWJPQXJFQZFUJT-CQSZACIVSA-N	310.397	3.537	0	50	DHAA	
c1ccc2cc(CCNCc3cccc4ccnn34)ccc2c1	2325857814	QFVGXRIQOBNZFU-UHFFFAOYSA-N	301.393	3.820	0	50	DHAA	
O=C(NCC[C@@H]1CCC[C@@H]2C[C@H]12)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3	2325880187	XYVGQFIMDCZQEW-XCBYOTJYSA-N	316.489	3.937	0	50	DHAA	
O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccco1	170840	PJDUMWAJXMKEGQ-UHFFFAOYSA-N	315.181	3.713	0	50	DHAA	
CCCC(=O)Nc1ccc2nn(-c3ccc(OCC)cc3)nc2c1	186110	CXFYMGHHYYDKOM-UHFFFAOYSA-N	324.384	3.558	0	50	DHAA	
O=C1c2cccc3cccc(c23)C(=O)N1OCc1ccccc1	276121	UIIXOCCCNFTDKB-UHFFFAOYSA-N	303.317	3.568	0	50	DHAA	
CCN(C1CCCCC1)S(=O)(=O)c1cc(C)c(C)cc1C	473339	YHTOCCSHOYKYGI-UHFFFAOYSA-N	309.475	3.955	0	50	DHAA	
O=C(Oc1ccccc1)c1ccc(COC(=O)c2ccco2)cc1	618257	YZEFWGYBHNXVKY-UHFFFAOYSA-N	322.316	3.856	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](c3c[nH]c4ccccc34)C2=O)cc1	2828389	DNXUSPRQBHFAKZ-OAHLLOKOSA-N	304.349	3.523	0	50	DHAA	
OCc1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1	4217282	CREICILGVGNQBH-UHFFFAOYSA-N	306.361	3.770	0	50	DHAA	in-vitro
Clc1ccc(OCCN2CCCC2)c(Br)c1	4845131	STJLXJHUQYPULQ-UHFFFAOYSA-N	304.615	3.577	0	50	DHAA	
Cc1ccc(C2=N/C(=C/Nc3cccc(Cl)c3)C(=O)O2)cc1	6556827	JIYGZSGPPGCQLK-XNTDXEJSSA-N	312.756	3.905	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccccc2C)cc1	12138321	DLPXXRSTSCYVIV-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
Cc1n[nH]c(C)c1CCc1nncn1-c1cccc2ccccc12	67433003	XSDSETIQZGBYDK-UHFFFAOYSA-N	317.396	3.546	0	50	DHAA	
O=C(Nc1ccccc1Br)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	101761308	RSJIBLVDPKATHW-RBJBARPLSA-N	306.203	3.680	0	50	DHAA	
c1cncc(-c2cccc(CN3CC[C@H]4OCCC[C@H]4C3)c2)c1	110701894	FWHWKMMKKANTJE-VQTJNVASSA-N	308.425	3.750	0	50	DHAA	
COc1ccccc1O[C@@H](C)CN[C@@H](C)c1ccccc1OC	129576122	XDGKRDYEOOQADE-GJZGRUSLSA-N	315.413	3.822	0	50	DHAA	
O=C(Nc1ccsc1)N1CCC[C@H]1c1ccc2c(c1)OCO2	157199852	UKZPDZDSOYPONF-ZDUSSCGKSA-N	316.382	3.846	0	50	DHAA	
COc1ccc(NC(=O)N(C)[C@@H]2CCc3ccccc32)c(C)n1	178037777	DERYCXNHLOANSA-MRXNPFEDSA-N	311.385	3.550	0	50	DHAA	
O=C1CCCN1c1ccc(NCc2sccc2Cl)nc1	192753806	ZQIYNOKYMYUJFB-UHFFFAOYSA-N	307.806	3.535	0	50	DHAA	
CC[C@@H](NC[C@@H](O)c1ccc(F)cc1)c1ccccc1OC	192931599	JBRIISIKODGLLG-IAGOWNOFSA-N	303.377	3.609	0	50	DHAA	
O=C(c1ccnnc1)N(Cc1ccccc1Cl)C1CCCC1	270612797	ZLKUEUDUHZOKKP-UHFFFAOYSA-N	315.804	3.715	0	50	DHAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1	584904403	FFPGULBUVWBTNK-AYZHRIAMSA-N	314.517	3.928	0	50	DHAA	
CCCCN(C(=O)c1ccc2nn[nH]c2c1)[C@@H]1CCC[C@@H](C)C1	647419986	WENHVNLQBGGJAN-UKRRQHHQSA-N	314.433	3.779	0	50	DHAA	
CCNCc1cc(-c2ccc(Br)c(Cl)c2)n[nH]1	725264738	RCEVFLJRKKDWEO-UHFFFAOYSA-N	314.614	3.602	0	50	DHAA	
C[C@H](NCCCNc1ccccc1)c1cc(Br)no1	888098987	SAYAYIDPCDPOFF-NSHDSACASA-N	324.222	3.590	0	50	DHAA	
CNc1ccnc(NCC[C@@H](c2ccccc2)c2ccco2)n1	1529119197	CUZLHGDVUIXEDL-HNNXBMFYSA-N	308.385	3.745	0	50	DHAA	
c1cc(CN2CCOCc3ccccc32)cc(-c2cn[nH]c2)c1	1875338576	CLLQBKBFKBFLHK-UHFFFAOYSA-N	305.381	3.614	0	50	DHAA	
C[C@@H]1CCC[C@](C(=O)O)(n2cc(-c3ccc(F)cc3)cn2)C1	1875344324	CEKNVWDYRMRCSW-PXAZEXFGSA-N	302.349	3.679	0	50	DHAA	
CC[C@]1(F)CCN(c2nc(C)c(C(=O)OC(C)(C)C)s2)C1	1875358163	MAPUVELGGQTWLY-HNNXBMFYSA-N	314.426	3.735	0	50	DHAA	
C[C@H]1C[C@@H](CO)CN(Cc2cccc3cc(Cl)ccc23)C1	2325855810	PRRSBHGZUGRQDA-UONOGXRCSA-N	303.833	3.944	0	50	DHAA	
CN1Cc2ccccc2[C@H]1CNc1nccc2ccc(F)cc12	2325857162	RHPWCRMFPIMBEI-GOSISDBHSA-N	307.372	3.973	0	50	DHAA	
OC[C@H]1C[C@@H]2CC[C@H](C1)N2c1nc(-c2ccc(F)cc2)cs1	2356149594	KYPDXTPFSADMRL-UWEBFBLFSA-N	318.417	3.689	0	50	DHAA	
Cc1ccc2nc(-c3ccccc3)c(CC(=O)O)c(C(=O)O)c2c1	106294	VVUSATDXAXUWBR-UHFFFAOYSA-N	321.332	3.536	0	50	DHAA	biogenic
O=C(c1cccc(F)c1)c1coc2ccc(Cl)cc2c1=O	265010	PFHXDSPDIYLFHA-UHFFFAOYSA-N	302.688	3.817	0	50	DHAA	
CC[C@H](c1nc2ccccc2n1C)[C@H](O)c1ccc(OC)cc1	517020	LFPMEGRUEKPWFX-MAUKXSAKSA-N	310.397	3.809	0	50	DHAA	
Cc1ccc(F)c(NC(=O)Cn2c(C)c(C=O)c3ccccc32)c1	619402	NCJXORDRRPUMKO-UHFFFAOYSA-N	324.355	3.848	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)c2ccccc2F)cc1	3554334	PPJGGUAXQHBXDE-UHFFFAOYSA-N	314.360	3.560	0	50	DHAA	
OC[C@@]1(CCc2ccccc2)CCCN(C2CCSCC2)C1	11874364	YDWCHTKKVJOSDX-LJQANCHMSA-N	319.514	3.589	0	50	DHAA	
O=C(c1ccsc1)N1CCC[C@H](Nc2cccc(F)c2)C1	12303970	LUYFTWJOMZPEML-HNNXBMFYSA-N	304.390	3.604	0	50	DHAA	
CCC1CCC(NC(=O)Nc2ccc(C(=O)OC)cc2)CC1	13746220	UOQVPOSXGJFPFD-UHFFFAOYSA-N	304.390	3.564	0	50	DHAA	
CC1CCN(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)CC1	20113019	WPUTXXCYYZCLMJ-UHFFFAOYSA-N	302.418	3.543	0	50	DHAA	
CC(C)c1noc([C@@H]2CCC(=O)N(C3CCCCCC3)C2)n1	91914753	RKXFRMOHTNFGJB-CYBMUJFWSA-N	305.422	3.622	0	50	DHAA	
Cc1ccc(N2CCC[C@H](c3nccn3CC3CCC3)C2)nc1	95352440	FMVGRUOMUJIFKU-KRWDZBQOSA-N	310.445	3.771	0	50	DHAA	
O=C(c1cncc(F)c1)N1CCC[C@H]1Cc1ccccc1Cl	177663705	VIOWXMUDQWMBCM-HNNXBMFYSA-N	318.779	3.721	0	50	DHAA	
COc1ccc([C@@H](NC(=O)Nc2ccncc2F)C2CC2)cc1	184200133	RLWPJDGSURXKIN-INIZCTEOSA-N	315.348	3.502	0	50	DHAA	
Cc1nc([C@H]2CCCN(Cc3ccc(-c4ccco4)cc3)C2)n[nH]1	214948842	LCTAVEULDDHDSX-KRWDZBQOSA-N	322.412	3.753	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)C2CCC(F)(F)CC2)c1	263290897	MEBRIFMAFQATFJ-SNVBAGLBSA-N	311.328	3.639	0	50	DHAA	
Cc1cc(-c2noc([C@H](C)Cc3c(C)nn(C)c3C)n2)c(C)o1	278073392	WXJQFNCPGUUCSM-SECBINFHSA-N	314.389	3.643	0	50	DHAA	
CCCCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	299817081	APQUWEZHVKBPTI-HNNXBMFYSA-N	303.402	3.643	0	50	DHAA	in-vitro
CN(Cc1c(F)cccc1F)C(=O)c1cccc2cccnc12	358320626	KIVAOFYMAPXERI-UHFFFAOYSA-N	312.319	3.785	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@H]2c3ccccc3C[C@H]2C)c(C)nc1C	362756431	NIJMOQKYJWRSET-NSPYISDASA-N	322.408	3.564	0	50	DHAA	
CCc1ncc(CN[C@H](C)c2ccc(C(F)(F)F)cc2)cn1	414277444	ZITWBDLUHDVLNL-LLVKDONJSA-N	309.335	3.909	0	50	DHAA	
Fc1ccc(-c2ccc(NCC[C@@H]3CCCOC3)nn2)cc1	534670922	IPEANOAOBKIEPY-ZDUSSCGKSA-N	301.365	3.511	0	50	DHAA	
COc1cccc(-c2cc(CN[C@H](C)CC(C)(C)OC)on2)c1	670454811	YIPLMIWXWPCOTO-CYBMUJFWSA-N	318.417	3.643	0	50	DHAA	
C[C@H](CN(C)Cc1ccc(-c2cccnc2)cc1)CN1CCCC1	1506397275	REKAFEOJPVABHF-GOSISDBHSA-N	323.484	3.912	0	50	DHAA	
CC[C@@H]1C=CCN1Cc1cnc(-c2ccccc2OC)s1	1506418461	UAQBONJDGKRMPO-CYBMUJFWSA-N	300.427	3.969	0	50	DHAA	
CCCCc1ncc(-c2nccn2[C@H]2CCCN(CCC)C2)[nH]1	1857675782	JBVUMJFJWPWION-HNNXBMFYSA-N	315.465	3.663	0	50	DHAA	
C[C@@](CO)(CNC(=O)c1ccccc1C1CCC1)c1ccccc1	1875271712	RCOAOXRAXDCLLC-NRFANRHFSA-N	323.436	3.634	0	50	DHAA	
c1ccc2cc(C[C@@H]3CCCN3Cc3cnsn3)ccc2c1	2325856998	LNAHCDLLHZZIBK-SFHVURJKSA-N	309.438	3.898	0	50	DHAA	
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)NCCc1ccccc1	42855	PSWAZRAOBUPKLM-JSGCOSHPSA-N	312.240	3.937	0	50	DHAA	
COc1cc2ccccc2cc1C(=O)NCCc1ccccc1	91600	CIEKVLYQBREOOO-UHFFFAOYSA-N	305.377	3.821	0	50	DHAA	biogenic
O=C1C[C@H](c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21	167050	AJFGMSMHTDAJIZ-OAHLLOKOSA-N	324.361	3.642	0	50	DHAA	aggregator
COc1nc(-c2ccccc2)cc(-c2ccc(OC)c(OC)c2)n1	209790	YMJKWKQWOMYDND-UHFFFAOYSA-N	322.364	3.836	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1Cl	298683	FUDNAYXLBLVEOR-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
c1ccc(Cc2nc3sc4c(c3c3nncn23)CCCC4)cc1	356488	RPTYKXPWVYGWFI-UHFFFAOYSA-N	320.421	3.809	0	50	DHAA	
COc1ccc(OCc2nc(-c3ccccc3Cl)no2)cc1	432852	MUSBUMYFUKWHPY-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)c1ccccc1SC	614789	QBBAFEGBUNWQIK-UHFFFAOYSA-N	315.394	3.838	0	50	DHAA	
O=C(Nc1ccccc1F)OC[C@@H]1CCCN2CCCC[C@H]12	970195	HVIUQKDBHLZZEJ-XJKSGUPXSA-N	306.381	3.639	0	50	DHAA	
COc1cc(OC)cc(C(=O)N[C@H](C)c2cc(C)ccc2C)c1	1002042	YTGSUMPDRZVHCL-CQSZACIVSA-N	313.397	3.812	0	50	DHAA	
COc1ccc(C[C@H](C)N[C@H](C)CCCC(C)(C)O)cc1OC	2498987	IVWGNEFIUYLTIU-CABCVRRESA-N	323.477	3.554	0	50	DHAA	
COC[C@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1	12055763	PTAPIHVBXMADAE-ZDUSSCGKSA-N	306.431	3.570	0	50	DHAA	
CCCCN1CCCC[C@@H]1C(=O)Nc1ccc2c(c1)C[C@H](C)O2	22078834	PWGKZFRCSNUVMF-WMLDXEAASA-N	316.445	3.603	0	50	DHAA	
Cc1cc(Cc2cc(C)c(NC=O)c(C)c2)cc(C)c1NC=O	22781997	JDNOAHZKKXLNIW-UHFFFAOYSA-N	310.397	3.648	0	50	DHAA	
CCOC(=O)N1CCC([C@H](F)c2cccc(Cl)n2)CC1	48564186	AKGAOOHMTODOMG-ZDUSSCGKSA-N	300.761	3.614	0	50	DHAA	
Cc1nc(C(=O)N2CCC[C@H]2c2cc(C(C)C)on2)cs1	65461914	USFIRXZROVSQLP-ZDUSSCGKSA-N	305.403	3.540	0	50	DHAA	
Clc1ccc([C@@H]2CN(CCCc3cccnc3)CCO2)cc1	71761203	CQYHWLCOYYITLF-SFHVURJKSA-N	316.832	3.741	0	50	DHAA	
C[C@H]1NC(=O)O[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	72194116	OHIDCVTXTYVGRO-MLUIRONXSA-N	313.197	3.894	0	50	DHAA	
C[C@@]1(Cc2ccc3c(c2)OCO3)CCCN(Cc2ccncc2)C1	95500913	DVVPABPRCRYFBO-FQEVSTJZSA-N	324.424	3.655	0	50	DHAA	
CCN(Cc1nc(N)c2c(C)c(C)oc2n1)Cc1ccccc1C	154277780	LDJPKXSFECPXIW-UHFFFAOYSA-N	324.428	3.752	0	50	DHAA	
Fc1ccccc1-c1noc(-c2nc(Cc3ccccc3)no2)n1	169759355	OCXUONMGYAKPRU-UHFFFAOYSA-N	322.299	3.517	0	50	DHAA	
CCCCN(Cc1ccc(F)cc1)C(=O)c1ccc(C)n1C	215341275	VLQTZCAZYGZLJA-UHFFFAOYSA-N	302.393	3.915	0	50	DHAA	
CCC(CC)C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O	221032603	KSTJLTJITQNUBD-ZIAGYGMSSA-N	313.438	3.913	0	50	DHAA	
O=C(c1csc2c1CCCC2)N(Cc1nccs1)C1CC1	223772850	FKYJJNTUXYQXHE-UHFFFAOYSA-N	318.467	3.888	0	50	DHAA	
O=C(NCCC[C@@H]1CCOC1)c1cc(Cl)cc(Cl)c1	244884288	YJBVQSILBLZARD-SNVBAGLBSA-N	302.201	3.540	0	50	DHAA	
C[C@H](NC(=O)C1(C(=O)O)CC1)c1ccc(Cl)c2ccccc12	262829609	CBYYWWWEDBMVGW-JTQLQIEISA-N	317.772	3.535	0	50	DHAA	
Cc1ccc([C@H]2CCN(C(=O)c3cnc(C)s3)C2)c(C)c1	279366286	FFAHZKBNTNVVQP-AWEZNQCLSA-N	300.427	3.698	0	50	DHAA	
O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1C[C@H]2C=C[C@H]1C2	345260926	YGNZLVPTXQBNLU-UFYCRDLUSA-N	324.468	3.501	0	50	DHAA	
O=C(NCCCSC1CCCCC1)c1cc(C(F)F)[nH]n1	426387053	HRFFRTDNGDFXGX-UHFFFAOYSA-N	317.405	3.533	0	50	DHAA	
Cc1noc2ncnc(N[C@H](C)c3ccccc3OC(F)F)c12	669648808	SELPFDCIXQELSQ-MRVPVSSYSA-N	320.299	3.701	0	50	DHAA	
O=C(NCCOC(F)F)c1sc2ccccc2c1Cl	1875267975	HHGADENCWQQVGN-UHFFFAOYSA-N	305.733	3.524	0	50	DHAA	
CC1C[C@@H]2CC[C@H](C1)N2C(=O)c1ncoc1-c1ccccc1F	1875272243	PPJGGZVTIKBLCR-YHWZYXNKSA-N	314.360	3.884	0	50	DHAA	
Cc1ccc(CNC(=O)c2ccc(Br)cc2)cc1	75825	UPDWMMFEKWFFLL-UHFFFAOYSA-N	304.187	3.688	0	50	DHAA	
COC(=O)CN1C(C)=Nc2ccc(C)cc2[C@H]1c1ccccc1	179149	VWBYNUFXYIBZNI-LJQANCHMSA-N	308.381	3.623	0	50	DHAA	
C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1	349982	SANMOUMDLDARRP-CYBMUJFWSA-N	323.845	3.640	0	50	DHAA	
Cc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2C)cc1	421410	KSBABQSIKFBLRA-UHFFFAOYSA-N	323.421	3.766	0	50	DHAA	
Cc1ccc(O)c(NC(=O)COc2cccc3ccccc23)c1	468540	RRHIQZATIALGKH-UHFFFAOYSA-N	307.349	3.871	0	50	DHAA	
CCOC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1	614109	KWXJKGCZVVZOQT-UHFFFAOYSA-N	312.369	3.826	0	50	DHAA	
COc1ccc(C)cc1S(=O)(=O)Nc1cccc(SC)c1	615578	KFOURRBBMBDVGP-UHFFFAOYSA-N	323.439	3.526	0	50	DHAA	
Nc1nc(Sc2ccc(Cl)cc2)cc(N2CCCCC2)n1	1398028	NNTQLPXNBUHABR-UHFFFAOYSA-N	320.849	3.854	0	50	DHAA	
CCCOC(=O)c1cccc(NC(=O)/C=C/c2ccccc2)c1	1771288	IIXLYQYJZVTRFN-VAWYXSNFSA-N	309.365	3.905	0	50	DHAA	
Cc1nn2c(-c3ccc(F)cc3)ccnc2c1Br	2788365	NNCIOPVYSPUVEI-UHFFFAOYSA-N	306.138	3.606	0	50	DHAA	
COc1cc(C)ccc1OCCOCCOc1ccccc1F	2984878	BAUMUYHWEOQXFK-UHFFFAOYSA-N	320.360	3.617	0	50	DHAA	
CCC(=O)Nc1cc(-c2cc3ccccc3oc2=O)ccc1OC	5027966	SSAAOTGIECNAOY-UHFFFAOYSA-N	323.348	3.817	0	50	DHAA	
CCN(C)C(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1	11844377	VARGIVAZCOJSFA-UHFFFAOYSA-N	322.792	3.616	0	50	DHAA	
Cc1ccc(C(=O)NCc2cccnc2Oc2ccccc2)cn1	12198386	NGOUCOBJDLJZJQ-UHFFFAOYSA-N	319.364	3.507	0	50	DHAA	
COc1ccc(CN(C)Cc2ccc(C)cc2)c(OC)c1OC	20119799	YTHRLEQWDPBLJG-UHFFFAOYSA-N	315.413	3.653	0	50	DHAA	
CCOCCn1ccc(-c2cccc(-c3nc(C)cc(C)n3)c2)n1	20538198	IKKGVRNNGFOXKS-UHFFFAOYSA-N	322.412	3.660	0	50	DHAA	
CCc1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)cc1	22147072	FCQATVDOPYYSFE-INIZCTEOSA-N	307.478	3.793	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(F)cc2F)on1	47334151	CZQILRMFUOUSOG-CYBMUJFWSA-N	307.300	3.630	0	50	DHAA	
C[C@]1(c2nc(-c3ccccc3)nn2-c2ccccn2)CCCCO1	63882262	FSYRALZWZOSRRG-LJQANCHMSA-N	320.396	3.745	0	50	DHAA	
CCc1ccccc1CN1CCc2nc[nH]c2[C@H]1c1cccnc1	67921004	ALDDRNGBFNIUHT-HXUWFJFHSA-N	318.424	3.515	0	50	DHAA	
O=C1C[C@H](c2cc(F)ccc2F)c2cnn(C3CCCC3)c2N1	72117852	FMDCVGVBFWSPDN-GFCCVEGCSA-N	317.339	3.751	0	50	DHAA	
Cc1ccccc1-c1cccc(-c2cn([C@H](C)C(=O)O)nn2)c1	91677846	BAFQBNKDHMSZSI-CYBMUJFWSA-N	307.353	3.566	0	50	DHAA	
COc1ccc2c(c1)OC[C@@H](Cc1ccc(CSC)cn1)C2	91793360	BWWNIRVROYVTEO-CQSZACIVSA-N	315.438	3.747	0	50	DHAA	
CC(=O)N(C)c1cccc(NC(=O)N2CCCC[C@H]2C(C)C)c1	120226807	DWRVJOQYXQXVQB-KRWDZBQOSA-N	317.433	3.712	0	50	DHAA	
CC[C@@H]1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)C1	120832602	DKLNTELSLFSHQL-OAHLLOKOSA-N	307.393	3.790	0	50	DHAA	
CC1(C)C[C@@H](NC(=O)Cc2n[nH]c3ccccc23)c2ccccc21	124064987	YXDFLTHKWUOKAR-GOSISDBHSA-N	319.408	3.644	0	50	DHAA	
CCc1onc(C)c1NC(=O)Nc1cc(Cl)cc2c1OCC2	128964216	IHKOIDPQCJQHOR-UHFFFAOYSA-N	321.764	3.778	0	50	DHAA	
CC1=C(C(=O)N(C)c2ccc3nc(C)sc3c2)CCCO1	155526006	TUEOZXFODMSZNQ-UHFFFAOYSA-N	302.399	3.652	0	50	DHAA	
CN(Cc1nccs1)c1ncc(Cl)cc1Br	170606599	PBFGSHFDZPDLDS-UHFFFAOYSA-N	318.627	3.590	0	50	DHAA	
C[C@@H](Nc1cnn(C(C)(C)C)c1)c1nnc(-c2ccccc2)o1	186269275	SQSSATZPZBZJPQ-GFCCVEGCSA-N	311.389	3.861	0	50	DHAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@H]1C=C[C@H]2C12CC2	239038971	FFCPUXZOBLGGJA-BDXSIMOUSA-N	315.372	3.541	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)N[C@H](C)[C@H]3CCCO3)cc2C1	239212591	SZSDGYOOFLKRNZ-YRGRVCCFSA-N	307.459	3.560	0	50	DHAA	
Cc1ccc(-c2nc(CN3CCC[C@H]3c3cc(C)no3)no2)cc1	244858685	VQITUGRMUFLZGP-HNNXBMFYSA-N	324.384	3.679	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@@H](N)c2ccc(F)cc2)CC1	255188457	JZSIUEGVPNHNQX-MRXNPFEDSA-N	322.424	3.863	0	50	DHAA	
Cc1cc(CO)oc1C(=O)N[C@@H]1CCC(C)(C)c2ccccc21	282949010	HBKBERXBGREMIH-MRXNPFEDSA-N	313.397	3.623	0	50	DHAA	
CCOc1ccc(CC(=O)N[C@@H](c2ncccc2C)C2CC2)cc1	299798840	SWUYLMCPQWYLLD-HXUWFJFHSA-N	324.424	3.599	0	50	DHAA	
C[C@H](C(=O)Nc1ccc(Nc2ccccc2)nc1)c1ccccn1	339259860	ZIJLIVHLWJSNEI-AWEZNQCLSA-N	318.380	3.962	0	50	DHAA	
COCCN(CC1CC1)C(=O)c1ccc(-c2ccc(C)nc2)cc1	426578788	PGXBEKLYRIGYJH-UHFFFAOYSA-N	324.424	3.556	0	50	DHAA	
O=C(Cc1noc2ccccc12)Nc1cccc2cnccc12	624494453	UDZYHDGCRLJMCG-UHFFFAOYSA-N	303.321	3.557	0	50	DHAA	
Cc1cc([C@H]2CCCN2c2ccnc(-c3ccccc3)n2)no1	729182040	DFDDZMZMGNGUBD-MRXNPFEDSA-N	306.369	3.782	0	50	DHAA	
Cc1cccc(-c2nnc([C@@H](C)N(C)Cc3cccc(O)c3)o2)c1	746457378	PAQOBPFHLGJXQD-CQSZACIVSA-N	323.396	3.944	0	50	DHAA	
CC[C@@H](NC(=O)N1CC[C@]2(CCCOC2)C1)c1csc(C)c1	888094420	ZDCLQURXUFNZEC-NVXWUHKLSA-N	322.474	3.720	0	50	DHAA	
Cc1ccc(N2CCC[C@H](N[C@H](C)Cc3ccccn3)C2)cc1	925169661	YQVXKCGLCQOHDJ-MJGOQNOKSA-N	309.457	3.580	0	50	DHAA	
CC[C@H]1C[C@H](c2nc(-c3ccc(-n4ccnc4)cc3)no2)CCO1	1616037584	DDYQMQHUOWCBKE-ZBFHGGJFSA-N	324.384	3.595	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccc(C(=O)NC2CC2)cc1	1772708656	DUYNOBFCLJTPFB-UHFFFAOYSA-N	301.773	3.913	0	50	DHAA	
C[C@H]1[C@H](C(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)C1(F)F	1857527163	UPTAOJVWJTYIIU-LEWSCRJBSA-N	319.355	3.518	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCC(C2CCNCC2)CC1	1857680645	RINHJCBJSHBJRO-UHFFFAOYSA-N	310.844	3.691	0	50	DHAA	
COc1cc(O)cc(CNc2cccc(OC(F)(F)F)c2)c1	2325759444	ZNMYQBGYBCDAJX-UHFFFAOYSA-N	313.275	3.912	0	50	DHAA	
CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1	96	ZDIGNSYAACHWNL-HNNXBMFYSA-N	319.246	3.928	0	50	DHAA	biogenic,fda
CC1(C)C(=O)O[C@H](c2ccccc2F)C2(CCCCC2)C1=O	35150	YVXUIKUJMUUYFV-CQSZACIVSA-N	304.361	3.969	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)CSC2CCCCC2)cc1	149409	XXNJZIFVKZFWAV-UHFFFAOYSA-N	321.442	3.868	0	50	DHAA	
O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1ccccc1	207366	ZXKFHDGIJPIUAM-UHFFFAOYSA-N	324.814	3.751	0	50	DHAA	
Fc1ccc(CN2CCC(N3CCc4ccccc4C3)CC2)cc1	317009	WUAMWPHLEZCWBI-UHFFFAOYSA-N	324.443	3.848	0	50	DHAA	
CC(C)(C)OC(=O)N1c2cscc2-c2cccnc2[C@@H]1O	334522	JCOYKPQFGPDJPY-ZDUSSCGKSA-N	304.371	3.556	0	50	DHAA	
O=C(O)CCCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	401938	BNJGHEJKUYOPIZ-UHFFFAOYSA-N	310.564	3.840	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)Cc2ccccc2)cc1Cl	457306	SOPKXHFNGOAZDN-UHFFFAOYSA-N	318.829	3.704	0	50	DHAA	
Cc1cc(N2CCCC2)n2ncc(-c3ccc(Cl)cc3)c2n1	2196835	MHVNSKWIXFJCAX-UHFFFAOYSA-N	312.804	3.958	0	50	DHAA	
O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1F	2574781	BEBKZRVTISOKIU-UHFFFAOYSA-N	319.357	3.717	0	50	DHAA	
COc1ccc(CC(=O)Nc2cc(C)c(Cl)cc2OC)cc1	2621164	RZZKFPWHQVBIDR-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	
CC(=O)c1cccc(NC(=O)Cc2ccc3c(c2)CCCC3)c1	2877911	ONCNYJLJTKDHEP-UHFFFAOYSA-N	307.393	3.949	0	50	DHAA	
COc1cc(C(=O)Nc2cccc(F)c2)cc(Cl)c1OC	4834998	GGGPLOIIMJCBRL-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
c1cncc(-c2ncc3c(n2)CCC[C@H]3NCC2CCCC2)c1	12053593	MALAWBBRCHOPOX-QGZVFWFLSA-N	308.429	3.696	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1	12382102	IBFANQXQSULPCR-UHFFFAOYSA-N	310.397	3.852	0	50	DHAA	
O=C1C[C@H](c2ccco2)Cc2nc(Nc3ccc(F)cc3)ncc21	17206960	AZLJIZJEUGZCCO-LLVKDONJSA-N	323.327	3.865	0	50	DHAA	
Cc1n[nH]c(SCC(=O)N(c2ccccc2)c2ccccc2)n1	18218134	HICAGMHWSGRUMJ-UHFFFAOYSA-N	324.409	3.570	0	50	DHAA	
CCCC(=O)Nc1ccccc1-c1nc(-c2ccccn2)no1	22462879	GJAXDRICTRALRG-UHFFFAOYSA-N	308.341	3.537	0	50	DHAA	
CNCCCNC1CCN(c2ccc(-c3ccccc3)cc2)CC1	63872368	AGFXLUJFXWGZHL-UHFFFAOYSA-N	323.484	3.522	0	50	DHAA	
Cc1ccnc(N2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)n1	71771838	NFUAFDAPDBOQMT-AWEZNQCLSA-N	324.211	3.670	0	50	DHAA	
COC(=O)c1cc(CN(C)[C@@H](C)c2nc(C)sc2C)cs1	72158368	BPQKDDNUHXRZBU-VIFPVBQESA-N	324.471	3.801	0	50	DHAA	
c1csc(CC[C@H]2CCCCN2Cc2nnc(C3CC3)o2)c1	77287720	QHOGGPYRCCJNNE-CQSZACIVSA-N	317.458	3.996	0	50	DHAA	
Cc1cc2occ(Cc3nc([C@H]4CCOC4)no3)c2cc1Cl	96147865	JBBIHPNGBQECDK-JTQLQIEISA-N	318.760	3.872	0	50	DHAA	
COCc1ccc([C@H]2CCCN2CCOc2ccc(F)cc2)o1	131414509	QHNVDRHQCQQKOF-QGZVFWFLSA-N	319.376	3.781	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N1CCC[C@@H]1C1CCCC1	190172743	ARYLYOQWJAPMFE-OAHLLOKOSA-N	304.434	3.976	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)CCCOCc2ccccc2)cn1	222622073	NPSOCSRLKGWBDF-INIZCTEOSA-N	312.413	3.564	0	50	DHAA	
C[C@H](Sc1ncc2ccccn12)C(=O)N[C@H]1CCCC[C@@H]1C	225416115	PWTGQOZKJIVDEZ-YDHLFZDLSA-N	317.458	3.510	0	50	DHAA	
Cc1csc(NC2CCN(C(=O)Nc3ccccc3)CC2)n1	242263339	XYFYJPILKOTUAK-UHFFFAOYSA-N	316.430	3.560	0	50	DHAA	
C[C@H](C(=O)N1[C@H](C)C[C@@H](c2ccccc2)[C@H]1C)C1CCOCC1	245624769	CMWDEXZTDJJEQM-YYAJDYIMSA-N	315.457	3.842	0	50	DHAA	
Cc1cc(C(=O)N(c2ccsc2)C2CCCCC2)n(C)n1	278591817	ZPUKDNYLQJIDDM-UHFFFAOYSA-N	303.431	3.770	0	50	DHAA	
CCCc1ccccc1NC(=O)N1CCC[C@H]1Cn1cccn1	299759520	OBTYQVJCLXXSBM-INIZCTEOSA-N	312.417	3.532	0	50	DHAA	
CC1(C)C[C@@H](c2nc(-c3ccncc3)no2)c2ccccc2O1	351191521	YXJZVQIYRFTWLN-CQSZACIVSA-N	307.353	3.825	0	50	DHAA	
CN(C(=O)[C@@H]1C[C@@H]1c1ccc2ccccc2c1)[C@H]1CCCNCC1	364640279	GTISROABBCNHFJ-XUVXKRRUSA-N	322.452	3.544	0	50	DHAA	
Cc1onc(OC(F)F)c1NC(=O)[C@@H]1CCC=CCCC1	904885036	JFJZFPHMVABWSR-SNVBAGLBSA-N	300.305	3.659	0	50	DHAA	
Oc1ccc(OC(F)(F)F)cc1-c1ncnc2ccccc12	1244455407	GVLYRTALPCEULO-UHFFFAOYSA-N	306.243	3.901	0	50	DHAA	
CC(C)(O)Cn1nc(-c2ccco2)nc1[C@H]1C[C@@H]1c1ccccc1	1616091973	PVYKSKAQLGVLSU-CABCVRRESA-N	323.396	3.580	0	50	DHAA	
CC[C@@]12C[C@H]1CN(c1cc(C)c3cc(OC)cc(OC)c3n1)C2	1775981765	WIQGNRKUHLECCL-DJJJIMSYSA-N	312.413	3.797	0	50	DHAA	
CON(Cc1ccccc1)C(=O)NC1(c2ccccc2)CCC1	1776002376	FJJPVIJNNBEJBB-UHFFFAOYSA-N	310.397	3.839	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@@H]1CC[C@@H]1c1ccccc1	1776002566	RDHSQQAJHXTKPW-NVXWUHKLSA-N	306.369	3.631	0	50	DHAA	
COc1cc(C)cnc1C(=O)OCCCCOC1CCCCC1	1875313580	PTECEKRRQLCMBO-UHFFFAOYSA-N	321.417	3.685	0	50	DHAA	
C[C@@H](Oc1cccc2ccccc12)C(=O)N[C@@H]1CCCC2(C1)N=N2	1875370064	AHMYZXFWGONMCS-UKRRQHHQSA-N	323.396	3.828	0	50	DHAA	
CC(C)(C)c1ccc(-c2cn(CCCn3ccnc3)nn2)cc1	2325854666	OUQUYEJRRLBAAV-UHFFFAOYSA-N	309.417	3.529	0	50	DHAA	
Cc1ccc(CCC(=O)Nc2ccc(Br)cc2)o1	209028	JABYCOOMMCQRJC-UHFFFAOYSA-N	308.175	3.922	0	50	DHAA	
COC(=O)c1ccc(OC(=O)Nc2ccc(SC)cc2)cc1	399645	YNIPCZRMWDRITA-UHFFFAOYSA-N	317.366	3.806	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(Br)cc1F	433889	YSGDYHBVXLMUHJ-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1	465075	HKNHRVTVDQLMCW-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CC(C)c1ccccc1OCCn1cnc2ccccc2c1=O	613863	UGDPLVMLCYXBME-UHFFFAOYSA-N	308.381	3.599	0	50	DHAA	
S=C(NCCc1ccncc1)Nc1cccc2ccccc12	616616	GJOOEGKDHWVSKC-UHFFFAOYSA-N	307.422	3.764	0	50	DHAA	
CCCC(=O)Nc1ccc(C(=O)NCc2ccc(C)cc2)cc1	620030	JHVLAMPUTYSVDP-UHFFFAOYSA-N	310.397	3.664	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)nc1	2755584	TXQVSGHMHOVSFY-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2cccc(C)n2)c1	13331030	FWPQDAYAXQNYJR-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
Cc1ccccc1N1CCN(C(=O)CCCc2ccccc2)CC1	16580075	NGFSRVTVKPMWBP-UHFFFAOYSA-N	322.452	3.667	0	50	DHAA	
CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(Cl)cn1	16603683	GBJQXEGLVYPRQW-CQSZACIVSA-N	320.776	3.540	0	50	DHAA	
Cc1cccc(-c2nn3c(N4CCCC4)cc(C)nc3c2C)c1	40216789	IZHBZGDWYAGVKY-UHFFFAOYSA-N	306.413	3.922	0	50	DHAA	
CC(C)c1nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2[nH]1	40284217	LNBGKUXJLQLROR-UHFFFAOYSA-N	323.352	3.667	0	50	DHAA	
CNc1ncccc1CN(Cc1ccsc1)Cc1ccco1	55253348	VETQDPMLMOHHTG-UHFFFAOYSA-N	313.426	3.980	0	50	DHAA	
Cc1cccc(-c2noc(CN(C)C/C=C/c3ccco3)n2)c1	55254427	PSQZSWIASUUQIB-XBXARRHUSA-N	309.369	3.783	0	50	DHAA	
O=C1C[C@@H](c2ccc(-c3ccccn3)cc2)c2ccc(O)cc2N1	65397062	DERMASMHNSKTTM-KRWDZBQOSA-N	316.360	3.928	0	50	DHAA	
c1ccc(-c2cc(NCCC[C@H]3CCOC3)n3nccc3n2)cc1	72125691	JUTGUYFXDYJEQK-HNNXBMFYSA-N	322.412	3.625	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2cnc3ccccn23)C1	77374890	CSUNCSJHHLUIPO-MRXNPFEDSA-N	319.408	3.663	0	50	DHAA	
CC[C@H](NC(=O)CCc1scnc1C)c1nc(C)c(C)s1	82120075	HPIJCLWOIJKOEB-LBPRGKRZSA-N	323.487	3.725	0	50	DHAA	
CC(C)C[C@@H](C)N(C(=O)[C@@H]1CCOC1)c1ccc2[nH]ccc2c1	170620358	HCXSXTUSXPQRNT-GDBMZVCRSA-N	314.429	3.972	0	50	DHAA	
CC[C@H](NC(=O)c1ccc2ncccc2c1)c1ccc(C)cn1	220184681	UMYBXXGLUWXIFZ-INIZCTEOSA-N	305.381	3.819	0	50	DHAA	
CC(C)[C@H](NC(=O)CCc1ccccc1Cl)c1nccn1C	220208782	NVCDZLKWEUQLNP-INIZCTEOSA-N	319.836	3.520	0	50	DHAA	
CS[C@@H]1CC[C@@H](NC(=O)N(C2CC2)[C@@H](C)c2ccco2)C1	221850513	DSXMPPVTLDPPRD-OUCADQQQSA-N	308.447	3.799	0	50	DHAA	
Cc1cccc(N2CCN(CCCCNCC(C)(C)C)CC2)c1	237680328	SOQKCRISTPKBFK-UHFFFAOYSA-N	317.521	3.533	0	50	DHAA	
Cc1nc(C2CC2)oc1-c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	275409695	BOZOBRFERHWEMQ-AAEUAGOBSA-N	317.389	3.829	0	50	DHAA	
COC1CCN(C(=O)N[C@@H]2C[C@H](C(C)C)c3ccccc32)CC1	279171308	QTJOFNZSGIEOPR-QZTJIDSGSA-N	316.445	3.691	0	50	DHAA	
C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1Cc1ccc2c[nH]nc2c1	328591762	GCYGBLKMPRUWIV-SXGZJXTBSA-N	321.424	3.913	0	50	DHAA	
CN(C(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1)[C@H]1CCCNCC1	364640277	GTISROABBCNHFJ-SLFFLAALSA-N	322.452	3.544	0	50	DHAA	
CC(=O)N[C@H]1CCN(Cc2cccc3c2sc2ccccc23)C1	820576802	APDWSGUPACPPHJ-HNNXBMFYSA-N	324.449	3.765	0	50	DHAA	
CC(C)Cc1ncc(C(=O)Nc2cnn(C3CCCC3)c2)s1	830200209	ZDSILYWMLKNOQF-UHFFFAOYSA-N	318.446	3.906	0	50	DHAA	
CC[C@@H]1C=C[C@@H](N[C@@H](c2nccn2CC)C2CCOCC2)CC1	1616035064	QBAZTZFCBRFLOS-KBAYOESNSA-N	317.477	3.705	0	50	DHAA	
CCOc1ccc([C@H](C)Nc2ncc(C)c(N(C)C)n2)cc1F	1704297968	CFAAAGROQLCIER-LBPRGKRZSA-N	318.396	3.562	0	50	DHAA	
CN1C[C@@H](n2ccnc2-c2ccccc2-c2ccccc2)CC1=O	1857705511	KRWNDBZJZDZEJJ-INIZCTEOSA-N	317.392	3.620	0	50	DHAA	
O=C(NCc1ccccc1-c1ccncc1)c1ccc2c(c1)CC2	1875331745	AXQSCPDWNDAQQU-UHFFFAOYSA-N	314.388	3.777	0	50	DHAA	
Cc1ccc2oc(SC[C@H]3CCC[C@@H](C4CC4)O3)nc2n1	2325793886	KOPHUNXCVDCTJO-OLZOCXBDSA-N	304.415	3.971	0	50	DHAA	
Cc1cccc2nc(CCNCc3cccc4c3CCCC4)cn12	2325855655	KDBRTIHHLFETPP-UHFFFAOYSA-N	319.452	3.854	0	50	DHAA	
Cc1ccnc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1	114887	JHQXRDPBRVXWLG-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
O=C(/C=C/c1ccco1)Nc1ncc(Cc2ccccc2)s1	272102	KZCAUHSCFJSIJS-CMDGGOBGSA-N	310.378	3.979	0	50	DHAA	
O=S(=O)(c1ccc2ccccc2c1)N1CCc2ccccc2C1	318779	YKYRSCGKTATARM-UHFFFAOYSA-N	323.417	3.587	0	50	DHAA	
CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N	2753794	HVRIAMFZKQLRLY-UHFFFAOYSA-N	321.398	3.581	0	50	DHAA	
CC[C@]1(C)OC(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]21C	4343227	BVFFIQUSWRYADH-ROUUACIJSA-N	314.385	3.569	0	50	DHAA	
C[C@@H](SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2	5015223	USPSROJVDBQVPJ-GFCCVEGCSA-N	315.394	3.676	0	50	DHAA	
Cc1ccc2c(C)nc(N3CCC[C@H](NC(C)C)CC3)nc2c1	12217761	HENWDQIZNIYIEW-INIZCTEOSA-N	312.461	3.604	0	50	DHAA	
O=C(CCc1ccccc1)Nc1cccc(NC(=O)C2CC2)c1	12404126	ZGIYDXYUJXMKOH-UHFFFAOYSA-N	308.381	3.606	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2CCO[C@H](CCCC(C)C)C2)s1	12711002	JPNGQMMQORFHLQ-CQSZACIVSA-N	323.458	3.618	0	50	DHAA	
C[C@]12CCc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3	14918951	DNJVYWXIDISQRD-HPKZOHMWSA-N	316.441	3.639	0	50	DHAA	endogenous,in-man
O=C(Nc1cccc(C(=O)Nc2ccccc2)c1)c1cccnc1	46863978	SVOSWPQXGAYFPP-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
COc1ccccc1Cn1ccnc1-c1cccc(C(C)=O)c1	67692937	JOJHWJNPBCXIDU-UHFFFAOYSA-N	306.365	3.810	0	50	DHAA	
CCc1ccc(N[C@@H]2CC(=O)N(c3ccc(CC)cc3)C2=O)cc1	100044559	HBTDXLKHIWBISZ-GOSISDBHSA-N	322.408	3.555	0	50	DHAA	
C[C@@H]1CCN(C(=O)Nc2ccc(F)cn2)[C@@H](c2ccco2)C1	123012696	VJRQJPQMAAWBHY-DGCLKSJQSA-N	303.337	3.819	0	50	DHAA	
C[C@@H]1c2ccccc2O[C@H]1C(=O)Nc1cc(-c2ccccc2)on1	175864605	HYRFNZNNJXBJNS-KZULUSFZSA-N	320.348	3.845	0	50	DHAA	
CCC(=O)[C@@H]1CCCCN1C(=O)c1cccc(-c2ccoc2)c1	185829870	DTWCAVWLLXTDOC-KRWDZBQOSA-N	311.381	3.920	0	50	DHAA	
CCn1ncnc1CSc1nc2cc(F)cc(Cl)c2o1	195448378	FIKGLCFFLMQKLH-UHFFFAOYSA-N	312.757	3.524	0	50	DHAA	
CC(C)OC(=O)N1CCc2nc(-c3ccc(Cl)cc3)[nH]c2C1	215496966	ZLNRNSZNMWUQFX-UHFFFAOYSA-N	319.792	3.633	0	50	DHAA	
Cc1cc(CN2CCC[C@H](c3nc4c(C)cccc4[nH]3)C2)on1	215529059	OAQNOZUOTLJFCS-AWEZNQCLSA-N	310.401	3.547	0	50	DHAA	
CCOC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1	245380966	XUCBUVYVYSGRRX-JFIYKMOQSA-N	321.392	3.650	0	50	DHAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)c1ccc(F)cc1	252394235	AVCYXRKRGKMSCJ-IEBWSBKVSA-N	324.399	3.582	0	50	DHAA	
CCCN(C(=O)c1cc(C)cc(O)n1)[C@@H]1CCc2ccccc2C1	332602515	NPOGLMXQSZTXFY-QGZVFWFLSA-N	324.424	3.505	0	50	DHAA	
CC(C)[C@H]1OCC[C@H]1C(=O)Nc1csnc1-c1ccccc1	425525032	SEMCTADELPYICP-CZUORRHYSA-N	316.426	3.810	0	50	DHAA	
C[C@@H]1c2sccc2CCN1C(=O)Nc1ccc(Cl)nc1	878413125	HGMVUOZLMYZJKG-SECBINFHSA-N	307.806	3.948	0	50	DHAA	
Cc1nnccc1NC(=O)N1CCC(C)(C)[C@@H](c2ccccc2)C1	930816641	NPBYXQJXHORRPZ-MRXNPFEDSA-N	324.428	3.833	0	50	DHAA	
O=C(Nc1ccnn1C1CCCC1)c1cnc2c(c1)CCCC2	1529114560	PJSRVTCKLPAJCN-UHFFFAOYSA-N	310.401	3.524	0	50	DHAA	
Cc1ccnc(N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c1	1704304897	OSXDIUCPDPMJNM-HNNXBMFYSA-N	306.413	3.725	0	50	DHAA	
CCC(C)(C)NC(=O)[C@H]1[C@H]2CC[C@@]1(c1ccnn1C1CCC1)C2	1875393630	RALKODKJQQRKPQ-CRFBAAHOSA-N	315.461	3.581	0	50	DHAA	
Cc1cc(-c2ccc(Cn3cc(CO)cn3)cc2)c(F)cc1F	2325844086	YLLNEIBLDNSHLE-UHFFFAOYSA-N	314.335	3.677	0	50	DHAA	
O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1cccs1	117132	IQPUVMJQOATHBT-UHFFFAOYSA-N	322.455	3.539	0	50	DHAA	
O=C(NCc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl	476735	UUAXTHSSTBYJHV-UHFFFAOYSA-N	321.418	3.980	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1cccs1	476907	AYKLJFLGDVKSFN-NSHDSACASA-N	309.818	3.794	0	50	DHAA	
O=C(Nc1cc(Cl)ccc1O)c1ccc(Br)o1	614242	FYVSJWHCVLAXEV-UHFFFAOYSA-N	316.538	3.653	0	50	DHAA	
Cc1cc(C)n(C[C@@H](O)Cn2c3ccccc3c3ccccc32)n1	2022002	OMHHJCAKLOMROZ-INIZCTEOSA-N	319.408	3.669	0	50	DHAA	biogenic,in-vitro
CC(C)(C)NCCCCOc1ccc(Br)cc1	2495004	IIOCIJCOLOVZJE-UHFFFAOYSA-N	300.240	3.996	0	50	DHAA	
CC(C)CN(CC(C)C)C[C@H](O)COc1ccccc1Cl	2988530	HDXHODJLOSXAJJ-HNNXBMFYSA-N	313.869	3.694	0	50	DHAA	
O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCCCC1	4502213	ISHDANAKPOJVCG-UHFFFAOYSA-N	319.792	3.587	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(C)on2)c1	4814262	IADQFNBCFVKAAS-UHFFFAOYSA-N	315.373	3.610	0	50	DHAA	
Cc1cc(O[C@@H](C)C(=O)Nc2ncccc2C)ccc1Cl	4865943	AJCWTUNLKROTSU-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
CC1(c2ccccc2)COC(c2coc3ccccc3c2=O)OC1	6668536	CCPWQQCHFCZJNM-UHFFFAOYSA-N	322.360	3.796	0	50	DHAA	
COc1cc(CNC(C)C)ccc1OCc1ccc(Cl)nc1	10436178	VRHFLZVFWVEKOE-UHFFFAOYSA-N	320.820	3.821	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)NC2CCCCC2)c1	12138851	HMRVOGCEPGVJQS-CYBMUJFWSA-N	317.433	3.669	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(OC)c3ncccc23)cc1	15840591	ZFWYIFQIYQWBNG-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	
OC1(c2ccc(Cl)cc2)CCN(Cc2ccc(F)cc2)CC1	23280787	ZUAYZODUIWDEIQ-UHFFFAOYSA-N	319.807	3.963	0	50	DHAA	
C[C@@H](C(=O)O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1	44069004	NGZGAVAHPCNQJR-BXKDBHETSA-N	313.781	3.627	0	50	DHAA	
Cc1ccccc1-c1nc(CN2CCC([C@@H](C)O)CC2)c(C)o1	67643001	RPEPPMNQSJGCDN-CQSZACIVSA-N	314.429	3.551	0	50	DHAA	
COc1cccnc1-c1cc(O)cc(CC[C@@H]2CCCCN2)c1	71661297	AEFXUDKJQPXNPN-INIZCTEOSA-N	312.413	3.538	0	50	DHAA	
COC(C)(C)Cn1ccnc1-c1cccc([C@@H](C)N(C)C)c1	71746750	PXZNOMIOLHAABJ-CQSZACIVSA-N	301.434	3.598	0	50	DHAA	
CCCCc1nc(CN(C)Cc2cccc3ncccc23)c[nH]1	72123990	BUVNMOYMLMPKGE-UHFFFAOYSA-N	308.429	3.933	0	50	DHAA	
O=C(c1cccc(-c2ccco2)c1)N1CCC(c2ncc[nH]2)CC1	72425499	FQLILOLXYARYGK-UHFFFAOYSA-N	321.380	3.690	0	50	DHAA	
CN(C[C@@H]1CCCCO1)C(=O)CCCc1ccc(Cl)cc1	77406324	PKQGVFRSTHNMRK-INIZCTEOSA-N	309.837	3.690	0	50	DHAA	
O=C(C1CCCCC1)N1CCC[C@@H](c2nccn2CC2CC2)C1	82137010	HDLMEIIPDIAUCT-QGZVFWFLSA-N	315.461	3.579	0	50	DHAA	
COCCC(=O)N1CCCC(c2ccccc2)(c2ccccc2)C1	95497393	IPEFWCOVBPWVPW-UHFFFAOYSA-N	323.436	3.632	0	50	DHAA	
CC(C)c1ncc(C(=O)N(C)[C@@H](C)c2ccc(F)cc2)cn1	97117052	SMCXAQILYXPAOY-LBPRGKRZSA-N	301.365	3.572	0	50	DHAA	
O=S(=O)(Cc1ccc(F)cc1Cl)c1ccc(Cl)cn1	122192666	LJXHAIMVUKUGPA-UHFFFAOYSA-N	320.172	3.501	0	50	DHAA	
Cc1cc(NC(=O)/C=C/c2nc3ccccc3o2)nc(C(C)C)n1	123276435	POZWINYCKQLCLD-CMDGGOBGSA-N	322.368	3.702	0	50	DHAA	
Cc1nnc(CNC(C)(C)Cc2ccc(C(F)(F)F)cc2)o1	190705740	CGDVQMIKODZTPZ-UHFFFAOYSA-N	313.323	3.508	0	50	DHAA	
Cc1ccc(F)c(NS(=O)(=O)Cc2ccc(Cl)cc2)c1	252503723	VGGUQSUYNXYKGQ-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
CC(C)n1ccc2c(OCC(=O)Nc3cccc(O)c3)cccc21	253411964	PLCWSSINCPMSDN-UHFFFAOYSA-N	324.380	3.945	0	50	DHAA	
C[C@@H](CN(C)C(=O)c1ccccc1)c1nc(CC2CC2)cs1	278296508	REEQTKVAJPRTDO-ZDUSSCGKSA-N	314.454	3.971	0	50	DHAA	
C[C@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccc(F)cc1	299165694	UIZLWYHBXHCASL-CQSZACIVSA-N	312.388	3.906	0	50	DHAA	
CCc1ccc2occ(C(=O)N3CC[C@@H]4[C@@H](C3)C4(F)F)c2c1	408517550	KHKFIIHMRCUMTM-ZIAGYGMSSA-N	305.324	3.722	0	50	DHAA	
O=C(NCc1ccc(OC(F)F)c(F)c1)c1[nH]ccc1C1CC1	457826575	WVAXEEMWCSMJBP-UHFFFAOYSA-N	324.302	3.563	0	50	DHAA	
COc1cccc(C2(NC(=O)N[C@@H]3CCCC[C@H]3F)CCC2)c1	665145143	MVSDYWLKWIHWRH-HZPDHXFCSA-N	320.408	3.654	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@H](C)[C@H]1C	1875272249	UEYUKVCLEOZKTG-GRYCIOLGSA-N	302.349	3.597	0	50	DHAA	
O=C(c1cc2sccc2n1CC1CC1)N1Cc2ccncc2C1	1875283885	FXWXERXWDLLHIL-UHFFFAOYSA-N	323.421	3.664	0	50	DHAA	
CCc1ccc2cc(C(=O)N[C@@H](C)c3nc(C)c(C)[nH]3)[nH]c2c1	2325731519	MYGIZFYQVMHVLQ-LBPRGKRZSA-N	310.401	3.561	0	50	DHAA	
Fc1c(/C=C/c2nc3cnccc3s2)ccc2c1OCCO2	2325855540	FMBJRMPVPDOXKY-DUXPYHPUSA-N	314.341	3.772	0	50	DHAA	
Cc1ccc(C(=O)N2CCCc3ccccc3C2)n1C(F)F	2356167687	XZHCNLKRAMGTGJ-UHFFFAOYSA-N	304.340	3.780	0	50	DHAA	
O=C(C[C@@](O)(c1ccccc1)C(F)(F)F)c1cccs1	53612	DRBLFYFYWKRWMI-CYBMUJFWSA-N	300.301	3.771	0	50	DHAA	
Fc1cccc([C@@H]2C[C@@H](c3cccs3)Nc3ncnn32)c1	221862	NUITZTVPBMXDFQ-STQMWFEESA-N	300.362	3.625	0	50	DHAA	
COC(=O)[C@@H](C(=O)Nc1cccc2ccccc12)C1CCCC1	313518	NRCQKCQEYWWJEE-QGZVFWFLSA-N	311.381	3.758	0	50	DHAA	
COc1ccc(/C=C/C(=O)N2CC[C@@H](c3ccccc3)C2)cc1	315073	ZOKRPMPFGBMSDA-ZPHJMFTNSA-N	307.393	3.725	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1C	563035	KCXDWACPJYCVBV-UHFFFAOYSA-N	323.439	3.526	0	50	DHAA	
C[C@H]1CCc2cc(F)ccc2N1C(=O)COc1ccccc1F	998878	GUGOEESGYHJVJH-LBPRGKRZSA-N	317.335	3.712	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2)cc1Cl	2616538	GIKHBEWYOHMTJG-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
Cc1ccc(OCCNC(=O)c2cccc(Cl)c2)cc1C	2838951	SYTIIHYJHYXCRB-UHFFFAOYSA-N	303.789	3.766	0	50	DHAA	
COC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1C	2868705	HZPRKOPWEGPEJT-UHFFFAOYSA-N	317.772	3.616	0	50	DHAA	
CC(/C=c1\sc2nc3ccccc3n2c1=O)=C\c1ccccc1	4702231	CWMOQPLLVRQJMM-YMGXUNRSSA-N	318.401	3.512	0	50	DHAA	
O=C(O)[C@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O	4831808	PHJIZAYKVVVWIS-FZDBZEDMSA-N	322.360	3.525	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(C)c(C)c2)C1	4902184	BLAIRZLICJJZPO-JKSUJKDBSA-N	301.386	3.689	0	50	DHAA	
COc1cc(OC)c2c(C)cc(N3CCC(C)CC3)nc2c1	5006095	IQQKHVGJXOYDKH-UHFFFAOYSA-N	300.402	3.797	0	50	DHAA	
CCN(CC)CCC[C@@H](C)NC(=O)Nc1ccc(Cl)cc1	5591587	SGUPGDODTVAVCQ-CYBMUJFWSA-N	311.857	3.972	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H](C)CC	6120179	DXBOKWYWLTXTDK-STQMWFEESA-N	323.433	3.752	0	50	DHAA	
O=C(Nc1ccnn1Cc1cccs1)c1cccc(Cl)c1	7793734	ULEAHRAQUHNBEU-UHFFFAOYSA-N	317.801	3.899	0	50	DHAA	
N[C@H](Cc1ccccc1)c1nnc(SCc2ccccc2)o1	12418153	QCDLTXPIKZXMDO-OAHLLOKOSA-N	311.410	3.604	0	50	DHAA	
CCN(Cc1ccncc1)C(=O)CCn1c(C)cc2ccccc21	55414379	KSBFRAOTPMDJRE-UHFFFAOYSA-N	321.424	3.784	0	50	DHAA	
Cc1cc(-c2ccccc2CO)ccc1NC(=O)c1cccnc1	67675953	LCQOVLCEUWYGDS-UHFFFAOYSA-N	318.376	3.802	0	50	DHAA	
Cc1nc2ccc(-c3nc(C(C)C)nn3-c3ccccn3)cc2[nH]1	67714217	NJNJHLQBXALACP-UHFFFAOYSA-N	318.384	3.637	0	50	DHAA	
CC(C)[C@@H](C)N(C)C(=O)c1coc(COc2cccc(F)c2)n1	67726845	LWBUJODMUWYEGE-GFCCVEGCSA-N	320.364	3.509	0	50	DHAA	
O=C(Cc1cccnc1)NC[C@H](c1ccccc1)C1CCCC1	67804626	UJUIDYWKDSOIDE-LJQANCHMSA-N	308.425	3.714	0	50	DHAA	
CC[C@H](NC(=O)CC1CCN(C)CC1)c1ccc(C)cc1C	71385463	JJHKAKGWSYMJAV-SFHVURJKSA-N	302.462	3.603	0	50	DHAA	
c1coc(CCn2ccnc2-c2ccc(-n3cccn3)cc2)c1	71764796	DSNLEFOKDHSZQI-UHFFFAOYSA-N	304.353	3.572	0	50	DHAA	
COc1ccc(CN2CC(c3ccncc3)C2)c2ccccc12	72145847	XEGWPBDLCKJMQE-UHFFFAOYSA-N	304.393	3.843	0	50	DHAA	
CCOC(=O)c1ccc(-c2cccc(C(=O)OC)c2F)cc1F	85210129	AMBBTDZBXSSSBH-UHFFFAOYSA-N	320.291	3.595	0	50	DHAA	in-vitro
C[C@]1(CC(=O)Nc2ccccc2)NCCc2c1[nH]c1ccccc21	96028086	OVVJGBCTEJFQJK-HXUWFJFHSA-N	319.408	3.558	0	50	DHAA	
O=C(c1ccsc1)N1CCC(Oc2ccc(F)cc2)CC1	115221707	IEWBLHUREITMHV-UHFFFAOYSA-N	305.374	3.571	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)c1noc2c1CCCC2	129767764	PQWIOZHAAUXMCL-AWEZNQCLSA-N	304.434	3.984	0	50	DHAA	
CC(C)(O)c1ccc(CNC2CCN(c3ccccc3)CC2)cc1	186601980	IQXMAZPPQYOCEJ-UHFFFAOYSA-N	324.468	3.673	0	50	DHAA	
COCCC[C@H]1CCCCN1Cc1c(F)cc(F)cc1F	215462996	NWGVFILNNDBZSW-CYBMUJFWSA-N	301.352	3.885	0	50	DHAA	
CCCN(Cc1ccccc1)c1nnc(-c2ccccc2)n1C	225688625	LCZHEMWBGTVMJO-UHFFFAOYSA-N	306.413	3.899	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)cc1	241930375	UIAVODIDGSEKLU-QILLFSRXSA-N	314.429	3.734	0	50	DHAA	
Cc1nc(CN2CCCC[C@H]2c2nnc(C3CCC3)o2)oc1C	286036394	BKDVTYOOZLFKBE-AWEZNQCLSA-N	316.405	3.669	0	50	DHAA	
CC(C)C(=O)N1CCCC[C@@H]1c1nnc(-c2ccccc2F)o1	328612348	OLRUZSKUZSDLGG-CQSZACIVSA-N	317.364	3.585	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1occc1C	328631040	QMHIVPZXIYPWBP-LBPRGKRZSA-N	304.415	3.545	0	50	DHAA	
N#CN(CC(=O)N(C1CCCC1)C1CC1)c1cccc(Cl)c1	478755547	STKHWAQCQJGDMR-UHFFFAOYSA-N	317.820	3.561	0	50	DHAA	
Clc1ccc2nc(NC[C@H]3CCN(C4CC4)C3)ccc2c1	534576687	AOYFHAVTZYRHIM-GFCCVEGCSA-N	301.821	3.784	0	50	DHAA	
CC[C@@H]1CO[C@@H](C)CN1Cc1coc(-c2ccc(Cl)cc2)n1	679339616	ATMVMBLCNKVTEL-BLLLJJGKSA-N	320.820	3.994	0	50	DHAA	
O=C(CCC(F)(F)F)NCC[C@@H]1CCCCN1C1CCCC1	827814649	QWBLUFVYLQHTPZ-AWEZNQCLSA-N	320.399	3.632	0	50	DHAA	
Cc1cc(OCC(=O)N2CCC[C@@](C)(F)C2)ccc1C(C)C	857515808	BGOFOOUNVOTDFP-GOSISDBHSA-N	307.409	3.848	0	50	DHAA	
Cc1cc2cc(NC(=O)CCc3c(C)nn(C)c3C)ccc2o1	952984139	IILZIRYCNCDLNH-UHFFFAOYSA-N	311.385	3.663	0	50	DHAA	
Cc1cccc2c([C@H](C)N[C@@H](C)CO[C@H]3CCOC3)coc12	1875272450	UDOSZWAXKCXYAY-KKUMJFAQSA-N	303.402	3.586	0	50	DHAA	
CCc1nc(NC(=O)[C@H]2CCCc3scnc32)sc1C	1875281727	SICIYADYCVAGTR-VIFPVBQESA-N	307.444	3.529	0	50	DHAA	
Cn1c(=NCc2cccc(C(C)(F)F)c2)[nH]c2c(F)cccc21	1875331829	WIZSBRCGCRLPLR-UHFFFAOYSA-N	319.330	3.858	0	50	DHAA	
COC(=O)c1ccc(-c2cccc3[nH]ncc23)c2ncsc12	1875353382	QRWAQGCGGWDPDY-UHFFFAOYSA-N	309.350	3.626	0	50	DHAA	
Cc1[nH]c2cccnc2c1CN1CCC([C@@H]2CC2(F)F)CC1	2325802163	MVIXAAKAGZKGMW-AWEZNQCLSA-N	305.372	3.739	0	50	DHAA	
C[C@H]1CCN(CCOc2ccc(-c3cccn4nccc34)cc2)C1	2325858881	FIVNNMDFAPNTSL-INIZCTEOSA-N	321.424	3.722	0	50	DHAA	
COc1ccccc1Nc1ccc(Nc2ccccc2OC)nn1	106176	TZZVUCCMDJAURB-UHFFFAOYSA-N	322.368	3.981	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)/C=C/c2ccccc2)c1	314137	YWNKPUJYQLTPNT-VAWYXSNFSA-N	308.381	3.933	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C	456800	COMGBSZTFKCLIY-UHFFFAOYSA-N	322.452	3.883	0	50	DHAA	
CC(=O)Nc1cc(C(=O)OCc2ccc(Cl)cc2)ccc1C	469529	XUUFZXPFJBMHEL-UHFFFAOYSA-N	317.772	3.964	0	50	DHAA	
CCCCCC(=O)N1c2ccc(C)cc2[C@@H]2CN(C)CC[C@H]21	2151468	BGRBXELRMMVNBC-FUHWJXTLSA-N	300.446	3.710	0	50	DHAA	biogenic
Cc1cccc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)c1	2800451	BKTNQLOFGKXANH-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
CC(C)c1ncc(C(O)(c2ccccc2)c2ccccc2)n1C	3876383	GXGQRAABLMMBBA-UHFFFAOYSA-N	306.409	3.828	0	50	DHAA	
C[C@@H](NC(=O)CNC1CCCCC1)C12CC3CC(CC(C3)C1)C2	5043846	AMLFHDHDSKVWOZ-ZIUDEIKKSA-N	318.505	3.630	0	50	DHAA	
CCOc1ccc(Nc2nc(C)c(CCC(C)C)c(=O)[nH]2)cc1	8973635	KOQLYZZCFPIPIE-UHFFFAOYSA-N	315.417	3.809	0	50	DHAA	
Cc1ccc(NC(=O)c2sc3ncccc3c2N)cc1F	10010939	HIMDIZAOGMJVEH-UHFFFAOYSA-N	301.346	3.578	0	50	DHAA	
CC[C@H](Oc1cc(C)ccc1Cl)C(=O)NCc1cccnc1	13326992	GWDBNFAMGMUMQP-HNNXBMFYSA-N	318.804	3.517	0	50	DHAA	
COc1cccc(CCCNC(=O)c2ccccc2SC)c1	13649728	FZZZKJPIQKRMSI-UHFFFAOYSA-N	315.438	3.780	0	50	DHAA	
Cc1ccc(F)c(NC(=O)c2cncc(Br)c2)c1	15965285	VBGUTMUHMZMDNA-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
Cc1nn(C)c(C)c1-c1ccnc(N[C@@H]2CCc3ccccc32)n1	19836188	NYFULVKWOKJJRC-MRXNPFEDSA-N	319.412	3.593	0	50	DHAA	
CCCCn1nc(C)c2c(C(F)F)cc(-c3ccn(C)n3)nc21	20603874	HLWBFAZUULZKNA-UHFFFAOYSA-N	319.359	3.878	0	50	DHAA	
O=C(NCc1ccoc1)Nc1cccc(CN2CCCCC2)c1	47852366	LQIHLMRFWVTHHR-UHFFFAOYSA-N	313.401	3.587	0	50	DHAA	
COc1ccc2c(Nc3ccc(NC(C)=O)cc3)ccnc2c1	54202374	DCBMVQBIJAMKSH-UHFFFAOYSA-N	307.353	3.945	0	50	DHAA	
COc1ccccc1CN(Cc1cccnc1)Cc1ccoc1	55168923	JSPNZJBPMCGLNP-UHFFFAOYSA-N	308.381	3.886	0	50	DHAA	
COc1cc2c(c(OC)c1)[C@@H](CCc1ccccc1)CC(=O)N2	65453658	PFJSUADESHRYEZ-AWEZNQCLSA-N	311.381	3.762	0	50	DHAA	
Nc1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1	67805826	QDMBDKHUMCMIAE-UHFFFAOYSA-N	307.197	3.763	0	50	DHAA	
CCc1ncn(Cc2nc(-c3cccc(Cl)c3)oc2C)n1	67921857	SSGXQNBTRIEFOW-UHFFFAOYSA-N	302.765	3.506	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)Nc1cc(F)ccc1C	77427591	GHAIXMFZERMOHK-OAHLLOKOSA-N	308.397	3.947	0	50	DHAA	
O=C(CCc1cc(Cl)no1)N1CCCCC[C@H]1c1ccco1	91270235	KXXMNGFXDSGNGI-ZDUSSCGKSA-N	322.792	3.998	0	50	DHAA	
Cc1ccc(CN(C)Cc2ccc(CCC(C)(C)O)cc2)o1	97569034	NITBAVZYYHUFAX-UHFFFAOYSA-N	301.430	3.924	0	50	DHAA	
C[C@H](Nc1cc(F)ccc1OC[C@@H]1CCCO1)c1ccncc1	170592752	LXVYWXSVJJTCIT-BBRMVZONSA-N	316.376	3.952	0	50	DHAA	
O=C(NCc1ccn(C2CCCC2)n1)N[C@@H]1CC12CCCCC2	180419558	ZXJCFWFVMHFRBY-MRXNPFEDSA-N	316.449	3.520	0	50	DHAA	
CCOc1ccc(CNc2cccc3c2OCC[C@@H]3O)cc1F	241897373	TYENZGZEAQHYBH-INIZCTEOSA-N	317.360	3.652	0	50	DHAA	
C[C@]1(C(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)CC1(Cl)Cl	242087988	WAVOJQDVZNVMIU-VYBYBXPPSA-N	302.245	3.511	0	50	DHAA	
Cc1n[nH]c(NC(=O)C(C)(C)COCc2ccccc2)c1Cl	242346989	ZKVPQRFFDLJKCL-UHFFFAOYSA-N	321.808	3.553	0	50	DHAA	
CCCCN1CCC(NC(=O)c2scc(C)c2Cl)CC1	252489092	JFEHSXHQUXPCIW-UHFFFAOYSA-N	314.882	3.704	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2cn3cccc(C)c3n2)no1	252489301	JNVZHHDHOGZZQO-KRWDZBQOSA-N	310.401	3.666	0	50	DHAA	
CSCCCN(C)C(=O)c1ccc(N(C)CC(C)C)cc1	252498950	RRSLYGXCMCYDGU-UHFFFAOYSA-N	308.491	3.604	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2c2ccsc2)c(F)c1	262444688	TZUKMGJTXYNQFZ-AWEZNQCLSA-N	319.357	3.563	0	50	DHAA	
Cc1cc(Cl)cc2c(=O)n(CCCC[C@@H]3CCCO3)cnc12	584899252	NCJXXRWKVINAOL-CQSZACIVSA-N	320.820	3.708	0	50	DHAA	
Cc1cc(C)c2c(c1)CC[C@@H]2NCc1cnn(CC(F)(F)F)c1	655722682	BUVZYEATIXAIKN-HNNXBMFYSA-N	323.362	3.839	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)CCn1nccc1C	952972788	JDFVXCCJTFGXRQ-UHFFFAOYSA-N	321.808	3.663	0	50	DHAA	
CNCc1nnc(N[C@H](C)c2ccc(-c3ccccc3)cc2)o1	1772706199	QYVDBABEXMOIFK-CYBMUJFWSA-N	308.385	3.629	0	50	DHAA	
COc1cc(Nc2ncccc2[C@@H]2CCCN2C)cc(OC)c1	2100545420	URKFOHCMDRFLTM-KRWDZBQOSA-N	313.401	3.609	0	50	DHAA	
Cc1cc(F)ccc1CC1(Nc2ncc3cccnc3n2)CC1	2325827678	NBYXAJALFZMXFO-UHFFFAOYSA-N	308.360	3.660	0	50	DHAA	
COc1ccc(O[C@H](C)C(=O)Nc2ccccc2Cl)cc1	119698	HTFJPMGFPVZQOO-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
CCOc1ccc(C(=O)N(C)Cc2ccccc2)cc1OCC	434476	UXOGCFCRDDNZDZ-UHFFFAOYSA-N	313.397	3.756	0	50	DHAA	
Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1	970477	CHHODSBVRNGXPC-UHFFFAOYSA-N	314.186	3.884	0	50	DHAA	
CNc1nc(Cl)c(SC)c(NCc2cccc(OC)c2)n1	1387583	LDRLAXKODINQOR-UHFFFAOYSA-N	324.837	3.514	0	50	DHAA	
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1	1532145	HJUFTIJOISQSKQ-UHFFFAOYSA-N	301.342	3.604	0	50	DHAA	biogenic,in-vitro
COc1ccc(Cl)cc1NC(=S)Nc1cccc(C)n1	2210243	AQFTULLOMQWEHB-UHFFFAOYSA-N	307.806	3.861	0	50	DHAA	
CCn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21	4033482	KIYHVCRWRSCTLI-INIZCTEOSA-N	319.408	3.572	0	50	DHAA	
Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C)CC2=O)c(C)c1	4902939	TXIAWNOOLXKMRR-HNNXBMFYSA-N	319.408	3.711	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cccc(C(F)(F)F)c2)no1	15866667	ADPPHBUUJDEISY-AWEZNQCLSA-N	324.302	3.979	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2cccc2)cc1	17304713	HCISOTFBUHKOOZ-UHFFFAOYSA-N	320.348	3.501	0	50	DHAA	
CCOc1ccc(CNC[C@@H](O)c2ccccc2)cc1Cl	20177132	NPDWDTUSCZVFMZ-MRXNPFEDSA-N	305.805	3.562	0	50	DHAA	
Fc1cccc(F)c1CN1CCN(c2cccc(Cl)c2)CC1	55291985	QFRIYVUUUOBUOY-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
COc1ccccc1-n1nc(C(C)C)nc1[C@H]1CCCCO1	65488688	AHNQQOFHQIPLEP-OAHLLOKOSA-N	301.390	3.641	0	50	DHAA	
C[C@H](c1cccc(-c2ncc(F)c(N(C)C)n2)c1)N1CCCC1	65528267	HFGZNGBORVXNQR-CYBMUJFWSA-N	314.408	3.506	0	50	DHAA	
c1ccc(-c2cc(-c3nccn3CCc3ccccn3)on2)cc1	67758000	YUVCUBGAZZQMFO-UHFFFAOYSA-N	316.364	3.843	0	50	DHAA	
COc1ccc(-c2ccc(NC(C)=O)c3ncccc23)c(OC)c1	67869079	FMMZKCGTDJTWFZ-UHFFFAOYSA-N	322.364	3.877	0	50	DHAA	
Clc1cc(NCc2noc(C3CCCC3)n2)nc2[nH]ccc12	72133279	WDRNBEVEMJVLGW-UHFFFAOYSA-N	317.780	3.869	0	50	DHAA	
Cc1ccc(CN2CC[C@H](Cc3cccc(CO)c3)C2)s1	91745879	PXEZEKYAXLVEDO-MRXNPFEDSA-N	301.455	3.613	0	50	DHAA	
Cc1ccnc(SCC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1	222402353	QICKZNYQPXXIJG-PBFPGSCMSA-N	320.458	3.635	0	50	DHAA	
CC(C)(C)[C@@H]1COC(C2(C3=N[C@H](C(C)(C)C)CO3)CCC2)=N1	224461895	MUPPKWUWZUIUGE-STQMWFEESA-N	306.450	3.844	0	50	DHAA	
CN(C)[C@@H](CNc1nc2c(F)cccc2o1)c1cccc(F)c1	225592040	WBWMOTXQWFMYMV-AWEZNQCLSA-N	317.339	3.821	0	50	DHAA	
CCc1nccn1CCN1CCCC[C@H]1c1nc2ccccc2[nH]1	252483989	FLRWLQLIWGVQEY-KRWDZBQOSA-N	323.444	3.549	0	50	DHAA	
Fc1cc(F)c(Br)c(S)c1Br	263624554	RNHBTXVHXBVZIQ-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CCc1ncnc(NCc2csc(-c3ccco3)n2)c1F	301962168	MZHXKUFEZKGDNN-UHFFFAOYSA-N	304.350	3.507	0	50	DHAA	
Fc1ccc2nc(CN3CCC[C@@H](C[C@H]4CCOC4)C3)oc2c1	371447861	OSLAVLMPARBOCI-UONOGXRCSA-N	318.392	3.606	0	50	DHAA	
COCC1(CNC2CCN(c3ccc(F)cc3)CC2)CCCC1	534655516	CMPVUNZMRIWMLT-UHFFFAOYSA-N	320.452	3.591	0	50	DHAA	
CCC(=O)Nc1cc(Cl)ccc1C(=O)N1[C@H](C)CC[C@H]1C	952869393	IEWUFTSRZOSPQN-GHMZBOCLSA-N	308.809	3.702	0	50	DHAA	
CC(C)(C)c1nccc(NCc2ccccc2-c2ncc[nH]2)n1	1354265663	ABXZVAJBIUWHIO-UHFFFAOYSA-N	307.401	3.776	0	50	DHAA	
Oc1cc(C2CCN(c3cccc(C(F)(F)F)n3)CC2)ccn1	1772806355	XBMQIWVPEABGAY-UHFFFAOYSA-N	323.318	3.585	0	50	DHAA	
COc1ccc(F)cc1-c1nccn1-c1cccc2c1CCO2	1772815690	SSKYEXPSIDDCNH-UHFFFAOYSA-N	310.328	3.622	0	50	DHAA	
COc1cc(F)ccc1-c1nccn1CC[C@H]1CCCOC1	1857680723	NIZGQIISBJQYBC-CYBMUJFWSA-N	304.365	3.515	0	50	DHAA	
CN(C(=O)C1CCC(C(C)(C)C)CC1)[C@@H]1CCN(CC2CC2)C1	1875334763	DBNRQYKGLGCICD-DAWZGUTISA-N	320.521	3.782	0	50	DHAA	
O[C@@H]1CN(CCSc2ccccc2)CC[C@@H]1c1ccccc1	2356168367	AIODXEVCCGIMCQ-RTBURBONSA-N	313.466	3.629	0	50	DHAA	
CC(=O)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc(F)cc1	613161	MMWTWRVELKREIG-QGZVFWFLSA-N	300.308	3.662	0	50	DHAA	
COc1ccc(C(=O)NCCSc2ccccc2C)cc1	2863193	HUZDRDXSBKFDPV-UHFFFAOYSA-N	301.411	3.526	0	50	DHAA	
COc1ccccc1OCCNC(=O)c1cccc2ccccc12	2870087	RODJHKYJSYEGPO-UHFFFAOYSA-N	321.376	3.657	0	50	DHAA	
CCOc1ccc(C(=O)Nc2cc(C)cc(C)n2)c(OCC)c1	6715452	JZVXKEDVZZKRRA-UHFFFAOYSA-N	314.385	3.748	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)c1	10296612	BMFLVUBODQDARW-GOSISDBHSA-N	311.381	3.805	0	50	DHAA	
COc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1	19536299	WSAOTLRZRJTPDK-VMPITWQZSA-N	322.452	3.526	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2cccnc2)n(-c2ccccc2)n1	61718608	KQXJAILVUHUYDG-UHFFFAOYSA-N	306.369	3.643	0	50	DHAA	
COc1ccc(Cn2ccnc2-c2ccnc(C(C)C)n2)cc1	67934431	RAWATHVYNQYHJN-UHFFFAOYSA-N	308.385	3.520	0	50	DHAA	
COc1ccccc1-c1ccc(-n2ccnc2-c2ncc[nH]2)cc1	77339600	NVLHOOANEBMTEB-UHFFFAOYSA-N	316.364	3.938	0	50	DHAA	
COc1cc(OC)c(C(=O)O)cc1Cc1cccc(Cl)c1F	95829917	KMMMWZNGDLRCHZ-UHFFFAOYSA-N	324.735	3.785	0	50	DHAA	
COc1ccccc1-c1noc(C[C@@H]2CCOc3ccccc32)n1	118165487	GSJPMJBLPXIWBI-ZDUSSCGKSA-N	322.364	3.854	0	50	DHAA	
CC[C@@H](c1ccncc1)N(C)C(=O)c1cc(-c2ccccc2)[nH]n1	129716071	WIJNXJZIEFJJLR-SFHVURJKSA-N	320.396	3.695	0	50	DHAA	
Cc1ccc(C)c(NC(=O)c2ccc(-n3nc(C)nc3C)cc2)c1	170643147	XMWMRXQNPKQJOW-UHFFFAOYSA-N	320.396	3.753	0	50	DHAA	
Cc1ccc(N)cc1NC(=O)[C@@H]1C[C@]12CCCc1ccccc12	193468383	LJPHWJNWHBLHON-PXNSSMCTSA-N	306.409	3.810	0	50	DHAA	
CN(CCC[C@H]1CCCO1)Cc1cnc(C2CCCCC2)nc1	215456236	DNMXYKFFWZMQDM-SFHVURJKSA-N	317.477	3.915	0	50	DHAA	
CCn1cc(NC(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)cn1	299759453	RXOUXDYDVAMBBF-UHFFFAOYSA-N	323.400	3.581	0	50	DHAA	
O=C(c1ccnc2ccccc12)N1CC(c2ccccc2F)C1	361211362	HCDIZWHQIIFZFH-UHFFFAOYSA-N	306.340	3.614	0	50	DHAA	
O[C@@H]1C[C@@H](c2ccccc2)N(Cc2cccc3cccnc23)C1	411920377	CELAEBXJLGSYET-MOPGFXCFSA-N	304.393	3.543	0	50	DHAA	
CCO[C@@H](c1noc(-c2cnn3cccc(Cl)c23)n1)C(C)C	904127397	LSNRIPAKVCEBRT-CYBMUJFWSA-N	320.780	3.771	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCCO2)cc1)C1CC=CC1	952963260	JHVXOTJYDYQLOB-QGZVFWFLSA-N	301.386	3.539	0	50	DHAA	
COc1ccc(-c2cc(C)c3nc(C)nn3c2)c2ccc(C)nc12	1506429640	YFYNBENAQBDKIN-UHFFFAOYSA-N	318.380	3.878	0	50	DHAA	
NC(=O)c1cc(Cl)ccc1OCc1nsc2ccccc12	1651708413	AXXSAJWOBQVLSQ-UHFFFAOYSA-N	318.785	3.628	0	50	DHAA	
Cc1cc(F)cc([C@@H](C)N[C@@H](C)C(=O)Nc2cccnc2C)c1	1875284761	LGDPBNNCRKMASY-OCCSQVGLSA-N	315.392	3.515	0	50	DHAA	
CCc1c(C(=O)Nc2cc(C3CC3)nc(C)n2)csc1C	2325840598	HSIHOQNGFDOASP-UHFFFAOYSA-N	301.415	3.847	0	50	DHAA	
C[C@H]1C[C@H](CO)CN(Cc2cccc3cc(Cl)ccc23)C1	2325855808	PRRSBHGZUGRQDA-KBPBESRZSA-N	303.833	3.944	0	50	DHAA	
Clc1ccc2nc(C3(c4ccccc4)CCNCC3)cn2c1	2356135467	GEGMFUZDCOKFGY-UHFFFAOYSA-N	311.816	3.657	0	50	DHAA	
CCOC(=O)c1cc(C)sc1NC(=O)c1ccccc1F	227408	WCDQRIDCMFPPEM-UHFFFAOYSA-N	307.346	3.625	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1ccc(C(C)=O)cc1	436044	UPARRUJJALUIFK-UHFFFAOYSA-N	303.745	3.804	0	50	DHAA	
CCOc1cc(OCC)cc(C(=O)Nc2ccc(F)cc2)c1	447692	FLOXFZRASQQZFL-UHFFFAOYSA-N	303.333	3.875	0	50	DHAA	
Cc1ccccc1C(=O)N/C(=C/c1ccc(Cl)cc1)C(=O)O	465994	OIYIAFHIIUDIFN-XNTDXEJSSA-N	315.756	3.504	0	50	DHAA	
COc1ccc2c(c1)c(C(=O)COc1ccccc1)c(C)n2C	478487	OEFCFRLCYXIPDM-UHFFFAOYSA-N	309.365	3.757	0	50	DHAA	
Cc1ccnc(SCC(=O)c2ccc(Br)cc2)n1	620543	DCEROJOMVVUYJX-UHFFFAOYSA-N	323.215	3.523	0	50	DHAA	
COc1cc(C(=O)Nc2cccc(F)c2)ccc1OC(F)F	2797537	MLUGXQSVGCAOEZ-UHFFFAOYSA-N	311.259	3.688	0	50	DHAA	
Brc1cccc(OCCNCc2ccccc2)c1	2823339	PXSGIEQEDVHWHJ-UHFFFAOYSA-N	306.203	3.618	0	50	DHAA	
O=S(=O)(Nc1ccccc1)c1ccc(Cl)c(Cl)c1	2884556	DIKJRNOHDICRPG-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
CCCc1ccc(OCCNC(=O)/C=C/c2ccccc2)cc1	3002252	OAFCXDYETQHXJA-SDNWHVSQSA-N	309.409	3.848	0	50	DHAA	
Cc1nc2ccccc2nc1SCC(=O)Nc1ccccc1	3074634	MMNSOGNAJWSEGI-UHFFFAOYSA-N	309.394	3.669	0	50	DHAA	
CN(CC(F)(F)C(F)F)[S@@](=O)c1ccc2ccccc2c1	4484611	XCGLRDVDSDSYAV-OAQYLSRUSA-N	319.323	3.695	0	50	DHAA	
O=C(Nc1ccccc1)N1CCN(c2ccccc2Cl)CC1	4749455	QOWBEBHCERXKOY-UHFFFAOYSA-N	315.804	3.694	0	50	DHAA	
CCc1c(C(=O)Nc2ccc(OC)cc2OC)csc1C	13326317	NRVJQKRCGDYULX-UHFFFAOYSA-N	305.399	3.888	0	50	DHAA	
Cc1cnc(CNCc2cnc(-c3ccccc3C)s2)cn1	65470701	RMIXYBPFNQXRSC-UHFFFAOYSA-N	310.426	3.507	0	50	DHAA	
CCc1c(C(=O)Nc2cnc3n2CCCC3)[nH]c2ccccc12	67789771	SCGUZJYPWDNLMW-UHFFFAOYSA-N	308.385	3.515	0	50	DHAA	
CC[C@@]1(CO)CCCN(Cc2nc(-c3ccccc3)cs2)C1	91664146	GJAKZPBGCUWDDH-GOSISDBHSA-N	316.470	3.795	0	50	DHAA	
O=C(c1cccc([C@H]2CCCNC2)c1)N1CCCCCCC1	95391511	KDHKUNYKALXHBQ-SFHVURJKSA-N	300.446	3.560	0	50	DHAA	
c1cc(-c2noc(C3CCN(C4CCCCC4)CC3)n2)ccn1	96140038	SSYNHXXGXJWEFH-UHFFFAOYSA-N	312.417	3.644	0	50	DHAA	
CCc1ccccc1OC(=O)C[C@@H]1OCCc2ccsc21	170621161	UPBNROHIPBRXKP-HNNXBMFYSA-N	302.395	3.920	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccn1	180595005	GTIIPEKEPXBUFV-UHFFFAOYSA-N	310.275	3.751	0	50	DHAA	
CCOc1ccc(-c2ccc(CN3CCC[C@@H](O)CC3)o2)cc1	215106617	OZAXQNKZWSUJRJ-MRXNPFEDSA-N	315.413	3.692	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1cnn(Cc2ccccc2)c1	215182591	PQCNOOYEETWKTI-SFHVURJKSA-N	309.413	3.502	0	50	DHAA	
C[C@@H]1[C@@H](NS(=O)(=O)C2=Cc3ccccc3CC2)CCC[C@H]1C	252452913	NIVFFJPVZVBVHH-GLJUWKHASA-N	319.470	3.718	0	50	DHAA	
C[C@H](OC(=O)c1cc2[nH]cnc2cc1F)c1cccc(F)c1	253424590	IDXDLUZWAAMIEE-VIFPVBQESA-N	302.280	3.759	0	50	DHAA	
C[C@@H]1CC(c2noc(CCC(=O)NC3CCCC3)n2)C[C@@H](C)C1	332882194	HTSGTBPDBHBHIW-STQMWFEESA-N	319.449	3.601	0	50	DHAA	
CN(C)c1ncc(CN[C@@H]2CCc3sc(Cl)cc32)s1	352480778	KUIAPNPNZYPHRP-SNVBAGLBSA-N	313.879	3.701	0	50	DHAA	
O=C(NCc1cc(F)c(F)cc1F)c1ccc2scnc2c1	426444650	QZUJLNWJIADNMU-UHFFFAOYSA-N	322.311	3.644	0	50	DHAA	
O=C(O)c1c(-c2sccc2Br)noc1C1CC1	675058012	UXHGASYXQWWGHL-UHFFFAOYSA-N	314.160	3.741	0	50	DHAA	
Cc1cc2ncc([C@H](C)N[C@@H]3CCSC(C)(C)C3)c(C)n2n1	903283776	NAUIITDUAKGIKE-GXTWGEPZSA-N	318.490	3.671	0	50	DHAA	
CC[C@H]1c2ccccc2CN1C(=O)Nc1cnn(CC2CC2)c1	930255737	OIALZFVVWSCOEB-KRWDZBQOSA-N	310.401	3.792	0	50	DHAA	
Cc1onc(-c2cccs2)c1C(=O)N[C@H](C)Cc1ccco1	1337029436	FEIQEOIAFWVRPH-SNVBAGLBSA-N	316.382	3.666	0	50	DHAA	
FC(F)(F)c1ccc(C2=N[C@H]3c4ccccc4C[C@H]3O2)nc1	1569985925	DSZOIEZWGDCKLK-KGLIPLIRSA-N	304.271	3.543	0	50	DHAA	
CC(C)(C)SCc1nnc2sc(-c3ccccc3)nn12	1772491169	MPXFZMGFBWCCQO-UHFFFAOYSA-N	304.444	3.885	0	50	DHAA	
Clc1ccc(OC[C@H]2CC3CCN2CC3)c(-c2ccno2)c1	1857690539	MXULCLFCKNWQOY-CQSZACIVSA-N	318.804	3.858	0	50	DHAA	
Cn1ccc2cc(-c3nccn3CCC[C@H]3CCOC3)ccc21	1857706675	ZSVFJLRIHLDULK-HNNXBMFYSA-N	309.413	3.859	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1ncc(CC(C)C)s1	1875261695	DBLQKCYJGDHSCL-UHFFFAOYSA-N	304.415	3.993	0	50	DHAA	
COc1nc(CN(C)Cc2ccc3cnccc3c2)ccc1C	2325775495	ZAGSPBXXHSFITA-UHFFFAOYSA-N	307.397	3.579	0	50	DHAA	
Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C	45867	RAVOBQYXESYQKH-UHFFFAOYSA-N	323.805	3.761	0	50	DHAA	
COc1ccc(C(=O)Nc2c(Cl)ccc3nsnc23)cc1	2436727	SWYFZOMPQZNUQT-UHFFFAOYSA-N	319.773	3.606	0	50	DHAA	
C[C@@H]1C(c2ccc(Cl)cc2)=[N+]([O-])[C@@](C)(c2ccccc2)N1O	4819962	FLUZNXLMFXJQIA-PXAZEXFGSA-N	316.788	3.606	0	50	DHAA	
COc1ccc(NC(=O)c2cccc(OC(C)=O)c2)cc1Cl	4840919	PGBRLCIPYFVADU-UHFFFAOYSA-N	319.744	3.526	0	50	DHAA	
CCOCCOc1ccccc1C(=O)Nc1ccc(C)cc1C	9824793	BUVCLFDKXOSRCG-UHFFFAOYSA-N	313.397	3.971	0	50	DHAA	
O=C(Nc1ccccc1)Nc1cccc(OC[C@H]2CCCO2)c1	10296725	NAWOENWFVFBKGS-QGZVFWFLSA-N	312.369	3.888	0	50	DHAA	
CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C2CCCC2)C1	12749674	ZRLVGCJPINNMJD-HXUWFJFHSA-N	315.457	3.817	0	50	DHAA	
C[C@H](Sc1ccccc1)C(=O)Nc1ccccc1C(=O)O	13166049	WOSDWKNTAINYLY-NSHDSACASA-N	301.367	3.504	0	50	DHAA	
C[C@@H]1CN(C(=O)c2cc3c(s2)CCCCCC3)C[C@@H](C)O1	16604744	BJMOIPIDLJKIAG-CHWSQXEVSA-N	307.459	3.657	0	50	DHAA	
CCOc1cc(-c2nc3cnn(C(CC)CC)c3[nH]2)ccc1O	19953379	FGCRVUTXAFQHME-UHFFFAOYSA-N	314.389	3.892	0	50	DHAA	
c1ccc(C(CCN[C@@H]2CN3CCC2CC3)c2ccccc2)cc1	22027711	SEUGZNBDXCNTCQ-JOCHJYFZSA-N	320.480	3.892	0	50	DHAA	
CC[C@H](CO)N(Cc1cc(C(C)(C)C)n[nH]1)Cc1cccs1	55153545	FSKVLZLFPRDRTP-CQSZACIVSA-N	321.490	3.542	0	50	DHAA	
CS[C@@H](C)CCN(C)Cc1cn[nH]c1-c1ccc(F)cc1	67654138	NUEJFWUPPAQKJV-LBPRGKRZSA-N	307.438	3.789	0	50	DHAA	
CN(Cc1ccccc1)c1ncccc1CNc1ncccc1F	67880500	QFNLLHSVYWFZLU-UHFFFAOYSA-N	322.387	3.864	0	50	DHAA	
CN(Cc1nc2ccccc2[nH]1)Cc1cccc2ncccc12	72147864	UEIKOQBDUDSZNX-UHFFFAOYSA-N	302.381	3.743	0	50	DHAA	
Cc1ncsc1CCCNc1cc(C(C)C)nc2ccnn12	72473919	KKOZZZOFWGAWSB-UHFFFAOYSA-N	315.446	3.662	0	50	DHAA	
O=C(C1CCCCC1)N1CCC[C@H](c2nccn2CC2CC2)C1	82137011	HDLMEIIPDIAUCT-KRWDZBQOSA-N	315.461	3.579	0	50	DHAA	
CN1CCCC[C@@H]1CCC(=O)NC1(c2ccccc2Cl)CC1	95365696	IXBPRGGZCREELO-CQSZACIVSA-N	320.864	3.710	0	50	DHAA	
CCCCn1nc(C2CC2)nc1-c1cc(-c2ccc(C)o2)n[nH]1	96152840	XDYQLVKUBDCYIC-UHFFFAOYSA-N	311.389	3.914	0	50	DHAA	
O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc2[nH]c(=S)sc2c1	100644792	RULDCEFLBBDYIR-UWVGGRQHSA-N	318.423	3.638	0	50	DHAA	
Cc1cc(C)c2cc(CNCc3ccc(C(=O)O)cc3)[nH]c2c1	170090886	HWLNPNCPQRVWPM-UHFFFAOYSA-N	308.381	3.773	0	50	DHAA	
O=C(c1cnc2ccccc2n1)N1CC=C(c2cccs2)CC1	172094083	HCPVMJFAKBGKLH-UHFFFAOYSA-N	321.405	3.621	0	50	DHAA	
Cc1ccc2c(c1)[C@H](N[C@@H](c1cccnc1)c1ncc[nH]1)CCC2	195085781	NFHPSMSZWNJHII-MOPGFXCFSA-N	318.424	3.870	0	50	DHAA	
Cc1ccc(C(=O)NC2(CC(=O)O)CCCCC2)c(Cl)c1	235862664	NVLUWNQWMZUMOK-UHFFFAOYSA-N	309.793	3.556	0	50	DHAA	
Cc1ccc2c(c1)[C@H](N[C@H]1CCN3CCC[C@H]3C1)CCS2	252513343	YNYXFUJWEBREGC-YQQAZPJKSA-N	302.487	3.748	0	50	DHAA	
Cc1cnc(C2CCN(C(=O)Cc3ccccc3C)CC2)s1	278434066	HAYMWVQZIPZHBE-UHFFFAOYSA-N	314.454	3.709	0	50	DHAA	
Cc1ccn(-c2ccc(NC(=O)N3CC[C@@H]4CCC[C@@H]43)cc2)n1	329144817	WPEPNEJAWHWRSU-YOEHRIQHSA-N	310.401	3.587	0	50	DHAA	
c1cc(-c2cn3c(n2)CCCC3)ccc1NCC[C@@H]1CCOC1	408514306	CCOIVJPFCMTLME-OAHLLOKOSA-N	311.429	3.725	0	50	DHAA	
CC(C)(C)c1cc(C(=O)NC2(c3ccccc3F)CC2)no1	607836078	MJYCWZKTNFOHJR-UHFFFAOYSA-N	302.349	3.530	0	50	DHAA	
O=C([C@H]1C[C@@]1(F)c1ccccc1)N1CCC=C(c2cccnc2)C1	655077875	VRNVMLXQABABFQ-UYAOXDASSA-N	322.383	3.582	0	50	DHAA	
CC[C@@H](Cc1ccco1)NCc1nc2ccc(Cl)cc2[nH]1	822620683	WHVKBNKMXBMIDV-LBPRGKRZSA-N	303.793	3.920	0	50	DHAA	
Cc1cccc(C(C)(C)C)c1NC(=O)N(C)Cc1c[nH]nc1C	823633564	HYVYPKUICZETSZ-UHFFFAOYSA-N	314.433	3.988	0	50	DHAA	
CCN1CCC[C@H]1C(=O)N(C)Cc1ccc(-c2ccccc2)cc1	952977829	WASJZFXVWVQUSK-FQEVSTJZSA-N	322.452	3.796	0	50	DHAA	
Cc1cccc(NC(=O)CCNCc2ccc3c(ccn3C)c2)c1	952985486	HLSCLESJOCCCCG-UHFFFAOYSA-N	321.424	3.605	0	50	DHAA	
CC(C)c1noc([C@@H]2CCCN2c2ncnc3ccsc23)n1	1529146413	OJTXVBYIERPBSP-NSHDSACASA-N	315.402	3.539	0	50	DHAA	
CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cccc(Cl)c1C	1857670184	ZSWQNNCKOBJSDJ-FABXCBLPSA-N	321.804	3.506	0	50	DHAA	
CCN1CCC[C@H]1Cn1ccnc1-c1ccc2ncccc2c1	1857683549	JAVIONCZPVJHLJ-KRWDZBQOSA-N	306.413	3.583	0	50	DHAA	
CC[C@H](CC(=O)N1CCC[C@@]1(C)CCCO)CC(F)(F)F	2325779928	QQLNERHKSDBKLK-OCCSQVGLSA-N	309.372	3.509	0	50	DHAA	
CC1(C)CC2=NN(C(=O)c3ccco3)[C@H](c3ccccc3)[C@H]2CO1	54397	XPWQEOGWPADSKG-WMLDXEAASA-N	324.380	3.648	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2nc(C(C)(C)C)cs2)cc1	412636	NPTTWAOWEDNQJF-UHFFFAOYSA-N	304.415	3.767	0	50	DHAA	
O=C(Cc1ccccc1)OCC(=O)c1ccc2ccccc2c1	461875	RFDZHVLZJXQTBR-UHFFFAOYSA-N	304.345	3.808	0	50	DHAA	
CC(=O)Nc1ccccc1C(=O)OCc1ccc(Cl)cc1	482439	MMLJAYWTXFVJGI-UHFFFAOYSA-N	303.745	3.655	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1Cl	513728	PSAUKVZLEVDYNN-UHFFFAOYSA-N	303.745	3.804	0	50	DHAA	
CCCC(=O)N(CCc1ccccc1)c1cccc([N+](=O)[O-])c1	5307932	AAACSPUQAQWSIR-UHFFFAOYSA-N	312.369	3.971	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2cc(-c3ccccc3F)no2)c1	6872732	JBTHYWSTKGJLTI-UHFFFAOYSA-N	312.300	3.747	0	50	DHAA	
CCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1	16580484	NWEFOOWSVCVFPP-UHFFFAOYSA-N	318.398	3.725	0	50	DHAA	
C[C@H]1CN([C@H](C)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1	23280739	JPXWTDOUGVVMTG-UPJWGTAASA-N	301.352	3.746	0	50	DHAA	
CCN(C/C=C/c1ccccc1)C(=O)c1c(C)nn(CC)c1C	55227017	QGJGGOMAWNSOCJ-JLHYYAGUSA-N	311.429	3.695	0	50	DHAA	
CC(C)n1cc(CN(Cc2ccsc2)C[C@@H]2CCCO2)cn1	55227957	WZRAOVVDARXQLL-KRWDZBQOSA-N	319.474	3.707	0	50	DHAA	
CCCN(Cc1ccccc1OC)C(=O)CC1CCC(=O)CC1	55271676	XLAVWURYZUHEMG-UHFFFAOYSA-N	317.429	3.583	0	50	DHAA	
O=C(c1ccccn1)N1CCC[C@H](CCc2ccc(F)cc2)C1	71746988	MDXIEMHSMQUUMN-MRXNPFEDSA-N	312.388	3.706	0	50	DHAA	
CCCCc1nc(-c2nccn2[C@H](C)c2ccc(C)nc2)c[nH]1	72158856	YKLQHHCMGVODMY-CQSZACIVSA-N	309.417	3.929	0	50	DHAA	
CC(C)C[C@H](O)C1CCN(C(=O)c2ccc3occc3c2)CC1	77322909	HUVDNDHWVCRUGK-KRWDZBQOSA-N	315.413	3.692	0	50	DHAA	
O=C(CCn1cc(Cl)cn1)N1CCCCC[C@H]1c1ccco1	91433853	BPDZQPBRXWEZFY-AWEZNQCLSA-N	321.808	3.664	0	50	DHAA	
CCCc1nc(C(=O)N[C@H](C)c2cccc(OC)c2)cs1	91636220	MAKADXHCTOTNHJ-LLVKDONJSA-N	304.415	3.595	0	50	DHAA	
Clc1cccc2ccc(-c3cn(Cc4ccoc4)nn3)nc12	91678294	YTNQXSDCUFYKOC-UHFFFAOYSA-N	310.744	3.788	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(C(=O)Nc2ccc(C)cc2)C1	91769877	DIJRHAPTRQFOFT-OAHLLOKOSA-N	312.417	3.623	0	50	DHAA	
c1ccc2c(c1)OC1(CCC1)C[C@@H]2NCCN1CCCCC1	128262038	FWZFXCLHMZAPDY-KRWDZBQOSA-N	300.446	3.508	0	50	DHAA	
c1ccc([C@@H]2CCN(Cc3ccccc3N3CCOCC3)C2)cc1	155073012	RVZINNJNWRJPKM-LJQANCHMSA-N	322.452	3.513	0	50	DHAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)c2cc(C3CC3)on2)C1	172049167	OCCKYYLDGOFUIM-LJQANCHMSA-N	310.397	3.746	0	50	DHAA	
CSC[C@H](C)C(=O)Nc1cnccc1-c1cccc(F)c1	177527957	RLHABILUHQEABK-NSHDSACASA-N	304.390	3.825	0	50	DHAA	
COC[C@@H](Nc1ccc2nc(C3CC3)oc2c1)C1CCOCC1	188358827	QAGISJOOTILOKJ-MRXNPFEDSA-N	316.401	3.559	0	50	DHAA	
C[C@H](c1ccccc1)N(C)Cc1cc(=O)oc2cc(O)ccc12	193650072	HRNHOXFULDDJFM-CYBMUJFWSA-N	309.365	3.692	0	50	DHAA	
CN(Cc1noc(C2CCCC2)n1)Cc1cccc2cc[nH]c12	215933569	XEWMLBAEVXRQPZ-UHFFFAOYSA-N	310.401	3.841	0	50	DHAA	
COc1cccc([C@@H]2CCCCN2Cc2cccc3nonc23)c1	216370181	LBHSMMVQDAVCNK-SFHVURJKSA-N	323.396	3.959	0	50	DHAA	
CC(C)=C[C@@H]1[C@@H](C(=O)N2CCC[C@@H](n3ccnc3C)C2)C1(C)C	229429849	UVOHZKQOAFWNQQ-ZACQAIPSSA-N	315.461	3.593	0	50	DHAA	
CC[C@@H]1CCCN(C[C@H]2CO[C@H](c3ccc(Cl)cc3)O2)C1	240333441	FDFYOMATIOQVAJ-COXVUDFISA-N	309.837	3.876	0	50	DHAA	
CCN(Cc1nc(-c2ccsc2)no1)[C@@H]1CCOC(C)(C)C1	289808450	NHYLKXNCPQPFHQ-CYBMUJFWSA-N	321.446	3.578	0	50	DHAA	
CCc1n[nH]c2c1CN(C(=O)Nc1cccc3cc(C)oc13)CC2	299771648	VHSRVZLIFGBUFT-UHFFFAOYSA-N	324.384	3.617	0	50	DHAA	
CCNC(=O)N1CCC[C@@H](c2nc3ccccc3n2C(C)C)C1	331639679	USNKWKBOLCVWSW-CQSZACIVSA-N	314.433	3.526	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)c1ccc(C)n1C(F)F	426420005	RHXDCJLKUIBHGZ-UHFFFAOYSA-N	307.344	3.639	0	50	DHAA	
CCN(C(=O)N1CCC[C@@H](c2c[nH]c3ncccc23)C1)C(C)C	874435392	QWFMBNZJGAEGKV-CQSZACIVSA-N	314.433	3.593	0	50	DHAA	
O=C(CSc1ccncc1)N(C/C=C/c1ccccc1)C1CC1	952977782	YOKXZNDXIJLYLW-QPJJXVBHSA-N	324.449	3.878	0	50	DHAA	
COc1ccccc1-c1ccc(C(=O)Nc2cn(C)nc2C)cc1	1529194849	DJBYJUWOFFLPOA-UHFFFAOYSA-N	321.380	3.656	0	50	DHAA	
O=C(c1ccc(-c2ccccc2)[nH]1)N(CC(F)F)CC(F)F	1775987942	ATVIQSIFQPGBBE-UHFFFAOYSA-N	314.282	3.654	0	50	DHAA	
Cc1ccc(Br)cc1[C@H](C)N[C@@H](C)c1cc[nH]n1	2325758161	APGRXPNNHWGHDI-QWRGUYRKSA-N	308.223	3.892	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](NC(=O)NCc2cccc3c2CCC3)C1	2325842848	KOSSBNJURYNRSA-HALDLXJZSA-N	300.446	3.799	0	50	DHAA	
CCOC(=O)c1ccc(Nc2ncnc3ccc(C)cc23)cc1	122940	RDXWHRXAEHLSIG-UHFFFAOYSA-N	307.353	3.859	0	50	DHAA	
CCOC(=O)Oc1c(-c2ccccc2)oc2ccccc2c1=O	150942	OEMAMBSFDOPAPZ-UHFFFAOYSA-N	310.305	3.995	0	50	DHAA	
CC1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1	171222	IJOCLPMYJPNAEI-UHFFFAOYSA-N	305.377	3.770	0	50	DHAA	
CCOc1ccc(N2C(=O)C[C@@H]([C@H](C)c3ccccc3)C2=O)cc1	261252	SCYNSNREGRUGKA-KDOFPFPSSA-N	323.392	3.769	0	50	DHAA	
C[C@H]1C(c2ccccc2)=[N+]([O-])[C@@](C)(c2ccc(Cl)cc2)N1O	443228	DTVMNQRNCCSXAT-SJCJKPOMSA-N	316.788	3.606	0	50	DHAA	
CCNC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1	450323	SQDJQNCZAFYSME-BUHFOSPRSA-N	317.392	3.689	0	50	DHAA	
COc1ccccc1OCCOCCOc1ccccc1Cl	1720454	OOUHRFYTPVYXCY-UHFFFAOYSA-N	322.788	3.823	0	50	DHAA	
Cc1cc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)c(C)cc1Cl	6527744	YXZVXPXOGMCUNF-STQMWFEESA-N	315.866	3.908	0	50	DHAA	
CCc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1	6697286	PLWWXKIBTBXRQZ-UHFFFAOYSA-N	307.806	3.667	0	50	DHAA	
COc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1	55543491	FRZXMCOKMYYZNZ-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
CC(=O)Nc1ccc(-n2ccnc2[C@@H]2CCOC(C)(C)C2)cc1	82133942	IKBYJTHAHADEST-CQSZACIVSA-N	313.401	3.503	0	50	DHAA	
O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc2[nH]c(=S)sc2c1	100644791	RULDCEFLBBDYIR-AOOOYVTPSA-N	318.423	3.638	0	50	DHAA	
Cc1cncc(CNCC2=Cc3cc(Cl)ccc3OC2)c1	123126216	YULFZPCDKKZACS-UHFFFAOYSA-N	300.789	3.609	0	50	DHAA	
C[C@]1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)CCCO1	154395299	NAJMCTGMKUCYKZ-MRXNPFEDSA-N	311.784	3.539	0	50	DHAA	
CC1=CCC[C@H](C)[C@H]1CNc1ccccc1CS(C)(=O)=O	191083561	JQBLVDPOGLBTLI-HOCLYGCPSA-N	307.459	3.636	0	50	DHAA	
O=C(Nc1cnns1)N1CCC[C@H]1CCC1CCCCC1	192352399	HVAKEFKBEDYKNX-ZDUSSCGKSA-N	308.451	3.895	0	50	DHAA	
CC[C@@H](C(=O)NC(C)(C)c1nccs1)c1ccc(OC)cc1	195266712	INGQDQOUXROQJY-CQSZACIVSA-N	318.442	3.697	0	50	DHAA	
CN(Cc1ccc2cc(F)ccc2n1)Cc1cc(C2CC2)n[nH]1	215272278	LRNUXAWYABJTSG-UHFFFAOYSA-N	310.376	3.606	0	50	DHAA	
CCCCc1nc(Cl)c(CN2CCOC3(CCCC3)C2)[nH]1	216061929	HGZFBCPXXCSFGK-UHFFFAOYSA-N	311.857	3.551	0	50	DHAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1cccc(Cl)c1Cl	239235538	WDEUJPRLZBNNNW-LDDIKCJXSA-N	310.180	3.529	0	50	DHAA	
COc1cccc(Cl)c1CNC(=O)c1ccc(F)cc1F	241121796	JDYQBFKSCPEIST-UHFFFAOYSA-N	311.715	3.557	0	50	DHAA	
CC(C)N(C[C@@H]1C[C@H]1C)C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	252486951	POFDVCWVOVTHHK-WFRMJPKYSA-N	319.489	3.601	0	50	DHAA	
CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1ccc(F)nc1F	253424972	MZOOHYJFOWZXOV-QMMMGPOBSA-N	323.265	3.555	0	50	DHAA	
O=C(O)[C@H]1CCCCN1Cc1cc(C(F)(F)F)ccc1Cl	263375557	AJIXXQNRPZWELF-GFCCVEGCSA-N	321.726	3.798	0	50	DHAA	
FC(F)Oc1cc(Br)ccc1OC(F)(F)F	263624281	OYCPVIPLYSDHLU-UHFFFAOYSA-N	307.012	3.949	0	50	DHAA	
Cc1cccnc1[C@H]1CCC[C@H](Nc2ccc3nn[nH]c3c2)C1	329818086	FQNIGEAOMCBUDM-KBPBESRZSA-N	307.401	3.800	0	50	DHAA	
CCCn1nccc1C1CCN(C(=O)c2csc(C)c2)CC1	367671901	IOJUQYPZUJEFPS-UHFFFAOYSA-N	317.458	3.683	0	50	DHAA	
O=C(Nc1cccc(CN2CCCC2)c1)[C@H]1CCc2ccccc21	827762971	AMYLWGWRMWGCEL-FQEVSTJZSA-N	320.436	3.951	0	50	DHAA	
CC(C)[C@H]1CCN1C(=O)c1cccc(Nc2nccs2)c1	935251050	KGEHUFILZGGAFK-CQSZACIVSA-N	301.415	3.757	0	50	DHAA	
Cc1c(CN[C@H](Cn2ccnc2)C(C)(C)C)[nH]c2ccccc12	952963646	LGHPHKBNNMDDJF-GOSISDBHSA-N	310.445	3.877	0	50	DHAA	
COc1cc(Cl)cc2cc(C(=O)N3C[C@@H]4C[C@@]4(C)C3)oc12	1772806329	WQMMURRMMSTLPK-QFYYESIMSA-N	305.761	3.577	0	50	DHAA	
O=Cc1cn(C(F)(F)[C@H](F)OC(F)(F)F)c2ccccc12	1775956528	KJAYLLVYYQCRIB-SNVBAGLBSA-N	311.181	3.835	0	50	DHAA	
CCOP(=O)(Cc1sncc1Br)OCC	1776004487	SJCKAJITNIWSTG-UHFFFAOYSA-N	314.141	3.672	0	50	DHAA	
O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1nccs1	2325760662	GNRMNRLDZFLAIR-INIZCTEOSA-N	323.421	3.598	0	50	DHAA	
Cc1sc(Cl)nc1C(=O)Nc1ccc(-c2cn[nH]c2)cc1	2325854839	XKQREAUGWOAMIP-UHFFFAOYSA-N	318.789	3.747	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)Cc3cnn4ccccc34)[C@@H]1C2	2325865475	DNBWJLQRLQBOCX-IRXDYDNUSA-N	324.424	3.803	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2OC)cc1OCC	30132	JWFHAILNLSSNDW-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	biogenic,in-vitro
O=C(OCCN1CCCCC1)C(c1ccccc1)c1ccccc1	289144	BXPWUOQQRMOUIT-UHFFFAOYSA-N	323.436	3.848	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)OC23CCCCC3)c1	308185	SYDGMHQUXFVRMA-AWEZNQCLSA-N	301.386	3.508	0	50	DHAA	
COc1ccc(NC(=O)Cc2ccccc2OC)cc1Cl	311019	XCLCPANSVRHVJR-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)CC(=O)N2	350022	PMWUBELNMPLVOD-NSHDSACASA-N	317.772	3.831	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccc(F)cc1	469545	RXHXGPUTPRWRNV-SNVBAGLBSA-N	323.751	3.894	0	50	DHAA	
COc1ccc(CCNC(=O)/C=C/c2cccc(Cl)c2)cc1	475579	HAMJWOZWTNRDGC-JXMROGBWSA-N	315.800	3.721	0	50	DHAA	
CCc1cccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c1	621414	DUZOPRVSMWFSHA-SFHVURJKSA-N	324.424	3.642	0	50	DHAA	
Cc1cc(OCC(=O)c2ccc(O)cc2O)ccc1C(C)C	1792409	BZBLPIWJDLOVQI-UHFFFAOYSA-N	300.354	3.791	0	50	DHAA	
O=C(c1ccccc1)c1ccc(I)cc1	2562420	OCAJMURFVZWFPX-UHFFFAOYSA-N	308.118	3.522	0	50	DHAA	in-vitro
Cc1ccc(/C=C/C(=O)Nc2c(F)c(F)c(F)c(F)c2F)o1	2748591	MSTYGAXRAQKDJX-SNAWJCMRSA-N	317.213	3.935	0	50	DHAA	
O=C(O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1	4237884	IBFRNWNJNFZWRH-UHFFFAOYSA-N	312.272	3.804	0	50	DHAA	
Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)OC(C)C)cc1	4902040	VDLFRYUBQATXAQ-AQTBWJFISA-N	323.392	3.718	0	50	DHAA	
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C	4970437	NHNHZSFLINURKP-UHFFFAOYSA-N	324.833	3.769	0	50	DHAA	
COc1cc(CNCc2ccc(C)cc2)cc(Cl)c1OC	6697663	XTXGKZRVPGCQAU-UHFFFAOYSA-N	305.805	3.955	0	50	DHAA	
Cc1c(NC(=S)Nc2ccccc2C(F)(F)F)cnn1C	13329411	NDJFLRRLYVEZQN-UHFFFAOYSA-N	314.336	3.556	0	50	DHAA	
Cc1ccc(SCCN(C)C(=O)c2cc(C(C)C)no2)cc1	55283206	ROWCHTFNRICJFB-UHFFFAOYSA-N	318.442	3.971	0	50	DHAA	
CC[C@@H](CO)N(Cc1ccc(F)cc1)C(=O)c1ccc(C)s1	55414028	RJFZHOMXJHEYKH-HNNXBMFYSA-N	321.417	3.609	0	50	DHAA	
Fc1cc(CN2CCCC2)ccc1Oc1ccc(Cl)nn1	67774262	KOXRRWLBJCUTGH-UHFFFAOYSA-N	307.756	3.657	0	50	DHAA	
CC(C)NCc1nc(-c2cccc(F)c2)c(-c2ccccn2)[nH]1	67789719	NNCKWYBCACHTEF-UHFFFAOYSA-N	310.376	3.776	0	50	DHAA	
Cc1cccc(CCN2CCC[C@H](c3ccc(C(=O)O)cc3)C2)n1	95377351	LYLSNMRKWVSNEG-SFHVURJKSA-N	324.424	3.510	0	50	DHAA	
CCCn1cnc2cc(NC(=O)N3CCC(F)(F)CC3)ccc21	96166343	RTWICUSYXUDUSQ-UHFFFAOYSA-N	322.359	3.709	0	50	DHAA	
O[C@H]1CCCN(Cc2cccc(OCc3ccccc3)c2)CC1	97243895	FBBOGDYMCODYSV-IBGZPJMESA-N	311.425	3.612	0	50	DHAA	
CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	137234509	ZTBMOOKXITVSAM-ACZWYYKOSA-N	309.409	3.805	0	50	DHAA	
CCOc1ccccc1-c1nnc(SC[C@H]2CC[C@H](C)O2)o1	170608245	XBXBHKPWDBBEMX-NWDGAFQWSA-N	320.414	3.795	0	50	DHAA	
COCc1cccc(NC(=O)Nc2ccc(O)c(Cl)c2)c1	190932319	JTEMHYUCDINMSK-UHFFFAOYSA-N	306.749	3.836	0	50	DHAA	
C[C@@H](N[C@H]1CCCN(Cc2ccccc2)C1)c1cccc(O)c1	192035562	IHGFPLSCLQUCSY-APWZRJJASA-N	310.441	3.707	0	50	DHAA	
CN(CCc1ccccn1)Cc1cnc(C2CCCCC2)nc1	215395844	OBYSBJYMSBRMDB-UHFFFAOYSA-N	310.445	3.594	0	50	DHAA	
Cc1ccccc1-c1ccccc1C(=O)N[C@@H]1C[C@@H]2OCC[C@@H]21	219612008	KWJRITNXDKKMRR-QRVBRYPASA-N	307.393	3.569	0	50	DHAA	
C[C@H](C1CC1)N(Cc1ccccc1)C(=O)C[C@H](N)c1ccccc1	237479380	MZQDRUSIZBVZDH-UZLBHIALSA-N	322.452	3.904	0	50	DHAA	
CC(C)c1cc(CN(C)Cc2ccc(-n3cccn3)cc2)on1	244633500	GECXEMIHCPPYEQ-UHFFFAOYSA-N	310.401	3.616	0	50	DHAA	
COc1c(F)cc(COc2ccc(C(C)(C)O)cc2)cc1F	252491468	LNBQNVQQAUTHAX-UHFFFAOYSA-N	308.324	3.780	0	50	DHAA	
CN(C(=O)[C@@H]1C[C@@H]1c1ccc2ccccc2c1)[C@@H]1CCCNCC1	364640278	GTISROABBCNHFJ-VAMGGRTRSA-N	322.452	3.544	0	50	DHAA	
C=CC(=O)N(Cc1ccc(OC)c(OC)c1)[C@@H]1CCCC[C@H]1C	408525952	XHGOCZXDFMCKLF-GDBMZVCRSA-N	317.429	3.797	0	50	DHAA	
Cc1cc(F)cc(C)c1C(=O)N1CCC(c2nccs2)CC1	667945312	DRFSXHGWYCPBBF-UHFFFAOYSA-N	318.417	3.919	0	50	DHAA	
Cc1nc2c(C(=O)N[C@H]3CCc4ccc(F)cc43)cccc2o1	684209951	NQWJPRZFFZSEDC-HNNXBMFYSA-N	310.328	3.693	0	50	DHAA	
Cc1ccc(-c2noc([C@H](c3ccccc3)C(C)C)n2)c(O)n1	771136686	XFQDANAUBYBGIA-HNNXBMFYSA-N	309.369	3.934	0	50	DHAA	
Cc1ccc2c(C)cc(N3CC(N4CCCCC4)C3)nc2c1C	1704337647	CGOXZHZFRBLHBZ-UHFFFAOYSA-N	309.457	3.835	0	50	DHAA	
CN1C(=O)C2(CCN([C@H]3CCC(C)(C)C3)CC2)c2ccccc21	1857679941	BNXMNAOESUMRPL-HNNXBMFYSA-N	312.457	3.575	0	50	DHAA	
CC(C)(C)c1ccc([C@H](CO)NCc2ccc3cc[nH]c3n2)cc1	2325779593	QVPQQWLJKAWGRZ-SFHVURJKSA-N	323.440	3.684	0	50	DHAA	
COc1ccc(/C=C/C(=O)Oc2ccc(C)c(C)c2)cc1OC	129429	UHEBNJDZLFKQLT-JXMROGBWSA-N	312.365	3.939	0	50	DHAA	biogenic
O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccccc1	144047	LYTODAQHBXAUIM-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1cccc(Cl)c1	181957	PJZAVYMQTBQPOA-OAHLLOKOSA-N	319.744	3.638	0	50	DHAA	
C[C@H](Cc1cccc(C(F)(F)F)c1)NC1CCC(O)CC1	214121	MCRQNXGPOIQXLV-VCANKDNSSA-N	301.352	3.530	0	50	DHAA	
Cc1ccc([C@H]2C[C@@H](c3cccc(F)c3)n3ncnc3N2)cc1	222175	BTHQEIRJINLYCC-SJORKVTESA-N	308.360	3.872	0	50	DHAA	
CCOC(=O)c1cocc1C(=O)Nc1ccc2ccccc2c1	291997	SMKCDCVLWUJLFA-UHFFFAOYSA-N	309.321	3.862	0	50	DHAA	
CC(=O)Oc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1	301621	PZECMCKZOOZRSV-UHFFFAOYSA-N	314.268	3.650	0	50	DHAA	biogenic
COc1cc(NC(=O)CC(C)C)ccc1NC(=O)c1ccco1	317648	RNLJNOVVLSLENN-UHFFFAOYSA-N	316.357	3.525	0	50	DHAA	
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(C)cc1	448584	IWRQXDUKSTUSCK-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
Cc1nnc2ccc(Oc3ccc(-c4ccccc4)cc3)nn12	499458	ZOOYVJOQVRWZPN-UHFFFAOYSA-N	302.337	3.892	0	50	DHAA	
CCCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2	2472883	AURMSZORSNTLKN-UHFFFAOYSA-N	302.403	3.581	0	50	DHAA	
Cc1cc(C)n2nc3nc(C(F)(F)F)cc(C4CC4)c3c2n1	2782837	NRWYJHUPPRVCNL-UHFFFAOYSA-N	306.291	3.791	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	3147975	SWVYGEGEBOSART-UHFFFAOYSA-N	314.360	3.606	0	50	DHAA	
Cn1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)n1	10847688	ZWAQQEIPGSHQKA-UHFFFAOYSA-N	301.202	3.536	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)Nc1cc(C(C)(C)C)on1	13325987	WMVKFZCPQJEULL-UHFFFAOYSA-N	322.792	3.951	0	50	DHAA	
CNc1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1	14952469	UKLWFLKHQCZXMB-INIZCTEOSA-N	309.413	3.533	0	50	DHAA	
CCOc1cc(CN(C)Cc2cc[nH]n2)ccc1O[C@H](C)CC	55270727	YQZCQASBOLVJBW-CQSZACIVSA-N	317.433	3.618	0	50	DHAA	
COc1ccccc1CCC(=O)Nc1ccnn1C1CCCC1	60953786	DUJOSTGBOWDYSK-UHFFFAOYSA-N	313.401	3.578	0	50	DHAA	
CCC[C@H](NC(=O)c1cc2ccccc2s1)c1nccn1C	67788583	LHBKUNINWHOVSV-ZDUSSCGKSA-N	313.426	3.906	0	50	DHAA	
Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCNC[C@H]1C	71315483	UIEOYPDRZBJLIF-CQSZACIVSA-N	321.424	3.597	0	50	DHAA	
CC(C)c1ccccc1NC(=O)N1CCO[C@H](C(F)(F)F)C1	71712068	IYQMGBAZLSQIHH-ZDUSSCGKSA-N	316.323	3.605	0	50	DHAA	
c1ccc(-c2cc(NCCC[C@@H]3CCOC3)n3nccc3n2)cc1	72125690	JUTGUYFXDYJEQK-OAHLLOKOSA-N	322.412	3.625	0	50	DHAA	
Cc1nc(O)cc(C2CCN(Cc3cc4ccccc4o3)CC2)n1	72140033	QUCSDMAESYRDPU-UHFFFAOYSA-N	323.396	3.616	0	50	DHAA	
Cc1ccc(-c2nccn2C[C@H](c2ccco2)N2CCCC2)o1	72427091	VSZOBGNMGKXQRV-OAHLLOKOSA-N	311.385	3.882	0	50	DHAA	
O=C(c1cnn2ccccc12)N1CCCC[C@@H]1c1ccc(F)cc1	77437698	MAVWXAYJLUOSIZ-QGZVFWFLSA-N	323.371	3.841	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2nc(-c3ccco3)no2)c(C)s1	77505865	MWQBJYDGAFGWFK-SECBINFHSA-N	318.402	3.596	0	50	DHAA	
COc1cccc2c1OC[C@H](Cc1cc(C(C)C)nc(C)n1)C2	95376126	MFJGNIGUEVYMDL-AWEZNQCLSA-N	312.413	3.711	0	50	DHAA	
COc1csc(C(=O)N(c2ccccn2)C2CCCC2)c1	154697211	OYGUQIQEKRNDIA-UHFFFAOYSA-N	302.399	3.741	0	50	DHAA	
COc1ccccc1C(=O)N[C@H]1CCCc2c1[nH]c1ccccc21	169773696	AXNJCBZDSHVOBT-KRWDZBQOSA-N	320.392	3.984	0	50	DHAA	
c1ccc(-c2ccc(CN3CCC[C@@H](c4ncn[nH]4)C3)s2)cc1	215327732	WERMOKIARRFYKK-OAHLLOKOSA-N	324.453	3.913	0	50	DHAA	
CC(C)(NCc1ncnn1C(C)(C)C)c1ccc(Cl)cc1	330032550	PCFASPVGCJJTLV-UHFFFAOYSA-N	306.841	3.711	0	50	DHAA	
CCCn1nccc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1	426420108	LJHOWJLMVVWUPU-MRXNPFEDSA-N	311.429	3.559	0	50	DHAA	
CCC[C@@H]1C=CCN1C(=O)c1ccc(-c2cccc(O)n2)cc1	426429048	WXFOEWQOVPVJQU-MRXNPFEDSA-N	308.381	3.635	0	50	DHAA	
Cc1ccc2ncc(-c3ncccc3C(=O)N3CCCC3)cc2c1	426555842	GJUBTSIACJBRGB-UHFFFAOYSA-N	317.392	3.841	0	50	DHAA	
COC[C@H](NC(=O)c1[nH]ccc1C1CC1)c1cccc(Cl)c1	457804507	KADVGKZDMWPVCU-HNNXBMFYSA-N	318.804	3.663	0	50	DHAA	
Cc1cc(NC(=O)[C@@](C)(CC(=O)O)c2ccc(F)cc2)cs1	634948553	QVQFMWFQJKOHOD-INIZCTEOSA-N	321.373	3.567	0	50	DHAA	
C[C@@H]1C[C@H](CNC(=O)N2CCC[C@H]2CC2CCCC2)[C@@H](C)O1	654595801	XEJKZRAIJNACTE-SRABZTEZSA-N	308.466	3.554	0	50	DHAA	
Cc1sc2ncnc(NC3CCC4(CC3)COC4)c2c1C	882995553	CMIBJQWEGXXSOC-UHFFFAOYSA-N	303.431	3.679	0	50	DHAA	
Cc1ccc2c(c1)CC[C@@H](c1nc(-c3cccnc3C)no1)O2	888102447	BHRMNZSIRBFMHY-INIZCTEOSA-N	307.353	3.815	0	50	DHAA	
CC(C)(C)c1coc(CNc2ccc3c(c2)CCCC(=O)N3)n1	921897731	CBDMRNAWVGOVFH-UHFFFAOYSA-N	313.401	3.859	0	50	DHAA	
CSCCC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1C	952970925	XGZMKQSIODODAJ-UHFFFAOYSA-N	320.458	3.815	0	50	DHAA	
CC(=O)c1cc(CN(C)CC[C@@H](O)c2ccccc2)cs1	1506431220	FDODRXKYSCYACM-MRXNPFEDSA-N	303.427	3.506	0	50	DHAA	
c1ccc(-c2ccc(-c3nccn3C3CCOCC3)cc2)nc1	1857667391	NOHRSTLUCLNTAR-UHFFFAOYSA-N	305.381	3.964	0	50	DHAA	
C[C@@H](NCc1c[nH]nc1-c1ccccc1)c1ccnc(Cl)c1	2325859298	USNUNGRAOFDXKJ-GFCCVEGCSA-N	312.804	3.976	0	50	DHAA	
CCc1cccc(CC)c1NS(=O)(=O)c1ccc(C)cc1	145192	CAXHZJKUHBMSPS-UHFFFAOYSA-N	303.427	3.921	0	50	DHAA	
COc1ccc(OC)c(-c2cc(C(=O)O)c3ccccc3n2)c1	205217	XUHSEFGKTMFMJE-UHFFFAOYSA-N	309.321	3.617	0	50	DHAA	
Fc1ccc(N2COc3cc4c(cc3C2)OCO4)cc1Cl	427649	XURBXHJGQLTFMF-UHFFFAOYSA-N	307.708	3.564	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1sccc1C)CC(=O)N2	1069200	WOHLCMRHDJJFPK-NSHDSACASA-N	303.383	3.548	0	50	DHAA	
CCCCCC[C@H](C(N)=O)C1=NC(C)(C)Cc2ccccc21	1788161	IIJGJKRJUQFMFW-INIZCTEOSA-N	300.446	3.882	0	50	DHAA	
CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2	1800728	DYQSIRGKEAHWMJ-UHFFFAOYSA-N	311.403	3.762	0	50	DHAA	
Cc1cc(OCC(=O)Nc2ccc(F)c(F)c2)ccc1Cl	2763022	ARQNHBADBFHGJH-UHFFFAOYSA-N	311.715	3.944	0	50	DHAA	
COc1cc(C)c(NC(=O)C(=S)NC2CCCCC2)cc1C	4833731	ZUONUTIAPIFYBN-UHFFFAOYSA-N	320.458	3.500	0	50	DHAA	
O=C(Nc1nccs1)c1ccc(OCc2ccccc2)cc1	4868597	RYSMTSPQOMQCPZ-UHFFFAOYSA-N	310.378	3.974	0	50	DHAA	
Cc1nn2c(NN)cc(-c3ccccc3)nc2c1-c1ccccc1	5323366	BMJLPLBZGJGBIX-UHFFFAOYSA-N	315.380	3.657	0	50	DHAA	
Cc1ccc(-c2noc([C@H](C)NC(=O)c3cccc(C)c3)n2)cc1	6702494	QIIHKVASNIIXNS-AWEZNQCLSA-N	321.380	3.844	0	50	DHAA	
C[C@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1	10461529	RCNOCMRNUDHHIT-HNNXBMFYSA-N	322.408	3.811	0	50	DHAA	
Cc1oc(-c2ccc(Cl)cc2)nc1CN(CCO)C(C)C	11661844	IBBPDZUTCNIGGA-UHFFFAOYSA-N	308.809	3.506	0	50	DHAA	
CCCN1CCC[C@H]1C(=O)Nc1ccc(-c2cscn2)cc1	12573800	FYPPFORPRUBLHI-INIZCTEOSA-N	315.442	3.623	0	50	DHAA	
CCOc1cc2c(cc1OCC)[C@H](c1ccc(F)cc1)NCC2	20506854	OZUNBSWLBHFONJ-IBGZPJMESA-N	315.388	3.858	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(C)c(F)c2)no1	43280894	JZNQWYHSAGGRML-OAHLLOKOSA-N	303.337	3.800	0	50	DHAA	
Cc1ccc(CN(C)C(=O)CCCOCc2ccccc2)o1	50551039	CGEQJKAHKWOOKC-UHFFFAOYSA-N	301.386	3.543	0	50	DHAA	
COc1ccnc(CN2CCC[C@H]2c2ccc(F)cc2)c1OC	72165588	ATXRXVPCYXASOQ-INIZCTEOSA-N	316.376	3.575	0	50	DHAA	
c1ccc(Nc2ccc(-n3ccnc3[C@@H]3CCOC3)cn2)cc1	72411021	LHPYICLYYRXIIA-CQSZACIVSA-N	306.369	3.515	0	50	DHAA	
Cc1nccn1CCCC(=O)N(C)[C@@H]1CCCc2ccccc21	95392400	PCVZQYKMRPIBED-GOSISDBHSA-N	311.429	3.508	0	50	DHAA	
COCC(C)(C)C(=O)N[C@@H](C)c1ccccc1C(F)(F)F	97711731	AFSQEHGIMLREQI-JTQLQIEISA-N	303.324	3.555	0	50	DHAA	
C[C@H]1c2ccccc2CCN1C(=O)Nc1ccc2c(c1)OCO2	171683188	YYDDAQREVNGVNW-LBPRGKRZSA-N	310.353	3.567	0	50	DHAA	
CCSCc1cc(C(=O)N2CCCc3ccc(F)cc32)no1	185215570	RAEWBXHEFCSYNV-UHFFFAOYSA-N	320.389	3.660	0	50	DHAA	
CC(C)c1nnc(CCC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)o1	221820173	VXCYHKVNRYYCDJ-FHSNZYRGSA-N	320.433	3.884	0	50	DHAA	
C[C@@H](NCc1ccc(Cl)cn1)c1cccc(-n2ccnc2)c1	225547901	DOTAZFWKZWLLEV-CYBMUJFWSA-N	312.804	3.772	0	50	DHAA	
O=C(c1c(F)cc(F)cc1F)N1CCC=C(c2ccco2)C1	241911221	UARKOSNGKLBPPH-UHFFFAOYSA-N	307.271	3.626	0	50	DHAA	
COCC[C@@H]1CCCCN1C(=O)CCSCc1ccccc1	244601954	DUZLOMBHYDLALI-KRWDZBQOSA-N	321.486	3.728	0	50	DHAA	
Cc1nc(C[C@@H]2CCCN(Cc3ccc([C@H]4C[C@@H]4C)o3)C2)no1	245557453	JZLDBZJEIAQDEB-NOLJZWGESA-N	315.417	3.549	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCC[C@H]2c2cnn(C)c2)cc1C	248084364	BAZLMZOEQBZFAC-OTWHNJEPSA-N	323.440	3.504	0	50	DHAA	
Cc1ccc(NC(=O)c2nc(Br)sc2C)cc1	253432990	QOCHEZAGNSOUOI-UHFFFAOYSA-N	311.204	3.775	0	50	DHAA	
CCN(CCSC(C)(C)C)Cc1nc(O)c2ccccc2n1	253535106	JZZVXHOVIOOFQB-UHFFFAOYSA-N	319.474	3.689	0	50	DHAA	
COC[C@@H](C)Nc1ccccc1NC(=O)c1sccc1C	281506491	QVWLUFBQKNLSAF-GFCCVEGCSA-N	304.415	3.756	0	50	DHAA	
O=C(N[C@@H]1CCc2cc(Cl)ccc21)c1cc(C2CC2)no1	281535093	ASDYCANHTXGZSE-CYBMUJFWSA-N	302.761	3.623	0	50	DHAA	
CCc1nnc(CN2CCC[C@H](c3ccc(F)cc3)CC2)o1	328587104	YYSJZRIZLADZBI-ZDUSSCGKSA-N	303.381	3.541	0	50	DHAA	
COc1ccc2c(c1)N(C(=O)c1occc1C(C)C)C[C@H](C)O2	332019339	GZNNMEYRTDSXPB-LBPRGKRZSA-N	315.369	3.839	0	50	DHAA	
Cc1nnccc1NC(=O)N1CC[C@H](CC(C)(C)C)C1(C)C	333750733	JZMWMHHWWVRZFM-CYBMUJFWSA-N	304.438	3.854	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc([C@@H](C)C(=O)O)c2)c(C)s1	666364875	JXBBEFMPKINWAZ-SNVBAGLBSA-N	303.383	3.805	0	50	DHAA	
Cc1ccc(F)cc1CNC(=O)CC1CC(C)(C)NC(C)(C)C1	827801740	BSXKAZBZENYZJQ-UHFFFAOYSA-N	320.452	3.697	0	50	DHAA	
O=C(O)C[C@H](c1ccccc1)C1CCN(Cc2ccncc2)CC1	901600494	VIIPCJWQIXZUSU-LJQANCHMSA-N	324.424	3.552	0	50	DHAA	
CC1(NC(=O)Nc2cncc(Cl)c2)CCC(F)(F)CC1	932115972	DIRKWDPSQSGUPD-UHFFFAOYSA-N	303.740	3.825	0	50	DHAA	
c1ccc2c(c1)OC1(CCC1)C[C@@H]2NCc1ccc2nonc2c1	932215160	VCWMVFMWLJLITH-KRWDZBQOSA-N	321.380	3.759	0	50	DHAA	
Cc1ncsc1CN1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529126670	MBPSLVRWXBXAGZ-DLBZAZTESA-N	314.454	3.804	0	50	DHAA	
CCNC(=O)c1ccnc(NCCCc2ccccc2Cl)c1	1529187356	SFMBOLLIZWUNQA-UHFFFAOYSA-N	317.820	3.529	0	50	DHAA	
CSc1ccc2c(C)cc(NCc3cn(C)nc3C)nc2c1	1529192143	ORZMUTXORKVNKI-UHFFFAOYSA-N	312.442	3.919	0	50	DHAA	
CSc1cccc(NC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)c1	1704299072	NPLPACFAULYSPL-NVXWUHKLSA-N	320.458	3.567	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccc(O)cc2C)C[C@H](C(C)C)O1	1875248439	QDQMTXLBPIVPBT-SJLPKXTDSA-N	319.445	3.756	0	50	DHAA	
COc1ccc2nc(CNC[C@@H]3C[C@H]3c3ccco3)sc2c1	1875272153	OHDCKQNCNACGDQ-WCQYABFASA-N	314.410	3.791	0	50	DHAA	
C[C@@H](Cc1cnc[nH]1)c1nc(-c2cccs2)nn1C(C)(C)C	1875336367	YCXLROMQPYLXTF-NSHDSACASA-N	315.446	3.831	0	50	DHAA	
O=C(CCN1CCc2ccccc2C1)Nc1ccc2c(c1)CCC2	176280	XGGFCKFLFFWPJS-UHFFFAOYSA-N	320.436	3.562	0	50	DHAA	
COC(=O)N[C@H](c1ccc(F)cc1)C(Cl)(Cl)Cl	284001	ZJVFDJIEZADHKN-MRVPVSSYSA-N	300.544	3.593	0	50	DHAA	
Cc1ccc(NC(=O)Cc2noc(-c3ccccc3)n2)cc1C	325065	YHKXKPZCGDLRNA-UHFFFAOYSA-N	307.353	3.535	0	50	DHAA	
O=C(c1ccccc1)c1ccc(O[C@@H]2CCCCC2=O)cc1O	337268	OVOFNOCNAIVENJ-GOSISDBHSA-N	310.349	3.514	0	50	DHAA	
Cc1cc(CNC(=O)Cc2ccccc2F)c2ccccc2n1	1423954	BZBHBCHUNBPGFZ-UHFFFAOYSA-N	308.356	3.541	0	50	DHAA	
Cc1cc(NC(=O)c2ccco2)nn1Cc1ccc(Cl)cc1	2760972	FGJZZSSGQABJPG-UHFFFAOYSA-N	315.760	3.739	0	50	DHAA	
CCC[C@@H](C)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1	2865388	DSLAUFMJEVMVLB-LLVKDONJSA-N	319.430	3.632	0	50	DHAA	
O=C(CSc1nnc(-c2ccccc2)[nH]1)c1cccs1	4894851	QSLWMECZNBCCKV-UHFFFAOYSA-N	301.396	3.508	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2ccccc2NC(C)=O)cc1	6702666	PXUQGYWEQRASGV-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCN1CCC(NC(=O)Nc2cc(Cl)ccc2Cl)CC1	6725332	CBJGODWINMLLOY-UHFFFAOYSA-N	316.232	3.599	0	50	DHAA	
CCCSc1nc2c3c(sc2c(=O)[nH]1)C[C@@](C)(CC)OC3	9698149	OPHLVKGFJCPXCT-OAHLLOKOSA-N	324.471	3.728	0	50	DHAA	
Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1	11757505	VPVLEBIVXZSOMQ-UHFFFAOYSA-N	318.336	3.705	0	50	DHAA	in-vivo
CC[C@@H]1CN(Cc2cccc(O)c2)Cc2cc(OC)ccc2O1	12245058	NCNHSJCWESDIPN-QGZVFWFLSA-N	313.397	3.574	0	50	DHAA	
NC(=S)N1N=C(c2cccs2)C[C@@H]1c1ccc(Cl)cc1	13675240	JVXISXSBTWERJA-GFCCVEGCSA-N	321.858	3.796	0	50	DHAA	
c1cncc(-c2cccc(-c3ccn(C[C@@H]4CCCO4)n3)c2)c1	23214776	OVQLDOWGEQPARB-SFHVURJKSA-N	305.381	3.791	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)Cc1ccccc1Cl	33269901	RCHGDWMQCFARDC-HNNXBMFYSA-N	318.804	3.851	0	50	DHAA	
C[C@]12C=C[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	43757094	MQKCILYFKAJWDB-QMNUTNMBSA-N	302.458	3.837	0	50	DHAA	
COCCN(Cc1ccc2[nH]ccc2c1)Cc1cccs1	55393334	GUOQAAYBYYRIKX-UHFFFAOYSA-N	300.427	3.878	0	50	DHAA	
C[C@H](c1ccc2ccccc2c1)N(C)C(=O)CCc1cnccn1	67871854	AFOWOVCWGXXQES-OAHLLOKOSA-N	319.408	3.782	0	50	DHAA	
Cc1csc(Cc2nncn2-c2cccc3ccccc23)n1	67884107	ZRMZIZBKHFRFNL-UHFFFAOYSA-N	306.394	3.776	0	50	DHAA	
c1ccc(COc2ccc(-c3noc([C@@H]4CCOC4)n3)cc2)cc1	113718255	XTAMDADYMFPPSF-MRXNPFEDSA-N	322.364	3.820	0	50	DHAA	
C[C@H](C[C@@H](O)c1ccco1)NC1CC(c2ccccc2F)C1	128087913	CWTVOXZOTDZFIR-QROZZAMVSA-N	303.377	3.767	0	50	DHAA	
O=c1[nH]c2ccccc2cc1CN1CCc2c(Cl)cccc2C1	133842386	QUZXMFMGAUEZFL-UHFFFAOYSA-N	324.811	3.740	0	50	DHAA	
COC(=O)c1cc(-c2ccccc2Cl)n(-c2ccccc2)n1	142659490	PYRRURGPMPNDKM-UHFFFAOYSA-N	312.756	3.979	0	50	DHAA	
Cc1cccc([C@H]2CCCN2Cc2nnc(C3CC3)n2C2CC2)n1	181431774	IKSZOEHEZNMFQP-QGZVFWFLSA-N	323.444	3.531	0	50	DHAA	
CC(C)[C@H](C(=O)N[C@@H](C)CCc1ccccc1)c1cccnc1	225490593	HOSADUVULRWIBB-LPHOPBHVSA-N	310.441	3.959	0	50	DHAA	
CN(Cc1c(F)cccc1Cl)C(=O)c1conc1C1CC1	225797710	DLVFSSFYUCAUCL-UHFFFAOYSA-N	308.740	3.617	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2C1	239174596	QHFXQWJKJKDJHS-IEBDPFPHSA-N	312.196	3.919	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@H]1CC1(Cl)Cl	247384279	LQUSKXJRXMOBKS-MHDGFBEUSA-N	312.240	3.973	0	50	DHAA	
CCN1CCC[C@@H]1[C@H]1CCCN1C(=O)CCCc1cccs1	249700905	YEGIBBZXAWFRQE-IAGOWNOFSA-N	320.502	3.546	0	50	DHAA	
CCc1c(C(=O)Nc2cc(F)ccc2C)nnn1-c1ccccc1	252497979	QSUWRDFWFMNOQO-UHFFFAOYSA-N	324.359	3.530	0	50	DHAA	
Cc1ccc(C2CC2)c(C(=O)N2CCO[C@H](c3ccco3)C2)c1	424721874	WNAXHPWTTUOWTH-SFHVURJKSA-N	311.381	3.679	0	50	DHAA	
CN(C)c1nc(-c2ccc(SCc3ccccc3)cc2)nn1C	426465285	TVZINWISOZTTSV-UHFFFAOYSA-N	324.453	3.840	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)c2c(F)cccc2F)C2CC2)c1	534590801	RLBMRDYBGQMNSA-INIZCTEOSA-N	302.324	3.549	0	50	DHAA	
O=C1CCC(c2cc(Cl)sc2Cl)=NN1C12CC(C1)C2	634625060	XGJPCSZBOMVXOD-UHFFFAOYSA-N	315.225	3.934	0	50	DHAA	
CCCCn1nc(-c2c[nH]c3ccccc23)nc1[C@H](O)C(C)C	822888908	WNOSZTLUEWPBAP-MRXNPFEDSA-N	312.417	3.916	0	50	DHAA	
C[C@@H]1NCCO[C@H]1c1ccc(-c2ccc(C3(O)CCC3)cc2)cc1	863976378	CRDKPDHCKFECEJ-MGPUTAFESA-N	323.436	3.775	0	50	DHAA	
Cc1conc1CNC(C)(C)c1ccc(OC(F)(F)F)cc1	878499983	SWOZTHCKKRNRPJ-UHFFFAOYSA-N	314.307	3.907	0	50	DHAA	
CC[C@H](C(=O)Nc1ccc(C)cc1)N(C)Cc1nc(C)cs1	1529153643	SVPPKNURNFFORR-OAHLLOKOSA-N	317.458	3.609	0	50	DHAA	
CCCC[C@H]1CN(C(=O)NCc2cccs2)C[C@@H](C(C)C)O1	1616074640	GXOZDTYYUSHCFF-HOCLYGCPSA-N	324.490	3.873	0	50	DHAA	
CCCc1ccc(CN2CCC(c3ccnc(O)c3)CC2)o1	1772806779	DWXGBXRGSJZOTJ-UHFFFAOYSA-N	300.402	3.712	0	50	DHAA	
Cc1nc(NC(=O)C2CCOCC2)cc(-c2ccccc2)c1C	1857722565	YJVJSIDHHBAOBU-UHFFFAOYSA-N	310.397	3.731	0	50	DHAA	
CCCCn1nc(-c2cccc(F)c2)nc1[C@@H]1C[C@@H]2CC[C@H]1O2	1875245054	HZBHXSRZBBTPTG-ARFHVFGLSA-N	315.392	3.919	0	50	DHAA	
CN1CCN(Cc2cnc3ccsc3c2)c2ccccc2C1	2325720060	YNQRSLDHDMGSJA-UHFFFAOYSA-N	309.438	3.748	0	50	DHAA	
CN(Cc1cc2ccccn2n1)Cc1ccccc1N1CCCC1	2325779059	DFSQMLUVIDAZMC-UHFFFAOYSA-N	320.440	3.567	0	50	DHAA	
O=C1CCCCN1c1ccc(-c2cccc3[nH]ncc23)cc1F	2325861210	IUDMPZSNCSBUOK-UHFFFAOYSA-N	309.344	3.886	0	50	DHAA	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1	128687	IHXXWOOUWYJOHP-UHFFFAOYSA-N	315.394	3.940	0	50	DHAA	
CCC(=O)Nc1nc(-c2cccc(Br)c2)cs1	151115	NNDIKKDYUNGUBR-UHFFFAOYSA-N	311.204	3.921	0	50	DHAA	
Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc3ccccc3n2)cc1	310137	QYKGKPNNNBTGLL-AWEZNQCLSA-N	319.360	3.971	0	50	DHAA	
COc1ccc(-c2cn(-c3ccccc3)c3cccc[n+]23)cc1	388836	VXKXDWUYGXRBAJ-UHFFFAOYSA-N	301.369	3.892	0	50	DHAA	
O=C(c1ccccc1O)N(Cc1ccccc1)c1ccccn1	502618	RMSIXGDBQUUECJ-UHFFFAOYSA-N	304.349	3.634	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)N1CCc2ccccc2C1	611773	DZIAGMBGGAMYAS-UHFFFAOYSA-N	316.788	3.939	0	50	DHAA	
O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1cccs1	2764343	SONDMJHKYPVDNZ-UHFFFAOYSA-N	317.801	3.899	0	50	DHAA	
CCN(CCC(=O)Nc1cccc(F)c1)Cc1ccccc1	2764967	OITYBGGLKRANRN-UHFFFAOYSA-N	300.377	3.676	0	50	DHAA	
CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1	5137268	VYBFWKKCWTXCQX-UHFFFAOYSA-N	308.834	3.922	0	50	DHAA	in-vitro
COc1ccccc1OCCNC(=O)Nc1cc(C)cc(C)c1	9875193	NSXYUBRVBWXOBS-UHFFFAOYSA-N	314.385	3.513	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@H](C)CNC[C@H]2CCCO2)c1	16192827	IJNRPSLQUTZEGT-IAGOWNOFSA-N	305.462	3.902	0	50	DHAA	
Cc1cc(C)n(CCCN2CCC3(C=Cc4ccccc43)CC2)n1	20598442	GZCVGSFIXCFORI-UHFFFAOYSA-N	321.468	3.951	0	50	DHAA	
Nc1c(Br)cc(Br)c(F)c1Cl	40572014	FKBRZUUUTZVHRK-UHFFFAOYSA-N	303.356	3.586	0	50	DHAA	
Cc1ccc(C)c(O[C@H](C)C(=O)N2CCc3sccc3C2)c1	55099458	TWSKURXABQVXQX-CQSZACIVSA-N	315.438	3.717	0	50	DHAA	
COCC(=O)Nc1ccc(-c2cc(Cl)ccc2OC)cc1	67934610	KDJGZWSKFYLBII-UHFFFAOYSA-N	305.761	3.601	0	50	DHAA	
Clc1ccc2c(c1)N=C(c1ccc3c(c1)OCCO3)CO2	71785261	MBUBFGUQPZGSIJ-UHFFFAOYSA-N	301.729	3.624	0	50	DHAA	
Cc1cccc(C)c1-c1cc(NCCN(C)C)nc2[nH]ccc12	72161745	CMKVHZYONXDEEC-UHFFFAOYSA-N	308.429	3.820	0	50	DHAA	
Nc1cc(Br)cc(NC(=O)OCc2ccccc2)c1	95494809	FZKVNVIPLOYJJQ-UHFFFAOYSA-N	321.174	3.780	0	50	DHAA	in-vitro
O=C(c1ccc2[nH]cnc2c1)N1CC=C(c2ccccc2F)CC1	119098157	XDIRXNZVZJTKTD-UHFFFAOYSA-N	321.355	3.632	0	50	DHAA	
CC[C@@](C)(NC(=O)Nc1ccncc1C)c1nc(C)cs1	120486326	DAKMOCCKGMGTIR-OAHLLOKOSA-N	304.419	3.602	0	50	DHAA	
OC[C@@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1	126638113	KZPDRXAOTNZSII-VQTJNVASSA-N	312.457	3.567	0	50	DHAA	
COc1ccc2c(c1)OCC[C@@H]2N[C@@H](C)c1cnc(C)s1	170056724	GWNXHFYUZMKKFN-HZMBPMFUSA-N	304.415	3.635	0	50	DHAA	
C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)Nc1ccc(C(C)(C)C)nn1	170630878	GQKQDQBNWGKTSD-RDBSUJKOSA-N	319.449	3.696	0	50	DHAA	
CC[C@@H](NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1)c1ccncc1	194987634	ZHAWJMQCVGNCSP-GVDBMIGSSA-N	313.376	3.527	0	50	DHAA	
CCn1ccc2ccc(CN3CCO[C@@H](c4cccnc4)C3)cc21	215219949	LNROBEALQUYUAR-HXUWFJFHSA-N	321.424	3.630	0	50	DHAA	
CN(Cc1ccc2cccc(Cl)c2n1)CC1CCOCC1	216176578	WEHXEMRZRDRGFZ-UHFFFAOYSA-N	304.821	3.747	0	50	DHAA	
COc1ccc2[nH]c(C(=O)N3CCC[C@@H]3c3ccccn3)cc2c1	216296955	LTYQWGLBKNGCAO-GOSISDBHSA-N	321.380	3.549	0	50	DHAA	
CC[C@@H](NC(=O)CSc1nc(C)cs1)c1cc(C)ccn1	223231539	IGYQHUTWCBAUIY-GFCCVEGCSA-N	321.471	3.515	0	50	DHAA	
O=C(NCc1ccc(C2CC2)cc1)Nc1ccc2c(c1)OCO2	241897128	TVVGBZFTSFQBKJ-UHFFFAOYSA-N	310.353	3.614	0	50	DHAA	
c1coc(-c2nc(CN3CCCC[C@@H]3c3nccs3)no2)c1	243957148	CGPSYLBTGAVSRM-LLVKDONJSA-N	316.386	3.513	0	50	DHAA	
CCOc1ccc(N[C@H](C)C(=O)N2[C@H](C)CCC[C@H]2C)cc1	248377164	FTRUKHHQRQPJNB-RBSFLKMASA-N	304.434	3.675	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)o1	262060755	DXTZDLYTDBVPHR-DEDQRHPVSA-N	303.402	3.621	0	50	DHAA	
Cc1cnc(N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)nc1C	270660685	CJHOKQOGQUKOBO-ZDUSSCGKSA-N	310.401	3.615	0	50	DHAA	
CC(C)COc1ccc([C@@H](C)NC(=O)N2CCCCO2)cc1	283590253	KHGBXYWSIDZIJM-CQSZACIVSA-N	306.406	3.519	0	50	DHAA	
Cc1cc(Br)oc1C(=O)N(C)[C@@H](C)c1ccco1	298624938	ABPZSGISROEZNL-VIFPVBQESA-N	312.163	3.777	0	50	DHAA	
Cc1noc(C)c1-c1noc(-c2cc3c(s2)CCCC3)n1	333040079	AHMYJOOJSBHXMU-UHFFFAOYSA-N	301.371	3.949	0	50	DHAA	
CO[C@@H]1CN(C(=O)Nc2ccc3occ(C)c3c2)CC[C@@H]1C	408253978	BDFKXWONRCGORJ-MEDUHNTESA-N	302.374	3.630	0	50	DHAA	
CC(C)N(C(=O)c1ccccc1-c1nnc2ccccn12)C(C)C	426517805	HEROQFPUVYSWPT-UHFFFAOYSA-N	322.412	3.655	0	50	DHAA	
O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)[C@H]1CCOC1	825550610	SPKYJEWVPYATHE-AWEZNQCLSA-N	301.773	3.982	0	50	DHAA	
CNc1cc(CNc2nc(C3CCCCC3)ns2)ccn1	895255642	JAUKLRCZTWFYNP-UHFFFAOYSA-N	303.435	3.635	0	50	DHAA	
COCc1cnc(NC(=O)N[C@@H](C)c2ccc(F)cc2C)s1	931378440	GKFSADUYRPCEQA-JTQLQIEISA-N	323.393	3.620	0	50	DHAA	
CC(C)Cc1ccc(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1	1529098884	NYSGNZSEQRWGIX-FGYAAKKASA-N	301.474	3.866	0	50	DHAA	
NC(=O)c1cccc(CNc2ccccc2N2CCCCCC2)c1	1661765614	VGRNCMCAYJBTEY-UHFFFAOYSA-N	323.440	3.778	0	50	DHAA	
C[C@H]1C(=O)N2CCC[C@@H]2CN1Cc1ccc(C2CCCC2)s1	1857686152	JVLAEQRMCIUDBH-DZGCQCFKSA-N	318.486	3.601	0	50	DHAA	
CC[C@@H](Nc1cc(NCc2ccccc2)ccn1)c1cnn(C)c1	1875311134	OGUVSZNAPWFYDC-GOSISDBHSA-N	321.428	3.990	0	50	DHAA	
Cc1cc(Oc2ccccc2)nc(N(C)Cc2cccnc2)n1	1875333886	OUNKDUQZAPOUDB-UHFFFAOYSA-N	306.369	3.609	0	50	DHAA	
O=S(=O)(CF)c1ccc(-c2csc3ccc(O)cc23)cc1	2325849959	GZXQAAKWLYWYIS-UHFFFAOYSA-N	322.382	3.975	0	50	DHAA	
CC[C@H](CNc1noc(-c2ccc(Cl)cc2)c1C(=O)O)OC	2356153586	NEDBFMNKOFLAGV-LLVKDONJSA-N	324.764	3.530	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCC[C@H]1C(=O)O	129778	OJRBXIASDCEFTM-NWDGAFQWSA-N	315.291	3.535	0	50	DHAA	
CCOc1cc(C=O)cc(Cl)c1OC(=O)c1ccccc1F	312401	XSKKLEFQDFVJLZ-UHFFFAOYSA-N	322.719	3.910	0	50	DHAA	
COc1ccccc1CNC(=O)COc1ccc(C(C)C)cc1	318844	JJHZQSQWXNDILG-UHFFFAOYSA-N	313.397	3.514	0	50	DHAA	
Brc1ccc(Br)c(Br)c1	388215	FWAJPSIPOULHHH-UHFFFAOYSA-N	314.802	3.974	0	50	DHAA	
CC(=O)c1ccc(OC(=O)COc2ccc(Cl)cc2C)cc1	586823	PQKIGCHOGNYJJI-UHFFFAOYSA-N	318.756	3.835	0	50	DHAA	
CCC(=O)Nc1cc(C(=O)OCc2ccc(F)cc2)ccc1C	616028	RVAVSYCTSGJVFA-UHFFFAOYSA-N	315.344	3.840	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)N[C@H](C)c1ccccc1	618868	FIEFGDVYXYHVJQ-CQSZACIVSA-N	320.392	3.640	0	50	DHAA	
CCCCC(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1	2832897	DDNOETOPPUBLCI-UHFFFAOYSA-N	310.397	3.997	0	50	DHAA	
Cc1cccc(NC(=O)C(=O)NCc2ccc(C(C)C)cc2)c1C	3004962	VNAOQCWRZITHPU-UHFFFAOYSA-N	324.424	3.682	0	50	DHAA	
Cc1ccc(OC[C@H](O)CNC2CCCC2)c(C(C)(C)C)c1	3105363	ZQAFYIPTBRQAKV-MRXNPFEDSA-N	305.462	3.564	0	50	DHAA	
CC(C)CC(=O)N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl	3124003	PTXZNZLTBWRUNZ-GFCCVEGCSA-N	324.635	3.924	0	50	DHAA	
CCN(CC)C(=O)[C@@H]1CCCN(CC[C@@H](C)c2ccccc2)C1	4021708	BSPMSTCAXPQQMY-IEBWSBKVSA-N	316.489	3.761	0	50	DHAA	
CCOCCOc1cccc(C(=O)Nc2c(C)cccc2C)c1	4821360	WWUIWVOQODJZMQ-UHFFFAOYSA-N	313.397	3.971	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)C[C@@H](C)n1nc(C)cc1C	7616297	BJHNVWAHFBTFKT-GFCCVEGCSA-N	321.808	3.752	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccs1	10684142	KHPAFUZSESBBTL-LLVKDONJSA-N	302.399	3.529	0	50	DHAA	
CSc1ccccc1NS(=O)(=O)Cc1ccccc1C	16577818	RIBLGYJALOTGNX-UHFFFAOYSA-N	307.440	3.659	0	50	DHAA	
CC(C)n1cc(CN[C@H]2CCCN(CC3CCCCC3)C2)cn1	20351528	ZJGQTHALYHBPOP-IBGZPJMESA-N	318.509	3.598	0	50	DHAA	
Cc1ccccc1[C@H]1CC(=O)Nc2c1cnn2-c1ccccc1	65361990	LUQYDRUPLSXGKA-MRXNPFEDSA-N	303.365	3.655	0	50	DHAA	
Cc1cc(CN2CCC[C@@]3(C=Cc4ccccc4O3)CC2)[nH]n1	65383340	GVEMHNYSNQLCIL-LJQANCHMSA-N	309.413	3.549	0	50	DHAA	
Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(N)CC1	67688795	IARATMQPWVHKJQ-UHFFFAOYSA-N	321.424	3.726	0	50	DHAA	
Cc1ccccc1-c1cn[nH]c1C1CCN(c2cnccn2)CC1	67773425	DSNHCNMGRBWSQW-UHFFFAOYSA-N	319.412	3.559	0	50	DHAA	
CCSc1ccc(C(=O)N2Cc3ccccc3[C@H](O)C2)s1	82107032	HOQTWSGKACDYEX-CYBMUJFWSA-N	319.451	3.550	0	50	DHAA	
C[C@H]([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C	103623779	GRTHELZKYWJGAW-XESZBRCGSA-N	307.377	3.840	0	50	DHAA	
CCCNc1nc(-c2cc3c(s2)CCN(C(C)=O)C3)cs1	162422899	TYCJFWKKYWKAIA-UHFFFAOYSA-N	321.471	3.598	0	50	DHAA	
Cc1n[nH]c(C)c1CCN(C)Cc1[nH]c2c(C)cccc2c1C	216539935	DBBMDZPCYXFWMC-UHFFFAOYSA-N	310.445	3.799	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)CCCOCc2ccccc2)nc1	223076180	VQQCXDRRSSLCKN-MRXNPFEDSA-N	312.413	3.564	0	50	DHAA	
C[C@H](c1ccccc1)N(C)C(=O)CN1c2ccccc2C[C@H]1C	239367303	AIBCUUJDBNJJKX-HZPDHXFCSA-N	308.425	3.657	0	50	DHAA	
Cc1ccn2cc(CN3CCCC[C@@H]3c3ccccn3)nc2c1	244673717	HUJCDVNERSNXDS-GOSISDBHSA-N	306.413	3.765	0	50	DHAA	
Cc1nccn1CCCN(C)[C@@H](C)c1cc(-c2ccccc2)[nH]n1	244719032	LVQDSNFPWOGMEH-HNNXBMFYSA-N	323.444	3.665	0	50	DHAA	
BrC1(Br)[C@@H]2[C@H]3CC[C@@H]4CC[C@H]([C@H]34)[C@H]21	254293804	LCNLPNXCTKUEMJ-WHSUVHHGSA-N	306.041	3.785	0	50	DHAA	
CCc1cc2c(NCc3cc(C)nc(O)c3)nc(C)nc2s1	894239477	NVBQXGRZIYMOKV-UHFFFAOYSA-N	314.414	3.583	0	50	DHAA	
NCC[C@@H]1CCN(c2ncc(-c3ccc(Cl)cc3)s2)C1	900374412	BQBZXYYMYWEQGV-LLVKDONJSA-N	307.850	3.639	0	50	DHAA	
COc1ccccc1OCc1nnc(-c2cc3ccccn3c2)o1	1257686677	ISYDOZCMBMKFAY-UHFFFAOYSA-N	321.336	3.577	0	50	DHAA	
COC[C@H](c1ccccn1)N(C)Cc1cc(F)ccc1Cl	1506425904	SLWBTYPZBMTQQX-MRXNPFEDSA-N	308.784	3.694	0	50	DHAA	
O=C(O)CC(=O)N[C@@H](c1ccccc1)c1ccc2ccccc2c1	1875261788	NVXQNNYACIAEIC-FQEVSTJZSA-N	319.360	3.520	0	50	DHAA	
Cc1c(C(=O)N2CC(Cc3ccccc3)C2)[nH]c2c1CCCC2	1875343392	ZZBIXJYMCZSIEF-UHFFFAOYSA-N	308.425	3.517	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)c1nccnc1Cl	1875367177	WKZCPHGACJHADC-TZMCWYRMSA-N	315.804	3.538	0	50	DHAA	
CC(C)(C)c1ccc(CCNC(=O)/C=C/c2cncs2)cc1	2325748916	ZNVDBXDGYVPZTD-CMDGGOBGSA-N	314.454	3.813	0	50	DHAA	
CC(C)(C)CC[C@@H](CCNCc1cc(C(C)(C)C)n[nH]1)C(=O)O	2325771098	PTFYWPFGMMBDSC-ZDUSSCGKSA-N	323.481	3.714	0	50	DHAA	
c1ccc(C2(c3nc(Cc4cnc(C5CC5)o4)no3)CC2)cc1	2325789883	UBQIVRBMPRXCCC-UHFFFAOYSA-N	307.353	3.606	0	50	DHAA	
C[C@@H]1CC[C@@H]2CN=C(NCc3c(Cl)cccc3Cl)N2C1	2325864119	HFMPWMDRKKNSKP-GHMZBOCLSA-N	312.244	3.553	0	50	DHAA	
O=C(O)c1ccc(-c2ccc(F)c(OC(F)(F)F)c2)cc1O	2325874169	CKZXJSFRPCOZKW-UHFFFAOYSA-N	316.206	3.795	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)NC(=S)N2CCCCCC2)cc1	358804	HFOYLHJEUBNVOH-UHFFFAOYSA-N	318.486	3.875	0	50	DHAA	
CCCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(C)=O)c12	2811766	PVOTZBANMHRDQJ-CYBMUJFWSA-N	302.370	3.800	0	50	DHAA	biogenic
COc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1Cl	3602905	OWMXWFXYNXQSPM-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1	3816408	SCTZUZTYRMOMKT-UHFFFAOYSA-N	323.342	3.785	0	50	DHAA	investigational
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc2ccccc2n1	4776255	JRSHTOGGDUKFMC-UHFFFAOYSA-N	306.409	3.933	0	50	DHAA	in-vivo
CCOc1ccc(OCCCOc2ccccc2C(=O)O)cc1	5673621	FXMGOSDOHMMVCQ-UHFFFAOYSA-N	316.353	3.631	0	50	DHAA	
COc1cc(OC)c2nc(N3CCCCCC3)cc(C)c2c1	5744243	HOHKEMSJVUKZAV-UHFFFAOYSA-N	300.402	3.941	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)C1	12372887	QSOIRNYBBCSOML-GFCCVEGCSA-N	321.804	3.954	0	50	DHAA	
Fc1ccccc1CN1CCN(Cc2ccccc2Cl)CC1	19782021	IWKNQGASNRXMQF-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
COc1ccccc1NC(=O)N1CCC[C@@H]1c1c(C)noc1C	33270547	XANABBZPMYBMEB-CQSZACIVSA-N	315.373	3.669	0	50	DHAA	
C[C@@H](c1ccncc1)N(C)C(=O)CCCOCc1ccccc1	50355357	DBTSPIVMAQMULN-INIZCTEOSA-N	312.413	3.598	0	50	DHAA	
Cc1ccccc1-c1cccc(C(=O)N[C@H](C)c2cnn(C)c2)c1	67834228	FSFMAQPAZIYTMS-OAHLLOKOSA-N	319.408	3.887	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)cc1	68071663	IDPBITOFZWAKTD-UHFFFAOYSA-N	310.397	3.629	0	50	DHAA	
CC[C@@H](c1ccncc1)n1ccnc1-c1ccc2nsnc2c1	71575242	CTCNUKRJRAESEI-INIZCTEOSA-N	321.409	3.949	0	50	DHAA	
CCOc1ccc(-c2ccnc(-c3ccccc3)n2)cc1C(=O)O	71753253	MZWAVSFMDHQPMT-UHFFFAOYSA-N	320.348	3.908	0	50	DHAA	
CSc1ncc(-c2nccn2Cc2cc(F)ccc2C)cn1	71764005	TUCLYBCTZPCGEX-UHFFFAOYSA-N	314.389	3.558	0	50	DHAA	
Cc1ccsc1-c1nccn1Cc1nc(C)c2c(n1)CCCC2	71764660	AHIRFPAVNGAINU-UHFFFAOYSA-N	324.453	3.946	0	50	DHAA	
C[C@@H]1CCCCN1C1CN(Cc2c(F)ccc(F)c2Cl)C1	72152289	QTJHZDQUORXGKE-LLVKDONJSA-N	314.807	3.677	0	50	DHAA	
Cc1nccn1CCCC(=O)N1CCCCC[C@H]1c1ccco1	76651670	LLIRISCTSDVXII-INIZCTEOSA-N	315.417	3.709	0	50	DHAA	
C[C@@H](NC1CCC2(CC1)C(=O)Nc1ccccc12)c1ccncc1	152530426	PMWVOECNYIDDLZ-PCVOSPCESA-N	321.424	3.565	0	50	DHAA	
CN(Cc1cc(Cl)cc2cccnc12)C[C@H]1CCCOC1	171638831	HDQLJNFIKLLPKP-CYBMUJFWSA-N	304.821	3.747	0	50	DHAA	
Cc1ccc(N(C)Cc2cc(-c3cnn(C)c3)no2)cc1Cl	185033964	CMBJGCRWUUUHHP-UHFFFAOYSA-N	316.792	3.673	0	50	DHAA	
CC(C)CCn1ccc(N[C@H](c2ncc[nH]2)c2cccs2)n1	195099482	BQZDMHXJSINWHL-HNNXBMFYSA-N	315.446	3.915	0	50	DHAA	
CC[C@@H](NC(=O)c1cccc2c1ccn2C)c1ccc(O)cc1	216187187	ZOZWOSYNXMEVOP-QGZVFWFLSA-N	308.381	3.765	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@H]2C[C@@H]2C[C@H]3CC[C@H]2C3)[nH]n1	225406663	JYWCKWSBZKXGMB-JKQORVJESA-N	315.461	3.793	0	50	DHAA	
CC[C@H](C(=O)N1CCC[C@@H](C)CC1)N(C)Cc1ccccc1	225802401	FNQHQBXDKHTKCX-SJLPKXTDSA-N	302.462	3.546	0	50	DHAA	
c1ccc(Cn2ccnc2SCCc2cscn2)cc1	253425824	IXYYALOJJXVGSG-UHFFFAOYSA-N	301.440	3.723	0	50	DHAA	
CC(C)c1ccc(C(=O)NCc2ncc(C(F)(F)F)cn2)cc1	295928563	FEVPKSGROFWXEB-UHFFFAOYSA-N	323.318	3.549	0	50	DHAA	
CCC[C@@H](C)n1nccc1NC(=O)N(C)C1CCSCC1	299758818	MEBSEBFGJPKHGN-GFCCVEGCSA-N	310.467	3.604	0	50	DHAA	
COc1ccccc1[C@@H]1CCCN1c1cc(NCC2CC2)ncn1	301832022	RBAXGNPXLULZGE-INIZCTEOSA-N	324.428	3.649	0	50	DHAA	
C[C@H](NC(=O)CC1C2CC3CC(C2)CC1C3)c1cscn1	617833816	BTNCQACCQMUZEK-GFSREQAASA-N	304.459	3.783	0	50	DHAA	
N[C@H]1[C@H]2CC[C@@H]1CN(Cc1cccc3c1oc1ccccc13)C2	885938846	BBWAIAJDDXPUQN-HBCWATKFSA-N	306.409	3.755	0	50	DHAA	
COc1ccc([C@H]2C[C@H](NCc3cnc(C4CC4)o3)C2)cc1F	888100608	SFZSYSVMWPNOQB-HDJSIYSDSA-N	316.376	3.736	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)Cc1c(F)cccc1Cl	1506403373	OISAAZVLUMDYJO-UHFFFAOYSA-N	323.799	3.965	0	50	DHAA	
C[C@@H](O)CC(C)(C)CN[C@H](C)c1ccc(Cl)nc1Cl	1775998057	RHTXGFXBHFQERI-NXEZZACHSA-N	305.249	3.836	0	50	DHAA	
Cc1ccccc1-c1ccc(C(=O)N2C[C@H]3C[C@H](O)C[C@H]3C2)cc1	1800416046	OSVDCHIBZLUFLD-BWTSREIZSA-N	321.420	3.505	0	50	DHAA	
CCCC[C@H](c1cccnc1)N(C)C(=O)c1ccn2nccc2c1	1857729129	KDNZDYGICLGCDO-GOSISDBHSA-N	322.412	3.733	0	50	DHAA	
CCc1ccccc1CCN[C@H](CCO)c1ccc(F)cc1	2325749596	KCNMJQIKNOJBQS-LJQANCHMSA-N	301.405	3.644	0	50	DHAA	
CC(C)n1cc([C@H]2C[C@@H]2c2nc(CC3CC(F)(F)C3)no2)cn1	2325780410	CPGDWBNMNBDZQF-OLZOCXBDSA-N	322.359	3.706	0	50	DHAA	
Cc1cc(C(C)(C)C(=O)N2CCCc3occc3C2)cs1	2325797260	VCSJLYIDTLKTDM-UHFFFAOYSA-N	303.427	3.902	0	50	DHAA	
CCCN1CCC[C@]2(CCCN2Cc2ccc(C)c(C)c2)C1=O	2356137941	BGLQSFJCOYLFKY-FQEVSTJZSA-N	314.473	3.670	0	50	DHAA	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1Cl	64245	WHLSTRLAGMXBCI-SOFGYWHQSA-N	301.729	3.721	0	50	DHAA	
CCOc1ccccc1/C=C1\N=C(c2ccc(C)cc2)OC1=O	430148	HPDFRBFEIIKLLO-VBKFSLOCSA-N	307.349	3.738	0	50	DHAA	
O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccncc1	441630	VWRCJILLXRTJKR-DUXPYHPUSA-N	307.180	3.718	0	50	DHAA	
Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccccc21	4114727	ZXQAOFRYYJYGNY-UHFFFAOYSA-N	314.388	3.858	0	50	DHAA	
COc1cc2c(c(OC)c1)[C@H](c1ccccc1Cl)CC(=O)N2	4488819	SWJCKYMUNHVECJ-LBPRGKRZSA-N	317.772	3.831	0	50	DHAA	
C[C@@H]1C(c2ccc(Cl)cc2)=[N+]([O-])[C@](C)(c2ccccc2)N1O	4819963	FLUZNXLMFXJQIA-SJKOYZFVSA-N	316.788	3.606	0	50	DHAA	
COc1ccc(OC)c(NC(=O)N[C@@H](C)c2ccccc2)c1	6699996	LOVBVOVYUWJATN-LBPRGKRZSA-N	300.358	3.587	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2ccc3c(c2)CCC3)[C@@H](C(=O)O)C1	6848954	OCJGRKZKQSBPLD-IRXDYDNUSA-N	313.397	3.561	0	50	DHAA	
CC(C)=CCC[C@@H](C)CN1CCc2nnc(C(C)C)n2CC1	11967779	OOTPWYZBVDWKEW-MRXNPFEDSA-N	304.482	3.642	0	50	DHAA	
CC(C)NC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	12138223	ZFVDIFOWPGNWMK-UHFFFAOYSA-N	316.788	3.731	0	50	DHAA	
O=S(=O)(Cc1ccccc1Cl)Nc1ccc(F)cc1F	16578168	SQBATEPGNZMSMX-UHFFFAOYSA-N	317.744	3.560	0	50	DHAA	
CC[C@@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C	20573028	RRWJTHVOZKVNPK-CYBMUJFWSA-N	314.433	3.777	0	50	DHAA	
Cc1cnc(NC(=O)c2csc(NC3CCCC3)n2)s1	44893680	WPSISAGGWPCOFD-UHFFFAOYSA-N	308.432	3.515	0	50	DHAA	
CC[C@H](C)N(Cc1cccnc1)C(=O)c1ccc(C(C)=O)s1	55270974	LXGHNRWVTIOSHI-LBPRGKRZSA-N	316.426	3.787	0	50	DHAA	
C[C@H](CCc1c[nH]c2ccccc12)NCc1cn2ccccc2n1	67884508	UOCURWNOQYWBKS-OAHLLOKOSA-N	318.424	3.927	0	50	DHAA	
OCCNc1cc(-c2ccccc2C(F)(F)F)c2cc[nH]c2n1	72147827	KNZBFQPVEFXART-UHFFFAOYSA-N	321.302	3.653	0	50	DHAA	
O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc2ccccc2c1	72158804	LKAWXMFZFQJXHC-FQEVSTJZSA-N	309.409	3.902	0	50	DHAA	
CCC[C@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccs1	72433374	VOZABNRTVNQUED-LBPRGKRZSA-N	315.446	3.995	0	50	DHAA	
COC1(c2ccccc2)CCN(c2ccc3cc[nH]c3n2)CC1	72472954	SYUDFJGVAMYJLZ-UHFFFAOYSA-N	307.397	3.705	0	50	DHAA	
COc1ccc2c(C)c(C(=O)NCCCc3ccco3)oc2c1	91518634	NGRBAHGFHMJVHB-UHFFFAOYSA-N	313.353	3.705	0	50	DHAA	
Cc1cc(CN(C)[C@@H](C(=O)O)c2ccc(C(C)(C)C)cc2)on1	95375007	XWNBUXCUMFEEAV-MRXNPFEDSA-N	316.401	3.538	0	50	DHAA	
CC(C)c1cc(N(C)Cc2nc3cc(Cl)ccc3[nH]2)ncn1	95376640	YNDFTROHQYLPRW-UHFFFAOYSA-N	315.808	3.766	0	50	DHAA	
CC(C)c1cccc(N(C)C(=O)Cc2n[nH]c3c2CCCC3)c1	188364563	JPSDHGWHNZLHRP-UHFFFAOYSA-N	311.429	3.617	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N1C[C@H]2CC(C)=CC[C@H]2C1	216579420	PFPKSYZLRFHIRJ-JKSUJKDBSA-N	315.461	3.530	0	50	DHAA	
COc1ccc([C@@H]2OC[C@]3(CO)[C@@H](C)[C@@H]2C(C)=C[C@H]3C)cc1	239403017	RJYHUHMMBLCXKJ-UUKVCBHOSA-N	302.414	3.594	0	50	DHAA	
Cc1ccc(NC(=O)[C@H](C)N2CC[C@H]3CCCC[C@H]3C2)cc1	241383095	MSNKOFCRZPUSKV-BBWFWOEESA-N	300.446	3.834	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(Cl)cn1)c1nc(C)c(C)s1	822668835	JVPUXUURBJRPKB-LLVKDONJSA-N	309.822	3.689	0	50	DHAA	
Cc1cc2cc(NC(=O)[C@H](C)CN3CCCCC3)ccc2o1	952868783	TVDSRMNMEBIFRQ-CYBMUJFWSA-N	300.402	3.802	0	50	DHAA	
Clc1ccc(CN[C@@H]2CCCN(Cc3cccs3)C2)o1	1506423173	UCYIACJWLKTXOX-GFCCVEGCSA-N	310.850	3.749	0	50	DHAA	
C[C@]12C[C@H]1CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2	1772814877	SOOZPZUZIUANME-TVQRCGJNSA-N	303.711	3.841	0	50	DHAA	
CC1=CC(C)(C)Nc2ccc(C(=O)NCc3ccccn3)cc21	1857526092	JQUJPBQWGXTTFK-UHFFFAOYSA-N	307.397	3.619	0	50	DHAA	
CC(C)(O)CCn1ccnc1-c1cnc(-c2ccccc2)s1	1857672051	GSEHXKIASUPYJT-UHFFFAOYSA-N	313.426	3.835	0	50	DHAA	
c1cnc2ccc(NCc3cc(-c4ccncc4)n[nH]3)cc2c1	1875316833	IIXKIYYPMOFSPB-UHFFFAOYSA-N	301.353	3.632	0	50	DHAA	
COc1ccnc(COC(=O)C[C@@H]2CC[C@@H](C)[C@H](C)C2)c1OC	1875332927	RCDYLARENSTRKL-MGPQQGTHSA-N	321.417	3.604	0	50	DHAA	
Cc1nc(C(=O)Nc2ccc(-n3cnc(C)c3C)cc2)cs1	2325737220	BJFXMIDVQBWKJU-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
O=C([C@H]1CC[C@@H]1c1ccccc1)N1CCC=C(c2ccncc2)C1	2325791589	VNWDFBREOXIWDG-UXHICEINSA-N	318.420	3.891	0	50	DHAA	
Fc1ccccc1Cn1cc(CN2CCC[C@H]2c2ccc[nH]2)cn1	2325814096	TVHCDQMJXKYDML-IBGZPJMESA-N	324.403	3.736	0	50	DHAA	
Cc1cc(NC(=O)c2ccccc2Br)ccc1O	92262	VIOQKCQZUBFMEK-UHFFFAOYSA-N	306.159	3.715	0	50	DHAA	
COc1ccc2c(c1OC)C(=O)N(c1ccc(Cl)cc1)C2	107239	QSPOMHYGHCEGDZ-UHFFFAOYSA-N	303.745	3.518	0	50	DHAA	
O=C1C[C@@H](c2ccc(Cl)cc2)CN1C(=O)Nc1ccccc1	184476	RKBNAYVJTZYYPB-CYBMUJFWSA-N	314.772	3.888	0	50	DHAA	
COc1ccc(NC(=O)N2CCCC[C@H]2c2cccnc2)cc1	205586	ZTRMVJPPXCQOEA-KRWDZBQOSA-N	311.385	3.849	0	50	DHAA	biogenic
CC[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OC)cc1	272956	QAGLQTLHAUAZIQ-GPZRYRNASA-N	309.409	3.846	0	50	DHAA	
O=S(=O)(Nc1cccc(F)c1)c1ccc2ccccc2c1	318742	MDHCIRWVGRYVMJ-UHFFFAOYSA-N	301.342	3.780	0	50	DHAA	
COc1cc(OC)c(NC(=O)NCc2ccccc2)cc1Cl	400417	GXUMFHIZMUQRTP-UHFFFAOYSA-N	320.776	3.679	0	50	DHAA	
O=C(NC(=S)N1CCCC1)c1sc2ccccc2c1Cl	404579	AOFYKSOMQGUWIV-UHFFFAOYSA-N	324.858	3.665	0	50	DHAA	
CC(C)c1nc2ccccc2n1C[C@@H](O)COC1CCCCC1	446327	XLHVWHBOXGIPJP-OAHLLOKOSA-N	316.445	3.870	0	50	DHAA	
Cc1ccccc1CNS(=O)(=O)c1ccc2ccccc2c1	582909	OZSXJHQACNNWJS-UHFFFAOYSA-N	311.406	3.627	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)C[C@@H](C)c2ccccc2)cc1	860145	GGUDANQDVPBCOK-CQSZACIVSA-N	310.397	3.802	0	50	DHAA	
COc1ccc(SCC(=O)c2c(C)nc3ccccn23)cc1	1383995	ZYKCGQXHHUGTOG-UHFFFAOYSA-N	312.394	3.626	0	50	DHAA	
COCCCNC(=O)[C@H](Sc1ccccc1)c1ccccc1	2852241	HWAHLYVSJRIDMW-QGZVFWFLSA-N	315.438	3.673	0	50	DHAA	
Cc1c(C)c2ccc(OCC(=O)c3ccccc3)c(C)c2oc1=O	2957114	CRIOBUAOOAEQQV-UHFFFAOYSA-N	322.360	3.980	0	50	DHAA	
Cc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1C	3908577	JRCPFWVNLMRUBJ-UHFFFAOYSA-N	308.337	3.916	0	50	DHAA	
COc1cccc(C=O)c1OCCOc1cccc2cccnc12	4842772	YMURPYCWIRCMLP-UHFFFAOYSA-N	323.348	3.514	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccccc2Cl)n1C(C)C	6741294	UAXAWKPIOYPZKV-UHFFFAOYSA-N	324.837	3.552	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C(C)C	7360690	QNDVOSYPSHJYRO-UHFFFAOYSA-N	305.399	3.619	0	50	DHAA	
CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(F)cc1	8497377	NHKXERYFIXWVPE-CQSZACIVSA-N	303.333	3.630	0	50	DHAA	
Cc1ccccc1N1C[C@H](C(=O)Nc2cccc(C)c2C)CC1=O	9356232	PVSSLYKSGGPCGE-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
C/C=C(\C)CN1CCC[C@@H](C(=O)c2ccc(OC)c(OC)c2)C1	12094068	OYSHLVZUYVDPDF-HQYNXSMWSA-N	317.429	3.565	0	50	DHAA	
O=C(CC1CC1)N1CCC[C@@H](CCc2c(F)cccc2F)C1	12709639	JLTHSIBSEPVYEK-AWEZNQCLSA-N	307.384	3.936	0	50	DHAA	
Cc1ccc(Cl)c(OCCCCN2C[C@@H](C)O[C@H](C)C2)c1	20167165	MOVOREHDXHWCSR-HUUCEWRRSA-N	311.853	3.917	0	50	DHAA	
O=C(c1ccccc1)[C@@H]1CCC[C@@H](C[C@H](O)c2ccccc2)N1	25559155	CNWKJIFYKGLTLI-FHWLQOOXSA-N	309.409	3.504	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1	44933558	AJCCATIBLWIARS-INIZCTEOSA-N	319.408	3.731	0	50	DHAA	
CC[C@@H](C)c1ccccc1OCC(=O)N(C)Cc1ccco1	49824117	GVIASZLJIIBZOL-CQSZACIVSA-N	301.386	3.831	0	50	DHAA	
CCOc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1CO	55153996	HABBZESCQZZOSL-UHFFFAOYSA-N	302.761	3.774	0	50	DHAA	
Cc1ccc2c(-c3ccccc3CN3CCNCC3)cccc2n1	67691493	LNEQYMUIHCIGKO-UHFFFAOYSA-N	317.436	3.615	0	50	DHAA	
C[C@H](c1nccs1)N(C)C(=O)c1c[nH]nc1C1CCCCC1	67878473	NULUUYQAVMYQFR-LLVKDONJSA-N	318.446	3.747	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)C[C@H]3CCCCO3)c(C)c2c1	91518640	RLMWMAWXNDXGJR-OAHLLOKOSA-N	314.429	3.734	0	50	DHAA	
O=C1CC2(CCCCC2)CN1Cc1cncn1Cc1ccccc1	95511754	SHLAHGWKTSZMBU-UHFFFAOYSA-N	323.440	3.614	0	50	DHAA	
Cc1ccc(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c2cccnc12	95521440	WXYLTTXZQNZOFZ-ILXRZTDVSA-N	307.397	3.877	0	50	DHAA	
O=C(Nc1ccc(C(=O)O)c(Cl)c1)c1csc(C2CC2)n1	136715866	GULPQDWTSBRDHM-UHFFFAOYSA-N	322.773	3.624	0	50	DHAA	
O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1C[C@H]2CC[C@H]1C2	193425039	QDLYCFZHRKBVGJ-ONGXEEELSA-N	324.302	3.691	0	50	DHAA	
Cc1ccc2c(c1)OCCN2C(=O)Cc1ccc(Cl)s1	193689728	JGEFOFMRECNDKI-UHFFFAOYSA-N	307.802	3.678	0	50	DHAA	
C[C@@H](Sc1ccccc1)C(=O)N[C@H](C)c1cccc(O)c1	225445528	ZNVLUXRMYVIEJJ-CHWSQXEVSA-N	301.411	3.750	0	50	DHAA	
CN(C(=O)c1cccc([C@H]2CCOC2)c1)c1c(F)cccc1F	253416541	KGVYJUDDXRKHGF-AWEZNQCLSA-N	317.335	3.745	0	50	DHAA	
Cc1ncc(C(=O)N[C@H]2CCCc3sc(Cl)cc32)c(C)n1	292442797	RTNRIIOROLIHAQ-LBPRGKRZSA-N	321.833	3.616	0	50	DHAA	
CCn1ccc2cc(C(=O)N(C)CCC[C@@H]3CCCO3)ccc21	299797932	PVCOULFHORBOLB-QGZVFWFLSA-N	314.429	3.692	0	50	DHAA	
CC1=CCN(C(=O)c2cccc(CN3CCCCCC3)c2)CC1	426535404	FSUHSRVCDBLCRX-UHFFFAOYSA-N	312.457	3.855	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)NC[C@@H]1CCCC1(F)F	452829034	BBWSDUUYNLRFQX-LBPRGKRZSA-N	321.289	3.800	0	50	DHAA	
CCO[C@H](C)c1ccc(-c2nc(SC)ncc2C(=O)O)cc1	534584191	HKXKGVYZYJUWLB-SNVBAGLBSA-N	318.398	3.661	0	50	DHAA	
CN(Cc1cscn1)C(=O)C1(Nc2ccccc2)CCCC1	584888268	RLHBPMLRJFAJAK-UHFFFAOYSA-N	315.442	3.526	0	50	DHAA	
CCc1cc(C(=O)N2CC(C)(C)[C@@H]2c2ccccc2)cc(O)n1	952888059	LMJLJLVBHXJKPA-KRWDZBQOSA-N	310.397	3.573	0	50	DHAA	
Cc1cnc(CNCC[C@@H](c2ccc(F)cc2)c2ccco2)[nH]1	952971274	JIQGCCSJTHEBIF-INIZCTEOSA-N	313.376	3.762	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc3c(ccn3C)c1)C2	1704343488	CNZHUUODABCSAW-UXHICEINSA-N	312.457	3.959	0	50	DHAA	
CCCCNS(=O)(=O)c1ccc(Cl)c(OCCCC)c1	1775978614	VBYCNMNWJCMXIP-UHFFFAOYSA-N	319.854	3.597	0	50	DHAA	
Cc1cc(C)c(-c2nc(C3CCCC3)nn2[C@@H]2CCOC2)cn1	1857677223	RYASALSQDVHLOH-OAHLLOKOSA-N	312.417	3.576	0	50	DHAA	
Cc1ccc2ncccc2c1-c1nccn1[C@@H]1C[C@@H]2CC[C@H]1O2	1857684126	ZWXCHOLIFOEYDI-IAOVAPTHSA-N	305.381	3.899	0	50	DHAA	
NC[C@@H]1CCCN1Cc1ccc(-c2cccc3cnccc23)cc1	1875268770	FXEIZGCXMQWIIP-IBGZPJMESA-N	317.436	3.825	0	50	DHAA	
Cc1cc(SCc2cnsc2)nc(-c2ccccn2)n1	1875287990	IWYPPAXHOPEAQT-UHFFFAOYSA-N	300.412	3.596	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)c1ccc(Br)o1	240798	GIHSGUFYKAVXOJ-UHFFFAOYSA-N	300.539	3.948	0	50	DHAA	
CC[C@@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OC)cc1	272953	QAGLQTLHAUAZIQ-BJRSVTDJSA-N	309.409	3.846	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)C[C@@H](C)O1	397267	FQBNCZFHMJMLHD-RKDXNWHRSA-N	303.189	3.635	0	50	DHAA	
CCOc1ccc(NC(=S)NC(=O)c2cccc(C)c2)cc1	455178	RMPHLJSGGSXOPK-UHFFFAOYSA-N	314.410	3.521	0	50	DHAA	
COc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1OC	610764	ZIWNKSRQNQVKMI-UHFFFAOYSA-N	319.361	3.633	0	50	DHAA	
Cc1n[nH]c(C)c1CCCOc1ccc(Br)cc1	2497143	AWQKVBCAAVPCSL-UHFFFAOYSA-N	309.207	3.801	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1	4867341	QNBKAVAYWYDICF-UHFFFAOYSA-N	311.385	3.859	0	50	DHAA	
COc1ccc(OC)c2c(C)cc(N3CCC(C)CC3)nc12	5006004	SSPUANQVNIAMHS-UHFFFAOYSA-N	300.402	3.797	0	50	DHAA	
CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](C(=O)N1CCCCC1)C2	5020966	OSMRSCRRFQBSNS-HUUCEWRRSA-N	319.445	3.616	0	50	DHAA	biogenic
O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O	5394963	DBUICLKEUXDSCF-UHFFFAOYSA-N	304.349	3.630	0	50	DHAA	
COc1ccc(Cl)c2c(O)c(CN3CCCCC3)c(C)nc12	8717392	FMIHPSJBKXBULJ-UHFFFAOYSA-N	320.820	3.897	0	50	DHAA	
COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1F	12382907	ZJSOVOMINVFBMN-UHFFFAOYSA-N	323.389	3.759	0	50	DHAA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccon1	13745754	BSLTYMQYEOMEOR-UHFFFAOYSA-N	321.695	3.683	0	50	DHAA	
COc1ccccc1CNC(=O)Nc1ccc(Cl)cc1F	20274865	MQPVWCSBXUCXAG-UHFFFAOYSA-N	308.740	3.809	0	50	DHAA	
Cc1cc(Nc2nc(-c3ccccc3)nc3c2CCCC3)[nH]n1	34041041	FAWIBADRALTDOY-UHFFFAOYSA-N	305.385	3.798	0	50	DHAA	in-vitro
O=C(OCc1ccccc1)N1CCC[C@H]2c3ccccc3N[C@H]2C1	44124278	JZSIIQOESZCDJD-HKUYNNGSSA-N	322.408	3.997	0	50	DHAA	
CC[C@@H](CO)N(Cc1csc(C(C)=O)c1)Cc1cccs1	55042139	ONWFSTJVWXTSDK-AWEZNQCLSA-N	323.483	3.785	0	50	DHAA	
CCCN(Cc1ccccc1OC)Cc1c(C)nn(C)c1Cl	55242451	HRIPRYBCFNJMGK-UHFFFAOYSA-N	321.852	3.803	0	50	DHAA	
Cc1ccc(CN2CCC3(CCNCC3)C2)c(Cl)c1Cl	67772738	ZXFJRHUVWRZRKZ-UHFFFAOYSA-N	313.272	3.877	0	50	DHAA	
c1ccc(CCc2n[nH]c(-c3cccc4cnccc34)n2)cc1	67965721	LBGFPUFINAWFFM-UHFFFAOYSA-N	300.365	3.805	0	50	DHAA	
COc1ccc(OC2CCN(Cc3ccsc3)CC2)cc1	72154430	DJSSXIRNNFQLQO-UHFFFAOYSA-N	303.427	3.800	0	50	DHAA	
Clc1ccc([C@H]2C=C(c3ccccc3)N=C3N=CNN32)cc1	100461085	QJXUSTBBAIGSOR-MRXNPFEDSA-N	308.772	3.640	0	50	DHAA	
CCOc1cccc2cc([C@H](C)N[C@@H](C)c3nccn3C)oc12	182235544	YHOOTHHRGYHKJM-STQMWFEESA-N	313.401	3.977	0	50	DHAA	
CSc1ccccc1C(=O)N1CCCCC[C@@H]1c1ncon1	194378120	JVZXUJROMFVOHD-CYBMUJFWSA-N	317.414	3.549	0	50	DHAA	
Cc1c([C@@H](C)NC(=O)[C@](C)(N)c2ccccc2)oc2ccccc12	195250417	ROBRQKIKNRNHKT-JLTOFOAXSA-N	322.408	3.793	0	50	DHAA	
C[C@@H](c1cccnc1)N(C)Cc1cc(F)ccc1-n1cccn1	215978341	IVADIJJASNNJDA-AWEZNQCLSA-N	310.376	3.599	0	50	DHAA	
CCN(C(=O)Cc1ccccc1Cl)[C@@H]1CCOC(C)(C)C1	219937286	NDPUHKAOENTDIT-CQSZACIVSA-N	309.837	3.689	0	50	DHAA	
O=C(NC[C@@H]1C[C@H]2C=C[C@H]1C2)Nc1ccc(Br)cc1	225389431	ZTMRIRHCLMRKGW-SRVKXCTJSA-N	321.218	3.783	0	50	DHAA	
C[C@]1(C(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)CC1(Cl)Cl	242087985	WAVOJQDVZNVMIU-BVYKIOSNSA-N	302.245	3.511	0	50	DHAA	
O=C(c1cncc(F)c1)N1CCCSc2ccc(F)cc21	242147488	WSEKKZFGTVLJQP-UHFFFAOYSA-N	306.337	3.502	0	50	DHAA	
Cc1nc(-c2ccsc2)ccc1-c1nc(C2(N)CCC2)no1	261874443	VQFTZMVMULMSLB-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
CCc1cc(NC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)n(C)n1	293327088	MKPIFKQCTSEYSN-KRWDZBQOSA-N	324.428	3.742	0	50	DHAA	
Fc1cccc(CC2CCN(c3ccnc(C4CC4)n3)CC2)c1	301288033	ZZPHSYQOPPXRHD-UHFFFAOYSA-N	311.404	3.952	0	50	DHAA	
Cc1ccccc1-c1ncc(CN2CCc3nocc3C2)s1	670440253	VXRGDHXEPMPUID-UHFFFAOYSA-N	311.410	3.665	0	50	DHAA	
COc1ccc(-c2ccc(Cn3nc(C)cc3C)cn2)cc1F	1506396689	FGUNBLONIFJFDT-UHFFFAOYSA-N	311.360	3.758	0	50	DHAA	
CN1C[C@@H]2CCC[C@H]1CN(c1ccc3cccc(Cl)c3n1)C2	1506405793	LODKCJHEWFYVKS-ZFWWWQNUSA-N	315.848	3.809	0	50	DHAA	
O=C(c1ccsc1)N1C[C@H](C2CC2)O[C@H](c2ccccc2)C1	1529095722	UYFYQDSTAIAOSM-DLBZAZTESA-N	313.422	3.740	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@H]1C[C@H](c2ccccc2)C1	1776002570	VMVQQAURGYYTHX-SAZUREKKSA-N	306.369	3.631	0	50	DHAA	
CC(=O)Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1	88458	JIVXKWWRLBBQRB-UHFFFAOYSA-N	310.382	3.907	0	50	DHAA	
CCOc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1	237515	RTCPKJKONPARHX-UHFFFAOYSA-N	319.744	3.689	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1	239831	XNUPEHZIEBWHTG-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
c1cncc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c1	256995	DUSWFFMJKNAKHP-UHFFFAOYSA-N	321.409	3.670	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccc(F)cc1	355199	GLXGJDVTFWIREV-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
O=C(Cc1ccc(F)cc1)Nc1ccccc1Br	439425	RFYYHDLFWVAXDJ-UHFFFAOYSA-N	308.150	3.769	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN(CCCCSc2ccccc2)C1	6703325	WMEAWZWECXJKSA-MRXNPFEDSA-N	321.486	3.834	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2cccc(F)c2)cc1	36620980	HIJIYGFBPRAJAP-QGZVFWFLSA-N	319.401	3.660	0	50	DHAA	
CCOc1cccc(CNC(=O)c2ccc(Cl)cc2F)c1	48376711	YXXNBMHVCKJRAT-UHFFFAOYSA-N	307.752	3.808	0	50	DHAA	
O=C(NC[C@H]1CCCOC1)Nc1cccc(OC2CCCC2)c1	56591937	JINXGXSGWMUZOO-CQSZACIVSA-N	318.417	3.556	0	50	DHAA	
CC1(C)C[C@@H](c2nccn2CCOc2ccccc2)CCO1	71752624	HDABQUOEYDCAHS-HNNXBMFYSA-N	300.402	3.635	0	50	DHAA	
FC(F)(F)[C@@H]1CN(c2ccnc3ccc(Cl)cc23)CCO1	71765376	FCXXBWPJERDHIS-ZDUSSCGKSA-N	316.710	3.656	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1cccc(CCC(C)(C)O)c1	72424002	AZLFCJPNYBVILX-UHFFFAOYSA-N	311.425	3.662	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N[C@H](C)Cc1ccsc1	97681795	QJPCWHZHPVNDQG-CYBMUJFWSA-N	319.474	3.524	0	50	DHAA	
CN(C(=O)c1c[nH]nc1-c1cc2ccccc2o1)c1nccs1	186800360	CUMIBTSFLBUOMY-UHFFFAOYSA-N	324.365	3.556	0	50	DHAA	
COCc1ccc(C(=O)N2C[C@H](C)Oc3c(Cl)cccc32)o1	194980813	VJTLHTNKRHWIIX-JTQLQIEISA-N	321.760	3.507	0	50	DHAA	
O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)[C@@H]1CCNC1	237849413	BJXYCWXTDQNWHN-GFCCVEGCSA-N	318.779	3.694	0	50	DHAA	
CCOC(=O)/C(=C\c1ccc(Cl)cc1Cl)n1ccnc1	252494465	NWPVQNHSQVAJHR-NTUHNPAUSA-N	311.168	3.751	0	50	DHAA	
O=C(Nc1ccsc1Cl)N1CCCC[C@@H]1c1cc[nH]n1	287430498	VPFREWCTWDYYNG-LLVKDONJSA-N	310.810	3.884	0	50	DHAA	
O=C(c1csc2ccccc12)N1CCC[C@H](n2cccn2)C1	371522976	FMUFJXJPTDHSJB-ZDUSSCGKSA-N	311.410	3.575	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)NCC(C)(C)OCC3CC3)cc2c1C	412619357	DAYWCOSTAJOIFY-UHFFFAOYSA-N	314.429	3.720	0	50	DHAA	
O=C1Cc2c(cccc2-c2ccc(CN3CCCCC3)cc2)N1	649425275	KQUIPCQPGSHWFT-UHFFFAOYSA-N	306.409	3.834	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)N[C@@H]2COc3ccccc32)CC12CC=CC2	826020681	WLCGEULXWOZKNA-WBVHZDCISA-N	312.413	3.506	0	50	DHAA	
O=C([C@H]1CCC[C@@H]1c1ccccc1)N1CCC(c2ncco2)CC1	862107696	OGWLLZGSIMVYFT-MSOLQXFVSA-N	324.424	3.965	0	50	DHAA	
c1cnc2cc(-c3nccn3C[C@@H]3CCCCCN3)ccc2c1	1857684611	VCROCBZRKAZQDL-KRWDZBQOSA-N	306.413	3.631	0	50	DHAA	
CC[C@H](C(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1	74043	HUCOEHWAMOBMNX-VIFPVBQESA-N	315.320	3.689	0	50	DHAA	
COc1cccc([C@H]2CC(=O)Nc3cc4c(cc32)CCC4)c1OC	94889	IUNDWRDFGZDBSG-OAHLLOKOSA-N	323.392	3.667	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1C	118994	XJABIQWZBHSWOD-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2CCC(C)CC2)ccc1C(C)C	280887	SXCRVWNKGOOLGY-QGZVFWFLSA-N	305.462	3.590	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)NCCc1ccccc1	339721	XHRAXMKOFVMNDQ-UHFFFAOYSA-N	306.365	3.623	0	50	DHAA	
CCC(=O)NC(=S)Nc1c(Cl)cc(Cl)cc1Cl	359682	UOWVENIGKZNQDM-UHFFFAOYSA-N	311.621	3.870	0	50	DHAA	
COc1ccc(CNC(=O)COc2ccc(C(C)C)cc2)cc1	860012	DQFUYYBIRTXIBH-UHFFFAOYSA-N	313.397	3.514	0	50	DHAA	
COc1ccc(-c2csc(NC(=O)c3ccoc3C)n2)cc1	1056565	ITGRZOCGJSVHLP-UHFFFAOYSA-N	314.366	3.972	0	50	DHAA	
CC1CCN(C(=O)c2noc3c2C[C@H](C(C)(C)C)CC3)CC1	2806984	VOPIIKICFRRJMP-CYBMUJFWSA-N	304.434	3.698	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2OC)c(OCC)c1	6698488	WWAFOFYKBNDURS-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	
CCc1ccc(NC(=O)Nc2ccc(N(C)C(C)=O)cc2)cc1	6729490	JYCGDOPPRPBPJG-UHFFFAOYSA-N	311.385	3.876	0	50	DHAA	
C[C@@H](CCc1ccccc1)N1CCN(Cc2ccccc2)CC1	19636505	IUZWDIZPXUMNAD-IBGZPJMESA-N	308.469	3.826	0	50	DHAA	
Cc1ccnn1C[C@H](C)CNC(=O)Nc1cccc2ccccc12	20606976	FSKNDFCDEUWWDU-CQSZACIVSA-N	322.412	3.803	0	50	DHAA	
CCCc1nc(CN(CC)Cc2cnc3ccccc3c2)no1	55281540	XZUOWWJPDSEVPO-UHFFFAOYSA-N	310.401	3.592	0	50	DHAA	
Cc1cccc(-n2cnnc2[C@H]2CCN2Cc2ccccc2)c1	67805584	MGSWEXGAGVHNPD-GOSISDBHSA-N	304.397	3.523	0	50	DHAA	
COc1cccc(Cl)c1-c1ccc(C2(O)CCNCC2)cc1	67934286	KBNZUOJLZKRYHK-UHFFFAOYSA-N	317.816	3.587	0	50	DHAA	
Cc1ccc(-c2ccnc(-c3ccc(C(=O)O)s3)n2)c(C)n1	71575862	IYNSWVOVIDOMKP-UHFFFAOYSA-N	311.366	3.582	0	50	DHAA	
CCCCCC(=O)N1CCC[C@@H](c2nccn2CC2CCC2)C1	95358703	OXXKHKZNVSWZBO-QGZVFWFLSA-N	317.477	3.970	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N1CC(N2CCCC[C@@H]2C)C1	95498159	QRVDAVAKGPXZNF-ZDUSSCGKSA-N	321.852	3.739	0	50	DHAA	
CC(C)=CCC/C(C)=C/CNC(=O)c1ccc(CN(C)C)o1	97413255	CKTAXYYFMZFTCN-RVDMUPIBSA-N	304.434	3.764	0	50	DHAA	
CCCCc1nnc(NCc2cnc([C@@H]3CCCO3)s2)s1	170592327	CJWUMOVQZIXDED-NSHDSACASA-N	324.475	3.801	0	50	DHAA	
Cc1cc(C)n(-c2ccc(CN(C)c3cccc(O)c3)cc2)n1	170632174	UNXCQDDJHOTNRW-UHFFFAOYSA-N	307.397	3.831	0	50	DHAA	
COc1cccc(C)c1NC(=O)N1CCC[C@@H]1c1cccn1C	195048687	KZGQVMJGHWDJEX-OAHLLOKOSA-N	313.401	3.711	0	50	DHAA	
CCN(Cc1cccc(Cl)c1)c1ncnc2onc(C)c12	195509310	KQNQETYGCIORTD-UHFFFAOYSA-N	302.765	3.606	0	50	DHAA	
Cc1ccc2[nH]c([C@H]3CCCN([C@H](C)c4cnccn4)C3)nc2c1	248615426	KBESNSDOKGJHPN-CABCVRRESA-N	321.428	3.602	0	50	DHAA	
Cc1[nH]nc(C(F)F)c1NC(=O)c1ccc2nccc(C)c2c1	354559926	KJCMAOSWQVBTGO-UHFFFAOYSA-N	316.311	3.765	0	50	DHAA	
CC[C@@H](C)CCNC(=O)N(C)Cc1cc(-c2ccccc2)n[nH]1	426563171	LPNMBWGKTIPYEU-CQSZACIVSA-N	314.433	3.654	0	50	DHAA	
O=C(C1CC(c2ccc(F)cc2)C1)N1CCCC(F)(F)CC1	628628881	ICQSUDKUOCIYKC-UHFFFAOYSA-N	311.347	3.967	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ccco1)NCCc1ccco1	827802449	NBNWBVHQYXCKHU-QGZVFWFLSA-N	309.365	3.754	0	50	DHAA	
Cc1ncn(CCNCc2ccc(OC3CCCC3)cc2)c1C	952974522	VBBXHJOXMXYYMR-UHFFFAOYSA-N	313.445	3.611	0	50	DHAA	
Fc1ccccc1OCCNCc1ccc([C@@H]2CCCCO2)o1	952978692	SCIAYLLJKCUYPJ-KRWDZBQOSA-N	319.376	3.829	0	50	DHAA	
Cc1nccc(N[C@H](CCn2ccnc2C)c2ccccc2)n1	1529095713	UMVGDTQEEIBYKY-QGZVFWFLSA-N	307.401	3.533	0	50	DHAA	
Cc1c(F)ccc(-c2ccc(N3CCCCCC3)nn2)c1O	1772702246	QZSLTQWNWZKHGG-UHFFFAOYSA-N	301.365	3.677	0	50	DHAA	
C[C@@H](NCCc1ccc2ncccc2c1)c1cnc(Cl)n1C	2325763284	KCHKHNQYIRKESM-GFCCVEGCSA-N	314.820	3.515	0	50	DHAA	
CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccc(F)cc1	53647	OXDOBMHIFLWHER-CQSZACIVSA-N	304.361	3.969	0	50	DHAA	
Clc1ccc(N2CCN(CCc3ccccc3)CC2)cc1	216734	DGNMYXGLQJVLLI-UHFFFAOYSA-N	300.833	3.705	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H](c3ccccc3C)n3ncnc3N2)cc1	222890	PXRLUNQPPGRWBL-ROUUACIJSA-N	320.396	3.741	0	50	DHAA	
CC(C)OC(=S)NC(=O)c1sc2ccccc2c1Cl	272942	QIJDSYKFLSKBJO-UHFFFAOYSA-N	313.831	3.994	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccn1	291547	NGAPECQPIAXRPG-VIFPVBQESA-N	311.168	3.794	0	50	DHAA	
CC(=O)c1cccc(NC(=O)CSc2ccc(F)cc2)c1	470596	HJSMERPYICRIGQ-UHFFFAOYSA-N	303.358	3.759	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)CSc1ccccc1N	612793	RDSUHBWNZZZNRD-UHFFFAOYSA-N	306.818	3.961	0	50	DHAA	
CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(F)cc1	613162	MMWTWRVELKREIG-KRWDZBQOSA-N	300.308	3.662	0	50	DHAA	
CCCOc1ccccc1/C=C1\N=C(c2ccccc2)OC1=O	2897235	RSTCHBXGGHWIAJ-SSZFMOIBSA-N	307.349	3.820	0	50	DHAA	
Cc1ccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)cc1C	6746388	RCSHAZZVFBUWDR-UHFFFAOYSA-N	324.336	3.759	0	50	DHAA	
Cc1ccc(-c2c(C)nn3c(N4CCCC4)cc(C)nc23)cc1	7636207	GYKAXDYGJXCXDS-UHFFFAOYSA-N	306.413	3.922	0	50	DHAA	
Cc1scc(C(=O)NC[C@@H]2CCCO2)c1-c1ccccc1	13331204	GVRLGFWGSPFGAA-AWEZNQCLSA-N	301.411	3.632	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=S)Nc2ccccc2F)cc1	13813637	OJQRMYRRPQSTRE-UHFFFAOYSA-N	317.389	3.617	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2F)c1	14244265	YQNYKICLESAMSW-UHFFFAOYSA-N	306.724	3.690	0	50	DHAA	
COc1cccc(CN2CCN(C3CCCCCC3)CC2)c1	19788311	DOYNEOFITQPRMC-UHFFFAOYSA-N	302.462	3.536	0	50	DHAA	
CCc1ncc(C(=O)N(C/C=C/c2ccccc2)CC(C)C)cn1	55327657	ZAXJTIBPRJDQCT-DHZHZOJOSA-N	323.440	3.851	0	50	DHAA	
Cc1ccc(NC(=O)c2ccccc2)c(NC(=O)C2(C)CC2)c1	55393743	CXRJYJPIVIUVFU-UHFFFAOYSA-N	308.381	3.986	0	50	DHAA	
COc1ccccc1OC1CN(Cc2ccc(Cl)s2)C1	72158985	WODRECGHEQZXJH-UHFFFAOYSA-N	309.818	3.673	0	50	DHAA	
Cc1cc2cccc(C(=O)N3CCC([C@H](C)N(C)C)CC3)c2o1	82121254	VZIQILUPSVYWQW-AWEZNQCLSA-N	314.429	3.544	0	50	DHAA	
C[C@H](C[C@@H](O)c1ccco1)NC1CC(c2ccc(F)cc2)C1	128086181	WWDJGBZWGWABDQ-BZVDIIDJSA-N	303.377	3.767	0	50	DHAA	
Cc1cccc2c1OCC[C@H]2NC(=O)NCCC1=CCCC1	191254224	GIBGPQFMCSENDO-MRXNPFEDSA-N	300.402	3.618	0	50	DHAA	
Cc1ccc2oc(CN(C)[C@H](C)Cc3cnccn3)c(C)c2c1	215340641	BOORDPFJEMMNMU-CQSZACIVSA-N	309.413	3.903	0	50	DHAA	
CCOc1ccc(-c2ccc(CN3CC[C@H](COC)C3)o2)cc1	215734502	FGZGADQLFROULV-HNNXBMFYSA-N	315.413	3.814	0	50	DHAA	
C[C@@H]1c2c(F)cccc2CCN1CCCC(=O)OC(C)(C)C	225493983	FEEGXJTWADSCBJ-CYBMUJFWSA-N	307.409	3.867	0	50	DHAA	
CCn1ccc(CN(Cc2c(F)cccc2Cl)C2CC2)n1	244734649	NJLROJXONLJQGC-UHFFFAOYSA-N	307.800	3.860	0	50	DHAA	
COc1ccc([C@@H](C)N(C)CCCc2cccnc2)c(OC)c1	244773952	PJIMXXJBOHDXGT-OAHLLOKOSA-N	314.429	3.724	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC[C@H]2Cc3ccccc3O2)cc1	252509061	YBWJNEJLSGFBHG-GOSISDBHSA-N	324.424	3.584	0	50	DHAA	
COc1cnccc1[C@@H](C)N[C@@H](C)c1ccc(C(F)F)nc1	657985466	SEMXVTFWDKZDHA-WDEREUQCSA-N	307.344	3.835	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)c(C)s1	683331947	VXANCPZFUZMFRH-SNVBAGLBSA-N	317.410	3.880	0	50	DHAA	
CC(C)(c1nc(-c2ccc3c(c2)CCC3)cs1)S(C)(=O)=O	929084806	MSUWCEFTPKLUJO-UHFFFAOYSA-N	321.467	3.579	0	50	DHAA	
COCC(C)(C)N(C)C(=O)C[C@H](c1ccccc1)c1ccco1	952974922	COJMSWBCCQARHF-MRXNPFEDSA-N	315.413	3.685	0	50	DHAA	
OC1([C@H]2CCCN2Cc2ccc3c(c2)Cc2ccccc2-3)CC1	1772812689	OMZJHFYFCFCSEE-HXUWFJFHSA-N	305.421	3.747	0	50	DHAA	
CCOC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12	86282	QDOJJJLRCCJERK-UHFFFAOYSA-N	318.369	3.912	0	50	DHAA	biogenic
O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc2nsnc12	443556	CFIAKIMIAVJIRF-RMKNXTFCSA-N	315.785	3.997	0	50	DHAA	
CC(=O)N(Cc1nc(-c2cccc(C)c2)no1)C1CCCCC1	4513066	JOSQEYNIXLEOHF-UHFFFAOYSA-N	313.401	3.726	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1	6729299	QLXAIJIMTJGEDE-STQMWFEESA-N	304.390	3.658	0	50	DHAA	
CCc1nn2c(N3CCCC3)cc(C)nc2c1-c1ccccc1	7636235	CMVCYNJSSFOKSP-UHFFFAOYSA-N	306.413	3.867	0	50	DHAA	
CN(CCc1ccccn1)Cc1ccc(Br)cc1	19607106	QALWBFOQSRNSCP-UHFFFAOYSA-N	305.219	3.519	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N(C)Cc1cc(C(C)C)on1	65453036	XEDVKEKGRKVVGQ-UHFFFAOYSA-N	321.446	3.959	0	50	DHAA	
CN(C(=O)c1cc2c(ccc3ccccc32)o1)[C@@H]1CCCC[C@@H]1O	72437670	KFBUKNQVZPRJGU-SJORKVTESA-N	323.392	3.962	0	50	DHAA	
C[C@H](c1ccccn1)N(C)Cc1ccc(CCC(C)(C)O)cc1	72453464	PVEIPQDOFXHKTR-MRXNPFEDSA-N	312.457	3.978	0	50	DHAA	
Cc1ccccc1NC(=O)NCC1(N2CCCC2)CCCC1	96162439	HKWSAWDUVOYUFP-UHFFFAOYSA-N	301.434	3.525	0	50	DHAA	
O=C(O)C[C@@H]1CCCCN1Cc1ccc(OC2CCCC2)cc1	97759346	CQFVAVVROHRQMJ-INIZCTEOSA-N	317.429	3.837	0	50	DHAA	
CC(=O)C(Sc1nc2c(s1)CCc1ccccc1-2)C(C)=O	101360765	AAFVSQUQKYPOEF-UHFFFAOYSA-N	317.435	3.547	0	50	DHAA	
NC(=O)c1cccc(CN[C@@H]2CCCc3sc(Cl)cc32)c1	127588994	GUUPAHZDEVAJBT-CYBMUJFWSA-N	320.845	3.668	0	50	DHAA	
O=C(OC1CCCCCCC1)c1cn(Cc2ccccc2)nn1	170639269	BOTXJQPHLKRHHG-UHFFFAOYSA-N	313.401	3.596	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCOC1	170789768	ICRMHAOGFYKYJB-AWEZNQCLSA-N	322.364	3.860	0	50	DHAA	
Cc1noc(C)c1CN[C@H](C)c1nc(C2CCCCC2)no1	185217350	ZGJRGDYVHIAXOT-LLVKDONJSA-N	304.394	3.573	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H]1CCC[C@H](C2CC2)C1	190436684	PBBFZKYDZGHBJD-MHORFTMASA-N	317.477	3.682	0	50	DHAA	
CSc1ncc(CN2CC[C@H](c3ccccc3Cl)C2)cn1	215611825	QKSVKDZUQBTKOB-ZDUSSCGKSA-N	319.861	3.841	0	50	DHAA	
CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12	238950830	ZTBMOOKXITVSAM-CPLUKWAASA-N	309.409	3.805	0	50	DHAA	
CC[C@H]1CCc2nc(NC(=O)NC3CC(F)(F)C3)sc2C1	282145248	PEKQPOFIZQBIQD-QMMMGPOBSA-N	315.389	3.577	0	50	DHAA	
Cc1cc(CNc2cnc3ccccc3n2)cc(N2CCCC2)n1	291172970	RDMKNHRMRZRAOW-UHFFFAOYSA-N	319.412	3.546	0	50	DHAA	
CC(C)c1ocnc1C(=O)N1CCc2c(Cl)cccc2C1	299770524	VFCHBGHBZKDPNC-UHFFFAOYSA-N	304.777	3.650	0	50	DHAA	
Cc1nccc(NC(=O)N2CCC[C@@H]2c2cccc(C)c2C)n1	331895472	JOLLWJNLVRQWKF-MRXNPFEDSA-N	310.401	3.771	0	50	DHAA	
Cc1nc2cc(Cl)c(NC(=O)[C@]3(C)CCCO3)cc2s1	408351260	CPKLPXXNGPGWJE-AWEZNQCLSA-N	310.806	3.766	0	50	DHAA	
CC(C)CC(=O)N(Cc1ccc(Cl)cc1)Cc1cnn(C)c1	408515460	BWAKJZWKIICAPD-UHFFFAOYSA-N	319.836	3.648	0	50	DHAA	
Cc1c(CN[C@@H](Cn2ccnc2)C(C)(C)C)[nH]c2ccccc12	952963650	LGHPHKBNNMDDJF-SFHVURJKSA-N	310.445	3.877	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1ccc2c(c1)CCCO2	952977416	NHYUDVCULPIENW-QGZVFWFLSA-N	310.397	3.630	0	50	DHAA	
C[C@H](c1nc([C@H]2C=CC=NC2=O)no1)c1cccc2ccccc12	2325855748	NMXHGEVDJFLLTR-BLLLJJGKSA-N	317.348	3.625	0	50	DHAA	
CCO[C@@H](C)CNc1noc(-c2ccc(Cl)cc2)c1C(=O)O	2356146410	DVUMIRZBKRVSHN-VIFPVBQESA-N	324.764	3.530	0	50	DHAA	
Cc1ccccc1NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1	375203	RUIHFLXIBGAIIZ-UHFFFAOYSA-N	323.318	3.726	0	50	DHAA	
CCOc1ccc(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1	393574	ABMQTMNKACFCFY-RDTXWAMCSA-N	319.401	3.551	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)O[C@@H]2CCC[C@@H](C)C2)cc1	399734	QDMCVMQSCWMEDQ-IUODEOHRSA-N	305.374	3.991	0	50	DHAA	
COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC	442750	WEHPOCNINSGWET-UHFFFAOYSA-N	321.398	3.580	0	50	DHAA	
CCC(CC)NCc1cc(Br)c(OC)cc1OC	4612793	XNDHSXLYJJHYTH-UHFFFAOYSA-N	316.239	3.745	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@H](O)CN[C@@H](C)c1ccccc1	5073468	FXAIWIDYRBAWFK-WMLDXEAASA-N	319.832	3.739	0	50	DHAA	
Cc1cccc(NS(=O)(=O)c2cc(C(C)C)ccc2C)n1	8714956	WVRTVLSULHZOGT-UHFFFAOYSA-N	304.415	3.623	0	50	DHAA	
Cc1cc(S[C@@H](C)C(=O)N2CCCC2)nc2ccccc12	11907444	ACTFAAJQCUMUCN-ZDUSSCGKSA-N	300.427	3.646	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)Nc1ccc(Cl)cc1F	20457685	QGEILCUFYXWLKF-UHFFFAOYSA-N	310.731	3.982	0	50	DHAA	
CCOC(=O)/C=C\c1ccc(OCc2ccccc2)c(OC)c1	25667291	MANFNAQSNYBICG-BENRWUELSA-N	312.365	3.851	0	50	DHAA	
Cc1cc(C(=O)N(C)[C@H](C)c2ccon2)c2ccc(F)cc2n1	65462178	HTIIATSWAOYWSC-LLVKDONJSA-N	313.332	3.504	0	50	DHAA	
Cc1cc(CN(C)C(=O)c2oc3c(C)c(C)ccc3c2C)no1	77354558	LTQOTJFWJPMGMH-UHFFFAOYSA-N	312.369	3.927	0	50	DHAA	
Cc1c(NC(=O)NCc2cccs2)cccc1N1CCCC1	96167168	WJQFMLNTPAWWLL-UHFFFAOYSA-N	315.442	3.978	0	50	DHAA	
CNC(=O)[C@H]1CCCCN1Cc1ccc(-c2ccccc2C)cc1	97307722	HNWGVMVWVMGUFX-HXUWFJFHSA-N	322.452	3.763	0	50	DHAA	
CC(C)CCn1cc(C(=O)N2CCC[C@H]2C2CCCCC2)nn1	129679766	PHZOKFIEJQPHIZ-KRWDZBQOSA-N	318.465	3.509	0	50	DHAA	
COCCc1nsc(N[C@@H](C)c2ccc(OC(C)C)cc2)n1	193342512	JURLPSHVYOOIEJ-LBPRGKRZSA-N	321.446	3.687	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1ccco1)N1CCC[C@H]1Cc1ccc(F)cc1	247941820	PTQDXIUOPPQAQY-GVDBMIGSSA-N	313.372	3.756	0	50	DHAA	
Cc1cccc([C@H](C)NS(=O)(=O)Cc2ccccc2Cl)c1	252485960	HGCQINALILPCKK-ZDUSSCGKSA-N	323.845	3.829	0	50	DHAA	
CCN(Cc1cccc(C(=O)O)c1)[C@H](C)Cc1ccsc1	263432791	SSHOMOLTJAHJNK-CYBMUJFWSA-N	303.427	3.899	0	50	DHAA	
CC1(C)CC(CC(=O)N[C@@H]2C[C@H]2c2ccccc2)CC(C)(C)N1	426573149	NFMLPZRWEZYGMN-DLBZAZTESA-N	314.473	3.606	0	50	DHAA	
COc1ccc(-c2ccc(NCc3cn[nH]c3)nc2)cc1Cl	684563942	IMASHJSTDVFCRQ-UHFFFAOYSA-N	314.776	3.746	0	50	DHAA	
C[C@H](CC(=O)c1ccc(Cl)cc1)C(=O)OCc1cncs1	761143897	KSNCSFVYXXOSRI-SNVBAGLBSA-N	323.801	3.749	0	50	DHAA	
Cc1ccc(C)c(NC(=O)N2Cc3ccccc3NC(=O)[C@@H]2C)c1	929091164	GYIQCWKXHQJJAC-AWEZNQCLSA-N	323.396	3.678	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(-c3cccn3C)[nH]n2)c1	952978267	BKBKOJSDAYBSLG-CQSZACIVSA-N	322.412	3.523	0	50	DHAA	
CCCc1ccc(S(=O)(=O)N[C@@]2(C)CCCC[C@H]2C)cc1	1475366648	IJKAREDNMHEHMZ-PBHICJAKSA-N	309.475	3.886	0	50	DHAA	
CN(CCOCc1ccccc1)Cc1cc2cc(F)ccc2[nH]1	1529196938	JUWNXVXNOKTJGL-UHFFFAOYSA-N	312.388	3.956	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@H]1CC[C@@H]1c1ccccc1	1776002568	RDHSQQAJHXTKPW-WBVHZDCISA-N	306.369	3.631	0	50	DHAA	
c1cnc2cc(-c3nccn3C[C@H]3CC4CCN3CC4)ccc2c1	1857692082	NNVVWWRFHMJPNB-GOSISDBHSA-N	318.424	3.583	0	50	DHAA	
Cc1nnc(Cc2cccc(-c3cccc4c3OCCC4)c2)o1	1875394127	WWSUZJQLPKMUJO-UHFFFAOYSA-N	306.365	3.961	0	50	DHAA	
O=C(O)/C=C/C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1	31444	RDIYWXLDIARVDR-BQYQJAHWSA-N	324.361	3.543	0	50	DHAA	
CN(CCc1ccccc1)C1CCN(Cc2ccccc2)CC1	1229457	PUNCBWXUZOUGTO-UHFFFAOYSA-N	308.469	3.826	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)Nc2ccccc2Cl)cc1	4868800	BNDOZTZFGLFHKL-UHFFFAOYSA-N	303.745	3.908	0	50	DHAA	
COc1cc(N[C@@H](C)CCCNC(C)C)c2ncccc2c1	5138339	FXVNYPZBTGPKQO-AWEZNQCLSA-N	301.434	3.822	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2ccccc2Cl)[C@@H](C(=O)O)C1	6699396	KJLDHYBSPPDMKK-RYUDHWBXSA-N	307.777	3.726	0	50	DHAA	
O=C(O)[C@@H]1[C@@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O	8575881	PHJIZAYKVVVWIS-XMTFNYHQSA-N	322.360	3.525	0	50	DHAA	
Cc1ccccc1CC[C@H]1CCCN(C(=O)c2ocnc2C)C1	12053844	FSOOKIRSJKUPIK-MRXNPFEDSA-N	312.413	3.776	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1	12382527	OUZZSIOQTSNTTI-UHFFFAOYSA-N	315.244	3.596	0	50	DHAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(C(C)(C)C)on1	16606093	SXMNMNMRKATGCN-ZDUSSCGKSA-N	320.364	3.907	0	50	DHAA	
Cc1ccc(NC(=O)Nc2nnc(CC(C)C)s2)cc1C	17056872	NVGWXRFMGHSPST-UHFFFAOYSA-N	304.419	3.997	0	50	DHAA	
Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2	35929377	UNEVTVWOSGJGLU-NSHDSACASA-N	306.667	3.748	0	50	DHAA	
O=C(Nc1c(F)cccc1F)C1(c2ccccc2)CCOCC1	71375538	FUMJUIQJTJILOI-UHFFFAOYSA-N	317.335	3.652	0	50	DHAA	
Cc1nc(CC(=O)N2CCCCC[C@H]2c2ccco2)cs1	76509172	HFYAEBWYTOQUQR-AWEZNQCLSA-N	304.415	3.731	0	50	DHAA	
COc1ncccc1C(=O)N1CCCC[C@H]1c1cccc(F)c1	77406837	BVWSVIMVVGMIPP-INIZCTEOSA-N	314.360	3.597	0	50	DHAA	
c1ccc(Cn2ccnc2[C@H]2CCCN(c3nccs3)C2)cc1	82087503	YIQSBYCPSKIUNH-INIZCTEOSA-N	324.453	3.772	0	50	DHAA	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12	143454645	CQOQDQWUFQDJMK-LMILNIMJSA-N	302.414	3.618	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)c3ccnnc3)cn2)cc1C	155138107	FSCAUJRYIDRHPE-UHFFFAOYSA-N	320.352	3.533	0	50	DHAA	
Cc1cccc(CCNC(=O)Nc2snc(C)c2Cl)c1	170597329	MFSPQJKGMUDMLN-UHFFFAOYSA-N	309.822	3.778	0	50	DHAA	
C[C@@H]1C[C@@H]1[C@@H](NC(=O)N(C)Cc1nccs1)c1ccccc1	195532571	LSQSKXJBKGWEGH-INWMFGNUSA-N	315.442	3.682	0	50	DHAA	
CC(C)C[C@@H]1CN(C(=O)c2coc3ccccc23)CC[C@]1(C)O	215266258	DTVCUSGTRHBZDG-KUHUBIRLSA-N	315.413	3.692	0	50	DHAA	
COC[C@@H](c1ccccn1)N(C)Cc1oc2ccccc2c1C	215452340	UWBZUEIXDZZILZ-KRWDZBQOSA-N	310.397	3.956	0	50	DHAA	
OCCCCOc1nsnc1-c1ccc(Cl)c(Cl)c1	217591295	FWMUIOJZHOPPDX-UHFFFAOYSA-N	319.213	3.663	0	50	DHAA	
COC1(c2noc(-c3cccc([C@H]4CCCOC4)c3)n2)CCC1	225600770	WVWTVJUXEPVVLR-HNNXBMFYSA-N	314.385	3.656	0	50	DHAA	
CN1[C@H]2CC[C@H]1CN(c1nc(-c3ccc(F)cc3)cs1)CC2	242389218	ZVGOMOOCZWQRET-GJZGRUSLSA-N	317.433	3.622	0	50	DHAA	
C[C@H]1CC[C@@H](C)CN1C(=O)c1ccnc(N2CCCC[C@H]2C)c1	252477635	RUDHCSFADAIWGF-OAGGEKHMSA-N	315.461	3.721	0	50	DHAA	
CCCC[C@@H](C)C(=O)Nc1nnn(Cc2cccc(F)c2)c1C	252478880	AWSWPVKSXUUREA-GFCCVEGCSA-N	318.396	3.539	0	50	DHAA	
O=C(c1ccc(F)cc1Cl)N1CCCC2(CCOCC2)C1	266095436	AUCSIHHMWCKPMG-UHFFFAOYSA-N	311.784	3.512	0	50	DHAA	
CCSCCNc1ccc(N(C)C(=O)OC(C)(C)C)nc1	296138504	VAPKYRYCPWRLPQ-UHFFFAOYSA-N	311.451	3.618	0	50	DHAA	
O=C1CC[C@@H](NCc2ccc(Cl)s2)[C@H](c2ccccc2)N1	414556932	WMFMHQVLVFLAQN-CJNGLKHVSA-N	320.845	3.511	0	50	DHAA	
CN(C)C(=O)c1ccc(-c2cc(F)cc(C(F)(F)F)c2)nc1	426387890	XMZCRDMTYGLCNK-UHFFFAOYSA-N	312.266	3.608	0	50	DHAA	
O=C(N[C@H]1C[C@H](c2ccccc2)C1)[C@@H]1C[C@@]12CCc1ccccc12	437455989	VNCWWHYURYHBJU-RJOZEALSSA-N	317.432	3.953	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]21	1704355003	OCYDWBJLCDKKQK-FUHIMQAGSA-N	323.440	3.521	0	50	DHAA	
Cc1cccc2c([C@H](C)N[C@H](C)CO[C@@H]3CCOC3)coc12	1875272451	UDOSZWAXKCXYAY-QLFBSQMISA-N	303.402	3.586	0	50	DHAA	
CCS[C@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)CCC3)C1	2325738066	XNVFASDNLHBPRL-HOTGVXAUSA-N	304.459	3.971	0	50	DHAA	
O=C(CCc1c(Cl)cncc1Cl)OC[C@@H]1C[C@H]1C1CC1	2325855931	VHVZZTOBLSIUPW-JQWIXIFHSA-N	314.212	3.910	0	50	DHAA	
CSc1ccc(CN2CC[C@H](c3ccccc3)[C@H](O)C2)cc1	2356148675	MEIXCKRUFNJUPB-RTBURBONSA-N	313.466	3.759	0	50	DHAA	
CCCc1ccc(OC(=O)c2cc3ccccc3oc2=O)cc1	150285	QTGBAVCQZBOBTC-UHFFFAOYSA-N	308.333	3.965	0	50	DHAA	
COc1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)cc1	180699	RABIQKHZRFLLCK-UHFFFAOYSA-N	322.360	3.869	0	50	DHAA	biogenic
CCOC(=O)c1ccc(NC(=O)[C@H](CC)c2ccccc2)cc1	184182	MTKGRHDWHPWFCR-QGZVFWFLSA-N	311.381	3.996	0	50	DHAA	
CC(C)(C)c1cc(C(=O)N2CCOCC2)cc(C(C)(C)C)c1	274501	CNZHIKILLSYUOK-UHFFFAOYSA-N	303.446	3.754	0	50	DHAA	
CC(C)c1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1	433549	OBGNTZVLZGRPPI-AWEZNQCLSA-N	303.427	3.850	0	50	DHAA	
Cc1cc(C)c2c(N)c([S@](=O)Cc3ccccc3)sc2n1	4638944	GPBBBKNSNZATKM-NRFANRHFSA-N	316.451	3.803	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc3nsnc23)cc1Cl	4727706	NYLFAMKAYCKPGM-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
CC[C@@H](CO)NCc1ccc(-c2ccc(Br)cc2)o1	4942899	QAEJJZXCARWVSB-ZDUSSCGKSA-N	324.218	3.570	0	50	DHAA	
CCC1CCC(N2CCN(c3cccc(OC)c3)CC2)CC1	6667496	MMPZWSLSXAZHPC-UHFFFAOYSA-N	302.462	3.786	0	50	DHAA	
Cc1cccc(-c2noc(C(=O)N[C@@H](C)c3ccccc3)n2)c1	6746912	ITHVIBURMAYLIA-ZDUSSCGKSA-N	307.353	3.536	0	50	DHAA	
O=C(Nc1ccc2cc[nH]c2c1)c1cn2cc(Cl)ccc2n1	13688525	GVVVKLZEUBVQHD-UHFFFAOYSA-N	310.744	3.721	0	50	DHAA	
c1csc(COc2ccc(CNC[C@@H]3CCCO3)cc2)c1	16430655	FXCLMISDXDCPOL-INIZCTEOSA-N	303.427	3.596	0	50	DHAA	
O=C(Nc1cccc(F)c1)c1nnn(-c2ccccc2)c1C1CC1	16652567	VJIVZKQHJSFLJE-UHFFFAOYSA-N	322.343	3.536	0	50	DHAA	
CCc1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1	19842349	YPHIJDNOBUJWNZ-UHFFFAOYSA-N	308.469	3.875	0	50	DHAA	
CCNc1nc(C)cc(Nc2ccc(NC(=O)C(C)C)cc2)n1	35477273	IJTLXVKGWUVCOQ-UHFFFAOYSA-N	313.405	3.555	0	50	DHAA	
CC(=O)Oc1c(C)cc(CN(C)[C@@H](C)c2ccncc2)cc1C	67771006	KQINZVLBTPNRDK-HNNXBMFYSA-N	312.413	3.817	0	50	DHAA	
CCCn1ccnc1CN1CCC[C@H]1c1nc2ccc(C)cc2[nH]1	77419582	LPRQIDZJBZCIKK-KRWDZBQOSA-N	323.444	3.815	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)Nc1cccc2cnccc12	96138466	SCXVNAMQOPFJFE-HNNXBMFYSA-N	313.401	3.658	0	50	DHAA	
NC(=O)c1ccnc(-c2ccc(COCc3cccs3)cc2)c1	97514183	AMGVPPGAGUGKMC-UHFFFAOYSA-N	324.405	3.626	0	50	DHAA	
CCc1cccc2c(CCNCc3ccc(OC)c(O)c3)c[nH]c12	111397711	KTCVTJJQNUHDBL-UHFFFAOYSA-N	324.424	3.777	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@H]2c2cn[nH]c2)cc(C)c1F	122010866	CBERURDYZWOVAU-HNNXBMFYSA-N	301.365	3.533	0	50	DHAA	
Cc1cc(C)c(-c2cc(NC(=O)c3ccncc3F)[nH]n2)cc1C	155895030	QCLBBYKNBUDVAZ-UHFFFAOYSA-N	324.359	3.788	0	50	DHAA	
C[C@@H](Nc1cc(F)ccc1OC[C@@H]1CCCO1)c1ccncc1	170592753	LXVYWXSVJJTCIT-CJNGLKHVSA-N	316.376	3.952	0	50	DHAA	
CCOc1ccccc1-c1nnc(SC[C@@H]2CC[C@H](C)O2)o1	170608244	XBXBHKPWDBBEMX-RYUDHWBXSA-N	320.414	3.795	0	50	DHAA	
C[C@@H](Sc1n[nH]c(-c2ccccn2)n1)c1nc2ccccc2o1	182343966	YMQWERQBKVAWLE-SNVBAGLBSA-N	323.381	3.861	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@H]1CCC[C@@H](C2CC2)C1	190436741	PBBFZKYDZGHBJD-OWSLCNJRSA-N	317.477	3.682	0	50	DHAA	
c1ccc(-n2cc(CN3CCC[C@H]3c3nccs3)cn2)cc1	216315693	HGJPOKNAEKOCHU-INIZCTEOSA-N	310.426	3.666	0	50	DHAA	
CCCC[C@@H](NC(=O)N(C)Cc1cscn1)c1cccnc1	534650021	KOYGSJBGSLYYKH-OAHLLOKOSA-N	318.446	3.611	0	50	DHAA	
CCOC(CCSc1cncc(Br)c1)OCC	757215548	WBWDOLQMASCLRP-UHFFFAOYSA-N	320.252	3.725	0	50	DHAA	
CC(C)(O)Cn1nc(Cc2cccs2)nc1[C@@H]1CC=CCC1	821508313	CDMKERJYOFNFAR-CYBMUJFWSA-N	317.458	3.525	0	50	DHAA	
CN(Cc1ccoc1)C(=O)[C@H]1CCCc2c1[nH]c1ccccc21	823625323	LHKCUPIPWXDCDX-INIZCTEOSA-N	308.381	3.839	0	50	DHAA	
CCCCC1(C(=O)N2CCC[C@H](c3noc(C(C)C)n3)C2)CC1	931753928	SFWDSYNLAAWRNC-AWEZNQCLSA-N	319.449	3.869	0	50	DHAA	
Cc1cc(=NC(=O)N2CCC[C@@H]2/C=C/c2ccccc2)cc(C)[nH]1	1332749387	DOFYBEAIVZAEGQ-GNISGLHKSA-N	321.424	3.830	0	50	DHAA	
Cc1ccc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)cc1O	2325841843	HNUFWSOJCAMDME-IRXDYDNUSA-N	313.441	3.511	0	50	DHAA	
c1ccc(CCC[C@H]2CCCN(C3=NCCN3C3CC3)C2)cc1	2325842293	TZWPCOWVVISQMU-SFHVURJKSA-N	311.473	3.555	0	50	DHAA	
CC[C@H]1CCCCN1C(=S)NC(=O)c1ccccc1Cl	70158	CGBCBEFSIFTFCC-NSHDSACASA-N	310.850	3.619	0	50	DHAA	
CC(C)Cc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1	470688	ZQCBSLHJURCUNB-GJZGRUSLSA-N	309.475	3.552	0	50	DHAA	
O=C(Nc1ccccc1)Nc1nnc(-c2cccc(F)c2)s1	1301576	YLSUCEXOSALGDJ-UHFFFAOYSA-N	314.345	3.988	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)OCc1ccco1	2993853	CMBTUEJEZWAOEM-UHFFFAOYSA-N	301.125	3.709	0	50	DHAA	
C[C@H]1C(c2cccs2)=[N+]([O-])[C@@](C)(c2ccc(Cl)cc2)N1O	4314936	PNYRXTISNSZHDQ-BONVTDFDSA-N	322.817	3.667	0	50	DHAA	
CCOc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1OC	4433628	FUYJNIRPSILIAX-UHFFFAOYSA-N	314.316	3.950	0	50	DHAA	
CC(C)(C)C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1	12381297	QBMIOHMVOJBUHK-UHFFFAOYSA-N	315.244	3.688	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1	12382550	PPXYGQKIQTYVSC-UHFFFAOYSA-N	315.244	3.596	0	50	DHAA	
O=C(NC[C@@H]1CCCO1)c1sc2cccc(F)c2c1Cl	13331147	LARZANQUSYDLAC-QMMMGPOBSA-N	313.781	3.603	0	50	DHAA	
Cc1nnc2sc(C(C)(c3ccccc3)c3ccccc3)nn12	13945093	PMVFDSVKMUCAMX-UHFFFAOYSA-N	320.421	3.849	0	50	DHAA	
O=C(Nc1cccc2c1CCC2)c1ccc([C@H]2CCCN2)s1	23214112	PAZQREGESLKLPI-OAHLLOKOSA-N	312.438	3.914	0	50	DHAA	
CC[C@H](CO)N(Cc1ccsc1)Cc1cc(C(C)(C)C)[nH]n1	55308946	OTXDBBTWMXGSOW-OAHLLOKOSA-N	321.490	3.542	0	50	DHAA	
Cc1c[nH]c(C(=O)N2CCC[C@H](CCc3ccc(F)cc3)C2)c1	71707856	VGKRSJCGRKHTSS-MRXNPFEDSA-N	314.404	3.947	0	50	DHAA	
Cc1nc(-c2nccn2-c2ccc(Nc3ccccc3)nc2)co1	72409378	NQZGFSPKVWEUGX-UHFFFAOYSA-N	317.352	3.974	0	50	DHAA	
CC(C)c1nc(CN(C)[C@H](C)c2ccc3c(c2)OCCO3)co1	97370446	YFIBSUWDKKYTJE-CYBMUJFWSA-N	316.401	3.762	0	50	DHAA	
C[C@H](CCc1ccc(OC(F)F)cc1)N[C@@H]1CCCC[C@@H]1O	120463414	WWNLJIZNRPBARP-WQVCFCJDSA-N	313.388	3.502	0	50	DHAA	
C[C@H]1CN(C(=O)NCc2ccn(C3CCCC3)n2)c2ccccc21	152255794	QPYHRNURZCLSHB-AWEZNQCLSA-N	324.428	3.832	0	50	DHAA	
CC(=O)c1cc(CN2CCCC[C@@H]2CCn2ccnc2)cs1	214973645	HFWPSHDPZQYLDY-MRXNPFEDSA-N	317.458	3.592	0	50	DHAA	
Cc1nc[nH]c1CN1C[C@H](C(C)(C)C)O[C@H](c2ccccc2)C1	1529147357	XGQZDYOKVNORSX-ZWKOTPCHSA-N	313.445	3.706	0	50	DHAA	
CC1=C(CN2CCC3(CC2)C[C@@](C)(O)CCO3)C(C)(C)CCC1	1704352503	SPXPUJKFSUQLBV-IBGZPJMESA-N	321.505	3.909	0	50	DHAA	
c1cnc2ccc(-c3nccn3C[C@H]3CC4CCN3CC4)cc2c1	1857685225	DWOUHABOPYEXSN-GOSISDBHSA-N	318.424	3.583	0	50	DHAA	
N[C@@H]1CCC[C@H](Cn2ccnc2-c2coc(-c3ccccc3)n2)C1	1857697420	UTVRTRKRSCAJAE-GOEBONIOSA-N	322.412	3.723	0	50	DHAA	
Cc1nc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)cs1	1857725833	OWXCAUZLUZROBB-ZWKOTPCHSA-N	314.454	3.804	0	50	DHAA	
CCCc1cc(N2CCc3cncnc3CC2)c2ccccc2n1	1875264623	RRCIEIQQAGBQMI-UHFFFAOYSA-N	318.424	3.583	0	50	DHAA	
COc1ccc2c(N3CC[C@H]4[C@@H](C3)C4(F)F)cc(C)nc2c1	1875294690	MZSXYHOEJNOMOO-UONOGXRCSA-N	304.340	3.643	0	50	DHAA	
C[C@@H](C[C@H]1CCCO1)NCc1c(Cl)cccc1-n1ccnc1	2325750940	USOMYRWLJUMEHJ-UONOGXRCSA-N	319.836	3.573	0	50	DHAA	
Cc1cccc2c1CCC[C@@H]2NC(=O)c1cc(C2(C)CC2)n[nH]1	2325873805	UGHARNCESKCFSC-HNNXBMFYSA-N	309.413	3.577	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2	64390	AVLHWHZPFYAHTA-UHFFFAOYSA-N	321.423	3.727	0	50	DHAA	aggregator
COc1cc(C=O)ccc1OCc1ccccc1Br	88490	PGTHMBJLCAARJA-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	biogenic
O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCOCC1	318055	UDFQVEJRCGYIPA-UHFFFAOYSA-N	316.209	3.681	0	50	DHAA	
CC[C@H]1CCc2c(sc(N)c2C(=O)NC2CCCCC2)C1	374865	PWAWLLVCZOVEEN-NSHDSACASA-N	306.475	3.908	0	50	DHAA	
O=C(OCn1c(=O)sc2ccccc21)c1ccccc1Cl	404980	FULSFJLOYAIBEK-UHFFFAOYSA-N	319.769	3.531	0	50	DHAA	
O=C(CCC1CCCCC1)N1CCN(c2ccc(F)cc2)CC1	476214	BKYJFOIQAZGKOQ-UHFFFAOYSA-N	318.436	3.835	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1	993271	ALECQZDBJYQYNQ-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
OCCNCc1c(OCc2ccccc2)ccc2ccccc12	2861109	BHRGBUQJSKOLMX-UHFFFAOYSA-N	307.393	3.501	0	50	DHAA	
COc1ccc(Br)cc1CN1C[C@H](C)C[C@@H](C)C1	4989255	FZIRFTYTVDUSAZ-VXGBXAGGSA-N	312.251	3.936	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@H](c1ccc(Cl)c(Cl)c1)NCC2	5030755	ACIPGBAJNWOPTK-UGFHNGPFSA-N	300.229	3.949	0	50	DHAA	
COCCOc1ccc(C(=O)Nc2cccc(Cl)c2)cc1	8723163	YVGJQKTWFIDEHV-UHFFFAOYSA-N	305.761	3.618	0	50	DHAA	
COc1ccc(CCC(=O)N[C@@H](C)c2cccc(OC)c2)cc1	12383765	HLTKJNHBKHNWDB-AWEZNQCLSA-N	313.397	3.514	0	50	DHAA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC(C)C	13330491	HIJNOQZGKUAKML-UHFFFAOYSA-N	310.756	3.828	0	50	DHAA	
Oc1ccc(CN2CCC[C@H](Nc3cccc(F)c3)C2)cc1	15079414	BHAVIFYDZDEGDO-KRWDZBQOSA-N	300.377	3.608	0	50	DHAA	
Clc1ccc2[nH]c([C@H]3CCCN3C[C@@H]3CCCO3)nc2c1	20205889	QRDGSLHOFPEJTO-SWLSCSKDSA-N	305.809	3.532	0	50	DHAA	
CCOC(=O)c1[nH]c(C)c(CNCc2ccccc2Cl)c1C	34928767	BFXGDQXAMJVFNZ-UHFFFAOYSA-N	320.820	3.751	0	50	DHAA	
CC[C@H](C)N(Cc1cccnc1)C(=O)c1ccc2[nH]c(C)nc2c1	55100204	YXSGWIRJNURZTK-ZDUSSCGKSA-N	322.412	3.707	0	50	DHAA	
NC(=O)CCn1cnc(-c2ccccc2)c1CCC1CCCC1	65371169	BICBBNFNICAIDD-UHFFFAOYSA-N	311.429	3.548	0	50	DHAA	
COc1ccc(C)cc1-c1nc(C(C)C)nn1-c1ccccn1	65396750	JXUIWXGHKMSBAZ-UHFFFAOYSA-N	308.385	3.770	0	50	DHAA	
Cc1noc(C)c1CCC(=O)Nc1cc(Cl)ccc1N(C)C	69367061	PRWZPNGVEHMCRU-UHFFFAOYSA-N	321.808	3.582	0	50	DHAA	
Cc1cccc(OC[C@@H]2CCCN(Cc3coc(C)n3)C2)c1	72153912	CEIBOIGKQAHEND-MRXNPFEDSA-N	300.402	3.582	0	50	DHAA	
Cc1cc(C(=O)N2CCC(Sc3ccccc3C)CC2)no1	77321476	YMQJHLQKFAAQOQ-UHFFFAOYSA-N	316.426	3.688	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)Nc1ccc(N(C)C)cc1	82125296	OGJKWBSXRVSWDQ-KRWDZBQOSA-N	319.449	3.566	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1c(C)nc2cc(C)ccn12	97506092	BPXYFLRTBJDMCJ-INIZCTEOSA-N	322.412	3.569	0	50	DHAA	
CC(C)Oc1ccc(-c2ncccc2C(=O)N2CCCC2)cc1	97823312	FPQVNSWZRIITFX-UHFFFAOYSA-N	310.397	3.772	0	50	DHAA	
Cc1ccc(-c2cncc(C(=O)N[C@H]3CCOC(C)(C)C3)c2)cc1	155583080	HTIJYBWNQFBLCA-SFHVURJKSA-N	324.424	3.744	0	50	DHAA	
CN(C)Cc1cccc(C(=O)Nc2ccc3scnc3c2)c1	172619680	ITDWZWUPHSJQHZ-UHFFFAOYSA-N	311.410	3.610	0	50	DHAA	
Nc1cccc(C(=O)N(CCC(F)(F)F)C2CCCCC2)c1	178626831	BSRVGESVIBXQGV-UHFFFAOYSA-N	314.351	3.996	0	50	DHAA	
O=C(Nc1cnns1)N1CCC[C@H]1c1ccccc1Cl	192322252	MIUWEGMEOFSHIZ-NSHDSACASA-N	308.794	3.561	0	50	DHAA	
COc1ccc(OCc2nc(C)c3ccccc3n2)cc1OC	193658522	NDOABGBMEKJRRZ-UHFFFAOYSA-N	310.353	3.534	0	50	DHAA	
COc1cccc([C@H]2CCN2Cc2csc(C(C)=O)c2)c1	215912164	QWNIYUDVLJDSPK-MRXNPFEDSA-N	301.411	3.906	0	50	DHAA	
Cc1ccccc1OCCCN[C@H]1CCN(C)[C@H]1c1ccccc1	225845754	LLTVWUSPFKSKQS-FPOVZHCZSA-N	324.468	3.799	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(C(=O)CC/C=C/c2ccccc2)C1	237946264	VOLWSVOTWDOXSK-QVNOTHCHSA-N	315.413	3.583	0	50	DHAA	
O=C(CC1CCOCC1)N1CCC[C@H]1/C=C/c1cccs1	253419463	NJXPJAPRNBIICP-NFAHFFEMSA-N	305.443	3.569	0	50	DHAA	
CC(C)N(CC(=O)O)Cc1cc(Cl)cc(C(F)(F)F)c1	263511893	NQUAYBXAUUKZHA-UHFFFAOYSA-N	309.715	3.654	0	50	DHAA	
Cc1ccc(NC(=O)N2CCCC3(CCOCC3)C2)cc1C	266343430	NJRWSKNPFKEBRA-UHFFFAOYSA-N	302.418	3.728	0	50	DHAA	
O=C(NCC1CC1)Nc1ccc(Br)c2ncccc12	667868796	FYZPLSUBJZCAHS-UHFFFAOYSA-N	320.190	3.529	0	50	DHAA	
COCC(C)(C)N(C)C(=O)C[C@@H](c1ccccc1)c1ccco1	952974914	COJMSWBCCQARHF-INIZCTEOSA-N	315.413	3.685	0	50	DHAA	
CC(C)c1nc(CN(C)C2CSCCSC2)cs1	1506399992	SEGZVOJVYAAKJH-UHFFFAOYSA-N	302.534	3.547	0	50	DHAA	
Nc1ncnc(SCc2sc3ccccc3c2Cl)n1	1644300865	RDMQRKACVQYQNP-UHFFFAOYSA-N	308.819	3.614	0	50	DHAA	
CC(C)(C)c1nc(-c2noc(CCc3ccc(O)cc3)n2)co1	1875285908	FZNCEPWADDVGIA-UHFFFAOYSA-N	313.357	3.513	0	50	DHAA	
Oc1nc2cc(NCc3ccnc(-c4ccccc4)n3)ccc2o1	2325719781	SORUESKKGKLOOE-UHFFFAOYSA-N	318.336	3.603	0	50	DHAA	
Cc1c(Cl)ccnc1C(=O)Nc1ccc2n[nH]cc2c1Cl	2325861155	HJYIDFJJMYGUPR-UHFFFAOYSA-N	321.167	3.825	0	50	DHAA	
CCCN1CCC[C@]2(CCCN2Cc2ccccc2CC)C1=O	2356152986	LKYLLVAPNQPCTG-FQEVSTJZSA-N	314.473	3.616	0	50	DHAA	
O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccccc1	64770	JHCNJYPAIOXOJV-UHFFFAOYSA-N	301.289	3.506	0	50	DHAA	
c1ccc(CC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	206934	JDJUTKVWNCZKHT-UHFFFAOYSA-N	309.409	3.870	0	50	DHAA	
COc1ccc(O[C@@H](C)C(=O)NC2CCCCCCC2)cc1	514354	UDJICLXHHGLTKD-AWEZNQCLSA-N	305.418	3.692	0	50	DHAA	
CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	2497192	CNGHPXKWPGIDSK-UHFFFAOYSA-N	307.390	3.969	0	50	DHAA	in-vitro
CC(C)(C)OC(=O)n1cc(C=O)c2c(Br)cccc21	2563718	URXQJQRVBNAQDT-UHFFFAOYSA-N	324.174	4.000	0	50	DHAA	in-vitro
Cc1cc(CSC(=N)N)c2oc(-c3ccccc3)cc(=O)c2c1	4099537	MHQZKSKFGQHELB-UHFFFAOYSA-N	324.405	3.895	0	50	DHAA	
Cc1ccsc1/C=C1\SC(=N)N(c2nccs2)C1=O	4103680	IOWONZVDGOUTGU-HPLIZGGFSA-N	307.425	3.569	0	50	DHAA	
CC(=O)c1cccc(OCCOc2cccc3cccnc23)c1	4868896	AYUBQUOSCVIDJN-UHFFFAOYSA-N	307.349	3.895	0	50	DHAA	
Cc1ccc(C)c(N2CCN([C@@H]3CCc4ccccc4C3)CC2)c1	4981231	SOSROSOPGZRZNB-OAQYLSRUSA-N	320.480	3.983	0	50	DHAA	
O=C(O)c1c2c(nc3ccc(OC(F)(F)F)cc13)CCCC2	6667968	XZBJHQNGKMFTBN-UHFFFAOYSA-N	311.259	3.710	0	50	DHAA	
O=C(CN1CCCCCC1)Nc1ccc(Cl)cc1Cl	6851673	XCIJULQJRVPONS-UHFFFAOYSA-N	301.217	3.808	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccc(OC[C@@H]2CCCO2)cc1	8160534	XXFBIXAEOJZLSC-KRWDZBQOSA-N	312.369	3.888	0	50	DHAA	
Cc1nc(-n2cccc2)sc1C(=O)Nc1ccc2cc[nH]c2c1	12407947	YUDORJSGAFITDD-UHFFFAOYSA-N	322.393	3.976	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(Cc2ccon2)C1	13593505	YHUVFEURYKWVNR-CYBMUJFWSA-N	318.804	3.731	0	50	DHAA	
Cc1ccc(Cn2c(S)nnc2-c2sccc2C)cc1	17030729	DKMMIOOFVCRDAJ-UHFFFAOYSA-N	301.440	3.960	0	50	DHAA	
O=C(NCCN1CCCCC1)Nc1ccc(Cl)cc1Cl	17053644	QPOLSIWWMDKZAY-UHFFFAOYSA-N	316.232	3.601	0	50	DHAA	
CCOc1ccccc1CN1CCC[C@@H](c2[nH]ncc2CC)C1	19744989	LWASBAYXMLHKKB-QGZVFWFLSA-N	313.445	3.750	0	50	DHAA	
Clc1ccc([C@@H]2CCCN(CCCn3cccn3)C2)cc1	32576283	OTTBLMJKDCYQKY-MRXNPFEDSA-N	303.837	3.806	0	50	DHAA	
Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)[nH]n1	55370020	BMJIAVJNQOTUAK-GOSISDBHSA-N	322.412	3.595	0	50	DHAA	
Cc1cnccc1-n1nc(C2CC2)nc1-c1ncoc1C(C)C	65394490	ZOUZYADIXUQTFZ-UHFFFAOYSA-N	309.373	3.627	0	50	DHAA	
Cc1ccc(Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)nn1	72139319	MPQGHKBDOZFNBC-UHFFFAOYSA-N	322.343	3.920	0	50	DHAA	
Cc1noc(C)c1Cn1cc(-c2ccccc2-c2ccco2)nn1	91625087	MWRLWWHJLUJLRM-UHFFFAOYSA-N	320.352	3.858	0	50	DHAA	
CCOC(=O)c1cnc(Cl)cc1NCc1ccc(OC)cc1	147123851	HLDJVFVGCSIZJT-UHFFFAOYSA-N	320.776	3.532	0	50	DHAA	
Cn1cccc1[C@@H]1CCCCCN1C(=O)c1cc2occc2[nH]1	151306631	PTEDEPXAGHHZPI-INIZCTEOSA-N	311.385	3.857	0	50	DHAA	
C[C@H](NCc1ccccc1CN1CCCC1=O)C1CCCCC1	177208272	PLOYMELJMNBMQO-INIZCTEOSA-N	314.473	3.867	0	50	DHAA	
CCOc1ccccc1CN(C(=O)c1cc(C)nc(C)c1)C1CC1	216489842	FAFBDCHOBUTQHE-UHFFFAOYSA-N	324.424	3.902	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)[C@@H]1CC1(Cl)Cl	221787820	LQUSKXJRXMOBKS-RFHZTLPTSA-N	312.240	3.973	0	50	DHAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2[nH]c3ccc(F)cc3c2C1	248535113	XLYCJGHXYITMCG-SGMGOOAPSA-N	312.388	3.628	0	50	DHAA	
Oc1cc(Br)c(OC(F)F)c(Br)c1	263622992	CSDIUXWVIUQIKU-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
CCC[C@]1(CO)CCN(Cc2csc(-c3ccsc3)n2)C1	288727735	GJKMUSILBBYLSV-INIZCTEOSA-N	322.499	3.856	0	50	DHAA	
Cc1nc2c(s1)[C@@H](N(C)C(=O)c1ncccc1Cl)CCC2	340191913	UWYSMCALRRKYAV-LBPRGKRZSA-N	321.833	3.650	0	50	DHAA	
CC[C@H](NC(=O)N(C)Cc1ccsc1)c1cc(C)ccn1	584885685	KMEIFOSEKIWOBZ-AWEZNQCLSA-N	303.431	3.744	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(N[C@H](C)c3nc(C)no3)c2C)c1	681956729	YRVJQVVBBBVMLP-GFCCVEGCSA-N	311.389	3.662	0	50	DHAA	
CCCn1c(C)nc2cc(NC(=O)CCc3cccnc3)ccc21	823024191	DGVBWPZDCKAZQJ-UHFFFAOYSA-N	322.412	3.721	0	50	DHAA	
O=C(NCc1ccc(-c2ccncc2)cc1)N1CC(CC2CC2)C1	952852423	RTFATGFPYRPZPD-UHFFFAOYSA-N	321.424	3.690	0	50	DHAA	
CC[C@H]1C=CCN1C(=O)c1cc(C)sc1NC(=O)C(C)(C)C	952976377	NOUUYCVRSBICRH-LBPRGKRZSA-N	320.458	3.832	0	50	DHAA	
Cc1nc2ccc(O)cc2cc1-c1nc(CCC(F)(F)F)no1	1615613759	JVEHXKLYPFQTKX-UHFFFAOYSA-N	323.274	3.794	0	50	DHAA	
C[C@H](NCc1nsc(N(C)C)n1)c1csc2ccccc12	2325734269	QJWKTLVMTABNPF-JTQLQIEISA-N	318.471	3.670	0	50	DHAA	
Clc1cccc([C@H]2C[C@H](N=c3cccc(-n4ccnc4)[nH]3)C2)c1	2325747549	HFCOWLPERJSHAI-KOMQPUFPSA-N	324.815	3.701	0	50	DHAA	
Cc1onc(-c2ccccc2)c1OCc1cc(Cl)n(C)n1	2325819575	JYJOYEGPZHVJRU-UHFFFAOYSA-N	303.749	3.616	0	50	DHAA	
CSc1cccnc1C(=O)OCCc1cccc2ncccc12	2325854841	XMAHJHLPNDTPIQ-UHFFFAOYSA-N	324.405	3.751	0	50	DHAA	
Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1	7724	QQGWEXFLMJGCAL-UHFFFAOYSA-N	300.408	3.855	0	50	DHAA	investigational
COc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1	119705	CCGSBWAENHMDIG-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
C[C@@H](c1ccccc1)[C@H](CC(=O)O)C(=O)Nc1ccc(F)cc1	217550	LUZOPIUNJBJASD-LRDDRELGSA-N	315.344	3.659	0	50	DHAA	
C[C@H](Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2	308900	REWKVXNHCMSHJT-NSHDSACASA-N	301.367	3.535	0	50	DHAA	
Cc1cc(C)cc(NC(=S)NC(=O)c2ccccc2F)c1	342139	GLCYYAQGNCVEEX-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
COc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1	531918	VXCZXASSPYPAFW-UHFFFAOYSA-N	314.395	3.590	0	50	DHAA	
Cc1ccc(S(=O)(=O)[C@H](C)C(=O)c2ccc(Cl)cc2)cc1	614880	KBXWELOPOPKRNU-GFCCVEGCSA-N	322.813	3.694	0	50	DHAA	
Cc1cccc(NC(=O)C(=S)N[C@H](C)c2ccccc2)c1C	4825608	BIKLCMUWJBMUEE-CQSZACIVSA-N	312.438	3.920	0	50	DHAA	
O=C(NCc1cccnc1)c1cccc(Oc2ccccc2)c1	6698300	FVDOABMLNAFUII-UHFFFAOYSA-N	304.349	3.804	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)N3CCCN(C)CC3)sc2c1	6789084	DAQOJTDJIYMMDV-UHFFFAOYSA-N	322.861	3.641	0	50	DHAA	
C[C@H]1CCCN([C@H]2CCC(=O)N(CC3CCCCC3)CC2)C1	12165117	ZSKMVIFDUUCSKA-WMZOPIPTSA-N	306.494	3.680	0	50	DHAA	
COC[C@@H]1CCCCN1Cc1nc(-c2ccccc2C)oc1C	12585161	PGZYXUITEBJPNU-INIZCTEOSA-N	314.429	3.959	0	50	DHAA	
CCCNc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O	13497407	OARJILMQYFSPSI-UHFFFAOYSA-N	301.415	3.935	0	50	DHAA	
CCc1ccccc1NC(=S)Nc1ccc2c(c1)OCCO2	13790732	PHPGGBWMQIKHFA-UHFFFAOYSA-N	314.410	3.829	0	50	DHAA	
O=C(N[C@@H](c1ccccc1)c1cccnc1)c1ccc(F)cc1	15839632	TVIBZJOFHZACRE-SFHVURJKSA-N	306.340	3.740	0	50	DHAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1F	20493985	YQIRFWSQJHGTOF-UHFFFAOYSA-N	322.723	3.530	0	50	DHAA	
CC1(C)Cc2nc(C(C)(C)C)ncc2[C@H](NCc2ccncc2)C1	55359193	JZMXIWOKDFQXPJ-MRXNPFEDSA-N	324.472	3.972	0	50	DHAA	
Cc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1	55543157	XZZXSRGKCHGVAR-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
O=C(Nc1ccccc1F)c1ccc(Oc2ncccn2)cc1	72437249	JRCCIRGNCGTOPE-UHFFFAOYSA-N	309.300	3.660	0	50	DHAA	
C[C@@H](c1cccc(-c2ccc(Cl)c(C(N)=O)c2)c1)N(C)C	96139568	HMDPDUHEZJGINK-NSHDSACASA-N	302.805	3.729	0	50	DHAA	
CCc1oc2c(NC(=O)N3CC[C@H](N)C3)cc(Cl)cc2c1C	97729591	ZEEMSARMBGSVKZ-NSHDSACASA-N	321.808	3.522	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@@H]2CCC(=O)O)ccc1Cl	138102834	NLNZLJHMYCPOOL-CYBMUJFWSA-N	309.793	3.508	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1	156562306	FGDSEMCPTLCSKP-VLXJIEOASA-N	311.429	3.740	0	50	DHAA	
C[C@@H]1OCCC[C@H]1C(=O)Nc1cnccc1-c1cccc(F)c1	189180754	DCIPGPODAJKYEO-SWLSCSKDSA-N	314.360	3.641	0	50	DHAA	
Cc1cc([C@@H](C)NC(=O)N(C)C2CCC(CO)CC2)c(C)s1	305226181	VXXXQQOLSOEHNX-LRVUVFPRSA-N	324.490	3.618	0	50	DHAA	
CCS[C@@H]1CCCCN(C(=O)C[C@@H]2CCO[C@H](CC)C2)C1	361035816	PIDFKNVEPNTKEL-BZUAXINKSA-N	313.507	3.716	0	50	DHAA	
Cc1cccc(-c2nnc([C@H](C)N(C)Cc3cc(C)on3)o2)c1	363094713	HSBWJDQVMFTDCS-ZDUSSCGKSA-N	312.373	3.534	0	50	DHAA	
Cc1[nH]nc2ncc(NCc3cccc(OC4CC4)c3F)cc12	656771369	PGQAOXULUGTBQC-UHFFFAOYSA-N	312.348	3.559	0	50	DHAA	
COc1ccc(Cc2nc(C3CCC3)n(-c3cccnc3)n2)cc1	670439278	MGZUTOLOTPLPFT-UHFFFAOYSA-N	320.396	3.529	0	50	DHAA	
O=C(N[C@@H]1CCCOCC1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1	684798743	NFMVWXGFDIOBGW-CEXWTWQISA-N	324.424	3.564	0	50	DHAA	
CCCCN(Cc1cccnc1)C(=O)c1ccc2c(c1)CCCO2	952967416	JQLQYVFQARPQCJ-UHFFFAOYSA-N	324.424	3.849	0	50	DHAA	
Cc1ccc(C)c2c(C)c(C(=O)NC3([C@H]4CCOC4)CC3)oc12	1875302399	ONZKYIUDZRHEDT-AWEZNQCLSA-N	313.397	3.657	0	50	DHAA	
CC(C)[C@H]1N(C(=O)Nc2c(Cl)ccc3c2OCO3)CC1(C)C	2325794854	UGYMKDPDNDZFJV-CQSZACIVSA-N	324.808	3.967	0	50	DHAA	
Cc1cncc([C@@H]2CCN(c3nncc4cc(Cl)ccc34)C2)c1	2325802747	ZDRUJAIBUDWXIA-CYBMUJFWSA-N	324.815	3.981	0	50	DHAA	
O=C(c1ccnc(-c2cc(-c3ccccc3)no2)c1)N1CCCC1	2356170122	VZDRWOXYBHVSOS-UHFFFAOYSA-N	319.364	3.640	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)C(Cl)(Cl)Cl)c1	314280	MHKUYTGAGLNQJY-UHFFFAOYSA-N	323.607	3.590	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)COc1cc(C)ccc1C	317084	ULPWRVOEDQLQPQ-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1C	361266	OGNOMBWHAGDVNN-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
Cc1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1C	2871462	RYKLEHBCMLCGOC-UHFFFAOYSA-N	303.427	3.578	0	50	DHAA	
CCOc1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1	2984918	DQDPTTVQIFLBIV-UHFFFAOYSA-N	316.353	3.631	0	50	DHAA	
CCCc1c(C)nc2c(OC)cccc2c1SCC(=O)O	4674706	MBNGFBPVBDVKLQ-UHFFFAOYSA-N	305.399	3.681	0	50	DHAA	
Cc1nc2ccccc2c(=O)n1Cc1c(F)cccc1Cl	4721130	KSOLVRPJFKYVHX-UHFFFAOYSA-N	302.736	3.546	0	50	DHAA	
Cc1ccccc1COc1ccc(/C=C2\SC(=N)NC2=O)cc1	5106938	JNENXIZUKBIWDY-YBEGLDIGSA-N	324.405	3.713	0	50	DHAA	
O=C(Nc1ccc(OCCc2ccccc2)cc1)c1cccnc1	12137779	PLKZUMCLBWRJGQ-UHFFFAOYSA-N	318.376	3.955	0	50	DHAA	
O=C(Nc1ccc2[nH]ncc2c1)c1cc(F)c(F)cc1Cl	13324124	MVMMDWCLAYEDLG-UHFFFAOYSA-N	307.687	3.747	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc(Br)c1)c1cccnc1	13331925	MYLARARHUFWMRI-SNVBAGLBSA-N	320.190	3.727	0	50	DHAA	
Cc1ccccc1CN1CCN(CCCc2ccccc2)CC1	22031808	UAJKRQLSCRFEJM-UHFFFAOYSA-N	308.469	3.745	0	50	DHAA	
CSCCCN1CCc2[nH]cnc2[C@@H]1c1ccc(C)c(C)c1	67726234	AVUUVCPPKURVKF-SFHVURJKSA-N	315.486	3.727	0	50	DHAA	
CCc1ocnc1C(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3	71638984	ZOQZGUPSOGWFCD-UHFFFAOYSA-N	323.396	3.527	0	50	DHAA	
Cc1ccc(Oc2cccc(C(=O)Nc3ccc(F)cc3)c2)nn1	72437341	GJBUEITUVIBIHN-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N(CCN(C)C)C1CCCC1	95528411	PWQFZYIYLZJXHQ-UHFFFAOYSA-N	323.868	3.987	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)Nc1cc(F)ccc1Cl	96135710	UMTLEXSKDXJFGG-GFCCVEGCSA-N	314.788	3.902	0	50	DHAA	
CC(C)=CCC/C(C)=C/CNC(=O)Nc1cccc(C(N)=O)c1	97729978	HISQOOMGFBTFDM-GXDHUFHOSA-N	315.417	3.600	0	50	DHAA	
C[C@@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)c1ccc(O)cc1	97797553	IWLYZUFCQUFGKR-CYBMUJFWSA-N	318.461	3.516	0	50	DHAA	
COc1c(Br)cc(Cl)c2cnc(Cl)nc12	116725248	OMDFBFBORXNGFZ-UHFFFAOYSA-N	307.962	3.708	0	50	DHAA	
CCN(C(=O)[C@@H]1CC=CCC1)c1ccc(Br)cn1	119725487	JGHUXCDLJRCIAP-LLVKDONJSA-N	309.207	3.553	0	50	DHAA	
Cc1nnc([C@@H](C)Nc2cnn(-c3cccc(Cl)c3)c2C)o1	126777832	KXHOHOCOJJXKQE-SECBINFHSA-N	317.780	3.699	0	50	DHAA	
COCc1nc(C)cc(N2CCC[C@]2(C)Cc2ccccc2)n1	170596919	KSWSPGDNOMTVCO-LJQANCHMSA-N	311.429	3.533	0	50	DHAA	
COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2O)cc1	215851057	KZVXRDPWWYVVTH-UHFFFAOYSA-N	300.745	3.907	0	50	DHAA	in-vitro
CCCC[C@@H](C)C(=O)Nc1ccc(F)cc1-c1nnc(C)o1	241132914	JNCLFLQHXAYPQM-SNVBAGLBSA-N	305.353	3.949	0	50	DHAA	
CCc1ccccc1NC(=O)NC[C@@H](c1ccnn1C)C(C)C	252492399	MLABIAWQSDBLGM-OAHLLOKOSA-N	314.433	3.544	0	50	DHAA	
CN(C(=O)Nc1cccc2ncccc12)C1CCSCC1	299801180	VMPSKKROXNGFNF-UHFFFAOYSA-N	301.415	3.594	0	50	DHAA	
O=C(N[C@H]1CC12CCCCC2)c1c[nH]nc1-c1ccccc1F	356533813	ULGSNFXYKQRRPM-HNNXBMFYSA-N	313.376	3.668	0	50	DHAA	
COc1ccc2nc(O)c(CN[C@@H](C)C3=CCCCC3)cc2c1	952990368	XXHDFCZKOIVQPE-ZDUSSCGKSA-N	312.413	3.928	0	50	DHAA	
CC(C)[C@H](NC[C@@H](O)c1ccc(F)cc1)c1ccccc1F	1252864075	VIERIQYJAVVGGU-MSOLQXFVSA-N	305.368	3.985	0	50	DHAA	
COc1cccc([C@H](C)N(C)CC(C)(C)CN2CCCC2)c1	1506409001	UWRCURFYIWGODU-INIZCTEOSA-N	304.478	3.810	0	50	DHAA	
COCC1(CNCc2ccc(OC3CCCC3)cc2)CCC1	1506417916	MJXMSZRVLQPQGK-UHFFFAOYSA-N	303.446	3.914	0	50	DHAA	
FC(F)(F)c1cccc(CCNC2CSCCSC2)c1	1506418122	NTWOACIBYARBLD-UHFFFAOYSA-N	321.433	3.686	0	50	DHAA	
COc1ccc(/C=C/CN2CCC3(C=C(C)CCO3)CC2)cc1	1704305549	XPBCIHPHPVPTBJ-ONEGZZNKSA-N	313.441	3.910	0	50	DHAA	
CCN1CCC[C@@H]1Cn1ccnc1-c1ccc2cccc(F)c2n1	1857704882	JMFIUWGIRSZKDW-OAHLLOKOSA-N	324.403	3.722	0	50	DHAA	
O=C1C[C@@H](c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CN1	1857720939	RDSDAMXQPUFNPM-CQSZACIVSA-N	305.299	3.976	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccc(C)nc2C)C[C@H](C(C)C)O1	1857724138	NJCJAQRZBWPVIX-SJLPKXTDSA-N	318.461	3.754	0	50	DHAA	
CC(C)c1cnc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c1	1875310386	OGOVOUPRMQPLBU-OAHLLOKOSA-N	310.397	3.540	0	50	DHAA	
C[C@H](Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccn(C)n1	1875329007	XNWFHVZIBPYDHO-AWEZNQCLSA-N	317.396	3.908	0	50	DHAA	
C=CC(=O)N(Cc1cc2ccccc2s1)[C@@H]1CCO[C@H](C)C1	1875381791	HWJQFMKVWZIXIN-UKRRQHHQSA-N	315.438	3.983	0	50	DHAA	
CC(C)Oc1cncc(-c2cncc([C@@H](O)C(F)(F)F)c2)c1	2325773121	UMSORWWJYYHPLK-CQSZACIVSA-N	312.291	3.527	0	50	DHAA	
Cc1ccccc1C[C@H](CO)N[C@H](C)c1cccc2cccnc12	2325773813	HPHQJHRSAQNULG-VQIMIIECSA-N	320.436	3.797	0	50	DHAA	
CN(C(=O)Cc1ccccc1)[C@H](CN1CCCC1)c1ccccc1	5739	OVZWUDZIAAHNFG-HXUWFJFHSA-N	322.452	3.525	0	50	DHAA	in-vitro
COc1ccc(C(=O)Nc2cccc3cccnc23)cc1OC	283028	NSZXIDCHROKCHX-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	
Nn1cnc2scc(-c3ccc(-c4ccccc4)cc3)c2c1=O	390118	JMGQMYDFAYVXLK-UHFFFAOYSA-N	319.389	3.506	0	50	DHAA	
Cc1cc(OCCCC(=O)O)c(Br)c(C)c1Cl	1787387	DZNYGEYQUJHTQS-UHFFFAOYSA-N	321.598	3.963	0	50	DHAA	
COCCCNC(=O)c1cc(-c2ccccc2)nc2ccccc12	2312232	SWXBYMZPXUIWRR-UHFFFAOYSA-N	320.392	3.668	0	50	DHAA	
O=C(c1cc2ncccn2n1)N(c1ccccc1)c1ccccc1	2788061	CLCYNGHWPZCANL-UHFFFAOYSA-N	314.348	3.708	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccccc2C(C)C)s1	2858135	SQNTZAXLKDIRTF-UHFFFAOYSA-N	307.444	3.701	0	50	DHAA	
COc1cc(C)ccc1OCCCOc1ccccc1C(=O)O	2994837	SRGJNBLMDPPSFY-UHFFFAOYSA-N	316.353	3.550	0	50	DHAA	
O=C(Nc1cccc2ccccc12)c1cccc(-n2cnnc2)c1	6703407	GOZNYBGSJWHIQC-UHFFFAOYSA-N	314.348	3.673	0	50	DHAA	
Cn1ccnc1CN1CCC[C@@H](CCc2ccc(F)c(F)c2)C1	11819846	VBQWBHDNHUIFGF-HNNXBMFYSA-N	319.399	3.543	0	50	DHAA	
Cc1ccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1	15503042	BHIMZNCCCKSZDX-APWZRJJASA-N	322.408	3.741	0	50	DHAA	
O=C(Nc1cccc2c1CCC2)c1ccc([C@@H]2CCCN2)s1	23214110	PAZQREGESLKLPI-HNNXBMFYSA-N	312.438	3.914	0	50	DHAA	
C[C@H](Cc1ccncc1)NC(=O)CC12CC3CC(CC(C3)C1)C2	55385777	SCTJPMYIXIUAJV-RRCMXIFQSA-N	312.457	3.735	0	50	DHAA	
Cc1ccc(OC[C@@H]2CCCN(CC3CCOCC3)C2)cc1	63834289	AZSMSLINVZCKRH-GOSISDBHSA-N	303.446	3.512	0	50	DHAA	
C[C@H](Cc1cccc(F)c1)NCc1nnc(-c2ccccc2)o1	65373102	IKFVDRFLLDJNMB-CYBMUJFWSA-N	311.360	3.597	0	50	DHAA	
CCN(Cc1ccc(C)o1)Cc1cc2cc(C)ccc2[nH]c1=O	67966037	ZMHNYDJWLZBGJX-UHFFFAOYSA-N	310.397	3.760	0	50	DHAA	
Cc1nc(N2CCC[C@@H](c3ccccc3C)C2)c2c(C)noc2n1	77408203	NJNVDWNRGKWTPJ-OAHLLOKOSA-N	322.412	3.927	0	50	DHAA	
c1ccc2c(c1)C[C@@H](Cc1ccc(N3CCCCCC3)nn1)CO2	92066385	CNZBRWYRNJXXOP-INIZCTEOSA-N	323.440	3.651	0	50	DHAA	
CCCN1CCC(Cc2noc(-c3cc(C(C)C)no3)n2)CC1	95364580	FURCMBLFLCDPHA-UHFFFAOYSA-N	318.421	3.513	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(-c3cnco3)cc2)c1OC	133101188	KKAPCKNEMGRULQ-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
C[S@](=O)Cc1cc(NCc2ccc(O)cc2)ccc1Cl	170604384	RBINZEAHVNWKCL-FQEVSTJZSA-N	309.818	3.536	0	50	DHAA	
O=C(CC1CCCC1)N1CCO[C@H](c2cccc(Cl)c2)C1	186243626	XWJIBKFNRUXIQC-INIZCTEOSA-N	307.821	3.820	0	50	DHAA	
CC(=O)c1csc(-c2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)c1	190400311	AUARCHSZIAUGBD-AAEUAGOBSA-N	320.414	3.919	0	50	DHAA	
C[C@H](c1cccnc1)N(C)C(=O)Cc1ccc(F)c(Cl)c1F	220722616	KYOYYFXDDNXGPI-SNVBAGLBSA-N	324.758	3.775	0	50	DHAA	
Cc1ncsc1CCN(C)C(=O)c1ccc2c(c1)CCCC2	220740719	MSAZCJJTUMDYQN-UHFFFAOYSA-N	314.454	3.645	0	50	DHAA	
Cc1cc(C(C)(C)C)cc(C)c1CN1CCC[C@@H](C(=O)O)C1	237591905	LDFCHQLMFLTJJZ-OAHLLOKOSA-N	303.446	3.898	0	50	DHAA	
CC(C)[C@H]1OCC[C@H]1c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	252509734	YUMGVBOBJHJBND-RQJABVFESA-N	308.422	3.517	0	50	DHAA	
O=C(c1ccc(F)c(C(F)(F)F)c1)N(CC(F)F)C1CC1	264444963	RCGRIGGXLWDHEJ-UHFFFAOYSA-N	311.225	3.714	0	50	DHAA	
Cc1cc(O)ccc1NC(=O)Nc1cccc(N2CCCC2)c1	276098518	XOTVPLQBLUZVDK-UHFFFAOYSA-N	311.385	3.945	0	50	DHAA	
Cc1ccc([C@]2(C(=O)NCCSC(C)C)CC2(C)C)cc1	299760872	XYBURFYCHQOQNX-SFHVURJKSA-N	305.487	3.921	0	50	DHAA	
C[C@H](Nc1ccc(F)c(Cl)c1)c1cccc(-n2cnnn2)c1	314054996	HVFQQJUHVZCCBN-JTQLQIEISA-N	317.755	3.628	0	50	DHAA	
CC(C)(C)c1n[nH]cc1CNC[C@H]1CCO[C@@H]1c1ccccc1	328623752	JLMQKZKPGIFEEP-NVXWUHKLSA-N	313.445	3.575	0	50	DHAA	
O=C(CCC(=O)N1CC=C(c2ccccc2)C1)c1cccs1	374854527	GBPUMLYYLMEOET-UHFFFAOYSA-N	311.406	3.637	0	50	DHAA	
CCc1ccc(C(C)(C)C(=O)N2CC[C@]3(CCCOC3)C2)cc1	375317274	GKTNIDFYWGTTKE-HXUWFJFHSA-N	315.457	3.556	0	50	DHAA	
Cc1c[nH]cc1C(=O)N1CC(c2cccc(C(F)(F)F)c2)C1	408521501	WULCOIPIYYBAIT-UHFFFAOYSA-N	308.303	3.582	0	50	DHAA	
Cc1ccc(C)c([C@@H]2CCCN2C(=O)Cc2ncc(C)s2)c1	622440952	RBKGCOSDNKZJHF-INIZCTEOSA-N	314.454	3.975	0	50	DHAA	
C[C@H](c1ccc(Cl)cc1)[C@@H](C)N(C)Cc1nc(C(=O)O)co1	652429509	VNHOZSWKBNZUEA-WDEREUQCSA-N	322.792	3.650	0	50	DHAA	
CC[C@@H]1CN(Cc2ncccc2C(=O)O)CC[C@@H]1c1ccccc1	652439715	XBFKMXUCURZXNO-WBVHZDCISA-N	324.424	3.796	0	50	DHAA	
COc1ccccc1-c1noc([C@H]2Cc3cccc(C)c3O2)n1	904269865	DLBLNGBQCADGCS-OAHLLOKOSA-N	308.337	3.730	0	50	DHAA	
C[C@H](NCc1ccc(Cl)o1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	952965668	FVCQTKZBZINDFY-UWFQEWOQSA-N	309.837	3.742	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)C(=O)c1csc2ccccc12	1506402539	JESFDPANKVMQRF-ZDUSSCGKSA-N	303.427	3.933	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cccc(F)c2F)C[C@H](C2CC2)O1	1529099970	JYKKPDLZVCUDOT-CZUORRHYSA-N	323.383	3.775	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2c(C)cccc2F)C[C@@H](C2CC2)O1	1616182289	AUOCNXZUYPZSLF-RDJZCZTQSA-N	319.420	3.944	0	50	DHAA	
CCOc1cc(C)c(S(=O)(=O)Oc2ccc(F)cc2)cc1C	1776003862	DDKWXSNSEAEWLS-UHFFFAOYSA-N	324.373	3.609	0	50	DHAA	
COc1cc(C)c(-c2nccn2[C@@H]2CCC[C@H](CO)C2)cc1C	1875243771	WMYBSUQZYRKBQR-JKSUJKDBSA-N	314.429	3.899	0	50	DHAA	
O=C(CC12CCC(CC1)CC2)NC12CCC(C(=O)O)(CC1)CC2	1875304454	KVWVGUMTMMDOMQ-UHFFFAOYSA-N	319.445	3.641	0	50	DHAA	
O=C(OCc1c(Cl)cncc1Cl)[C@H]1C[C@H]2[C@@H](C1)C2(F)F	2325780662	GDMWBJCFMWGTLW-VJKWBMGZSA-N	322.138	3.723	0	50	DHAA	
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1	1971	MWQCHHACWWAQLJ-UHFFFAOYSA-N	324.811	3.934	0	50	DHAA	world
COc1ccccc1COc1ccc2c3c(c(=O)oc2c1)CCC3	307797	CVQQOKYVXQYIJG-UHFFFAOYSA-N	322.360	3.869	0	50	DHAA	
O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ccccn1	315937	ODIQNYPEBUGOIO-UHFFFAOYSA-N	302.333	3.569	0	50	DHAA	
CCOc1ccc(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1	393575	ABMQTMNKACFCFY-KBXCAEBGSA-N	319.401	3.551	0	50	DHAA	
O=C(Nc1ccc(F)cc1)OC[C@@H]1COc2ccccc2C1	399410	UHXZRODGCWXPKM-LBPRGKRZSA-N	301.317	3.626	0	50	DHAA	
O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2)s1	1299291	UBOGOGNSOJWIAN-UHFFFAOYSA-N	314.345	3.988	0	50	DHAA	
O=C(CC1CCC1)Nc1ccccc1C(=O)NCc1ccccc1	2996870	QOCQCPWGEGYTTN-UHFFFAOYSA-N	322.408	3.745	0	50	DHAA	
COCCCNc1nnc(Cc2ccccc2)c2ccccc12	3041300	DRSAPWBKSVMDKU-UHFFFAOYSA-N	307.397	3.669	0	50	DHAA	
COC(=O)c1ccccc1N(C(=O)C(F)(F)F)c1ccccc1	3080839	UPVOMSPHGBFFBQ-UHFFFAOYSA-N	323.270	3.700	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)ccc2OC)c(OC)c1	3192516	SDDUIRGBZWGDHI-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CCOc1cc(CNCc2cccnc2)cc(Cl)c1OCC	4413461	SIACGXWEOITSMY-UHFFFAOYSA-N	320.820	3.822	0	50	DHAA	
CCc1c(C(=O)N2CCN(c3ccccc3)CC2)csc1C	13331603	NGGVKLGUKVAJJY-UHFFFAOYSA-N	314.454	3.581	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2	36620776	FXIRVDYAIPVITD-MRXNPFEDSA-N	309.365	3.701	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)NC2CCCCCCC2)C1	59741408	PTPPXJSXBZPPOL-HNNXBMFYSA-N	322.493	3.500	0	50	DHAA	
CSc1ccc(-c2nc(Cn3nc(C)nc3C)c(C)o2)cc1	67850694	YXOMSWUPZZORMU-UHFFFAOYSA-N	314.414	3.629	0	50	DHAA	
CC(C)OCCn1ccnc1-c1cnc(C2CCCCC2)nc1	71419481	XXRBNJIBLULEDW-UHFFFAOYSA-N	314.433	3.813	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1cccc(Cl)c1	72117362	HQGVORSHVVCMDF-LBPRGKRZSA-N	303.793	3.766	0	50	DHAA	
Cc1nc(NCc2ccc3c(c2)CC(C)(C)O3)c2cccnc2n1	95378128	IBFCNPPAILYQLM-UHFFFAOYSA-N	320.396	3.659	0	50	DHAA	
C=Cc1ccc(NC(=O)N2CCCC[C@@H]2CN2CCCC2)cc1	96131424	ZMTPOSZMXVZJII-GOSISDBHSA-N	313.445	3.812	0	50	DHAA	
CCCN(C(=O)c1cnc(C)c(C)c1)C1Cc2ccccc2C1	97301286	MITXFCSLBBHZDN-UHFFFAOYSA-N	308.425	3.718	0	50	DHAA	
Cc1cc(C)n(-c2cccc(CN(C)Cc3c(C)noc3C)c2)n1	97636629	PRJQAOKEPPLFFV-UHFFFAOYSA-N	324.428	3.726	0	50	DHAA	
CC[C@H](NC(=O)N1CCCC(C)(C)CC1)c1c(C)noc1C	123627809	TYZFLERMXVJDEK-AWEZNQCLSA-N	307.438	3.964	0	50	DHAA	
C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccc(-n2cncn2)cc1	249699575	WVIRFXFANRWNAC-RDCAMWFPSA-N	322.456	3.743	0	50	DHAA	
O=C(CC1CC(c2ccccc2)C1)N1CC(O)=Nc2cnccc21	329311616	CSLGVFRRUWIXBI-UHFFFAOYSA-N	321.380	3.600	0	50	DHAA	
CC1(C)C[C@@H](NC(=O)c2cc(O)c3ccccc3c2)C(C)(C)O1	408291830	PVYQVYWSPGLZJJ-MRXNPFEDSA-N	313.397	3.621	0	50	DHAA	
CC(C)NC(=O)NCC[C@@]1(c2ccccc2)CCOC(C)(C)C1	426678119	PIDWRODOMVMVBD-LJQANCHMSA-N	318.461	3.611	0	50	DHAA	
CCCN(Cc1ccc(Cl)cc1)C(=O)NC(C)(C)COC	534586371	QNKORLGADDCPED-UHFFFAOYSA-N	312.841	3.687	0	50	DHAA	
O=C(c1cccc(F)c1O)N(Cc1ccco1)C1CCCC1	930482620	XZXHDHFWZIWTSQ-UHFFFAOYSA-N	303.333	3.709	0	50	DHAA	
CCc1nc2c(C(=O)N3[C@H]4CC[C@H]3c3ccccc34)ccnc2[nH]1	933335494	ZKBQJKGWCVEGQK-GJZGRUSLSA-N	318.380	3.552	0	50	DHAA	
CN1CCC(n2ncc3cc([C@@H]4[C@H]5CCCC[C@H]54)cnc32)CC1	952880422	UXCHUGPEVOFTGC-PIIMJCKOSA-N	310.445	3.602	0	50	DHAA	
O=C(NCCCc1ccco1)c1ccc([C@H]2CCCO2)s1	952983185	SAUGSAWGMLJGHS-CYBMUJFWSA-N	305.399	3.555	0	50	DHAA	
Fc1ccc(-c2nnc(-c3ccoc3)o2)c(Br)c1	1117233910	VEEYYHOPKXHSRR-UHFFFAOYSA-N	309.094	3.898	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)CCc1ccc(C)cc1)C2	1704298073	DBYREEJTXUBASS-UYAOXDASSA-N	315.457	3.735	0	50	DHAA	
Cc1ccc2c(C)cc(N3CCC[C@](C)(C(=O)O)C3)nc2c1C	1704315383	BMNVFFPTBCBTKG-IBGZPJMESA-N	312.413	3.851	0	50	DHAA	
Cc1nccc(CCC(=O)O[C@H]2C[C@@H](C)CC[C@@H]2C(C)C)n1	2325865909	UIUNCIJFUAKBHQ-XKQJLSEDSA-N	304.434	3.722	0	50	DHAA	
CCn1c(SCC(=O)NC2CCCCC2)nc2ccccc21	29004	NLASCBMVFZPQEJ-UHFFFAOYSA-N	317.458	3.597	0	50	DHAA	
CC(=O)Oc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1	49661	YNGKATDDUIQTBO-UHFFFAOYSA-N	323.270	3.883	0	50	DHAA	
CC(=O)Nc1ccc(C(C)(C)c2ccc(NC(C)=O)cc2)cc1	286228	VTLJFMRTHQYJOB-UHFFFAOYSA-N	310.397	3.929	0	50	DHAA	
c1ccc2c(c1)CCN(c1ncnc3sc4c(c13)CCC4)C2	390192	ZYMXQLJXPNFMEL-UHFFFAOYSA-N	307.422	3.743	0	50	DHAA	
COc1ccc(C(=O)OCc2ccc(Br)cc2)cc1	460723	KKCZXBNBXPXQPK-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCc2ccccc21	2757080	IFBONPGCXOARNV-UHFFFAOYSA-N	313.225	3.585	0	50	DHAA	
CCC(=O)O[C@]1(Cc2ccc(CC)cc2)C[C@@H](C)N(C)C[C@@H]1C	4474252	KOYICGYXDCTHSW-YRNRMSPPSA-N	317.473	3.844	0	50	DHAA	
c1coc(C2=NN3[C@H](c4ccncc4)Oc4ccccc4[C@H]3C2)c1	5572462	KPBADAPVRFGZPS-APWZRJJASA-N	317.348	3.917	0	50	DHAA	
Cc1ccc(C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1	7720209	ZFXNTVWQCFBMPD-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
COC(=O)c1ccc(Br)c(OCc2ccccc2)c1	12471487	TWPVBFXEQDHUPX-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
O=c1[nH]nc(CNc2ccc(Cl)cc2Cl)c2ccccc12	13597689	MPXGMPRIJUTPCP-UHFFFAOYSA-N	320.179	3.842	0	50	DHAA	
Cc1ccc(F)c(NC(=O)C(=O)c2c(C)[nH]c3ccccc23)c1	13858134	MGEWJYLUVYZJSF-UHFFFAOYSA-N	310.328	3.745	0	50	DHAA	
CCn1c(=N)n(CCOc2ccc(Cl)cc2)c2ccccc21	19953569	IGFLWHBQEMTFJQ-UHFFFAOYSA-N	315.804	3.675	0	50	DHAA	
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N)C[C@H]1CC	34041506	AZFYCLSCZLWMBW-PWSUYJOCSA-N	316.323	3.850	0	50	DHAA	in-vitro
Cc1ccc(NC(=O)c2cccc(Oc3ncccn3)c2)cc1	67448158	HDNYEFDQXKROPH-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
Cc1cccc(C)c1CN1CC[C@H](c2ccccc2C(=O)O)C1	72151023	GJWAZGJXXMVLAN-INIZCTEOSA-N	309.409	3.991	0	50	DHAA	
CC(C)c1cc(NCc2ccc3cc[nH]c3c2)n2nccc2n1	72171410	ZECBIOMLIDGMSO-UHFFFAOYSA-N	305.385	3.946	0	50	DHAA	
CC(=O)N1CCC(CNc2ccnc3ccc(Cl)cc23)CC1	114709462	JLEJZVROKLTVEN-UHFFFAOYSA-N	317.820	3.559	0	50	DHAA	
CC[C@@H](SC)C(=O)N(Cc1ccsc1)c1cccnc1	193512416	CIRINPWPJYMYRT-CQSZACIVSA-N	306.456	3.818	0	50	DHAA	
CSc1cccc(CN2CCN(C)[C@@H](c3ccccc3)C2)c1	215168412	GKUWGBVGRVGMMB-LJQANCHMSA-N	312.482	3.897	0	50	DHAA	
Cc1nc(C(=O)NC2(Cc3ccccc3C)CC2)c(C)s1	215803582	NZOLKFVNUXXCPB-UHFFFAOYSA-N	300.427	3.573	0	50	DHAA	
COc1ccccc1-c1ccc(-c2c(OC)cccc2OC)nn1	216130519	CRMDQBDQRWIZFJ-UHFFFAOYSA-N	322.364	3.836	0	50	DHAA	
Cn1c(C(=O)O[C@@H]2[C@@H]3CCCO[C@@H]3C2(C)C)cc2ccccc21	225397001	YRFVRSDQNMWAOS-XOKHGSTOSA-N	313.397	3.539	0	50	DHAA	
CC[C@@H](NC(=O)CCN1CCCCCCC1)c1cc(C)ccn1	243902066	BFPDYQKPUWPLNI-QGZVFWFLSA-N	317.477	3.614	0	50	DHAA	
CCc1occc1C(=O)N1CCC[C@@H]1CC(=O)c1cccs1	253432383	KARZHXNJEJFUAM-GFCCVEGCSA-N	317.410	3.781	0	50	DHAA	
C[C@H]1CC(C(=O)Nc2cc(Cl)cc(Cl)c2O)C[C@H](C)O1	408219935	RNIVMTJQSOYSMA-YUMQZZPRSA-N	318.200	3.841	0	50	DHAA	
CCc1nc2c(s1)[C@@H](N(C)Cc1ccncc1F)CCC2	449038955	XVQDMXWMGHQSMA-AWEZNQCLSA-N	305.422	3.749	0	50	DHAA	
Cc1noc(C)c1NC(=O)N1CCC[C@H]1c1ccc(F)cc1F	454636977	CJURTGOSBOETIN-AWEZNQCLSA-N	321.327	3.939	0	50	DHAA	
O=C(O)c1cc2cc(NC(=O)C3(C(F)F)CCC3)ccc2o1	630169908	HVEHSBKSTKLLDT-UHFFFAOYSA-N	309.268	3.505	0	50	DHAA	
COc1cccc2c1CC[C@H]2Nc1nc(-c2ccccc2)no1	675295442	NKTPFSLCTUAEOX-OAHLLOKOSA-N	307.353	3.845	0	50	DHAA	
CN(C)C(=O)Cc1ccc(Nc2ccc3ncsc3c2)cc1	1174367307	BOFLYIBNPGSVAE-UHFFFAOYSA-N	311.410	3.671	0	50	DHAA	
Cc1cc2nc(CN[C@@H]3CCN(c4ccccc4)C3)[nH]c2cc1C	1506411237	ZVFLAARMFYETQB-MRXNPFEDSA-N	320.440	3.548	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@H]3CCC3(C)C)[C@@H]2C)cc1F	1875298340	XTMIAXQBUXPXIX-BPLDGKMQSA-N	319.420	3.975	0	50	DHAA	
Cc1nc2ccccc2cc1CN1Cc2ccccc2[C@H](N)C1	2325800571	UGESJTVGJGWFMA-LJQANCHMSA-N	303.409	3.559	0	50	DHAA	
Cc1cccc(CC(=O)NCc2ccccc2-c2cccnc2)c1	2325823234	LCHYQHDRQLZBDL-UHFFFAOYSA-N	316.404	3.916	0	50	DHAA	
C[C@H](NC(=O)[C@]1(C(C)(C)C)CCNC1)c1cccc(C2CC2)c1	2325827811	QXMWLISJKZHQKY-XOBRGWDASA-N	314.473	3.767	0	50	DHAA	
CSc1ccc([C@@H](C)NC2=NC[C@H]3CC[C@@H](C)CN23)cc1	2325863471	KYGDRKUCHYFMJP-UMVBOHGHSA-N	303.475	3.529	0	50	DHAA	
Cc1cc(OC(=O)c2ccco2)cc(OC(=O)c2ccco2)c1	235416	IDGBJVDZGYEISQ-UHFFFAOYSA-N	312.277	3.619	0	50	DHAA	
COc1ccc(C(=O)Nc2nc3ccccc3s2)c(OC)c1	288301	OKYSLUGVEDMPMA-UHFFFAOYSA-N	314.366	3.566	0	50	DHAA	
Cc1cc2c(cc1C)-c1nc3ccccc3c(=O)n1C(C)(C)C2	334196	VELCEUVZVBCGAZ-UHFFFAOYSA-N	304.393	3.972	0	50	DHAA	
CCC[C@H](C)C(=O)Nc1ccc(I)cc1	442547	VXOABTTZDKXTLH-VIFPVBQESA-N	317.170	3.666	0	50	DHAA	
COc1ccccc1/C=C/C(=O)Nc1nc2ccccc2s1	1243000	ATCHYLKLKIVCBF-ZHACJKMWSA-N	310.378	3.957	0	50	DHAA	
CC[C@@H](C)NCCOc1c(C)cc(C)cc1Br	2821920	OEGPLRGIOAKCIY-GFCCVEGCSA-N	300.240	3.833	0	50	DHAA	
COc1cccc(OC)c1OCCCOc1ccccc1C	2991419	PXIAFJCRPJDXBF-UHFFFAOYSA-N	302.370	3.860	0	50	DHAA	
CCCc1nc2ccccc2n1C[C@@H](O)COc1cccc(C)c1	3141012	CDQLFYQEHOTRNO-MRXNPFEDSA-N	324.424	3.737	0	50	DHAA	
O=C(O)c1ccc(OCc2ccc(Br)cc2)cc1	7603931	VSTNSBIMTYJAGR-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CNC(=O)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1	12137761	QOMFJMOFAOYYMC-UHFFFAOYSA-N	310.397	3.596	0	50	DHAA	
CC(C)CN1CC[C@H]2[C@H](CCCN2C2Cc3ccccc3C2)C1	14963600	RRFSQUKQUCDDPF-CTNGQTDRSA-N	312.501	3.596	0	50	DHAA	
O=C(Nc1ccc(C(=O)O)cc1)Nc1ccc(Cl)cc1F	20457530	QLWKKLCXLOZKLY-UHFFFAOYSA-N	308.696	3.821	0	50	DHAA	
CCOC(=O)C=C1CN(C(c2ccccc2)c2ccccc2)C1	40434479	MMUAPMICLHEYFY-UHFFFAOYSA-N	307.393	3.581	0	50	DHAA	in-vitro
Cc1ccc(SCCN(C)Cc2nc(C)ccc2O)cc1	55270564	HSNALMMLHSQWOX-UHFFFAOYSA-N	302.443	3.628	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)c1ccc2[nH]ccc2c1	82121925	BKSZUOLXOOCEOW-INIZCTEOSA-N	300.402	3.589	0	50	DHAA	
CCCc1nnc(NC[C@H](c2ccccc2)N2CCCCC2)o1	95385442	CGNVLZZZFDLRQP-MRXNPFEDSA-N	314.433	3.661	0	50	DHAA	
Cc1cc(-c2noc([C@@H](C)OC[C@@H]3CCCCO3)n2)ccc1F	109557961	BXHQYUXGRZOGNZ-OCCSQVGLSA-N	320.364	3.831	0	50	DHAA	
CCSCc1cccc(NC(=O)N[C@H]2CC[C@H](CO)CC2)c1	130863880	BCYWLRFAZTYHNG-OTVXOJSOSA-N	322.474	3.612	0	50	DHAA	
Fc1ccc(-c2noc([C@H]3CCO[C@@H]3c3cccnc3)n2)cc1	170615928	WJZDCTBOKUIRSJ-LSDHHAIUSA-N	311.316	3.516	0	50	DHAA	
C[C@H](c1cccc(CN2CCC3(CCOCC3)CC2)c1)N(C)C	216165329	ILXHAXAEMNYMHU-QGZVFWFLSA-N	316.489	3.702	0	50	DHAA	
c1ccc2c(c1)CC[C@@H]2Nc1ncncc1-c1nc(C2CC2)no1	263619418	YOZINJIWEXIGLO-HNNXBMFYSA-N	319.368	3.503	0	50	DHAA	
Cc1c(Cl)cccc1C(=O)N1CCCC2(CCOCC2)C1	278997394	GGIYZUCAFDTVRV-UHFFFAOYSA-N	307.821	3.681	0	50	DHAA	
CC(C)(CO)[C@@H](NCC[C@H](O)c1ccccc1)c1cccs1	298424869	GCHPGNXCGIPGSI-RDJZCZTQSA-N	319.470	3.521	0	50	DHAA	
FC(F)(F)c1cnc(N2CCO[C@@H](c3ccsc3)C2)s1	302783282	TZNCSMANRDJRPR-SECBINFHSA-N	320.361	3.801	0	50	DHAA	
CC[C@H](O[C@H]1CCC[C@H](C)C1)C(=O)Nc1ccnn1C(C)(C)C	331294650	RZGGZSCHOOTKDA-KKUMJFAQSA-N	321.465	3.951	0	50	DHAA	
Cc1ccc(-c2noc(Cn3ccnc3C(C)C)n2)cc1F	371588666	OUPWGKYNVLWLPX-UHFFFAOYSA-N	300.337	3.552	0	50	DHAA	
O=C(c1cc2c(F)cccc2[nH]1)N1CC=C(c2ccccc2)C1	378510197	CUGJYMGZKHXHMP-UHFFFAOYSA-N	306.340	3.846	0	50	DHAA	
CSc1ccc(C)c(C(=O)N[C@H](C)c2ncccc2F)c1	408515651	OJIAAWKSQUWPRL-LLVKDONJSA-N	304.390	3.742	0	50	DHAA	
C[C@@H]1CCC(C)(C)N1C(=O)Cc1csc(-c2ccccn2)n1	408520315	SIAVNPSQJMBNCG-GFCCVEGCSA-N	315.442	3.537	0	50	DHAA	
C[C@@H](c1ccc(-c2cc(CO)ncc2F)cc1)N1CCCCC1	426473523	KDHWDKPWKBWJEW-AWEZNQCLSA-N	314.404	3.927	0	50	DHAA	
Cc1c(C(=O)N2CC[C@H](Oc3ccccc3)C2)[nH]c2ccccc12	426674334	SFKAXWXXJLLCGR-INIZCTEOSA-N	320.392	3.770	0	50	DHAA	
C[C@H](NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)c1ccc[nH]1	760963085	ZDGVOFHOTIOUPU-JTQLQIEISA-N	314.776	3.549	0	50	DHAA	
CC1(C)CN(C(=O)c2cocn2)c2c(C(F)(F)F)cccc21	864232600	BLMKZKOJNMWUMZ-UHFFFAOYSA-N	310.275	3.631	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(Cc2cccc(-c3ccccn3)c2)C1	871621531	GBOJTTMYALBZGB-INIZCTEOSA-N	324.424	3.825	0	50	DHAA	
O=C(O)c1ccc2c(c1)[C@H](CNCc1cccc(F)c1)CCC2	901880223	RCLGNTIAOUMOKC-INIZCTEOSA-N	313.372	3.734	0	50	DHAA	
c1ccc(CC[C@H](N[C@H]2CCN(C3CC3)C2)c2cccnc2)cc1	902793985	PXGFYFKQGKQADV-FPOVZHCZSA-N	321.468	3.582	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@H](N)c3ccccc3)ccc21	952962537	GCNBYVZMSQPKSW-GOSISDBHSA-N	307.397	3.608	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)c1oc(C)nc1C	952969342	AYQMMNLUDKPANR-UHFFFAOYSA-N	308.765	3.986	0	50	DHAA	
CN(Cc1ccc2cc[nH]c2c1)C(=O)[C@H]1Cc2ccc(F)cc21	1132687351	TYCSCIGKFNBTQA-KRWDZBQOSA-N	308.356	3.605	0	50	DHAA	
CC1(NC(=O)N[C@@H]2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1	1326001619	MYMQWSMFBMTNMF-LLVKDONJSA-N	317.820	3.530	0	50	DHAA	
Cc1cc(C(C)(C)C)oc1C(=O)Nc1ccc(C(=O)O)cc1	269395	RAEJLNDMFABYAJ-UHFFFAOYSA-N	301.342	3.836	0	50	DHAA	
COc1cc(CNc2ccc(C(=O)O)cc2)cc(Cl)c1OC	360209	PXSXVTLMLPRDDM-UHFFFAOYSA-N	321.760	3.668	0	50	DHAA	
O=C(/C=C/c1c(Cl)cccc1Cl)NCc1cccnc1	376419	MMGNLFGYUXDUND-VOTSOKGWSA-N	307.180	3.718	0	50	DHAA	
Cc1ccc([C@@H]2N(c3ccccc3)C(=S)N3CCCN23)cc1	382189	USGXSIJFMLCDMC-KRWDZBQOSA-N	309.438	3.721	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1	4604665	SQKRPRZQADTQNO-UHFFFAOYSA-N	310.397	3.776	0	50	DHAA	
O=C(NCc1cccc(Br)c1)Nc1ccccc1	6741602	UPELHPHJNGBMFL-UHFFFAOYSA-N	305.175	3.771	0	50	DHAA	
COc1ccc(CC[C@H]2CCCN(C(=O)c3ccoc3)C2)cc1	12385304	LIXFMBVJBUQWSX-MRXNPFEDSA-N	313.397	3.773	0	50	DHAA	
Fc1ccc(Oc2ncccc2CNc2ncccn2)cc1F	12435649	YMYSBSWJROECRH-UHFFFAOYSA-N	314.295	3.554	0	50	DHAA	
CC[C@@H](C(=O)OC)n1ccc(-c2cccc(-c3ccncc3)c2)n1	19220469	GNFSNAIADCCELG-SFHVURJKSA-N	321.380	3.736	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ccc(F)cc1)NCc1ccno1	55036995	FATWUBIBDXDXHZ-SFHVURJKSA-N	324.355	3.652	0	50	DHAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)Nc1nc(C)ns1	55198794	NPROJTYVILWHMM-ZDUSSCGKSA-N	319.434	3.637	0	50	DHAA	
COc1cccc(CN2CCN(c3cc(C)ccc3C)CC2)c1	55292347	UXBFHZLEVRCYNF-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCCc1cc(=O)n2nc(C)c(-c3cccc(Cl)c3)c2[nH]1	65364612	DZOURNOFJFDYMZ-UHFFFAOYSA-N	301.777	3.604	0	50	DHAA	
Cc1ccc(SC2CCN(C(=O)c3ccc[nH]3)CC2)cc1	77320867	OMSLYDADHSBLLO-UHFFFAOYSA-N	300.427	3.720	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(c2nccc3ccccc23)C1	95505649	UCYKHMBLVKUDJP-MRXNPFEDSA-N	306.413	3.835	0	50	DHAA	
FC(F)Oc1ccc(-c2cccc(CN3CCOCC3)c2)cc1	96137811	OUQMPRYGLZMZOG-UHFFFAOYSA-N	319.351	3.787	0	50	DHAA	
CC[C@@H](C)c1ccc(NC(=O)NCCCc2ncc[nH]2)cc1	97446931	WKRCFGFTPZKTKY-CYBMUJFWSA-N	300.406	3.678	0	50	DHAA	
CN(Cc1nccn1C)CC(c1ccccc1)c1ccccc1	97696307	UZPFCCWVSZFBNT-UHFFFAOYSA-N	305.425	3.684	0	50	DHAA	
CCCN(C(=O)c1c(CC)noc1C)C1Cc2ccccc2C1	97797712	UQRWMIAGGODPCH-UHFFFAOYSA-N	312.413	3.565	0	50	DHAA	
Cc1occc1[S@@](=O)Cc1nc(-c2cccs2)oc1C	189655276	GGRAODARWTWQJS-FQEVSTJZSA-N	307.396	3.921	0	50	DHAA	
CCn1ccnc1CN(C)Cc1ccccc1OC1CCCC1	215913450	VPSCZLZODCHTMB-UHFFFAOYSA-N	313.445	3.856	0	50	DHAA	
CC(C)CCn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)nn1	252527460	CPPXMNLQIJHNIA-RDJZCZTQSA-N	318.465	3.509	0	50	DHAA	
c1csc(-c2cc(CN3CCOCc4ccccc43)no2)c1	253393743	KNSPDFGYJAXABS-UHFFFAOYSA-N	312.394	3.940	0	50	DHAA	
CSc1cccc(C)c1NC(=O)N1CCC[C@@H]1[C@@H]1CCCO1	253420936	NMBFTICISRRMRF-KGLIPLIRSA-N	320.458	3.892	0	50	DHAA	
Cc1nc([C@H]2CCCN2C(=O)NCc2cscc2C)cs1	253432787	OCDDQYONWQZIMD-CQSZACIVSA-N	321.471	3.868	0	50	DHAA	
Cc1cc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cc2cccnc12	263484821	HCBJAWUGXJQENW-SZMVWBNQSA-N	324.424	3.761	0	50	DHAA	
CCCc1nc(-c2noc(C[C@@H](C)c3c(C)noc3C)n2)co1	289109566	LMCMTPXITPMHNM-SECBINFHSA-N	316.361	3.628	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(C)n1C(F)F)c1cc(C)ccn1	299758119	CKUCFXPYUGJIHZ-LBPRGKRZSA-N	307.344	3.776	0	50	DHAA	
O=C(N[C@H](c1ccccc1F)C1CCCC1)c1cncc(O)c1	339914325	SAJVUIFYPMAZGQ-KRWDZBQOSA-N	314.360	3.588	0	50	DHAA	
Cc1n[nH]cc1C1CCN(C(=O)c2c(C)oc3ccccc23)CC1	375823622	JWFBIYUMDATIAH-UHFFFAOYSA-N	323.396	3.793	0	50	DHAA	
CC(C)C1(c2ccccc2)CN(C(=O)CCc2nccs2)C1	412794773	NWAJENCNHYZASQ-UHFFFAOYSA-N	314.454	3.512	0	50	DHAA	
Cc1ccc(CN(C(=O)C[C@H]2CCOC2)C2CCCC2)s1	426722335	CEVNTXKWBXJQON-CQSZACIVSA-N	307.459	3.754	0	50	DHAA	
Cc1ccc([C@H]2C[C@H](C)CCN2C(=O)c2cnn3ccccc23)o1	608254906	MSLKMQQONXDVPO-CXAGYDPISA-N	323.396	3.849	0	50	DHAA	
CSc1ccc(NC(=O)N(C)CCc2scnc2C)cc1	824936255	PNMDBVGAZHIBIG-UHFFFAOYSA-N	321.471	3.880	0	50	DHAA	
Cc1ccnc(NC(=O)COc2ccc(F)c(F)c2)c1C1CC1	829886145	IGZVJRFFXYSYAP-UHFFFAOYSA-N	318.323	3.563	0	50	DHAA	
O=C(Nc1c(-c2ccccc2)[nH]c2ccccc12)[C@H](O)C1CCC1	888120538	QBJDMNBTHLAEFF-LJQANCHMSA-N	320.392	3.934	0	50	DHAA	
Cc1ccnc([C@H](C)Nc2cc(C(=O)N3CCCCC3)ccn2)c1	1704354981	NOYNXHOSRIUVIO-HNNXBMFYSA-N	324.428	3.584	0	50	DHAA	
O=C1C[C@H](c2ccccc2Cl)Cc2nc(NC3CC3)ncc21	118840	DTVVHUYBDWXUTI-SNVBAGLBSA-N	313.788	3.617	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1	291420	SZDOORBJDNLPSL-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
CC(C)c1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1	350261	AFIVSUZXFAOMEB-UHFFFAOYSA-N	307.401	3.585	0	50	DHAA	
Cn1c(SCc2ccccc2Cl)nnc1-c1cccnc1	422562	JBQZUWRANPOBRO-UHFFFAOYSA-N	316.817	3.823	0	50	DHAA	
O=C(Cc1ccccc1Cl)Nc1nc2c(s1)CCCC2	1055782	UCXLTAAIMNFRMW-UHFFFAOYSA-N	306.818	3.857	0	50	DHAA	
CCOC(=O)C(CC)(C[C@@H](C)c1ccccc1)C(=O)OCC	2035523	SDJQKYKCBPBNGB-CQSZACIVSA-N	306.402	3.703	0	50	DHAA	
COc1ccc([C@@H](CC(=O)N2CCCC2)c2ccccc2)cc1	11874319	YAJOPWHIBUNHLV-IBGZPJMESA-N	309.409	3.840	0	50	DHAA	
COc1ccc(O[C@H](C)C(=O)Nc2ccccc2SC)cc1	12380935	GEHNYRBEWNJZDV-GFCCVEGCSA-N	317.410	3.823	0	50	DHAA	
C[C@H]1CN(C(=O)c2sc3ccccc3c2Cl)C[C@@H](C)O1	12559330	LJXMGMZOYDGWON-AOOOYVTPSA-N	309.818	3.804	0	50	DHAA	
Cc1cccnc1-c1cccc2c1O[C@@H](CNC(=O)C(C)(C)C)C2	14996242	KLCIBZAKJIVELJ-OAHLLOKOSA-N	324.424	3.523	0	50	DHAA	
Cc1cccc(CN2CCC(C(=O)NCc3ccccc3)CC2)c1	16396262	KEFYOASRGPLSRT-UHFFFAOYSA-N	322.452	3.523	0	50	DHAA	
Cc1cccnc1CNC(=O)c1cccc(-c2ccc(O)cc2)c1	97492552	MAROZEZZTPXGMQ-UHFFFAOYSA-N	318.376	3.693	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)c2ccc3cccc(F)c3n2)C1	97532224	NTMLGCWDIWSYIF-LBPRGKRZSA-N	318.417	3.589	0	50	DHAA	
CC(C)[C@H](c1ccccc1)N(C)CN1C(=O)C(=O)c2ccccc21	112694715	XEVYITMZYLEDFE-GOSISDBHSA-N	322.408	3.503	0	50	DHAA	
Cc1ccc([C@H]2COCCN2C(=O)Nc2cscc2C)o1	119888172	BAFNWODKDCMOKD-CYBMUJFWSA-N	306.387	3.563	0	50	DHAA	
CC(=O)c1c(C)cccc1NCc1nnc(C2CC2)n1C1CC1	125169201	WGYAGVVHPNCICK-UHFFFAOYSA-N	310.401	3.614	0	50	DHAA	
Cc1cc(C(=O)NCc2ncc(C(C)(C)C)o2)cc(C)c1F	126903740	KUICIOKKBCTQNG-UHFFFAOYSA-N	304.365	3.658	0	50	DHAA	
CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12	140509637	DBXQAPGFWYIOGN-POAQFYNOSA-N	310.393	3.957	0	50	DHAA	
CCN(C(=O)c1cc(Cl)cn1C)c1ccc2[nH]ccc2c1	170088657	KCWIKJBTVVSTSO-UHFFFAOYSA-N	301.777	3.827	0	50	DHAA	
O=S(=O)(Cc1ccc(Cl)c2cccnc12)c1ccccc1	193102672	LYXFJYQMSSFWEJ-UHFFFAOYSA-N	317.797	3.862	0	50	DHAA	
CC[C@H](NC(=O)C1(c2ccc(OC)cc2)CC1)c1cc(C)ccn1	223861986	QQOLNYHFVQSFHQ-KRWDZBQOSA-N	324.424	3.698	0	50	DHAA	
CCC[C@@H](NC(=O)[C@@H](OC)c1ccc(O)cc1)c1ccccc1	225621599	USEXPNPWKMKDSN-MSOLQXFVSA-N	313.397	3.737	0	50	DHAA	
CC(C)[C@H]1C[C@@H](CC(=O)N(CC(F)(F)F)C2CCC2)CCO1	241466114	NUYLZHGWFMMVKX-GXTWGEPZSA-N	321.383	3.771	0	50	DHAA	
Cc1ccc(Cl)c(N(Cc2ncc[nH]2)C(=O)c2ccco2)c1	253430280	FAYUYMDOTCSUOQ-UHFFFAOYSA-N	315.760	3.812	0	50	DHAA	
CN1CCCC[C@H]1CCSc1nnc(Cc2cccs2)o1	283783043	DMWATUWZQQUAOQ-LBPRGKRZSA-N	323.487	3.688	0	50	DHAA	
CC(C)n1cccc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@]1(C)O	285559143	PENMYLWTMWRYKA-FRQCXROJSA-N	318.461	3.615	0	50	DHAA	
CO[C@@H]1CCN(C(=O)Nc2ccc(C3CCC3)cn2)CC1(C)C	296794647	CHIVEIZDLXXOJO-OAHLLOKOSA-N	317.433	3.628	0	50	DHAA	
CCCCN(C)C(=O)c1cc(C[C@@H](C)c2ccccc2)no1	299767525	LNEVVGJQQWZJDD-CQSZACIVSA-N	300.402	3.893	0	50	DHAA	
CN(C(=O)[C@@H]1COc2ccc(Cl)cc2C1)C1CC(C)(C)C1	622696696	WLKAPUSQTPMJOY-LBPRGKRZSA-N	307.821	3.538	0	50	DHAA	
CC(C)[C@H](c1nc(-c2ccco2)no1)N1Cc2ccccc2C1=O	904756955	LYTCYLQNHCHZEF-OAHLLOKOSA-N	323.352	3.683	0	50	DHAA	
O=C(c1ccc(F)c2occc12)N1CCCC[C@H]1c1cn[nH]c1	932796011	UMAOXVZZGNNCTD-HNNXBMFYSA-N	313.332	3.662	0	50	DHAA	
CCC(CC)n1nccc1NC(=O)CCOc1ccccc1	1506407333	QUMAGQCOAJQOMT-UHFFFAOYSA-N	301.390	3.652	0	50	DHAA	
CCOc1ccc(O[C@@H](C)c2nnc3n2CC(C)(C)CC3)cc1	1616038985	QMYVRISTFVHYGD-ZDUSSCGKSA-N	315.417	3.789	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N3C[C@H]4C[C@H](O)C[C@H]4C3)c2)cc1	1775981342	KXBOXDDPJBMLHC-PMOLBWCYSA-N	321.420	3.505	0	50	DHAA	
Cc1nc(-c2nnc3n2CC[C@H](c2ccccc2)CC3)cs1	2100556728	QTUJANLRPURLEX-CQSZACIVSA-N	310.426	3.830	0	50	DHAA	
c1ccc2c(c1)OCCC[C@H]2NCCn1cc(-c2ccoc2)cn1	2325774048	YNTQQMDGOIVZDD-GOSISDBHSA-N	323.396	3.647	0	50	DHAA	
CC(C)c1cc(CN2CCC[C@@H]2c2ccc(C(=O)O)s2)no1	2325790418	KFZOQMGAUMTWOJ-GFCCVEGCSA-N	320.414	3.895	0	50	DHAA	
CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1	472590	VPFAPJKJKZKCRY-UHFFFAOYSA-N	316.788	3.731	0	50	DHAA	
Fc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1	481680	JMWNQQHWBLPXFG-UHFFFAOYSA-N	302.359	3.720	0	50	DHAA	
CCCOc1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1	2350155	YFRUGNRSUKJBTF-UHFFFAOYSA-N	306.365	3.790	0	50	DHAA	
CCCCOc1ccc(CN2CCC(C(=O)OCC)CC2)cc1	2489740	OSLRGFBTVYIASN-UHFFFAOYSA-N	319.445	3.641	0	50	DHAA	
Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1C	4649222	XEVQENNECUUZLS-UHFFFAOYSA-N	303.745	3.907	0	50	DHAA	
FC(F)(F)c1ccccc1CN1CCC(N2CCCC2)CC1	4745762	TVEYXIYXOKLJTQ-UHFFFAOYSA-N	312.379	3.766	0	50	DHAA	
O=C(Nc1c(Cl)ccc2nsnc12)c1cccc(F)c1	4817032	KWEPETOGXKOYEY-UHFFFAOYSA-N	307.737	3.736	0	50	DHAA	
Cc1ccc(OCc2nnc(S)n2-c2ccccc2)cc1C	5687782	XKOMOXOMLWWMDO-UHFFFAOYSA-N	311.410	3.752	0	50	DHAA	
C[C@@H]1CN(C(=O)c2cccc(Oc3ccccc3)c2)C[C@@H](C)O1	6725847	LAZPUFPRCBNZMH-HUUCEWRRSA-N	311.381	3.728	0	50	DHAA	
Cc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1	12770144	LIPPWHXJTMKFJM-QGZVFWFLSA-N	319.401	3.660	0	50	DHAA	
Cc1cc(C(F)(F)F)nc(Nc2nc(C)c3ccccc3n2)n1	18024932	IUPWUZSLIMVDAZ-UHFFFAOYSA-N	319.290	3.799	0	50	DHAA	
Cc1cccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)c1	19781689	HLBQRYSQUHCGHO-UHFFFAOYSA-N	319.452	3.794	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1ccc(Cn2cc(Cl)cn2)o1	20615792	TZHGJBQNZKJSGW-CYBMUJFWSA-N	321.808	3.583	0	50	DHAA	
Nc1nc2c(Br)cc(OC(F)(F)F)cc2s1	38440818	UGMJJOPHHBHLNL-UHFFFAOYSA-N	313.098	3.540	0	50	DHAA	in-vitro
Clc1ccc2c(c1)C=C(c1nnc(-c3ccncc3)o1)CO2	40456282	LBEAEFDWBSAMJC-UHFFFAOYSA-N	311.728	3.718	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2cccc3c2OCO3)c(C)s1	65376030	RQZXMSWCXFLGQL-JTQLQIEISA-N	304.415	3.682	0	50	DHAA	
Clc1ccccc1[C@H]1c2[nH]cnc2CCN1Cc1cccnc1	67587835	MNPVEJGRPPHNHH-SFHVURJKSA-N	324.815	3.606	0	50	DHAA	
CCc1nc(C)c(-c2nccn2-c2ccc3scnc3c2)[nH]1	71762716	APTQVADULNHWJX-UHFFFAOYSA-N	309.398	3.743	0	50	DHAA	
Cc1cccc(OC[C@H]2CCCN(C(=O)c3cc(C)c[nH]3)C2)c1	77565968	BWBBVFBDOPTMGQ-INIZCTEOSA-N	312.413	3.563	0	50	DHAA	
Cc1nc([C@@H](C)N(C)C(=O)c2cccc(N(C)C)c2)c(C)s1	82137416	AASMBAXPLOYUGO-LLVKDONJSA-N	317.458	3.659	0	50	DHAA	
CCCCOC(=O)N1CCC(c2nccn2CC2CCC2)CC1	91468691	SQFMDFMLENYDRN-UHFFFAOYSA-N	319.449	3.799	0	50	DHAA	
COC(=O)c1c(C(F)(F)F)nc2ccc(F)cc2c1Cl	91691760	ZOKUQCDVBNMBGD-UHFFFAOYSA-N	307.630	3.833	0	50	DHAA	in-vitro
Cc1nccn1CC[C@H](Nc1nnc(C2CC2)o1)c1ccccc1	91745752	FGRYEIQCRILBKH-INIZCTEOSA-N	323.400	3.695	0	50	DHAA	
COc1ccccc1CC[C@H]1CCCCN1CCCCCO	96026584	LIKSNOBEDZSLJM-GOSISDBHSA-N	305.462	3.645	0	50	DHAA	
Cc1cccc(OC(C)(C)c2nc([C@@H]3CCOC3)no2)c1C	96152418	OHQTUUNYYWESGP-CYBMUJFWSA-N	302.374	3.504	0	50	DHAA	
COc1ccc(CN(C)[C@H](C)c2cccnc2)c(OC)c1C	97679777	RVXKDLVBZBXGNW-CQSZACIVSA-N	300.402	3.600	0	50	DHAA	
CC1(C)C[C@H]1C(=O)N(Cc1ccncc1)Cc1ccc(F)cc1	97698771	ZJKBFYWUBWQNJS-KRWDZBQOSA-N	312.388	3.796	0	50	DHAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC21OCCO1	105364332	TWYONAIDRKGWBX-MKXGPGLRSA-N	314.425	3.991	0	50	DHAA	biogenic
CCN(c1ccncc1)S(=O)(=O)c1ccc(C(C)(C)C)s1	122644878	PHGSGZJDPKPZKX-UHFFFAOYSA-N	324.471	3.656	0	50	DHAA	
Cc1ccccc1Cc1nnc(CNc2ccc3c(c2)COC3)o1	155526560	QKTCZOSXFUHUBI-UHFFFAOYSA-N	321.380	3.611	0	50	DHAA	
C[C@@H](c1nc(Cc2ccccc2)no1)N1CCc2ccccc2C1	158179746	IYFPSSBVJKFLCM-HNNXBMFYSA-N	319.408	3.780	0	50	DHAA	
CCn1ccc2ccc(CN3CCC[C@H](c4ccncn4)C3)cc21	216120294	TVXKKZKNDMCHIV-SFHVURJKSA-N	320.440	3.831	0	50	DHAA	
CC(C)CN(Cc1ccccn1)Cc1noc(C2CCCC2)n1	244724500	MVGRMJSCAGJMAV-UHFFFAOYSA-N	314.433	3.780	0	50	DHAA	
O=C(Nc1ccnn1C1CCCC1)c1ccc(C(F)(F)F)nc1	247468318	DKWYUBGPFZTYDN-UHFFFAOYSA-N	324.306	3.664	0	50	DHAA	
CCCCCc1ccc(-c2ccnc3nc(COC)nn23)cc1	253410890	NXINFHLNYWAKMM-UHFFFAOYSA-N	310.401	3.670	0	50	DHAA	
Oc1ccc(CCNCc2cc(Cl)cc3cccnc23)cc1	343818578	WGDKIRSTXLZZDZ-UHFFFAOYSA-N	312.800	3.926	0	50	DHAA	
C=CC(=O)N(Cc1ccc(OC)c(OC)c1)[C@H]1CCCC[C@H]1C	408525955	XHGOCZXDFMCKLF-ZBFHGGJFSA-N	317.429	3.797	0	50	DHAA	
C[C@@H]1C[C@H](Sc2nnc3sc4ccccc4n23)CCO1	421826122	RBDBGBHAMHEFBA-NXEZZACHSA-N	305.428	3.604	0	50	DHAA	
O=C(NC/C=C/c1ccccc1)c1cnoc1-c1ccccc1	426379941	UOLCIRYWUJDZTM-JXMROGBWSA-N	304.349	3.785	0	50	DHAA	
CO[C@H]1CCCN(C(=O)c2ccc(-c3sccc3C)cc2)C1	426722432	MHKGHXWMFAYUPW-INIZCTEOSA-N	315.438	3.975	0	50	DHAA	
Cc1ccc([C@H]2CCC[C@@H]2N(C)Cc2ncccc2C(=O)O)cc1	652427586	AJNOMCNRVQCRTL-APWZRJJASA-N	324.424	3.856	0	50	DHAA	
COCC1(NC(=O)[C@@H](C)Sc2ccc(C)cc2)CCCC1	952979426	OAGLNDRRYNQFBZ-CQSZACIVSA-N	307.459	3.551	0	50	DHAA	
CCc1cccc2cc(CNC3(CO)Cc4ccccc4C3)oc12	2325842183	QJPOLTBAJZYNOY-UHFFFAOYSA-N	321.420	3.615	0	50	DHAA	
O=C(CSc1ccccn1)Nc1ccc(Br)cc1	55157	PHZDIWOVOBLDKH-UHFFFAOYSA-N	323.215	3.575	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccnc1	73495	AELOZOCKXSRLTE-SECBINFHSA-N	311.168	3.794	0	50	DHAA	
COc1ccc2c(c1)CN(c1ccc(Br)cc1)CO2	99887	FOFUXMGFXGLWRE-UHFFFAOYSA-N	320.186	3.814	0	50	DHAA	
O=C(/C=C/c1ccccc1)Nc1nnc(-c2cccs2)s1	449497	VTBJBUDHFIKBKY-CMDGGOBGSA-N	313.407	3.919	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1OC	450036	PIXNZPJVQOAMFS-GFCCVEGCSA-N	317.410	3.823	0	50	DHAA	
S=C(NCc1ccco1)Nc1ccc(Br)cc1	458602	PKSMEZHSVZEMAD-UHFFFAOYSA-N	311.204	3.529	0	50	DHAA	
CNc1ccccc1C(=O)OCC(=O)c1cccc2ccccc12	461974	ZFFOLBJVXXBXHQ-UHFFFAOYSA-N	319.360	3.921	0	50	DHAA	
CC(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1	613058	YJLIIZPLCLVPIQ-UHFFFAOYSA-N	310.422	3.644	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	12138848	CBWOZEGFFZAGTM-ZDUSSCGKSA-N	317.433	3.669	0	50	DHAA	
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccon1	13745864	FCZJBRLANAUJME-UHFFFAOYSA-N	303.705	3.544	0	50	DHAA	
COc1cccc(CNCCc2ccc(Cl)cc2)c1OC	19831380	GGTQQSYZSJJXKA-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
Cc1ccccc1SCC(=O)N1CCC2(CCOCC2)CC1	71712096	FBSUGXNAOPMWBJ-UHFFFAOYSA-N	319.470	3.506	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2cnn(C)c2C2CC2)cs1	77407724	FUDMHBLRRQOFFP-UHFFFAOYSA-N	304.463	3.509	0	50	DHAA	
CCCCn1ccnc1[C@H]1CCCN(C(=O)C2CCCC2)C1	95356256	MFWOUWLLGVSTOL-INIZCTEOSA-N	303.450	3.579	0	50	DHAA	
CC1(C)C[C@H](NC(=O)c2cccc(OC3CCCC3)c2)CCO1	153755318	XNWVNKDJJSKFQX-OAHLLOKOSA-N	317.429	3.695	0	50	DHAA	
COc1ccccc1[C@H](C)Nc1cccc(C[S@@](C)=O)c1	170592765	JBQPHBOVODUTSM-YEJXKQKISA-N	303.427	3.747	0	50	DHAA	
CC(C)Oc1cccc(CN2C[C@@H](C)NC(=O)c3ccccc32)c1	170607300	NGZJWOQTLQZFLY-OAHLLOKOSA-N	324.424	3.612	0	50	DHAA	
C[C@@H]1CCC[C@H]1NC(=O)Nc1nc(-c2ccccc2)ns1	170621652	LFHLAOFUSPUSMD-ZYHUDNBSSA-N	302.403	3.515	0	50	DHAA	
COc1cccc(Cl)c1CNc1nnc(-c2ccoc2C)o1	185864082	LUFUSNXXNPDQRB-UHFFFAOYSA-N	319.748	3.912	0	50	DHAA	
CC(C)N(Cc1csc([C@@H]2CCCO2)n1)[C@H]1CCCC[C@H]1O	239654518	BODNXNGDKXODRO-XHSDSOJGSA-N	324.490	3.509	0	50	DHAA	
O=C(C[C@@H]1CCCc2ccccc21)N1CCC[C@H]1c1ncc[nH]1	241644315	PPXCQJGHBCRYQL-RDJZCZTQSA-N	309.413	3.583	0	50	DHAA	
Cc1ccc(-c2cc(CN[C@@H](CCO)c3ccccc3)on2)cc1	271695309	RNHFYVRFGHXQHN-IBGZPJMESA-N	322.408	3.863	0	50	DHAA	
O=C(Nc1ccc2occc(=O)c2c1)N1CCCCCCC1	299775570	KNDLJOCGULBFGD-UHFFFAOYSA-N	300.358	3.591	0	50	DHAA	
O=C(Nc1ccc(-c2ccccc2)cc1)N1C[C@@H]2CC[C@H](C1)[C@@H]2O	299797368	OOLGMWHSSMNNNT-DZFIZOCASA-N	322.408	3.588	0	50	DHAA	
O=C(COc1ccsc1)N(C1CC1)[C@H]1CCc2ccccc21	337439542	LQLKVPCQWNXTMZ-KRWDZBQOSA-N	313.422	3.805	0	50	DHAA	
CN1C(=O)N([C@@H]2C[C@@H]2C2CCCCC2)C(=O)C12CCCCC2	431351433	ABXJXZUKHGVYQR-HUUCEWRRSA-N	304.434	3.552	0	50	DHAA	
CCc1cc(Nc2ccc3c(c2)nc2n3CCCCC2)ncn1	603372449	LFZGBIUSOMTSGE-UHFFFAOYSA-N	307.401	3.859	0	50	DHAA	
COc1cc(OC)c(OC)cc1CN1CCC[C@@H]2CCCC[C@H]21	824567268	PHDCCNHDMFKQIP-GOEBONIOSA-N	319.445	3.867	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)N2CCC3(CCCO3)CC2)cc1	952973201	YOIFNGQHWNXZKX-HNNXBMFYSA-N	319.470	3.647	0	50	DHAA	
Cc1cccc(CN(Cc2c(C)n[nH]c2C)C[C@@H]2CCCO2)c1	952978415	XYUGPORECVATKA-SFHVURJKSA-N	313.445	3.516	0	50	DHAA	
O=C(NCCCc1ccco1)c1ccc([C@@H]2CCCO2)s1	952983186	SAUGSAWGMLJGHS-ZDUSSCGKSA-N	305.399	3.555	0	50	DHAA	
Oc1ccc(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1F	1652519054	DYRYWCKJNNDSRL-QGZVFWFLSA-N	321.779	3.758	0	50	DHAA	
Cc1nnc(N2C[C@H](C(C)(C)C)O[C@H](c3ccccc3)C2)s1	1857710485	ZHNZUSDEHRTQEY-LSDHHAIUSA-N	317.458	3.839	0	50	DHAA	
OCCCNCc1ccc(-c2cnc3cc(F)ccc3c2)cc1	1875248637	CTQMNGWMRNLKRK-UHFFFAOYSA-N	310.372	3.513	0	50	DHAA	
FC(F)(F)[C@]12C[C@H]1CN(c1cc(-c3ccccc3)cnn1)C2	1875392735	QZDVQMSWUXVHKE-ZFWWWQNUSA-N	305.303	3.532	0	50	DHAA	
C[C@@H]1C[C@H]1n1nnnc1N1C[C@H](C(C)(C)C)Cc2ccccc21	1875407548	CHFCJMRGLVVIRY-XNRPHZJLSA-N	311.433	3.611	0	50	DHAA	
CCOc1cccc(CN=c2[nH]c3c(Cl)cccc3n2C)c1	2325874574	SAHPEDRPILUZMQ-UHFFFAOYSA-N	315.804	3.659	0	50	DHAA	
O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccccc1F	176582	ORRWKEQRTFYKDK-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
COc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C	204451	MGTYJLTVYSOGHR-UHFFFAOYSA-N	306.365	3.525	0	50	DHAA	
CCCc1cc(=O)oc2c(C)c(O[C@H]3CCCCC3=O)ccc12	454775	HRCXBPPNKDISCK-KRWDZBQOSA-N	314.381	3.944	0	50	DHAA	biogenic
O=S(=O)(Nc1ccccc1F)c1c(Cl)cccc1Cl	466100	PYDYGNLVAZLKDH-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
Cc1c(Cl)cccc1N[C@H](CC(=O)c1ccccc1)C(=O)O	482369	FFZQJBQRNBTWNA-OAHLLOKOSA-N	317.772	3.787	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(C)c(Cl)c2)c(OC)c1	514124	XJISSFSRWZFABU-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1	528647	MGYLRKZSJSZOGB-UHFFFAOYSA-N	312.394	3.539	0	50	DHAA	
O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccco1	1256682	UESZLVKLLGBHJG-UHFFFAOYSA-N	319.773	3.628	0	50	DHAA	aggregator
O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccco1	1429196	PDPXSJKUXAYWGX-UHFFFAOYSA-N	317.348	3.930	0	50	DHAA	
CC(C)CCC[C@@H](C)NC(=O)c1ccc(Br)o1	2115672	AITGBRXOLACPPZ-SNVBAGLBSA-N	302.212	3.987	0	50	DHAA	
Cc1ccc(-n2ncc(C(=O)c3ccccc3Cl)c2N)cc1	2522142	AAWAKNAHUCPYOT-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1OCCOCCN1CCCC1	3000525	ZGKPIEFSBDGDCY-UHFFFAOYSA-N	305.462	3.784	0	50	DHAA	
C1CCC2(C1)O[C@]1(CCCO1)C1(CCCC1)O[C@@]21CCCO1	5494825	VLHHBTNLCXVBRY-HDICACEKSA-N	308.418	3.672	0	50	DHAA	
CCCC[C@@H]1CN(Cc2cn(C)nc2C)Cc2ccccc2O1	12190720	HLXJTDMAKNZMCJ-GOSISDBHSA-N	313.445	3.682	0	50	DHAA	
O=C(Nc1c(F)cc(F)cc1Br)c1ccccc1	13325722	BDJGRUWELMTXOS-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
Nc1c(-c2cccc(Cl)c2)nnc2c(-c3ccccc3)cnn12	65365618	TVWBSVWRVZGNLH-UHFFFAOYSA-N	321.771	3.694	0	50	DHAA	
O=C1C[C@H](c2nc(C3CC3)nn2-c2ccccc2)c2ccccc21	65380835	WKZJNELQCARSDB-KRWDZBQOSA-N	315.376	3.863	0	50	DHAA	
Cc1cc(C)c2[nH]c(=O)c(-c3nccn3Cc3ccco3)cc2c1	71639725	XWYXNERHQBOUKH-UHFFFAOYSA-N	319.364	3.650	0	50	DHAA	
CCc1ncc(CN2CCC(CCc3ccccc3)CC2)cn1	72129771	JOCYXHSUAHYBNL-UHFFFAOYSA-N	309.457	3.884	0	50	DHAA	
COc1cc(Oc2ccccc2)ccc1NC(=O)c1ccnnc1	133977940	XNIODMWENDUSMV-UHFFFAOYSA-N	321.336	3.530	0	50	DHAA	
Cn1cc(Oc2nc(-c3ccsc3)nc3ccccc23)cn1	170598753	YNQNCXYDLDSUHU-UHFFFAOYSA-N	308.366	3.884	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)Nc1cnn([C@@H](C)C2CC2)c1	187951641	HPDWWNKTVKMGED-LBPRGKRZSA-N	308.385	3.896	0	50	DHAA	
C[C@@H](NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2	192915141	OLTSSIOJTGJKFO-CYBMUJFWSA-N	308.381	3.790	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)Cc1ccccc1OC(F)(F)F	215262648	BFLFUHAWWCSMBS-CQSZACIVSA-N	317.351	3.976	0	50	DHAA	
NC1CCC(NC(=O)C2(c3cccc(Cl)c3)CCCC2)CC1	237789704	YXWTWASSKRFVCQ-UHFFFAOYSA-N	320.864	3.538	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC(F)(c2ccc(Cl)cc2)CC1	242197004	XGWZVGKUGRLDRQ-UHFFFAOYSA-N	306.768	3.769	0	50	DHAA	
C[C@H](Sc1ncco1)C(=O)N1CCC[C@@H]1c1cccs1	253430058	VKNDJLMGGWNOEK-WDEREUQCSA-N	308.428	3.580	0	50	DHAA	
Cc1csc(C(=O)N2CCC3(CCOCC3)CC2)c1Cl	284454256	KUOSDKDBCOLIGF-UHFFFAOYSA-N	313.850	3.743	0	50	DHAA	
CCc1ccc2occ(C(=O)N3CC[C@H]4[C@H](C3)C4(F)F)c2c1	408517547	KHKFIIHMRCUMTM-KBPBESRZSA-N	305.324	3.722	0	50	DHAA	
O=C(NCC[C@@H](c1ccc(F)cc1)c1ccco1)NC1CCC1	426526095	LQWHBBXRHFZXOT-INIZCTEOSA-N	316.376	3.792	0	50	DHAA	
CCc1cnc(CCNC(=O)c2ccc(C)nc2C(C)C)s1	450021594	IJUTVRKGDPJDKY-UHFFFAOYSA-N	317.458	3.505	0	50	DHAA	
CC(=O)OC1CCN(C(c2ccccc2)c2ccccc2)CC1	801525755	ZIEXEYZHECLXCP-UHFFFAOYSA-N	309.409	3.804	0	50	DHAA	
Cc1[nH]c2ccccc2c1CCN[C@@H]1CCN(c2ccccc2)C1	952867824	SGAUPIPNUGVCMD-QGZVFWFLSA-N	319.452	3.887	0	50	DHAA	
CCCCCC[C@H](C)NC(=O)c1c[nH]c2c(C)cccc2c1=O	1306264154	VNKNLGSDZMPMMK-AWEZNQCLSA-N	314.429	3.925	0	50	DHAA	
CCN(CC)C[C@@H](c1ccccc1)[C@@H](O)c1ccc(OC)cc1	340722	UEJSOIXKDUIOAO-PMACEKPBSA-N	313.441	3.854	0	50	DHAA	
Cc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)cc1	407836	WVLCOPWKNXKUDI-IRXDYDNUSA-N	308.360	3.872	0	50	DHAA	
CCOc1ccc2nc(NC(=O)c3ccoc3C)sc2c1	460484	CRNZRYXEPNJZIM-UHFFFAOYSA-N	302.355	3.849	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1	2752619	LTSVDHSFOVINMV-MDZDMXLPSA-N	315.394	3.967	0	50	DHAA	
CC(C)(C)NCCOCCOc1cc(Cl)ccc1Cl	2981130	WLLDJUNSKXJRPH-UHFFFAOYSA-N	306.233	3.777	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2	3878137	AMCCYURXYYBUCV-UHFFFAOYSA-N	314.454	3.716	0	50	DHAA	
O=C(Nc1ccc(F)c(Cl)c1)c1cc(-c2ccco2)on1	3908408	PSVCIZJICYHTIV-UHFFFAOYSA-N	306.680	3.979	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccs2)on1	3908461	FBMLRODMIDYJRX-UHFFFAOYSA-N	318.785	3.987	0	50	DHAA	aggregator
O=C(c1cc(-c2ccc(Cl)c(Cl)c2)on1)N1CCCC1	3908510	QMNJNWCUBSWFCV-UHFFFAOYSA-N	311.168	3.884	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1	12382535	XEAZFBXLLIAVKX-UHFFFAOYSA-N	315.244	3.596	0	50	DHAA	
c1ccc(-n2nccc2-c2nc3c(cnn3C3CCCC3)[nH]2)cc1	48140055	QJJNUXQJCAVBRX-UHFFFAOYSA-N	318.384	3.727	0	50	DHAA	
CCc1cc(N[C@@H](c2cc(C)ccn2)C2CC2)n2nccc2n1	72410343	FBBVOAVQVWKLBR-GOSISDBHSA-N	307.401	3.558	0	50	DHAA	
O=C(CCCc1ccc(Cl)cc1)N1CC(c2ccccn2)C1	77287472	DWTOTAYMXRWRQD-UHFFFAOYSA-N	314.816	3.684	0	50	DHAA	
O=C(c1cccc(-n2cccn2)c1)N1CC[C@H]1c1ccc(F)cc1	77537740	DXPIPQBHLIUHGS-SFHVURJKSA-N	321.355	3.599	0	50	DHAA	
COC[C@H](C)c1nc(-c2ccc(OC)cc2OC)c(C)s1	129537118	OSUYKJBBJPIBHC-JTQLQIEISA-N	307.415	3.886	0	50	DHAA	
O=C(Cc1ccccc1)N[C@H]1CCCc2c1[nH]c1ccccc21	169773700	QCTHKQTWXKOCHF-SFHVURJKSA-N	304.393	3.904	0	50	DHAA	
O=C(O)c1coc(C(=O)Nc2ccccc2Nc2ccccc2)c1	191557561	OSFLYYHNOVQBSB-UHFFFAOYSA-N	322.320	3.974	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@H](C2CCCCC2)C[C@@H]1C(=O)O	218790996	XOCVEISWHFZNQV-UONOGXRCSA-N	311.422	3.667	0	50	DHAA	
COc1ccnc(CN(C)[C@@H](C)c2cc(-c3ccccc3)[nH]n2)c1	244874647	XEWMTBPUEJFHHS-AWEZNQCLSA-N	322.412	3.673	0	50	DHAA	
Fc1cc(Br)c(Br)c(F)c1S	263622859	BMGJARRRTNBHSR-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
Fc1cc(Br)c(Br)cc1OC(F)F	263624450	QOQAIOWOMNUCBN-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
O=C(NCC1(Cc2ccccc2)CCC1)c1cccc2c[nH]nc12	343711834	AMWPMSHAYVPOHP-UHFFFAOYSA-N	319.408	3.706	0	50	DHAA	
COc1ccc(/C=C/C(=O)OC(C)(C)C)c(Br)c1	406089094	FCZJYDLBSQHHSO-SOFGYWHQSA-N	313.191	3.813	0	50	DHAA	
O=C(N[C@H]1C[C@H](c2ccccc2)C1)[C@H]1C[C@]12CCc1ccccc12	437455987	VNCWWHYURYHBJU-DBQGFPOUSA-N	317.432	3.953	0	50	DHAA	
CCC(CC)[C@@H](O)CNCc1cnc(-c2ccccc2F)s1	449156693	OISHKXZGUYAQFS-INIZCTEOSA-N	322.449	3.836	0	50	DHAA	
Cc1ncsc1CN(C)Cc1nc2ccc(Cl)cc2[nH]1	670471047	UCJQJWKFMLZCCM-UHFFFAOYSA-N	306.822	3.613	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN[C@@H]1c1ccc(NC2CCCC2)cc1	725326547	ZVNODVBFASIEFE-QZTJIDSGSA-N	316.445	3.645	0	50	DHAA	
C[C@H](Cc1ccc(O)cc1)N(C)Cc1cc(O)ccc1Cl	1192183558	JNTQISHOKIJBOK-GFCCVEGCSA-N	305.805	3.814	0	50	DHAA	
C[C@@]12C[C@@H](NC(=O)N1CCCc1ccccc1)c1ccccc1O2	1615615267	NZBFZOOVRGHVOJ-YLJYHZDGSA-N	322.408	3.884	0	50	DHAA	
CCOc1ccc(CNc2nc(Cl)nc3sccc23)cn1	1875355882	DHRFPQOBPBARSG-UHFFFAOYSA-N	320.805	3.751	0	50	DHAA	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)O[C@H]2CCCc3nccnc32)o1	2325760334	UOEQTTMLYVQWKL-BBAHWSQZSA-N	324.380	3.827	0	50	DHAA	
NCc1cc(CN2CC[C@@H](c3ccccc3)c3ccccc32)no1	2325777251	OQVZYSRIXBKQQN-SFHVURJKSA-N	319.408	3.676	0	50	DHAA	
CC1(c2cccc(NC(=O)Nc3ccc4c(c3)C[C@H](O)C4)c2)CC1	2325865167	PZGKPAKZSPEVHA-GOSISDBHSA-N	322.408	3.842	0	50	DHAA	
COc1ccc(-c2n[nH]c(C)c2-c2ccccc2)c(O)c1OC	307675	IPMPVOCDHWDCHQ-UHFFFAOYSA-N	310.353	3.775	0	50	DHAA	
c1ccc(-c2cc3c(NC[C@@H]4CCCO4)ncnc3s2)cc1	572922	YFCIFEWXTQBVNT-ZDUSSCGKSA-N	311.410	3.949	0	50	DHAA	
COC(=O)c1ccc(NC(=O)Nc2ccc(F)c(Cl)c2)cc1	621560	IEAQEGSZTNJBFC-UHFFFAOYSA-N	322.723	3.910	0	50	DHAA	
COc1ccc(C(=O)CCNc2ccc(F)c(F)c2F)cc1	732260	CEBZVDRTOMPYFK-UHFFFAOYSA-N	309.287	3.797	0	50	DHAA	
COc1cccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c1	780577	SUIPENOZJSBAFI-UHFFFAOYSA-N	322.368	3.899	0	50	DHAA	
CCOc1ccc(C2=NN(C(C)=O)[C@@H](c3ccccc3)C2)cc1	4247913	WLCLMGFRWQWPAJ-LJQANCHMSA-N	308.381	3.783	0	50	DHAA	
COc1ccc(-c2ccc(CNC[C@@H]3CCCO3)o2)cc1Cl	4841705	LZZIUJXMYFZAIZ-ZDUSSCGKSA-N	321.804	3.877	0	50	DHAA	
COc1ccc(CCN(C)Cc2cc(C)ccc2C)cc1OC	4949016	KTHXLNNKXFZCCJ-UHFFFAOYSA-N	313.441	3.995	0	50	DHAA	
CCc1nnc2c(NCc3ccc(F)cc3)nc3ccccc3n12	6791907	HICQECYRFDYDGI-UHFFFAOYSA-N	321.359	3.591	0	50	DHAA	
C[C@H](NC(=O)C(C)(C)Oc1ccc2c(c1)CCC2)c1ccncc1	12383940	NTGFLSLAUVQJFV-AWEZNQCLSA-N	324.424	3.605	0	50	DHAA	
C[C@H]1CN(C(=S)Nc2cc(Cl)cc(Cl)c2)C[C@@H](C)O1	13325899	MHXQUUYAXGEMAU-DTORHVGOSA-N	319.257	3.799	0	50	DHAA	
O=C(CCC1CCCC1)NC1CCN(Cc2ccccc2)CC1	16605645	AUGWKOKCFRCEIO-UHFFFAOYSA-N	314.473	3.738	0	50	DHAA	
Cc1oc(-c2ccsc2)nc1CN(C)[C@@H](C)c1ccon1	20867096	RIBBSWVJWHZGPG-JTQLQIEISA-N	303.387	3.893	0	50	DHAA	
Nc1nc2c(s1)[C@@H](c1cccc(Cl)c1Cl)CC(=O)N2	32092020	AHXWNPJGBOUFRC-ZCFIWIBFSA-N	314.197	3.506	0	50	DHAA	
C[C@H](NC1c2ccccc2-c2ccccc21)C(=O)NC1CCCC1	65373670	MQEJIKNOXJZTHD-AWEZNQCLSA-N	320.436	3.793	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@@H]1c1ccc(F)cc1	67714102	QIFNCBSLJVQNTQ-MRXNPFEDSA-N	315.392	3.753	0	50	DHAA	
Cc1c(C(=O)O)sc2ncnc(N[C@@H](C)c3cccs3)c12	70442361	WAIKOFPGOOKHPG-QMMMGPOBSA-N	319.411	3.933	0	50	DHAA	
COc1ccccc1Cn1ccnc1-c1ccc(NC(C)=O)cc1	71315463	UUFBHLGLJAIBEC-UHFFFAOYSA-N	321.380	3.565	0	50	DHAA	
CC(C)NC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1	72153388	YPRFOBVMYHIJRD-CYBMUJFWSA-N	310.388	3.727	0	50	DHAA	
CC1(C)C[C@@]1(C(=O)N1CC(c2cccnc2)C1)c1ccc(F)cc1	91255685	KESTVGMDRZFKRX-FQEVSTJZSA-N	324.399	3.514	0	50	DHAA	
Cc1cccc(C)c1OC[C@@H](C)n1cc(-c2nccs2)nn1	95356440	GBPVQLNJYJOUHJ-CYBMUJFWSA-N	314.414	3.658	0	50	DHAA	
COC(=O)c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)cc1	97756976	QQQIETPKQYKLNZ-UHFFFAOYSA-N	304.729	3.580	0	50	DHAA	
CC1(C)CCCN(C(=O)c2nn(-c3ccccc3)c3c2CCC3)C1	112684740	MDJCDHHXWXXQND-UHFFFAOYSA-N	323.440	3.623	0	50	DHAA	
O=C(Nc1ccsc1)N1CCC[C@@H]1c1ccc2c(c1)OCO2	157200005	UKZPDZDSOYPONF-CYBMUJFWSA-N	316.382	3.846	0	50	DHAA	
O=C(Nc1ccccc1)N[C@H](C(=O)O)c1ccc2ccccc2c1	170091685	LHRKAOBAIVCRTH-KRWDZBQOSA-N	320.348	3.787	0	50	DHAA	
Clc1cnccc1CN(Cc1ccco1)C[C@@H]1CCCO1	173565888	QWPQUIREMIBOCB-HNNXBMFYSA-N	306.793	3.509	0	50	DHAA	
C[C@@H](O)c1ccc(CNc2ccc(Br)cn2)cc1	180427215	ZRFHTBHBCXNMJN-SNVBAGLBSA-N	307.191	3.510	0	50	DHAA	
O=c1[nH]c2c(s1)[C@@H]1c3ccccc3O[C@@H]3CCC[C@H](S2)[C@@H]13	230073054	RPODNVZRIFIAQZ-XQHKEYJVSA-N	317.435	3.604	0	50	DHAA	
C[C@H](O)C[C@H]1CCCCN1C(=O)CCCc1ccc(Cl)cc1	252500919	TZIKDSYQNZMHFQ-WMLDXEAASA-N	323.864	3.815	0	50	DHAA	
CC(C)(C(=O)NC1(Cc2ccc(Cl)cc2)CC1)n1cccc1	299761690	YOFQKSUCTBGEFI-UHFFFAOYSA-N	316.832	3.768	0	50	DHAA	
CCN(Cc1cccc(-n2cccn2)c1)[C@@H]1CCOC(C)(C)C1	351926946	QALPDIOILVXJHY-GOSISDBHSA-N	313.445	3.652	0	50	DHAA	
Cc1cc(C(=O)N(C)Cc2c(C)noc2C)c2nccc(C)c2c1	408516229	NIPUBFSDYXSWBW-UHFFFAOYSA-N	323.396	3.729	0	50	DHAA	
O=C(O)c1cccc2oc(/C=C/c3cc(F)c(O)c(F)c3)nc12	439281246	WMADULQUKWJRIU-SNAWJCMRSA-N	317.247	3.680	0	50	DHAA	
C[C@H](CNC(=O)N[C@H](C)c1ccc(Cl)cc1)c1ccncc1	655646362	STJZEGNOFTUYGE-CHWSQXEVSA-N	317.820	3.899	0	50	DHAA	
C[C@@H](N[C@@H](CO)c1cccc(F)c1)c1ccc(C(F)F)nc1	657918964	WEQSHSWFDMLZOQ-BMIGLBTASA-N	310.319	3.543	0	50	DHAA	
O=C(O)c1c(-c2cscc2Br)noc1C(F)F	675057443	GMZONZIJIJXTCL-UHFFFAOYSA-N	324.102	3.801	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)C1CCN(c2ccccc2F)CC1	952963115	FPEJNMYHUOSFQM-KRWDZBQOSA-N	320.452	3.686	0	50	DHAA	
COC[C@@H](C)N(Cc1ccccc1C)C(=O)c1cccc(C)c1	952965108	CCWKCYQBVFMMIA-QGZVFWFLSA-N	311.425	3.981	0	50	DHAA	
CC1(C)C[C@@H](C(=O)NCc2cccc(-c3cccnc3)c2)CCO1	1615591428	WYDMTDLGWYQSHX-KRWDZBQOSA-N	324.424	3.570	0	50	DHAA	
CC1CCN(c2nc(O)c3c(n2)CC[C@@H](c2ccccc2)C3)CC1	1775973511	TUZXWVRWZWBTKK-MRXNPFEDSA-N	323.440	3.691	0	50	DHAA	
C[C@H](C1CC1)N(Cc1ccccc1)C(=O)Cc1cnsc1	1875321657	QCDOGEDDLKHGAO-CYBMUJFWSA-N	300.427	3.513	0	50	DHAA	
c1ccc(Cn2nccc2CN2CCC(n3cccc3)CC2)cc1	2325742483	LOFAAERDCBNGSX-UHFFFAOYSA-N	320.440	3.570	0	50	DHAA	
O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1	1431	PKHPZNKXOBWFCX-UHFFFAOYSA-N	318.328	3.988	0	50	DHAA	in-man
Cc1ccc(C)n1-n1cnc2scc(-c3ccccc3)c2c1=O	55532	NDUKFPIPQLDNOK-UHFFFAOYSA-N	321.405	3.855	0	50	DHAA	
Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCCC3	90983	ZEFHIQFKEGAJAV-UHFFFAOYSA-N	324.332	3.792	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)[C@@H](CC)c2ccccc2)cc1	184173	MTKGRHDWHPWFCR-KRWDZBQOSA-N	311.381	3.996	0	50	DHAA	
CCOc1ccc(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1	393577	ABMQTMNKACFCFY-KSSFIOAISA-N	319.401	3.551	0	50	DHAA	
COc1cccc(F)c1C(=O)Nc1cccc(Br)c1	409506	YWCIEMRDYZQMJF-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CC(=O)c1c(C)cc(C)c(CSc2nnc(N)s2)c1C	468825	PPVGXXXGJWLBRY-UHFFFAOYSA-N	307.444	3.540	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1Cl	473496	XLQZRKNUPBZXFV-UHFFFAOYSA-N	304.733	3.755	0	50	DHAA	
COc1ccccc1-c1cc(C(F)(F)F)n2nc(C)cc2n1	1384279	KPPFLLULCVGHLD-UHFFFAOYSA-N	307.275	3.732	0	50	DHAA	
O=S(=O)(NC1CCCCCC1)c1ccc2ccccc2c1	2826608	GQMXEZHBXJPVJH-UHFFFAOYSA-N	303.427	3.841	0	50	DHAA	
CCCSc1nc2sc3c(c2c2nncn12)CC[C@@H](C)C3	6700640	RZVMEOJWRCJDQI-SECBINFHSA-N	318.471	3.966	0	50	DHAA	
Cc1cc(NC(=O)CSc2ccccc2N)ccc1Cl	6701035	ZJAMPTDQBVKFFE-UHFFFAOYSA-N	306.818	3.961	0	50	DHAA	
Cc1cnnn1-c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1	11689894	IQHGPLZUJJDDBA-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
CC(C)CNc1ccc(-c2ccc(Br)cc2)nn1	12321513	IEZJSIQRBRZSAU-UHFFFAOYSA-N	306.207	3.974	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)[C@H]1CC(c2ccc(F)cc2)=NO1	20602130	DGFLQXGTKQIEHG-OAHLLOKOSA-N	318.735	3.611	0	50	DHAA	
COc1ccc(CCNc2ccc3ccccc3n2)cc1OC	22077514	VXOMLKRZIBGXFK-UHFFFAOYSA-N	308.381	3.907	0	50	DHAA	
O=C(CSCc1ccccc1Cl)NCc1ccsc1	55154594	RWICYZFPQWOARQ-UHFFFAOYSA-N	311.859	3.951	0	50	DHAA	
Fc1ccccc1N1CCN(Cc2ccc(Cl)cc2)CC1	55544009	JCIVXXJVIRQONG-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
Cc1nc2c(-c3ccccc3)cnn2c2c1C(=O)CC(C)(C)C2	65363863	CHSPMLCIFWIGSV-UHFFFAOYSA-N	305.381	3.860	0	50	DHAA	
CCOc1ccccc1OCCN1CCc2sccc2C1	65405436	BBUOLEZEDBXKNW-UHFFFAOYSA-N	303.427	3.584	0	50	DHAA	
CCOc1ccc2ccccc2c1CN(C)Cc1noc(C)n1	71278958	PUQROXZYZCTVEZ-UHFFFAOYSA-N	311.385	3.562	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CCc2c(Br)cccc21	117369982	KAHIZLGGWIWOGJ-LBPRGKRZSA-N	312.207	3.961	0	50	DHAA	
COc1ccccc1O[C@H](C)CN[C@@H](C)c1ccccc1OC	129576345	XDGKRDYEOOQADE-CABCVRRESA-N	315.413	3.822	0	50	DHAA	
CCOC(=O)N1CCC(N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)CC1	137890338	QWKDZXDOWDLXOR-QAPCUYQASA-N	308.466	3.508	0	50	DHAA	
COc1ccc(C)cc1NC(=O)c1coc(-c2ccccc2)n1	151074360	SWOSWJUJTJPFGQ-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
C[C@H](O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1	170617563	ALRYXIRXPPCFTO-ZETCQYMHSA-N	318.876	3.790	0	50	DHAA	
COc1ccc(CN2CCC(Cc3ccc(F)cc3)CC2)cn1	215080548	NKIQHPPFTQJQPT-UHFFFAOYSA-N	314.404	3.684	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@H](C)N[C@@H]1CCC[C@@H]1CC	225668984	XKFDCSDXMAMYEP-SOUVJXGZSA-N	304.434	3.581	0	50	DHAA	
C[C@H](SCCN(C)C)c1nnc(-c2cccc(F)c2)s1	241644279	PPRFYQMFMPYVFU-JTQLQIEISA-N	311.451	3.700	0	50	DHAA	
C[C@H](N[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)c1cnc2ccsc2c1	248767340	XFXSVYPJXXPKMP-AADNMHCOSA-N	314.454	3.905	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CC1CC1)C[C@H](C)C2	253416735	YBTSCKHGOWHRQN-CHWSQXEVSA-N	317.429	3.586	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)c1ccc2c(ccn2CC)c1	299782005	UJENMJMOGWDNAZ-QGZVFWFLSA-N	314.429	3.692	0	50	DHAA	
C[C@](O)(CNCc1cnc(-c2ccccc2)s1)c1ccccc1	304135130	XLMJUDYQEUJGLS-IBGZPJMESA-N	324.449	3.807	0	50	DHAA	
CN(C(=O)c1occ2c1CCC2)[C@H]1CCCN(c2ccccc2)C1	353084174	PIUPAMAVWWKERF-KRWDZBQOSA-N	324.424	3.509	0	50	DHAA	
CC1(C)CN(C(=O)NCc2cccc(O)c2)[C@H]1c1ccccc1	619335676	QOQADRJQKILPJR-KRWDZBQOSA-N	310.397	3.685	0	50	DHAA	
Cc1ccc([C@H](C)C(=O)Nc2ccc(C(=O)NC(C)C)cc2)cc1	821810118	MDYYNZFCYOBYKU-HNNXBMFYSA-N	324.424	3.875	0	50	DHAA	
CC(=O)N[C@@H]1C[C@H](CC(C)C)O[C@H](CCc2ccccc2)C1	1565531217	FXAHTIGDXJZFAJ-OTWHNJEPSA-N	303.446	3.718	0	50	DHAA	
CS(C)(=O)=Nc1ccccc1NCc1ccc2c(c1)CCO2	1775991919	OXNJVRJMSZXQNL-UHFFFAOYSA-N	316.426	3.593	0	50	DHAA	
C[C@H](NCc1c(F)ccc2[nH]ccc12)c1cnc2n1CCCC2	2325788613	SCTVUVYRZXKARZ-LBPRGKRZSA-N	312.392	3.691	0	50	DHAA	
O=C(COc1ccc(Br)cc1)Nc1ccccc1F	233811	LVUGRWALQAWMKI-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1O)c1cccc2ccccc12	342069	RDBAIRHXKQZHEA-UHFFFAOYSA-N	322.389	3.672	0	50	DHAA	
COc1ccccc1NC(=O)OCC1(N(C)C)CCCCC1	392515	RUNZHJAEQPMFAV-UHFFFAOYSA-N	306.406	3.508	0	50	DHAA	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)OC)c2C(N)=O)C1	434047	JKWTYUNQWDXQCX-SECBINFHSA-N	324.446	3.566	0	50	DHAA	
O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(Cl)c1	464096	QQZPKQXECYFMLZ-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1ccc(C)c(Cl)c1	858464	DRSMJNBDAWPPIK-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
COC[C@@H](C)NC(=O)[C@H](Sc1ccccc1)c1ccccc1	2312258	GYQWAGJOYBEIHA-RHSMWYFYSA-N	315.438	3.671	0	50	DHAA	
Cc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)C)cc1	2464549	NESATMDSSBDJEH-UHFFFAOYSA-N	317.454	3.984	0	50	DHAA	
COc1ccc2nc(SC[C@H]3CC3(Cl)Cl)[nH]c2c1	6975206	VOZFRWCWOKHDPQ-SSDOTTSWSA-N	303.214	3.857	0	50	DHAA	
CC(=O)c1ccc2nc(C)c(CN3CCC[C@H](C)C3)c(O)c2c1	8717955	XOAGDZFITAGHIL-LBPRGKRZSA-N	312.413	3.683	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1	12138290	DDGSZGJTZYGOSW-UHFFFAOYSA-N	310.397	3.997	0	50	DHAA	
CCCc1sc(C(=O)Nc2ccon2)cc1Br	16605160	ZZXDSKDMGUZELO-UHFFFAOYSA-N	315.192	3.703	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)c1n[nH]c(=S)n1C	17031014	BQBBYASDIKCXHE-ZCFIWIBFSA-N	304.202	3.924	0	50	DHAA	
CCN1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1	20406450	RFLMDZCYHCLEGJ-UHFFFAOYSA-N	324.468	3.760	0	50	DHAA	
FC(F)(F)CCCN[C@@H]1CCCN(CC2CCCCC2)C1	23358507	RGDMUEHPOQKTJY-OAHLLOKOSA-N	306.416	3.963	0	50	DHAA	
CCSc1ccccc1NC(=O)COc1cccc(OC)c1	55703464	PTRRCJJYMIBPCL-UHFFFAOYSA-N	317.410	3.825	0	50	DHAA	
CCCSc1ncc(CN2CCC[C@H]2c2ccccn2)cn1	67727201	QLOVAXVZVZOPCQ-INIZCTEOSA-N	314.458	3.711	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1ccc(CCC(C)(C)O)cc1	72406940	FNHYKOVNMFKOSV-UHFFFAOYSA-N	316.445	3.627	0	50	DHAA	
Cc1ncsc1CCC(=O)NCc1ccc2sccc2c1	82155888	VCPFEYGVYKJQBQ-UHFFFAOYSA-N	316.451	3.915	0	50	DHAA	
C[C@H](c1nc(-c2cccnc2)no1)N1CCCc2ccccc2C1	112981500	QEBAHQUQJWTGGY-CQSZACIVSA-N	320.396	3.641	0	50	DHAA	
C[C@@H](C[C@@H](O)c1ccco1)NC1CC(c2ccc(F)cc2)C1	128085951	WWDJGBZWGWABDQ-JEWKTJRQSA-N	303.377	3.767	0	50	DHAA	
Cc1cc(C(=O)Nc2snc(C)c2Cl)c2c(C)noc2n1	170598537	CZHIRPFDNANUBD-UHFFFAOYSA-N	322.777	3.510	0	50	DHAA	
CN(C)c1cccc(C(=O)N2CCCC[C@@H]2c2nccs2)c1	173379297	PCWAKDMSRIEWBO-OAHLLOKOSA-N	315.442	3.577	0	50	DHAA	
Cc1nnc([C@H](C)Oc2cc(Br)cc(F)c2F)o1	195445518	YCBXLMLJLWNBQW-YFKPBYRVSA-N	319.105	3.559	0	50	DHAA	
CCCN(C(=O)c1ccoc1)[C@@H](C)CC(=O)Nc1ccccc1	225717940	AJFPPXXYPMDIFT-AWEZNQCLSA-N	314.385	3.549	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)N)c1ccc(Oc2ccccc2)c(F)c1	237481985	FNERALZSGWWYDO-GFCCVEGCSA-N	316.376	3.533	0	50	DHAA	
COCCN(Cc1cc(C(C)C)on1)Cc1sccc1C	252500662	SZXZBJMGRWOAIZ-UHFFFAOYSA-N	308.447	3.817	0	50	DHAA	
O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ccncn1	275029510	SBOSJBJWVNDIEP-UHFFFAOYSA-N	321.384	3.584	0	50	DHAA	
CCOCc1nc(C)c(C(=O)N2CC3(CCC3)[C@H]2C(C)C)s1	451951840	DLZSKXFVMNUOBY-OAHLLOKOSA-N	322.474	3.639	0	50	DHAA	
C[C@@H](c1ccc(-c2ncccc2C(=O)O)cc1)N1CCCCC1	534583252	FTMJIMIVQUJEKH-AWEZNQCLSA-N	310.397	3.994	0	50	DHAA	
CCn1nc(C)c([C@@H](C)NC(=O)c2csc(C(C)C)n2)c1C	584892904	AXPZQDMFVOWDRL-SNVBAGLBSA-N	320.462	3.591	0	50	DHAA	
CC1(C)C[C@@H]1CNC(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1	827873022	NWRQAAARNNMCDV-OAHLLOKOSA-N	311.429	3.888	0	50	DHAA	
COCc1ccnc(NC(=O)N2CCCCc3ccccc32)c1	931829876	ZOIDEIYXJBDLTO-UHFFFAOYSA-N	311.385	3.603	0	50	DHAA	
CCc1cnc(CN(C)Cc2cnc(O)c3ccccc23)s1	952882198	SFRIZORDVGUFAC-UHFFFAOYSA-N	313.426	3.591	0	50	DHAA	
Cc1cc(NCc2cc(C3CC3)on2)nc(-c2ccccc2O)n1	1704326179	ZRUKZOGMYDIETQ-UHFFFAOYSA-N	322.368	3.635	0	50	DHAA	
CC1(C)CN(c2nncc3ccccc23)Cc2ccccc2O1	1875267443	YJKGPNUAOMSSNG-UHFFFAOYSA-N	305.381	3.807	0	50	DHAA	
O=C(O)CCCc1ccc(NCc2cc(C3CC3)on2)cc1	1875304418	JUZIJNGUFIFEJQ-UHFFFAOYSA-N	300.358	3.571	0	50	DHAA	
Cc1nc(-c2ccccc2OC[C@@H]2C[N@@]2CC2CC2)cs1	1875381086	KDSFTSQDSSTSBZ-IFXJQAMLSA-N	300.427	3.592	0	50	DHAA	
Cn1ccc2ccc(C(=O)O[C@@H]3CCC=C3Br)cc21	2325824273	WTMUNNJEHWAJBT-CQSZACIVSA-N	320.186	3.776	0	50	DHAA	
Cc1ccc([C@@]2(C)CCN(Cc3ccc4nonc4c3)C2)cc1	2325859605	CWSVDBISEJRECC-IBGZPJMESA-N	307.397	3.695	0	50	DHAA	
Cc1ccc(C)c(SC2=NS(=O)(=O)c3ccccc32)c1	76728	PCUUEBMJLWMODI-UHFFFAOYSA-N	303.408	3.545	0	50	DHAA	
Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccco1	170855	DORRRGZCSOAUAQ-UHFFFAOYSA-N	318.336	3.574	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)Nc2nc3ccccc3s2)cc1	340322	MNYNQNUKRJNJFQ-UHFFFAOYSA-N	311.366	3.507	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2ccccc2Cl)cc1OC	450822	DOTKEAQOXOTQMS-LLVKDONJSA-N	319.788	3.848	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2O)cc1C	470268	WATLNFAAWAUWSF-UHFFFAOYSA-N	305.761	3.680	0	50	DHAA	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1F	473355	SENQAXPNFGWOPN-QHHAFSJGSA-N	319.719	3.860	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)/C=C/c1ccc(Br)cc1	476500	CSZZHDFJKDLWPK-OFFHKIPUSA-N	308.219	3.863	0	50	DHAA	
CC(C)OCCCNc1ncnc2ccc(Br)cc12	1912229	GMWTYHGIASTYFL-UHFFFAOYSA-N	324.222	3.619	0	50	DHAA	
Cc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1	2231615	RJLWQYAQPRLFOK-KRWDZBQOSA-N	319.360	3.585	0	50	DHAA	
COc1cc(C(=O)NC2CCCCCC2)ccc1OC(F)F	2796658	XDTMVHLDZPNTNF-UHFFFAOYSA-N	313.344	3.749	0	50	DHAA	
COc1ccc(CCOSc2nc3ccccc3[nH]2)cc1	2946633	ULFUBRUDFOOUAW-UHFFFAOYSA-N	300.383	3.838	0	50	DHAA	
Cc1ccc(-c2noc([C@H](C)NC(=O)C3CCCCC3)n2)cc1	4998271	HTDLJMAQWMHXJV-ZDUSSCGKSA-N	313.401	3.803	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2cccc(OC)c2)cc1	10119484	SHCBPXAFVMJUIZ-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
O=C(c1ccc(CN2CCCCC2)cc1)N1CCc2ccccc21	10449408	UCPOSIKPOIFHNW-UHFFFAOYSA-N	320.436	3.875	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)Nc1cccc(C(=O)O)c1	13325358	WBDANMKSQFKEHI-UHFFFAOYSA-N	320.732	3.691	0	50	DHAA	
O=C(COc1ccccc1)Nc1cc(C(F)(F)F)ccc1F	13325845	AXWOZQKWKQJLCP-UHFFFAOYSA-N	313.250	3.862	0	50	DHAA	
COc1ccc(OC)c(NC(=O)N2CCC[C@@H]2c2ccco2)c1	15837844	PTDKQBGXOZQJLA-CQSZACIVSA-N	316.357	3.666	0	50	DHAA	
Cc1cccc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1	36621106	ZUFGSCXDLBTTQG-QGZVFWFLSA-N	319.401	3.660	0	50	DHAA	
Cc1ccc([C@H]2CC(=O)Nc3c2c(C2CC2)nn3C)c(C)c1F	65530489	DAJHOBNGQMIZJX-CYBMUJFWSA-N	313.376	3.528	0	50	DHAA	
COCC1(CNc2cc(C(C)C)nc3cc(C)nn23)CCCC1	72479785	NHJBQZAYGVRLDO-UHFFFAOYSA-N	316.449	3.780	0	50	DHAA	
c1cc2c3c([nH]c2cc1-c1nc([C@H]2CCOC2)no1)CCCC3	96179547	KOPAVRFXWGVZQA-LBPRGKRZSA-N	309.369	3.601	0	50	DHAA	
Clc1ccc(C2=C[C@H](c3ccccc3)n3ncnc3N2)cc1	100053156	XQCBSWNGIVJXJY-MRXNPFEDSA-N	308.772	3.988	0	50	DHAA	
CCOC[C@@H]1CCCN(Cc2nc3ccc(OC)cc3s2)C1	187040186	SWLXMBYKEWEPLB-CYBMUJFWSA-N	320.458	3.553	0	50	DHAA	
Cc1cc2cc(C(=O)N3CCC[C@@H]3c3ncc[nH]3)oc2cc1C	239667836	BRRSQDHBOUZSKE-CQSZACIVSA-N	309.369	3.750	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc2c1OC(C)(C)C2)c1ccncc1	252500522	SXEUUEVSMZBKRH-GFCCVEGCSA-N	311.385	3.678	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2F)N(C(=O)CC[C@H]2CCCO2)C1	252672744	QLNAOJXDGHHHHO-CKEIUWERSA-N	305.393	3.694	0	50	DHAA	
CC(C)(c1ccccc1)C1(NC(=O)CCc2ccccn2)CC1	456812778	NSQKFECJJKGDAI-UHFFFAOYSA-N	308.425	3.641	0	50	DHAA	
Oc1ccccc1-c1cc(-c2ccc(-c3cncnc3)cc2)[nH]n1	534647218	GJQGHIMCLLXVLL-UHFFFAOYSA-N	314.348	3.906	0	50	DHAA	
C[C@@H](c1ccc(-c2nc(C(=O)O)cs2)cc1)N1CCCC1	534648003	ILEBAWASJGVXLC-NSHDSACASA-N	302.399	3.665	0	50	DHAA	
CCCOc1ccccc1-c1nnc(NC[C@@H]2CCCCO2)o1	1772711010	VKZZCXOLAQXZIV-ZDUSSCGKSA-N	317.389	3.506	0	50	DHAA	
COc1cc2nc(C=Cc3cncs3)sc2cc1OC	1857528538	DOBJFLJYNDGWDF-UHFFFAOYSA-N	304.396	3.940	0	50	DHAA	
CN1CCc2ccc(NCc3cccc4cccnc34)cc2C1	2325774343	OKBQWWDQVGCDMA-UHFFFAOYSA-N	303.409	3.835	0	50	DHAA	
COc1ccc(CNC(=O)/C=C/c2cccc(Cl)c2)cc1	475386	RDGDYCPOCJJPIG-JXMROGBWSA-N	301.773	3.678	0	50	DHAA	
COc1ccc(CNCCc2c[nH]c3ccccc23)c(OC)c1C	2110463	DASAVKVTDCTWDV-UHFFFAOYSA-N	324.424	3.826	0	50	DHAA	biogenic
OCc1cn(-c2ccccc2Cl)nc1-c1ccc(F)cc1	2544986	JXOBJJHUEPMDOI-UHFFFAOYSA-N	302.736	3.824	0	50	DHAA	
COc1cccc(OC)c1OCCOc1ccccc1Cl	2984897	MBUDLGABMBCDAT-UHFFFAOYSA-N	308.761	3.815	0	50	DHAA	
COc1ccccc1CNC(=O)N/C=C/c1ccc(Cl)cc1	3105711	HCZDXGMSNFPFFC-ZHACJKMWSA-N	316.788	3.819	0	50	DHAA	
O=S(=O)(Nc1ccc(F)cc1)c1cc(Cl)ccc1Cl	4010739	QNXMSIXPESBJCL-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
COc1ccc(CCNC2C3CC4CC(C3)CC2C4)cc1OC	4989393	YCXOWSDLKKONAS-UHFFFAOYSA-N	315.457	3.661	0	50	DHAA	
c1coc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccncc2)c1	5572450	KPBADAPVRFGZPS-LPHOPBHVSA-N	317.348	3.917	0	50	DHAA	
Fc1ccc(-n2nnnc2Cc2ccc(Cl)cc2Cl)cc1	10338343	UORRZRFQKQQHMF-UHFFFAOYSA-N	323.158	3.699	0	50	DHAA	
COc1ccccc1CCNC(=O)Nc1cccc(SC)c1	13320118	UZDDFSPLWNSHEZ-UHFFFAOYSA-N	316.426	3.781	0	50	DHAA	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3	13815791	JEKMKNDURXDJAD-UFUHNIBOSA-N	314.425	3.720	0	50	DHAA	biogenic,in-vitro
COc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1	19831375	SJYMEGAUCQEVAB-JXMROGBWSA-N	322.452	3.526	0	50	DHAA	
Fc1ccc([C@@]2(c3noc(C4=CCCCC4)n3)CCOC2)cc1	23231817	NTEGEVOYXHYSOX-GOSISDBHSA-N	314.360	3.873	0	50	DHAA	
Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)[nH]n1	55370017	BMJIAVJNQOTUAK-SFHVURJKSA-N	322.412	3.595	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1	65365616	IIYKWQPRUCWTQZ-UHFFFAOYSA-N	324.424	3.720	0	50	DHAA	
FC(F)(F)[C@H]1CN(c2ccc3cc(Cl)ccc3n2)CCO1	71762136	GICGGQCPRKCTHB-GFCCVEGCSA-N	316.710	3.656	0	50	DHAA	
COc1cc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)ccn1	77378389	VEHTZDDWEQAFTK-MRXNPFEDSA-N	314.360	3.597	0	50	DHAA	
O=C(NCc1ccc(F)c(F)c1)c1ccc([C@@H]2CCCO2)s1	91781608	BESOHEFKJMUDTO-ZDUSSCGKSA-N	323.364	3.808	0	50	DHAA	
COc1ccc(CC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1	100802479	GBRCEHJRYNZBFN-BEFAXECRSA-N	301.430	3.665	0	50	DHAA	
Cc1onc(-c2ccc(Cl)c(Br)c2)c1C(=O)O	137264088	HQSHPERMWYNWJW-UHFFFAOYSA-N	316.538	3.764	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N1CCCC[C@@H](C)C1	187800687	PSOKNXVNNOWTQM-CQSZACIVSA-N	312.417	3.835	0	50	DHAA	
O=C(Nc1ccncc1F)C1(c2ccc(C(F)(F)F)cc2)CC1	189642387	RPGNOJOGOPYQKN-UHFFFAOYSA-N	324.277	3.910	0	50	DHAA	
CCCN(C(=O)c1ccccc1NCC[C@@H]1CCCO1)C(C)C	189670491	MIRJXUNKTZAABF-INIZCTEOSA-N	318.461	3.928	0	50	DHAA	
Cc1ccc(F)c(C(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)c1	191431087	YQUBVERIEOFHKN-GFCCVEGCSA-N	315.344	3.650	0	50	DHAA	
CC(C)[C@H]1C=CCN1C(=O)CSc1cn(C)c2ccccc12	215362895	ZUVCEDIADCIQBW-OAHLLOKOSA-N	314.454	3.693	0	50	DHAA	
Cc1ccccc1SCC(=O)NCCc1ccc2[nH]ccc2c1	225659291	BRIXEYODXSEZJX-UHFFFAOYSA-N	324.449	3.927	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@H](C)N[C@H](C)C[C@H]1C[C@H]2CC[C@H]1C2	241774016	RMILTZKIJPFMBX-FGPFUNDFSA-N	303.494	3.772	0	50	DHAA	
O=C(NCCC[C@H]1CCOC1)c1cc(Cl)cc(Cl)c1	244884287	YJBVQSILBLZARD-JTQLQIEISA-N	302.201	3.540	0	50	DHAA	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@H](C)c1ccc(F)cc1F	247927964	JBTLARYYYPTLPW-OCBCSQNSSA-N	322.399	3.501	0	50	DHAA	
Cc1csc(CNC(=O)Nc2ccc(C3CC3)c(F)c2)n1	252488756	IYBZXTIYEXBDQJ-UHFFFAOYSA-N	305.378	3.790	0	50	DHAA	
Cc1csc([C@H](C)CNc2nc3ccccc3cc2CO)n1	273213596	HCUMWWDVIHEMMQ-LLVKDONJSA-N	313.426	3.708	0	50	DHAA	
Cc1nc(N[C@@H](C)c2nnc(C)s2)c2c(C)csc2n1	274645858	BYAJAWOVXNDDGM-ZETCQYMHSA-N	305.432	3.641	0	50	DHAA	
O=C(NC1CCC(F)(F)CC1)c1sccc1Br	341535796	YXGCTYNXWDCGNW-UHFFFAOYSA-N	324.190	3.818	0	50	DHAA	
C[C@H](CCC(=O)N(C)Cc1ccccc1Cl)N1CCCC1	426507837	GHYCJWIYCNOIFH-CQSZACIVSA-N	308.853	3.563	0	50	DHAA	
FC1(F)CC[C@@H](Cc2nc(Cc3ccc4n[nH]cc4c3)no2)C1	606443991	SWXUINBRQLTLEL-NSHDSACASA-N	318.327	3.515	0	50	DHAA	
C[C@H](CNc1ccc(C(F)(F)F)nn1)c1nc2ccccc2o1	767251297	RTATWJDHNUDRGH-SECBINFHSA-N	322.290	3.852	0	50	DHAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C1CSCCSC1	1506407608	JGPZODJWBIQYSN-UHFFFAOYSA-N	310.463	3.587	0	50	DHAA	
COc1ccc(CN2CCC[C@]3(CCC[C@H]3OC)C2)c(C)c1	1704300756	ZAWPPYLHNBXSCA-RTBURBONSA-N	303.446	3.785	0	50	DHAA	
COc1ccc2c(N3CC[C@@H]4[C@@H](C3)C4(F)F)cc(C)nc2c1	1875294691	MZSXYHOEJNOMOO-ZIAGYGMSSA-N	304.340	3.643	0	50	DHAA	
CCc1cc(C(=O)COc2ccc(Cl)cc2)c(O)cc1O	308164	SEMWLWJOEPKNLU-UHFFFAOYSA-N	306.745	3.575	0	50	DHAA	
O=C(Oc1ccc(I)cc1)c1ccccc1	360758	YAHSINAVCDIIEJ-UHFFFAOYSA-N	324.117	3.510	0	50	DHAA	
COc1cc(C(=O)Oc2cc(C)ccc2C)cc(OC)c1OC	384145	YUCCQUYWKFGSLO-UHFFFAOYSA-N	316.353	3.548	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)cc1)c1ccc(Cl)cc1	443349	ZEFNDSCIHVIEOK-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
Clc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1	526940	VXWLVHXXMBZFTD-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1	2748131	GIAFTISPBHGTKY-UHFFFAOYSA-N	318.376	3.803	0	50	DHAA	
CC1CCN(CCOCCOc2cccc(C(C)C)c2)CC1	2957515	ZAHRMPXTRVSBKN-UHFFFAOYSA-N	305.462	3.937	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)O)cc1C	4649223	PMUFRUHTHYQHBO-UHFFFAOYSA-N	303.745	3.907	0	50	DHAA	
CC[C@@H](C)CC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1	11786327	MHMXGGWKJSLKOG-RHSMWYFYSA-N	324.424	3.605	0	50	DHAA	
O=C(CC1CCCC1)N1CCC[C@H](Nc2cccc(F)c2)C1	12579834	RFFSQGPYUQWLHK-KRWDZBQOSA-N	304.409	3.809	0	50	DHAA	
CCc1cccc2c(C(=O)C(=O)Nc3ccc(OC)cc3)c[nH]c12	16489873	NQVCIRYBPCBCDO-UHFFFAOYSA-N	322.364	3.560	0	50	DHAA	
O=c1cc(-c2ccc(Br)cc2)sc(=S)[nH]1	18121874	KDUUJKNVUZRQLM-UHFFFAOYSA-N	300.202	3.595	0	50	DHAA	
C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4cccc(F)c4)cn1c23	33089085	QGFGVBFOQBPJEJ-NSHDSACASA-N	322.339	3.510	0	50	DHAA	
c1ccc(CC[C@@H]2c3nc[nH]c3CCN2Cc2cccnc2)cc1	67713128	IZPSSTBTYCEUOK-LJQANCHMSA-N	318.424	3.537	0	50	DHAA	
CSc1cccc(CN(C)C(=O)c2cc(C(C)C)no2)c1	91305037	BUVPDVKXWMLINM-UHFFFAOYSA-N	304.415	3.792	0	50	DHAA	
c1cn(CC2CCC2)c([C@H]2CCCN(Cc3cscn3)C2)n1	95357168	NIHOVAFASPBARA-HNNXBMFYSA-N	316.474	3.519	0	50	DHAA	
O=C(c1ccccc1)[C@H]1CCC[C@@H](C(=O)c2ccccc2)C1=O	100661316	RVBGQHCKEMNVJQ-CALCHBBNSA-N	306.361	3.738	0	50	DHAA	
Cc1cc(CNC(=O)N2CCC[C@H]2c2ccccc2Cl)on1	141614393	IRPIZYKJTYAIDN-HNNXBMFYSA-N	319.792	3.683	0	50	DHAA	
Cc1ccccc1NC(=O)/C=C/c1ccc(OCCN(C)C)cc1	170600401	KNVIRASOVJZWID-JLHYYAGUSA-N	324.424	3.587	0	50	DHAA	
Cc1nnc([C@@H](C)Nc2cc(C)n(-c3ccccc3Cl)n2)o1	188620724	DRWLPPWBXDLVEX-SNVBAGLBSA-N	317.780	3.699	0	50	DHAA	
CC[C@@H]1Cc2ccccc2CN1C(=O)Cc1cccc(COC)c1	189134697	IDOLITRNIZGPAZ-HXUWFJFHSA-N	323.436	3.739	0	50	DHAA	
Cc1nc2ccc(C(=O)NCCCc3ccco3)cc2s1	215836189	CXRXKEYLIUIGER-UHFFFAOYSA-N	300.383	3.560	0	50	DHAA	
CC[C@@H](NC(=O)c1cc2ccccc2n1C)c1cc(C)ccn1	220508886	CXGQCXOJJXESBJ-OAHLLOKOSA-N	307.397	3.763	0	50	DHAA	
Cc1ccc2ncc(C(=O)N(C)Cc3ccccc3)c(O)c2c1	225578615	KYVFXRNPBMFXIA-UHFFFAOYSA-N	306.365	3.521	0	50	DHAA	
O=C(c1csc(Cl)c1)N1CCC(c2nccs2)CC1	239762510	CLSHBIAYGXOBEP-UHFFFAOYSA-N	312.847	3.878	0	50	DHAA	
O=C(CCC1CCCCC1)Nc1ccc(-c2nc[nH]n2)cc1F	253430026	HUYSDCWUPJYYKE-UHFFFAOYSA-N	316.380	3.910	0	50	DHAA	
Cc1n[nH]c(C)c1NC(=O)C[C@@H](c1ccsc1)n1cccc1	263588548	VPJGKZZBIYJQPH-AWEZNQCLSA-N	314.414	3.508	0	50	DHAA	
Cc1cnccc1C(=O)N[C@H]1CC2(CCCC2)Oc2ccccc21	299763783	RUZOAXWRPFHZKX-KRWDZBQOSA-N	322.408	3.956	0	50	DHAA	
Fc1ccc2nc(CN3CCC[C@H](C[C@H]4CCOC4)C3)oc2c1	371447862	OSLAVLMPARBOCI-ZIAGYGMSSA-N	318.392	3.606	0	50	DHAA	
CN(C(=O)CCc1cnccn1)[C@H]1CCCC[C@H]1c1ccccc1	667849960	OVIDMJGBVADUAP-OALUTQOASA-N	323.440	3.594	0	50	DHAA	
CCC[C@@]1(CO)CCN(C(=O)CC(C)(C)c2ccc(C)cc2)C1	952846123	FLHVXSPNXMWZLI-HXUWFJFHSA-N	317.473	3.674	0	50	DHAA	
O=C(Cc1ccc(F)c(F)c1)Nc1cccc(-c2cnc[nH]2)c1	952971954	GYFYGTIYAMZSPX-UHFFFAOYSA-N	313.307	3.536	0	50	DHAA	
Cc1cc(NC(=O)c2ccc(F)c(F)c2)n([C@H](C)C2CC2)n1	1529099556	BSQFSLICELATDU-SNVBAGLBSA-N	305.328	3.693	0	50	DHAA	
O=C(CCCc1ccccn1)Nc1cnc2c(F)cccc2c1	1616938432	FYRZQLVIEOIFLA-UHFFFAOYSA-N	309.344	3.730	0	50	DHAA	
C[C@@H](Cc1ccc(Cl)s1)NCc1cc2ccccn2n1	2325859233	RRAXEYGNHBFHMM-NSHDSACASA-N	305.834	3.770	0	50	DHAA	
CC1(C)CC(=O)c2sc(NC(=O)c3cccs3)nc2C1	281042	RPDVHHLKHNIXSL-UHFFFAOYSA-N	306.412	3.612	0	50	DHAA	
O=C(/C=C/c1ccc(Br)o1)OCc1ccccc1	310821	LMTSVBLXIGUTGJ-VQHVLOKHSA-N	307.143	3.799	0	50	DHAA	
CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)CC(C)C)c1	359625	WIEIOFIFNWIXNN-NSHDSACASA-N	308.447	3.765	0	50	DHAA	
CC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12	807221	IBULYRRBUPBFRH-UHFFFAOYSA-N	312.413	3.683	0	50	DHAA	
Cc1ccc(N[C@@H]2SC(=O)N(Cc3ccccc3)C2=O)cc1	1162648	UFSXKNGGDZSKEP-OAHLLOKOSA-N	312.394	3.629	0	50	DHAA	
O=C(O)CCCCCCCCC(=O)CCCCCC(=O)O	4822900	XSQOGFCMYYLNSA-UHFFFAOYSA-N	300.395	3.796	0	50	DHAA	
CC(=O)Oc1ccc(-c2csc(NCc3ccco3)n2)cc1	5064043	MPJXOLGVKRUCOX-UHFFFAOYSA-N	314.366	3.941	0	50	DHAA	
CC[C@@H]1CCc2c(sc(N)c2C(=O)NCc2ccccc2)C1	6119472	IMIROUDBLMXGHT-GFCCVEGCSA-N	314.454	3.775	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN3Cc3c(C)noc3C)[nH]c2c1	19840401	CPPZOHQPNCBKBK-KRWDZBQOSA-N	310.401	3.813	0	50	DHAA	
COC(=O)c1cc(Br)ccc1OCc1ccccc1	39951696	AXWGWAJAENITOC-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
CCc1ncc(C(=O)N(Cc2sccc2C)[C@@H](C)CC)cn1	55271783	QDISJEDKUJOJPW-ZDUSSCGKSA-N	317.458	3.850	0	50	DHAA	
CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@@H](F)c1ccccc1	72435827	CHFVVVZGEYQPJJ-SFHVURJKSA-N	323.371	3.542	0	50	DHAA	
O=C(/C=C\NCc1ccccc1)c1ccc(Br)cc1	142347167	AZVCZMKKRJOQTC-KHPPLWFESA-N	316.198	3.935	0	50	DHAA	
O=C(Nc1c[nH]nc1-c1ccccn1)c1csc2ccccc12	157363910	NLNOBPDONRQNCC-UHFFFAOYSA-N	320.377	3.939	0	50	DHAA	
CC(C)C[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169817211	SFWOBZUKRWOLNC-UHFFFAOYSA-N	316.520	3.813	0	50	DHAA	
Cc1ccc(F)c(C(=O)N[C@H](C)Cc2cccnc2)c1Cl	221439499	MJMXEBKZCJFWMM-LLVKDONJSA-N	306.768	3.544	0	50	DHAA	
Cc1nc(S[C@H](C)C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc1C	225444968	VJEBWKZLZIGUJD-KLLKFSIISA-N	322.474	3.713	0	50	DHAA	
CC(C)c1ccc([C@H](C)N2CCO[C@@H](C(=O)C3CC3)C2)cc1	241684854	QFTINGOVVRYVEE-KBXCAEBGSA-N	301.430	3.551	0	50	DHAA	
Cc1ccc2nc(CN(C)CCc3scnc3C)[nH]c2c1C	244899667	ZNORNFCJGCSWCV-UHFFFAOYSA-N	314.458	3.619	0	50	DHAA	
CCc1ccc(NC(=O)c2cccc(Cn3ccnc3)c2)cc1	339927875	ISOHRWOMLOXFAF-UHFFFAOYSA-N	305.381	3.746	0	50	DHAA	
CC[C@@H](C(=O)Nc1c[nH]nc1-c1nccs1)c1ccccc1	344531920	ZQAVADUENABJDH-GFCCVEGCSA-N	312.398	3.666	0	50	DHAA	
Cc1ccc(-c2nc(CCNc3nc[nH]c4nccc3-4)co2)cc1	363015132	VOYDZFGLOVSBHA-UHFFFAOYSA-N	319.368	3.528	0	50	DHAA	
COc1ccc2oc([C@@H](C)NCc3cnc(C)o3)c(C)c2c1	414192639	STZQQIAYCXOZHA-LLVKDONJSA-N	300.358	3.897	0	50	DHAA	
Cc1ccc(CCCNC(=O)N(C)CC[C@H]2CCCCO2)cc1	426486152	ZTEHUBGWQBKPSX-GOSISDBHSA-N	318.461	3.528	0	50	DHAA	
Cc1nc2ncc(-c3ccc([C@H](C)N4CCCCC4)cc3)cn2n1	426643032	ROGUVSIBYNYXQL-AWEZNQCLSA-N	321.428	3.647	0	50	DHAA	
C[C@@]1(NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)CC=CCC1	458336450	MCYSYXYLQGPQTO-OAHLLOKOSA-N	323.318	3.582	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2cccc(OC(C)C)n2)cc1C	622671652	XJDLUUTZQIVKHH-UHFFFAOYSA-N	312.413	3.758	0	50	DHAA	
CCCC[C@H](NS(=O)(=O)c1cc(C)cs1)c1cccnc1	670457163	QOEYJKWHIAZPMA-AWEZNQCLSA-N	324.471	3.661	0	50	DHAA	
COc1ccc(CN(C)[C@@H](C)Cc2cc(C)ccn2)cc1F	824721378	NKSPOUFEECICNE-AWEZNQCLSA-N	302.393	3.601	0	50	DHAA	
CC[C@@H](CSC)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1	884256584	DXDCHCYCEISSMP-GVXVVHGQSA-N	324.412	3.502	0	50	DHAA	
C[C@@H](NC[C@H]1CCCc2ccc(C(=O)O)cc21)c1ccccn1	901874240	XSOWOSBEQPGJCH-CZUORRHYSA-N	310.397	3.551	0	50	DHAA	
CN(Cc1ccc2cc[nH]c2c1)C(=O)[C@@H]1Cc2ccc(F)cc21	1132687352	TYCSCIGKFNBTQA-QGZVFWFLSA-N	308.356	3.605	0	50	DHAA	
Cc1nc([C@H](C)N(C)C(=O)CCc2c(C)noc2C)c(C)s1	1506407648	XUDHIHXQLQJUMD-JTQLQIEISA-N	321.446	3.517	0	50	DHAA	
Cc1cc(C(=O)N(C/C=C/c2ccccc2)C2CC2)c(O)nc1C	1506427541	KLLXMZBQDKLKOK-RMKNXTFCSA-N	322.408	3.722	0	50	DHAA	
Cn1c(N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)nc2cnccc21	1875269367	FGINTBTXIPPPIP-CYBMUJFWSA-N	324.350	3.527	0	50	DHAA	
Cc1ccc(C(=O)NCc2cccnc2)cc1-c1ccccc1	1875342461	SGXPEMMKHOPZLZ-UHFFFAOYSA-N	302.377	3.987	0	50	DHAA	
Cc1cnsc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1	1875356358	IYEXLZLVEUZRBS-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
CC(F)(F)CC1CN(C(=O)c2cc3c(s2)CC(C)(C)C3)C1	2325791017	JQDJZUFERSMKPC-UHFFFAOYSA-N	313.413	3.990	0	50	DHAA	
O=C(Nc1cnc2ccsc2c1)[C@@H]1CCOc2ccccc21	2325868966	SHFZZTYAPVAUNF-CYBMUJFWSA-N	310.378	3.801	0	50	DHAA	
Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1	9308	BAAILVWEAXFTSF-UHFFFAOYSA-N	306.115	3.669	0	50	DHAA	in-vivo
CCOC(=O)c1ccc(NC(=O)c2cc3ccccc3o2)cc1	48085	ZBTPPOVWADKSEA-UHFFFAOYSA-N	309.321	3.862	0	50	DHAA	
C[C@@H](Cc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1	212339	SELAEFIBKVXVGK-HNNXBMFYSA-N	316.395	3.718	0	50	DHAA	
c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1	381998	FTIJNRLFGFYJME-UHFFFAOYSA-N	322.437	3.532	0	50	DHAA	
Cc1cc(=O)oc2c1c(C)nn2-c1cccc(C(F)(F)F)c1	444405	AXYQZBJOEOMXEW-UHFFFAOYSA-N	308.259	3.614	0	50	DHAA	
CCCn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21	572349	VARMRXXNNILWPS-OAHLLOKOSA-N	319.408	3.967	0	50	DHAA	
O=C(CSc1ccc2ccccc2n1)c1ccc2c(c1)OCO2	619122	RENRJWATKGLJOL-UHFFFAOYSA-N	323.373	3.939	0	50	DHAA	
OC(/C=C/CN1CCCCC1)(c1ccccc1)c1ccccc1	1158769	ZOVDFMBYOLTYRD-XNTDXEJSSA-N	307.437	3.965	0	50	DHAA	
CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1cc(C)on1	13331827	PGRQYGDTLZOMPY-ZDUSSCGKSA-N	308.765	3.741	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)on2)c(C)c1	13331828	IASLISWKLOANPI-UHFFFAOYSA-N	302.374	3.606	0	50	DHAA	
CSCCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1	15069149	LOJKGSBIRTXSNH-KRWDZBQOSA-N	320.502	3.966	0	50	DHAA	
OCCSCc1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1	20568955	JFIBFITVFVKWRI-UHFFFAOYSA-N	310.422	3.969	0	50	DHAA	
CCc1nc2ccccc2n1C[C@H](O)COc1cc(C)cc(C)c1	31903627	AHAMLUYPIXUYLT-INIZCTEOSA-N	324.424	3.655	0	50	DHAA	
Cc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1	55543335	JXPSRFWMIRIYBQ-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
CC(C)Cc1ncc2c(n1)CN(c1ncccc1C(F)(F)F)C2	67725724	YITVXMTUYOMFCJ-UHFFFAOYSA-N	322.334	3.609	0	50	DHAA	
CCN1CC[C@@H](N(C(=O)Nc2ccccc2)c2ccccc2)C1	71769281	KRDBFLFYOFKQKD-GOSISDBHSA-N	309.413	3.819	0	50	DHAA	
c1ccc(C2CN(Cc3ccc([C@@H]4CCCO4)s3)C2)nc1	72146155	QIHDCRUJWNLUKL-INIZCTEOSA-N	300.427	3.594	0	50	DHAA	
CCc1n[nH]cc1C(=O)N1CCCC[C@H]1CCc1cccs1	77539893	DHXJGKRBHHSDRJ-ZDUSSCGKSA-N	317.458	3.661	0	50	DHAA	
Fc1ccc2c(NCc3ccccc3-n3ccnc3)ncnc2c1	91468902	QUAJRNXOMDZNRB-UHFFFAOYSA-N	319.343	3.567	0	50	DHAA	
CCCc1nc(C(=O)N2CCCC[C@H]2c2cc(C)on2)cs1	91915051	MBOVTUGPCJIGEI-AWEZNQCLSA-N	319.430	3.759	0	50	DHAA	
CN(C)c1ccc(CN2CCCC[C@H]2CCc2ccccn2)cn1	216335743	MZVGYCPKNXLDOG-IBGZPJMESA-N	324.472	3.530	0	50	DHAA	
CC(C)(C)OC(=O)N1CCCc2ccc(Br)nc21	238094453	ZXLYARHQBXPHOR-UHFFFAOYSA-N	313.195	3.532	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)NCC(C)(C)C[C@H](C)O	252512131	NAEPIJMVZPNQQA-PMPSAXMXSA-N	312.498	3.640	0	50	DHAA	
CC[C@@H](NC(=O)N1CCC[C@@](C)(OC)CC1)c1cccs1	253429071	OJILGRGIYHEQAJ-CZUORRHYSA-N	310.463	3.800	0	50	DHAA	
CC(C)(C)C(=O)CCCc1nc(COc2ccccc2)no1	295764122	BCRINXHDZXBEMF-UHFFFAOYSA-N	302.374	3.587	0	50	DHAA	
CN(C(=O)c1cccc2ccsc12)[C@H](CO)CC(C)(C)C	456425112	AAVWKAVRSGWUEI-ZDUSSCGKSA-N	305.443	3.770	0	50	DHAA	
Cc1nc(C(C)C)oc1C(=O)N1Cc2ccccc2O[C@H](C)C1	647044382	YIKKYFVXSIASEV-GFCCVEGCSA-N	314.385	3.530	0	50	DHAA	
COc1cccc([C@@H]2CCN(Cc3ccc(Cl)o3)C2)c1OC	824521390	SZVCRXFOQJTYED-GFCCVEGCSA-N	321.804	3.940	0	50	DHAA	
COc1ccccc1-c1cc(C(C)(C)C)nc(-c2ncccn2)n1	824834823	MNOJTGFYKUYITG-UHFFFAOYSA-N	320.396	3.907	0	50	DHAA	
C[C@@H](Oc1cccc(Br)c1)c1nnc2n1CCCC2	863967148	GJJUFMRPJZATHA-SNVBAGLBSA-N	322.206	3.517	0	50	DHAA	
CCC[C@@H](C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1	952963359	PIXTVCIPKJJNSQ-HNNXBMFYSA-N	314.385	3.629	0	50	DHAA	
COC1CCN(C(=O)N[C@H]2C[C@@H](C(C)C)c3ccccc32)CC1	1313142338	QTJOFNZSGIEOPR-ROUUACIJSA-N	316.445	3.691	0	50	DHAA	
Cc1nc2c(NC(=O)c3cccc4ccncc34)cccc2o1	1436243649	YKXGHHVLWRTGLY-UHFFFAOYSA-N	303.321	3.937	0	50	DHAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)c1cccc(O)n1	1506420941	DYSIAPKAVGQSTK-UHFFFAOYSA-N	318.804	3.883	0	50	DHAA	
CC(C)[C@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1cccnc1	1875270240	YQDNZUZKIYDWSU-OALUTQOASA-N	323.440	3.805	0	50	DHAA	
c1coc([C@@H]2N(c3nccc4cnccc34)CC23CCOCC3)c1	1875404860	YJZYNDATEYFWTE-KRWDZBQOSA-N	321.380	3.581	0	50	DHAA	
CCC[C@@H](NCC(=O)NCc1ccccc1C)C1CCCCC1	2325841752	FNJOLOWGQCIJJW-LJQANCHMSA-N	316.489	3.950	0	50	DHAA	
Cc1cn2cc(-c3ccc(C(F)(F)CN)cc3)cc(C)c2n1	2325858974	IWALKJDJILETBH-UHFFFAOYSA-N	301.340	3.669	0	50	DHAA	
CCC1(CC)CC(NC(=O)[C@H]2Cc3c(F)cc(C)cc3N2)C1	2325863656	RGRORAQWIQCYPD-MRXNPFEDSA-N	304.409	3.556	0	50	DHAA	
FC(F)(F)CCN1CCN=C1NCc1ccc2ccccc2c1	2325864636	URLZAFQKFABXSS-UHFFFAOYSA-N	321.346	3.553	0	50	DHAA	
Cc1ccnc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)c1	268691	LDLNDOARAICSIG-UHFFFAOYSA-N	311.385	3.627	0	50	DHAA	
Cc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)c(C)c1	425614	QSXITEMSVQUYHF-UHFFFAOYSA-N	319.368	3.637	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)/C=C/c1ccc(C)cc1	460485	HJRPAEQICQXOGR-OUKQBFOZSA-N	309.365	3.824	0	50	DHAA	
O=C1c2cccnc2C(=O)N1c1ccccc1-c1ccccc1	462616	OPXDJFHAXFVCDS-UHFFFAOYSA-N	300.317	3.549	0	50	DHAA	
Cc1c(C(=O)N2CCc3ccccc32)oc2c1C(=O)CC(C)(C)C2	613379	CISKEPHUMGOMPO-UHFFFAOYSA-N	323.392	3.946	0	50	DHAA	
C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1	616012	ANGJFFCVXZGNOQ-NSHDSACASA-N	320.186	3.855	0	50	DHAA	
COc1c(Cl)cc(C(=O)Nc2cc(C)on2)cc1Cl	1067051	HHMXQMFNMVGPKG-UHFFFAOYSA-N	301.129	3.551	0	50	DHAA	
CCSc1ncc(Cl)c(C(=O)Nc2ccccc2OC)n1	2885171	AQCFQZXPZQNIOW-UHFFFAOYSA-N	323.805	3.503	0	50	DHAA	
COc1ccc(C=O)cc1COc1ccc(Br)cc1	4237599	SQVKQDINPBJMDM-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
COc1cc(/C=C2\Oc3ccccc3[C@H]2O)cc(Cl)c1OC	4833158	FHJUQYSTCYICHA-WPMUKRGUSA-N	318.756	3.824	0	50	DHAA	
Fc1cccc(Cl)c1CSc1nnc([C@@H]2CCCN2)o1	5201286	IPGRASLNPAJUSV-NSHDSACASA-N	313.785	3.579	0	50	DHAA	
CCc1cc2c(=O)c(Oc3ccccc3F)coc2cc1O	6519579	FTBMYCXWONENFQ-UHFFFAOYSA-N	300.285	3.992	0	50	DHAA	
CCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1	6715794	CWQSIIVKNQRNQA-UHFFFAOYSA-N	309.413	3.603	0	50	DHAA	
COc1ccc(OC)c([C@H](C)NC(=O)Nc2ccccc2)c1	6731995	SLTQXWMJXJLGRE-LBPRGKRZSA-N	300.358	3.587	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2nc(CCC(C)C)no2)c(C)s1	19882595	OXDSLFGRZWQAII-NSHDSACASA-N	322.478	3.925	0	50	DHAA	
O=C1C[C@@H](c2nc(-c3ccc(C4CCCCC4)cc3)c[nH]2)CN1	20707591	HLSFCLLRPZFPRD-MRXNPFEDSA-N	309.413	3.728	0	50	DHAA	
COc1ccc(CCNc2ccc(-c3ccccc3)nn2)cc1	20733244	MTHMFIHRWXXJSJ-UHFFFAOYSA-N	305.381	3.807	0	50	DHAA	
Fc1ccc([C@@H](c2ccc(Cl)cc2)N2CCNCC2)c(F)c1	22115524	UNODNQKDSIXHCK-QGZVFWFLSA-N	322.786	3.613	0	50	DHAA	
CCCO[C@H]1CCCN(C2CCN(c3ccccc3F)CC2)C1	32550937	JVJZYKVCMSFXAC-KRWDZBQOSA-N	320.452	3.686	0	50	DHAA	
CC[C@H](C(=O)N1CC=CCC1)n1cc(C(C)=O)c2ccccc21	55108144	KFSAFHDLDIPGIR-QGZVFWFLSA-N	310.397	3.584	0	50	DHAA	
Cc1ccsc1C(=O)[C@H]1CCCN(Cc2cccnc2)C1	55254464	VXKQQDKQKVJLPS-HNNXBMFYSA-N	300.427	3.546	0	50	DHAA	
CCOc1cc(CN(C)Cc2cc[nH]n2)ccc1O[C@@H](C)CC	55270728	YQZCQASBOLVJBW-AWEZNQCLSA-N	317.433	3.618	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)CCc2ccccc2)c2c(C)noc2n1	61722003	RNWGEKPOZWAYRG-LBPRGKRZSA-N	323.396	3.591	0	50	DHAA	
Cc1cnc(C)c(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)n1	71748445	IZWVJPARUZKXNV-QGZVFWFLSA-N	311.429	3.541	0	50	DHAA	
CC[C@@H]1CN(Cc2c(Cl)cncc2Cl)CCN1C(C)C	72133158	QDJBRQSMDNVPSE-GFCCVEGCSA-N	316.276	3.693	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1c[nH]nc1-c1cccc(F)c1	91943586	STHNKKCACPJZCX-HNNXBMFYSA-N	313.376	3.787	0	50	DHAA	
O=C(NCc1ccc2cc[nH]c2c1)c1c[nH]nc1C1CCCCC1	92065904	GKIAGFCKRGCASC-UHFFFAOYSA-N	322.412	3.869	0	50	DHAA	
Cc1ccc(C2=C[C@H](c3cccc(F)c3)n3ncnc3N2)cc1	101193660	MIIKAQAPMKKVIA-QGZVFWFLSA-N	306.344	3.782	0	50	DHAA	
CC(=O)c1csc(C(=O)NC2(c3nccs3)CCCC2)c1	116103358	CJEXMNMJOZTRKO-UHFFFAOYSA-N	320.439	3.607	0	50	DHAA	
Cn1c(SCc2cnc3ccccc3c2)nnc1-c1ccco1	253424002	WGGKHCDYVGGIIR-UHFFFAOYSA-N	322.393	3.916	0	50	DHAA	
C[C@@H](CCc1ccco1)N[C@H]1CCCO[C@@H]1c1ccncc1	275423796	DWBFVEVJVGAWDO-JCGIZDLHSA-N	300.402	3.506	0	50	DHAA	
O=C(c1sccc1Cl)N1CCCCC[C@H]1c1ncon1	286189268	VKMLPZRNFQVHQI-JTQLQIEISA-N	311.794	3.542	0	50	DHAA	
CCC1(CC)CCCN(C(=O)Nc2ccn(C(C)C)n2)CC1	331520976	VDYROHVIBUUUJC-UHFFFAOYSA-N	306.454	4.288	0	50	DHAA	
COc1nc2ccccc2cc1-c1ccc(Cn2ccnc2)cn1	426534412	GTFGTLVUPJVCRL-UHFFFAOYSA-N	316.364	3.550	0	50	DHAA	
Cc1ncc(CNC(=O)N2CCC[C@H]2c2c(C)cccc2C)o1	661309013	LGCBNTYRLIRANP-INIZCTEOSA-N	313.401	3.647	0	50	DHAA	
CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1	677511778	GIYYOBNROJMPHV-UHFFFAOYSA-N	309.345	3.668	0	50	DHAA	
CC1(C)CN(Cc2nccc3c2CCCC3)[C@@H]1c1ccncc1	1119970135	OUFONCDZJQVTFR-LJQANCHMSA-N	307.441	3.939	0	50	DHAA	
CC[C@H]1C=CCN1Cc1cnc(-c2ccccc2OC)s1	1506418464	UAQBONJDGKRMPO-ZDUSSCGKSA-N	300.427	3.969	0	50	DHAA	
C[C@H](CCN(C)Cc1c(Cl)cncc1Cl)N1CCCC1	1506419711	VOVHOYDHORQQOH-GFCCVEGCSA-N	316.276	3.695	0	50	DHAA	
Cc1ccc(Cl)c(-c2nccn2CCc2cnn(C)c2)c1F	1857679086	WMIIJABWUHTSNR-UHFFFAOYSA-N	318.783	3.627	0	50	DHAA	
O=C(CCc1ccsc1)Nc1cc(C2CC2)c(C(=O)O)s1	1875292053	UXSAZOVQKOVNLB-UHFFFAOYSA-N	321.423	3.957	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@@H]3CC34CCC4)[C@@H]2C)cc1F	1875297876	GSTYJJHAWLKZKE-YUELXQCFSA-N	317.404	3.729	0	50	DHAA	
CN(C(=O)C1CCC2(CC1)CC2)[C@H]1CCN(CC2CCCC2)C1	1875334808	FLTDHZIMROMWFR-SFHVURJKSA-N	318.505	3.680	0	50	DHAA	
Cc1cc(C)cc([C@@H](O)CN2CC[C@]3(CCc4ccccc43)C2)c1	1875343995	AXTWIMYUOBWMIX-FCHUYYIVSA-N	321.464	3.927	0	50	DHAA	
O=C(OCCCCn1ccnc1)[C@@H]1CCc2c(Cl)cccc21	2325779697	YDOKIPXNVKYKGP-OAHLLOKOSA-N	318.804	3.590	0	50	DHAA	
Cc1ccc(F)c(-n2cc(-c3cccc4cnccc34)nn2)c1	2325855492	CPTKFSJTJLWBRM-UHFFFAOYSA-N	304.328	3.930	0	50	DHAA	
CCc1cccc(N[C@H]2CCN(Cc3cnn4ccccc34)C2)c1	2325856577	VWBJUXVIFSUQRC-IBGZPJMESA-N	320.440	3.583	0	50	DHAA	
Cc1nnc2n1[C@@H](CC(C)C)CN(c1nccc3ccccc13)C2	2356136131	HTABGZQEUMQDGU-INIZCTEOSA-N	321.428	3.742	0	50	DHAA	
CC(C)OC(=O)c1c(NC(=O)C2CC2)sc2c1CC[C@@H](C)C2	35554	HDHVMFBBCSZRMM-SNVBAGLBSA-N	321.442	3.787	0	50	DHAA	
COc1ccc([C@@H]2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1	36857	CTWYYMJKFSMXJD-HNNXBMFYSA-N	316.397	3.839	0	50	DHAA	
CCOc1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1	205018	DGQHKZBVHIZZKZ-UHFFFAOYSA-N	310.309	3.531	0	50	DHAA	
CCc1c(O)nc(SCc2ccccc2)n([C@@H](C)CC)c1=O	272716	OTKYFTOEOQWZEY-LBPRGKRZSA-N	318.442	3.775	0	50	DHAA	
COc1ccc(NC(=O)CSc2ccc(C)cc2)c(OC)c1	379146	FJWMNZBYQZLTQB-UHFFFAOYSA-N	317.410	3.743	0	50	DHAA	
Cc1c(F)cccc1NC(=O)CSc1nc2ccccc2[nH]1	1016048	PONPASVJWKWBIL-UHFFFAOYSA-N	315.373	3.741	0	50	DHAA	
C[C@@H](NC(=O)c1sc2ccccc2c1Cl)[C@@H]1CCCO1	1054588	ZPOLVNPAJUQHAV-KOLCDFICSA-N	309.818	3.852	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccccc1C(=O)N1CCCC1	1099450	WAPSNSQRLAQDFD-UHFFFAOYSA-N	309.369	3.567	0	50	DHAA	
O=C1C[C@H](c2ccccc2)CN1C(=O)c1cccc2ccccc12	1178711	PJEVIZNPNKNFIL-KRWDZBQOSA-N	315.372	3.996	0	50	DHAA	
CCn1c([C@H]2CC(=O)N(c3ccccc3F)C2)nc2ccccc21	4033424	USLWYPSZNKIMNK-ZDUSSCGKSA-N	323.371	3.716	0	50	DHAA	
CCOc1ccc(OCCOc2ccc(C)cc2OC)cc1	4702066	ZNQBZLKWOMQOPK-UHFFFAOYSA-N	302.370	3.860	0	50	DHAA	
COc1ccc(OC)c(CN2CCCC[C@@H]2c2cccnc2)c1	4982706	DZHDHZJKEMNSCA-GOSISDBHSA-N	312.413	3.826	0	50	DHAA	
CC(C)c1ccc(NC(=S)N[C@@H](C)CN2CCCCC2)cc1	5807924	WAECPGBPGOHGFZ-HNNXBMFYSA-N	319.518	3.971	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)NN3CCCCC3)sc2c1	6413544	UXLSZCPNHYVWIG-UHFFFAOYSA-N	308.834	3.994	0	50	DHAA	
Cc1cc(C)c(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)c(C)c1	6742781	NWZQXEHMRAUYMK-RBUKOAKNSA-N	316.397	3.639	0	50	DHAA	
O=C(c1ccc2[nH]ccc2c1)N1CCC[C@H](Nc2ccccc2)C1	11844479	INUHXBMXNILNBY-SFHVURJKSA-N	319.408	3.885	0	50	DHAA	
Fc1cccc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)c1	11937021	DMUOKMPZYLWWEG-KRWDZBQOSA-N	322.387	3.574	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3s2)C1	13548008	LQSCJGZUZNBIFK-TXEJJXNPSA-N	320.483	3.893	0	50	DHAA	
CCOc1ccc(CN2CCN(C[C@H]3CC=CCC3)CC2)cc1	19359664	CFSBYLBRWKJABK-SFHVURJKSA-N	314.473	3.559	0	50	DHAA	
O[C@@]1(c2cccc3ccccc23)CCN(Cc2ccccc2)C1	19799080	YYEKMBYFVPXXMN-NRFANRHFSA-N	303.405	3.933	0	50	DHAA	
CN1CCN(CCCCCOc2ccc(C(C)(C)C)cc2)CC1	22184704	MWNGYZOYEJFLFT-UHFFFAOYSA-N	318.505	3.781	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)c1cnoc1C1CC1	55035759	OFWMQRXTVNDUCL-UHFFFAOYSA-N	302.378	3.670	0	50	DHAA	
COCc1nn2c3c(cnc2c1-c1ccccc1)CCCCC3	67640737	XKQCXGFOOQNKSC-UHFFFAOYSA-N	307.397	3.812	0	50	DHAA	
CCOc1ccc(N2C(=O)C[C@H]([C@@H](C)c3ccccc3)C2=O)cc1	100548056	SCYNSNREGRUGKA-KBXCAEBGSA-N	323.392	3.769	0	50	DHAA	
CCCCN(CCCC)CCn1c(-c2ccccc2)noc1=N	102197601	MKCRZTPVCCWJOJ-UHFFFAOYSA-N	316.449	3.525	0	50	DHAA	
Cc1nsc(N[C@@H](C(=O)Nc2ccccc2)c2ccccc2)n1	170061323	ZEEGMMNKPIOTFC-OAHLLOKOSA-N	324.409	3.638	0	50	DHAA	
Cc1cc(N[C@@H]2c3ccccc3CCC[C@@H]2C)n2ncnc2n1	170596132	GPBPZMLLCGZLOK-SJCJKPOMSA-N	307.401	3.558	0	50	DHAA	
O=C(NCc1cccc2c1OCO2)c1c(Cl)cccc1Cl	176092579	ABTCIVIWHBNUCV-UHFFFAOYSA-N	324.163	3.652	0	50	DHAA	
Cc1nc(S[C@H](C)C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)oc1C	225444891	VJEBWKZLZIGUJD-IKSZGEOFSA-N	322.474	3.713	0	50	DHAA	
Cc1nc(C(=O)NCC2(c3ccc(F)cc3)CCCC2)cs1	225519371	KMJSPXBMAMGTTR-UHFFFAOYSA-N	318.417	3.832	0	50	DHAA	
Cc1c(C2CC2)nn(-c2ccccc2)c1NC(=O)c1cccnc1	225558788	FAJXCFQPXLYLOA-UHFFFAOYSA-N	318.380	3.705	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1c(F)cccc1Cl	250777930	GKTFTFPKBGNPKZ-KMUNFCNLSA-N	311.784	3.697	0	50	DHAA	
Cc1nn(C)c(Cl)c1[C@@H]1CCCN1[C@H](C)c1cccnc1	257365387	VVDFTDQEXFYOQX-OCCSQVGLSA-N	304.825	3.675	0	50	DHAA	
CSCc1ccc(C(=O)N[C@@H](C)c2nc(C)sc2C)o1	299787979	VCXKKIFXQNXMSG-QMMMGPOBSA-N	310.444	3.707	0	50	DHAA	
CCN(CCOC)C(=O)NC(C)(C)c1cccc2ccccc12	426486011	FMOKJUJYLFAKLQ-UHFFFAOYSA-N	314.429	3.753	0	50	DHAA	
COc1cc(NC(=O)N2CCC[C@H](CCF)C2)c(C)c(OC)c1	667028428	UKRAMJBHAMVKOP-CYBMUJFWSA-N	324.396	3.616	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)C[C@H]2CCCC[C@H]2C)[nH]c1C	1455767663	WUPYTBPDLIZIQT-WQVCFCJDSA-N	303.450	3.906	0	50	DHAA	
Cc1cccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c1OC(F)F	1875245398	YBWJQBHPHGMDRI-AWEZNQCLSA-N	317.335	3.867	0	50	DHAA	
C[C@@H]1c2sccc2CCN1C(=O)Nc1cnc2c(c1)CCC2	1875270036	UCKJHFMSBDMSPM-LLVKDONJSA-N	313.426	3.783	0	50	DHAA	
CC[C@@H]1C[C@H](C(=O)O)N(Cc2cc3cc(Cl)ccc3[nH]2)C1	2325787618	LSSCMXOCVXRBRC-MEBBXXQBSA-N	306.793	3.506	0	50	DHAA	
Cn1c(N2CCC[C@H](c3ccncc3)CC2)nc2c(F)cccc21	2325855830	QNWWPIIISLBOIR-AWEZNQCLSA-N	324.403	3.882	0	50	DHAA	
C[C@@H]1CN(C(=S)Nc2cccc(Cl)c2Cl)C[C@@H](C)O1	610371	LCEPJUAKQLLHMW-RKDXNWHRSA-N	319.257	3.799	0	50	DHAA	
CCN(CC)CCOC(=O)[C@@H](c1cccs1)[C@@H]1C=CCC1	2039595	PAQHBGYZMGCRMG-GDBMZVCRSA-N	307.459	3.683	0	50	DHAA	
COc1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1	2824752	DFNWHFMFZKALTI-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)Nc1ncccn1	6337973	PMRRBWXPCWQMRM-UHFFFAOYSA-N	303.365	3.637	0	50	DHAA	
CCSc1nnc(NC(=O)c2cc3cc(C)ccc3o2)s1	12274826	CDMDZOWPXIOMTE-UHFFFAOYSA-N	319.411	3.957	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)c2nc(C)nc3sccc23)c1	55358577	LGVUZCBMGXZQBO-GFCCVEGCSA-N	312.442	3.771	0	50	DHAA	
Cc1ccc2nc([C@H](C(C)C)N3Cc4ncccc4C3=O)[nH]c2c1	67821118	ACXOESGQVZQNKU-KRWDZBQOSA-N	320.396	3.619	0	50	DHAA	
COC(=O)C[C@H]1C(=O)[C@H]2C[C@H](C2(C)C)[C@@]1(C)Cc1ccccc1	71786463	XTUCBJDEOOIASZ-ASKKUZCQSA-N	314.425	3.660	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)NCc1nc2ccccc2o1	92019526	VKICTYOWJODQPG-UHFFFAOYSA-N	315.398	3.646	0	50	DHAA	
CC1=C(C(=O)N(Cc2ccc([C@@H]3C[C@@H]3C)o2)C2CC2)CCCO1	119290685	XCBVFEBSMVWKIQ-YVEFUNNKSA-N	315.413	3.978	0	50	DHAA	
CCN(C(=O)c1cnn(Cc2ccccc2)c1)c1ccccc1C	132526400	PYMAJGWUMOLSMB-UHFFFAOYSA-N	319.408	3.907	0	50	DHAA	
CCOc1ccc(C2=NN(C(C)=O)[C@@H](c3cccs3)C2)cc1	170614113	OTCKSSZHRXJWFX-MRXNPFEDSA-N	314.410	3.844	0	50	DHAA	
COc1ccccc1N1CCC(Nc2ccc(Cl)cn2)CC1	172807843	GGBIFCVQYGYWDI-UHFFFAOYSA-N	317.820	3.825	0	50	DHAA	
CC(=O)N1c2ccc(F)cc2[C@@H]2OCC[C@H]2[C@H]1c1ccco1	239073259	GUESWBIUECWPCJ-AFAVFJNCSA-N	301.317	3.604	0	50	DHAA	
CCC(C)(C)NC(=O)Nc1ccc2c(c1)CN(CC(F)F)C2	253424606	ILYGPRKENIADQZ-UHFFFAOYSA-N	311.376	3.577	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)[C@H](C)c2cccs2)c1	263183394	HNKXKCKLXOFGOQ-WDEREUQCSA-N	303.383	3.678	0	50	DHAA	
Cc1nc(CN[C@H]2c3ccccc3CC23CCOCC3)cs1	290082460	HBPKBMOGHUSHJE-KRWDZBQOSA-N	314.454	3.635	0	50	DHAA	
CCS[C@H]1CCCCN(C[C@@H](O)c2ccc(Cl)cc2)C1	328592605	NUFZCJROGCCHQF-JKSUJKDBSA-N	313.894	3.981	0	50	DHAA	
C[C@@H](N[C@H](C)c1ccnc(O)c1)c1ccc(OC(F)F)cc1	340450244	PZJVACDAFWAVAI-GHMZBOCLSA-N	308.328	3.800	0	50	DHAA	
CCO[C@H](C)c1ccc(-c2nc3ccccc3n2CCO)cc1	1506400819	GTWBLSZYUSYPGD-CQSZACIVSA-N	310.397	3.793	0	50	DHAA	
CC(C)(O)CCn1ccnc1-c1ccc(-c2ccccn2)cc1	1857666347	WJOZRCDRCUECFW-UHFFFAOYSA-N	307.397	3.773	0	50	DHAA	
CCN1CCC[C@@H](n2ccnc2-c2nc(C(C)C)cs2)C1	1857679872	YRWAHMKYQXQFRB-CYBMUJFWSA-N	304.463	3.787	0	50	DHAA	
C[C@H](CN1CCc2ncncc2C1)c1ccc2ccccc2c1	2325801399	GFLIHBXGROLQEQ-OAHLLOKOSA-N	303.409	3.792	0	50	DHAA	
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1	347718	JIOBORXCOGMHSV-UHFFFAOYSA-N	308.410	3.551	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	621521	SJNFWONSYYVACZ-PRHODGIISA-N	303.189	3.682	0	50	DHAA	
CSc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1	1163430	GBVOWXPFFLDYLX-RVDMUPIBSA-N	310.378	3.506	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)cc1	1440296	BOASXBQTDJERNL-UHFFFAOYSA-N	316.360	3.873	0	50	DHAA	
O=C(O)c1ccc(Cn2nc(C(F)F)cc2C(F)F)cc1	2549570	DGHPTFYMFHGEAJ-UHFFFAOYSA-N	302.227	3.505	0	50	DHAA	in-vitro
COc1ccc(-c2cc(C(=O)O)c3cccc(C)c3n2)cc1OC	2749661	NRLPAVYSIQVPHK-UHFFFAOYSA-N	323.348	3.926	0	50	DHAA	
Cc1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1	3017828	OCWHLSZDUOYRJJ-UHFFFAOYSA-N	317.502	3.642	0	50	DHAA	
Cc1ccccc1CN1CCC(N2C[C@@H](C)C[C@@H](C)C2)CC1	4745692	DJMARARVQRPHAU-CALCHBBNSA-N	300.490	3.937	0	50	DHAA	
CCCCCOc1ccc(C(=O)NCCCCCC(=O)O)cc1	4989555	CBSWOPHFEIKQEF-UHFFFAOYSA-N	321.417	3.630	0	50	DHAA	
COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(OC)ccc3CC[C@@H]12	5004484	BSKWXDWRTACMCC-QRQLOZEOSA-N	302.414	3.879	0	50	DHAA	
O=C(NCc1ccccc1)N1CCC(Cc2ccccc2)CC1	6702692	BOWZZYBIDQOTGX-UHFFFAOYSA-N	308.425	3.851	0	50	DHAA	
COc1ccc([C@H](CC(=O)N2CCCC2)c2ccccc2)cc1	11874320	YAJOPWHIBUNHLV-LJQANCHMSA-N	309.409	3.840	0	50	DHAA	
Cc1oc(-c2ccccc2F)nc1CN1CCCC[C@H]1CCO	15076057	YNVIRZFPGIWCNP-AWEZNQCLSA-N	318.392	3.526	0	50	DHAA	
O=C(c1ccc(-c2cccc(-c3cc[nH]n3)c2)o1)N1CCCCC1	19146420	AXOOESDNOUFQAP-UHFFFAOYSA-N	321.380	3.963	0	50	DHAA	
CSCC[C@H]1c2nc[nH]c2CCN1Cc1ccc(F)c(F)c1	67654864	BCMGQYNFBIGLAR-HNNXBMFYSA-N	323.412	3.540	0	50	DHAA	
CO[C@@H](CNC1CCN(c2ccccc2)CC1)c1cccs1	67868179	CGBLJMSEHRHTPH-KRWDZBQOSA-N	316.470	3.694	0	50	DHAA	
CCc1cc(N[C@@H](C)c2ccc(F)cc2F)n2nccc2n1	72425503	VWCYYPWZFMIGTE-JTQLQIEISA-N	302.328	3.743	0	50	DHAA	
CC(C)C[C@@H](O)C1CCN(Cc2ccc3[nH]ccc3c2)CC1	77525337	UOIXASJWMBDLEN-LJQANCHMSA-N	300.446	3.787	0	50	DHAA	
CC[C@@H]1CN(c2ccccc2)CCN1c1ccnc(C(C)C)n1	170596004	XVHNECZRQZOVPV-MRXNPFEDSA-N	310.445	3.705	0	50	DHAA	
Cc1cc([C@H]2NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1F	170613734	IPVPGLMHMOUGSU-CQSZACIVSA-N	318.735	3.585	0	50	DHAA	
COc1ncc(C)cc1NC(=O)N1CCC[C@@H]1c1ccccc1	174969544	SCLYLTDCFKVCCA-MRXNPFEDSA-N	311.385	3.768	0	50	DHAA	
O=C(Nc1cc2c(cc1Cl)CCC2=O)c1cc(Cl)ccn1	191802783	QGDYQXANPFASGL-UHFFFAOYSA-N	321.163	3.770	0	50	DHAA	
CC[C@H](NC(=O)CCc1ccc(O)cc1)c1nc(C)c(C)s1	223271305	OTTHNOCTBLDING-HNNXBMFYSA-N	318.442	3.666	0	50	DHAA	
COCC[C@H]1CCCCN(C(=O)Cc2ccc(Cl)s2)C1	253397969	HTFORAVXDFQFTR-GFCCVEGCSA-N	315.866	3.609	0	50	DHAA	
CC[C@@H](NC(=O)N1CCC[C@](C)(OC)CC1)c1cccs1	253429069	OJILGRGIYHEQAJ-CJNGLKHVSA-N	310.463	3.800	0	50	DHAA	
CC[C@H](c1ccc(OC)cc1)N(C)Cc1ncc(C)c(O)c1C	253537387	UADMSGVAQHKBLB-GOSISDBHSA-N	314.429	3.996	0	50	DHAA	
FC(F)Oc1ccc(CN2CCC3(CCOCC3)CC2)cc1	284005283	DSPQQJDZWPVQDR-UHFFFAOYSA-N	311.372	3.681	0	50	DHAA	
CC(=O)NC(C)(C)C[C@@H](C)NC1(c2ccc(Cl)cc2)CC1	534670176	OTWDAOOGMNUXJH-GFCCVEGCSA-N	308.853	3.612	0	50	DHAA	
COCCC1CCN(C(=O)N[C@H](C)c2cc(C)ccc2C)CC1	584901588	UBVPAFZGBBLEIE-MRXNPFEDSA-N	318.461	3.823	0	50	DHAA	
N[C@@H](CC(=O)N1CCC[C@H]1CC1CCCC1)c1ccccc1	655528390	INJOZQIMEWIZCA-ROUUACIJSA-N	300.446	3.648	0	50	DHAA	
CCC[C@@](C)(NC(=O)c1ccc(CN(C)C)o1)c1ccccc1	1615610891	QESSQDMGXHFHSO-LJQANCHMSA-N	314.429	3.787	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)CCCc1ccccc1)C2	1704338473	BVXLTIQXCSBURT-UYAOXDASSA-N	315.457	3.817	0	50	DHAA	
Cc1ccoc1CNC(=O)c1cc(Cl)c(O)c(Cl)c1	1875264366	AHDZZYQRLXVKNJ-UHFFFAOYSA-N	300.141	3.530	0	50	DHAA	
C[C@H](NC(=O)c1cc2cnccc2[nH]1)c1cccc(C(F)F)c1	1875354923	TWFYEELWWFIEHQ-JTQLQIEISA-N	315.323	3.992	0	50	DHAA	
C=CC(=O)N(Cc1cnn(C(C)C)c1)c1ccc2nc(C)oc2c1	1875375591	FJZIDWCXDQZWFC-UHFFFAOYSA-N	324.384	3.633	0	50	DHAA	
CC[C@@H](CC(=O)N1CCC[C@@]1(C)CCCO)CC(F)(F)F	2325779927	QQLNERHKSDBKLK-JSGCOSHPSA-N	309.372	3.509	0	50	DHAA	
c1cc(CN2CC[C@@H](c3nncs3)C2)cc(-c2ccncc2)c1	2325810896	MMMWUJSQXWPGDP-QGZVFWFLSA-N	322.437	3.590	0	50	DHAA	
Cc1ccc2ccccc2c1CN1CCC[C@@]12CCCN(C)C2=O	2356150059	JROJDSBQUDAION-OAQYLSRUSA-N	322.452	3.735	0	50	DHAA	
Cc1c(Br)cc(-c2nnco2)cc1Br	39763	SEAJAWVLFYZQQJ-UHFFFAOYSA-N	317.968	3.570	0	50	DHAA	
O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1	103052	WWXJWDPBDSRVBT-UHFFFAOYSA-N	312.372	3.977	0	50	DHAA	
Cc1nc2c(=O)sc3ccccc3c2n1Cc1ccccc1	229515	IZORCTFEVCQGPK-UHFFFAOYSA-N	306.390	3.968	0	50	DHAA	
Cc1cc(C(C)(C)C)oc1C(=O)Nc1ccccc1C(=O)O	269380	JKUJUSATWHBQNF-UHFFFAOYSA-N	301.342	3.836	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2)cc1OC	450896	LXKHVVVRFWZZLY-NSHDSACASA-N	319.788	3.848	0	50	DHAA	
Cc1ccc(-n2ncc3c(N4CCC[C@@H](C)C4)ncnc32)c(C)c1	529400	CLQVVBPDAXJGBV-CQSZACIVSA-N	321.428	3.669	0	50	DHAA	in-vivo
COc1ccc(NC(=O)CCCOc2ccccc2)c(OC)c1	1779434	OOKVKJMPJGBPHZ-UHFFFAOYSA-N	315.369	3.502	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1cccc(Br)c1	5509917	LXWADZGEGAMZCN-UHFFFAOYSA-N	304.187	3.721	0	50	DHAA	
O=C(NCCC1=CCCCC1)C(=O)Nc1cccc2ccccc12	5905099	KJXDUCJTQTWTOS-UHFFFAOYSA-N	322.408	3.785	0	50	DHAA	
CC(C)(C)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	12138635	UFJLIVRNPPWEBF-UHFFFAOYSA-N	311.385	3.859	0	50	DHAA	
CCCOc1cccc(C(=O)Nc2cccc(NC(C)=O)c2)c1	12406077	VWVHUHOVELTSCB-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
C[C@H](C(=O)O)[C@H](NC(=O)OC(C)(C)C)c1ccc(Cl)cc1	44069010	NGZGAVAHPCNQJR-CABZTGNLSA-N	313.781	3.627	0	50	DHAA	
COc1cccc([C@@H]2CCCCN2C(=O)CCc2ccccn2)c1	77487802	KVUOEHNHXZJXAE-IBGZPJMESA-N	324.424	3.777	0	50	DHAA	
CCCc1cc(C[C@@H]2COc3cc(OC)ccc3C2)nc(C)n1	91650902	KZVGYJYOOKPHIX-CQSZACIVSA-N	312.413	3.540	0	50	DHAA	
Cc1ccc(C)c2c(C)c(C(=O)NC3(CO)CCCCC3)[nH]c12	91985679	URYVNVKFRVBSKC-UHFFFAOYSA-N	314.429	3.518	0	50	DHAA	
C/C(=N\[S@](=O)C(C)(C)C)c1cc(Br)ccc1F	114111238	WOADMISSFZLHGL-BXUGYJKXSA-N	320.227	3.859	0	50	DHAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1cc(F)c(Cl)cc1F	136634508	CRQLZGOINJTZOU-VIFPVBQESA-N	310.731	3.846	0	50	DHAA	
Cc1ccc(CN[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)c(C)n1	192050614	RSEASICWAQQDFT-MSOLQXFVSA-N	316.832	3.972	0	50	DHAA	
CC[C@@H](NC(=O)c1cccc(-c2ccccc2C)c1)C1CC(O)C1	219451755	FQUGQYHJAATDMW-AFMYVXGZSA-N	323.436	3.941	0	50	DHAA	
CC(C)c1nn(-c2ccccc2)cc1CNCc1ccc(O)cc1	236649231	ISCUKCXMJMNVQS-UHFFFAOYSA-N	321.424	3.991	0	50	DHAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CC(C)(C)C	252512504	RLPJXNQNQYXKHE-NVXWUHKLSA-N	300.446	3.566	0	50	DHAA	
NC1(c2noc(/C=C/c3cc(Cl)ccc3Cl)n2)CCC1	261752860	LVRDFDFXTQCDLG-GORDUTHDSA-N	310.184	3.885	0	50	DHAA	
CC(C)(C)SCCNC(=O)Nc1ccnn1C1CCCC1	299772160	ZHFYPGGLEZWECU-UHFFFAOYSA-N	310.467	3.651	0	50	DHAA	
CC(C)(CC(=O)N1CC[C@@H](n2ncc3ccccc32)C1)C1CC1	346233304	OQJGKQKHRGNDSH-MRXNPFEDSA-N	311.429	3.636	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc2sc(C)nc2c1)c1ncc(C)[nH]1	670453945	IBBKTDIRAXBSGA-GFCCVEGCSA-N	314.414	3.517	0	50	DHAA	
CCc1cc(Cl)cnc1NC(=O)[C@H]1CCOC2(CCCC2)C1	906079835	HLUQQRWFORZTJE-ZDUSSCGKSA-N	322.836	3.975	0	50	DHAA	
CN(Cc1cccc(C(F)(F)F)c1)Cc1cccc2ccnn12	1138806867	ROLOTMVIDXSMFE-UHFFFAOYSA-N	319.330	3.985	0	50	DHAA	
O=C(Nc1cccnc1C1CC1)c1ccc(C(F)(F)F)cn1	1351855748	BPLJEQSNUZDBRM-UHFFFAOYSA-N	307.275	3.625	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)NC[C@H]3CC[C@@H]4CCC[C@@H]43)n[nH]2)cc1	1857692582	LMEIJNNSMCFWTC-UAGQMJEPSA-N	323.440	3.941	0	50	DHAA	
O=C(NC1CC1)c1cccc(-c2cnc3cccc(F)c3c2)c1	1875243480	ISKXGYAXAJFAQF-UHFFFAOYSA-N	306.340	3.933	0	50	DHAA	
Cc1cccc2cc(C(=O)N[C@@H](c3ccccn3)C3CC3)[nH]c12	1875271080	BTWAMOHJDZJKQQ-GOSISDBHSA-N	305.381	3.752	0	50	DHAA	
O=C(Nc1cccc2ccccc12)[C@H]1COc2ccccc2O1	130568	VQJGXKHLSMYYQO-GOSISDBHSA-N	305.333	3.618	0	50	DHAA	
Cn1cc([C@@H](CC(=O)c2ccccc2)C(=O)O)c2ccccc21	384262	CFCVZKGESVQTIL-OAHLLOKOSA-N	307.349	3.620	0	50	DHAA	
Cc1ccc(C)c(N2CCN(C(=O)Nc3ccccc3)CC2)c1	413838	WIPNYOQUZDMCBX-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccc(NC(=O)CC)cc2)cc1	442149	IIQVCWKNNIYNCQ-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCn1ncc(Br)c1C(=O)Nc1ccc(C)c(C)c1	468335	GYUVVLFDXOVSJM-UHFFFAOYSA-N	322.206	3.535	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)cc1	475772	CGGGPXHFIJTBMK-UHFFFAOYSA-N	319.426	3.928	0	50	DHAA	
COc1ccccc1NC(=S)NCc1ccccc1Cl	541026	RHRQLQFCXWOTNF-UHFFFAOYSA-N	306.818	3.835	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccccc1C(F)(F)F	1640134	HPVQBLAIZMVNQY-ZJUUUORDSA-N	315.291	3.535	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)CCc1ccccc1	4419120	BJLVEDWRYREAFQ-UHFFFAOYSA-N	324.424	3.788	0	50	DHAA	
CCc1nnc2sc(/C=C/c3cccc(C(F)(F)F)c3)nn12	4539870	FHCXJNCIDNGTRN-VOTSOKGWSA-N	324.331	3.937	0	50	DHAA	
C[C@H](NC(=S)NC1CCCC1)C12CC3CC(CC(C3)C1)C2	4693932	FTMIQHWMUUCGTL-IHWZXDPASA-N	306.519	3.998	0	50	DHAA	
Cc1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1	6729168	YICZNHYXCVBUIM-UHFFFAOYSA-N	323.440	3.781	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@H]1CCCN(Cc2cccnc2)C1	12320314	CBPIDFGANMEGKQ-INIZCTEOSA-N	314.816	3.830	0	50	DHAA	
Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1	35268963	IAFQQWQUGMCVKK-UHFFFAOYSA-N	315.804	3.976	0	50	DHAA	
Cc1cccc(N2CCN(Cc3c(F)cccc3F)CC2)c1C	55142249	NUUPTKURZOSYDX-UHFFFAOYSA-N	316.395	3.904	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)c1c[nH]c(-c2ccccc2)n1	55328022	AJIDKYDFOHWXMA-UHFFFAOYSA-N	323.400	3.634	0	50	DHAA	
COc1ccc(OCCN2CCCC[C@@H]2c2nccs2)cc1	65404732	APCWYMCTIFWSKJ-MRXNPFEDSA-N	318.442	3.758	0	50	DHAA	
FC(F)(F)Oc1ccc(Cn2ccnc2-c2cccnc2)cc1	65404997	YLTWMVYDPMOQBL-UHFFFAOYSA-N	319.286	3.892	0	50	DHAA	
Cc1ccccc1-c1nc(CN(C)CC2(CO)CCC2)c(C)o1	67588113	XXJGXXCARXFJSX-UHFFFAOYSA-N	314.429	3.553	0	50	DHAA	
Cc1ccc2cc(C3(O)CCN(Cc4ccoc4)CC3)ccc2n1	67982354	BLBQFEVPKLNWJG-UHFFFAOYSA-N	322.408	3.620	0	50	DHAA	
c1ccc2oc(-c3ccn(Cc4nc(CC5CC5)no4)n3)cc2c1	71754666	BNGABECNWAFHJT-UHFFFAOYSA-N	320.352	3.680	0	50	DHAA	
CN=[S@@](=O)(C[C@@]1(O)C[C@@H]2[C@@H](C)CC[C@@H]2[C@H]1C)c1ccccc1	71786883	JTHKOQBFXFUGEP-CKBPQSFISA-N	321.486	3.577	0	50	DHAA	
N[C@H]1CCCN(C(=O)Nc2ccccc2Cc2ccccc2)CC1	97742699	DOLNLXQQKJIZNF-SFHVURJKSA-N	323.440	3.623	0	50	DHAA	
Cc1cccc2nc(C(=O)N3CCCCC[C@@H]3c3ccco3)cn12	97743543	JMTVVMFKPWVRGN-MRXNPFEDSA-N	323.396	3.993	0	50	DHAA	
CC(=O)Nc1ccccc1CNc1ccccc1-n1nccc1C	170594385	KMBHDQXIMYDZGL-UHFFFAOYSA-N	320.396	3.751	0	50	DHAA	
C[C@@H](c1ccccc1)N(C)Cc1cc(=O)oc2cc(O)ccc12	193650059	HRNHOXFULDDJFM-ZDUSSCGKSA-N	309.365	3.692	0	50	DHAA	
CC[C@@H](C(=O)N1CCC[C@H](C)CC1)N(C)Cc1ccccc1	225802337	FNQHQBXDKHTKCX-WMZOPIPTSA-N	302.462	3.546	0	50	DHAA	
CCOc1cc(C(N)=O)ccc1OCc1cccc2ccccc12	226325346	UVPCOIZTGXFIIZ-UHFFFAOYSA-N	321.376	3.916	0	50	DHAA	
CCCCCN(CCCCC)C(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239038808	DYNDMDXKLAADIH-MWDXBVQZSA-N	321.461	3.718	0	50	DHAA	
CCc1nnc(CN[C@H]2CC(C)(C)CCc3ccccc32)n1C	242389673	ZZLXOCLANUWHDB-INIZCTEOSA-N	312.461	3.571	0	50	DHAA	
CCc1sc(C(=O)Nc2ccc(C(=O)O)c(OC)c2)cc1C	262530526	PMJFKRPEIZFEED-UHFFFAOYSA-N	319.382	3.578	0	50	DHAA	
CCC[C@H](C(=O)N(C)Cc1cc(C(C)C)no1)n1cccc1	299785719	LKGHVTSHLBPXNR-MRXNPFEDSA-N	303.406	3.599	0	50	DHAA	
c1ccc(-c2cc(CN3CCC[C@H](c4ccncn4)C3)no2)cc1	375680110	ZHFSMFHAVQQLHI-INIZCTEOSA-N	320.396	3.511	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)CCCCC(=O)O)cc1C	377581128	CTQIWFJOMWMQIA-INIZCTEOSA-N	303.402	3.612	0	50	DHAA	
CCc1cnc(C)nc1-c1ccc(C(=O)N2CC=C[C@H]2CC)cc1	426652172	YANJWCGEOKDAFM-GOSISDBHSA-N	321.424	3.805	0	50	DHAA	
C[C@H]1CCN(C(=O)Nc2ccc(-c3ccco3)cc2F)CCO1	931121777	FMXZDIVSRCWAGQ-LBPRGKRZSA-N	318.348	3.728	0	50	DHAA	
O=C(Nc1nc(C2CC2)ns1)N1CCC2(CCCCC2)CC1	952885642	HSMTYBIWBXHIFP-UHFFFAOYSA-N	320.462	3.994	0	50	DHAA	
Cc1cnccc1CN(C)C1CCN(c2ccccc2C)CC1	1506418303	WDWAISZKPUCDEV-UHFFFAOYSA-N	309.457	3.799	0	50	DHAA	
Cc1cc(NC(=O)c2cc(C(C)C)on2)n([C@@H](C)C2CC2)n1	1529151824	FLYPWNMLDQBHHK-NSHDSACASA-N	302.378	3.526	0	50	DHAA	
C[C@H](C[C@H]1CCCO1)NCc1c(Cl)cccc1-n1ccnc1	2325750941	USOMYRWLJUMEHJ-ZIAGYGMSSA-N	319.836	3.573	0	50	DHAA	
O=C(Cc1c(Cl)cccc1Cl)O[C@H]1CCC2(COC2)C1	2325799664	OEKTYWXUGJESOI-JTQLQIEISA-N	315.196	3.648	0	50	DHAA	
Cc1cccnc1NC(=O)COc1ccc(Cl)cc1Cl	362838	WJGDFZCVQHCNSY-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
CCc1nc(NN)c2c(n1)-c1ccccc1CC21CCCCC1	1225883	LPDPSTXCIVZYJU-UHFFFAOYSA-N	308.429	3.750	0	50	DHAA	
CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl	2039104	ZMWGIGHRZQTQRE-UHFFFAOYSA-N	321.200	3.732	0	50	DHAA	
Fc1cccc(CCNC2CCN(Cc3ccccc3)CC2)c1	3683561	AGKWBTBGGXNSAK-UHFFFAOYSA-N	312.432	3.622	0	50	DHAA	
O=P(Nc1ccccn1)(Nc1ccccn1)c1ccccc1	4709378	HXFAARVGODZTHD-UHFFFAOYSA-N	310.297	3.519	0	50	DHAA	
O=C1C[C@H](c2ccccc2)Cc2nc(NC3CCCC3)ncc21	4741287	VSOCYTSVRVJJPD-CQSZACIVSA-N	307.397	3.744	0	50	DHAA	
Cc1cc(NC(=O)Cc2coc3cc(C)c(Cl)cc23)no1	4852005	KATWXRLGERKSIK-UHFFFAOYSA-N	304.733	3.872	0	50	DHAA	
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(F)cc1	6701950	HSEPMFNSYWGCOO-UHFFFAOYSA-N	314.360	3.560	0	50	DHAA	
Cc1ccc2c(CC(=O)NC(C)(C)C)c(Br)oc2c1	6703917	KWAZPUNFHODYGF-UHFFFAOYSA-N	324.218	3.961	0	50	DHAA	
Fc1ccc(CC[C@@H]2CCCN(Cc3ncc[nH]3)C2)cc1F	12434196	IOHDBPYNGQFJPX-AWEZNQCLSA-N	305.372	3.533	0	50	DHAA	
Cc1cccc(CN2CCO[C@H](CCCc3ccccc3)C2)n1	23337387	IRFKEDWCSZLEKZ-HXUWFJFHSA-N	310.441	3.614	0	50	DHAA	
COc1ccc2ccccc2c1[C@@H]1NCC[C@@]2(O)CCCC[C@H]12	43155979	IPCTZAPSIHIEIV-AHRSYUTCSA-N	311.425	3.804	0	50	DHAA	
CN(C)c1cc(C(F)(F)F)cc(-c2ccc(C(=O)O)cc2)n1	66323352	CBEIZKWGLSBXSD-UHFFFAOYSA-N	310.275	3.532	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN(C(=O)c2ncoc2C2CC2)C1	77536023	ORRKUKKHNSHJOG-HNNXBMFYSA-N	310.397	3.880	0	50	DHAA	
CCc1nc(CNc2nnc(-c3ccccc3)s2)cs1	90092033	HBOCTRRWTOQQMF-UHFFFAOYSA-N	302.428	3.836	0	50	DHAA	
CC[C@@H](NC(=O)CC1CCN(CC)CC1)c1ccc(F)cc1	95384406	FZBKCLGWMYVIBZ-QGZVFWFLSA-N	306.425	3.515	0	50	DHAA	
COc1ccc2[nH]c(CN3CCC(c4cc[nH]n4)CC3)c(C)c2c1	97505254	WBHUMAGOPJJSEP-UHFFFAOYSA-N	324.428	3.588	0	50	DHAA	
c1ccc(Cc2noc(C[C@@H]3OCCc4ccccc43)n2)cc1	115178200	VYFRHUBSBGFNGR-KRWDZBQOSA-N	306.365	3.517	0	50	DHAA	
CS[C@H](C)CC(=O)N1CCC(Oc2ccc(C)cc2)CC1	121923877	MVRZXBFEXLICCU-CQSZACIVSA-N	307.459	3.506	0	50	DHAA	
CCO[C@H](C)c1nc(-c2ccc3c(c2)CC(=O)N3C)c(C)s1	162450623	WTUSMKUJTKIRGY-SNVBAGLBSA-N	316.426	3.735	0	50	DHAA	
O=c1[nH]c2c(s1)[C@H](c1ccco1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2	169691490	PGOHYRVPWXTGJJ-SDWQVLPFSA-N	305.424	3.682	0	50	DHAA	
COc1ccc(CN[C@H](C)c2ccsc2)cc1NC(C)=O	170669832	KXUMHRHTICSRKI-LLVKDONJSA-N	304.415	3.566	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)N[C@@H]3CCCC3(C)C)c2)no1	176926432	KULAOQSXBIKUSV-CQSZACIVSA-N	314.389	3.745	0	50	DHAA	
FC(F)(F)c1ccc([C@H]2CN(Cc3ccncc3)CCO2)cc1	182620043	CQGJRNQLOIOJLE-MRXNPFEDSA-N	322.330	3.674	0	50	DHAA	
C[C@@H](O)CN(C(=O)Nc1cccc2[nH]ccc12)C1CCCCC1	182967826	CWJADVWWFHWEJM-CYBMUJFWSA-N	315.417	3.715	0	50	DHAA	
O=C(NCc1ccc(C(F)F)cc1)N[C@@H]1COc2ccccc21	184061091	XQHADMYKWHPXLK-CQSZACIVSA-N	318.323	3.557	0	50	DHAA	
Cc1oc2ccccc2c1C(=O)N[C@H]1CCOC2(CCCC2)C1	185891856	HCNRQIUWGDULMV-AWEZNQCLSA-N	313.397	3.963	0	50	DHAA	
C[C@@H](c1cccc(CN(Cc2cccnc2)C2CC2)c1)N(C)C	216314939	YWLXNQSWUPDTFA-INIZCTEOSA-N	309.457	3.869	0	50	DHAA	
C[C@]1(CO)[C@@H]2[C@H]3[C@@H]4[C@H]1[C@@H]1CC[C@@H]5[C@@H]1[C@H]4[C@]1(C)[C@@H]5[C@@H]4CC[C@@H]2[C@@H]4[C@H]31	257356777	KFEAQKLKAFNUSY-OOXQTILUSA-N	310.481	3.671	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)o1	262060763	DXTZDLYTDBVPHR-WOOFSFRISA-N	303.402	3.621	0	50	DHAA	
CO[C@@H]1CCC[C@@H](CC(=O)Nc2cnccc2OC(C)(C)C)C1	281393171	ZAXZFCKZYNCIPB-ZIAGYGMSSA-N	320.433	3.793	0	50	DHAA	
Cc1noc(C(C)(C)NC(=O)C[C@@H]2C[C@H](C)CC(C)(C)C2)n1	408052871	MRBUAMHQBZAEFF-AAEUAGOBSA-N	307.438	3.582	0	50	DHAA	
CCN(C(=O)N[C@H](C)c1ccccc1Cl)C1CCOCC1	426712629	LHAJRMZDHMFKCN-GFCCVEGCSA-N	310.825	3.612	0	50	DHAA	
O=C(N=c1cc[nH]cc1)N1CCCC[C@H]1c1ccc(Cl)cc1	454310769	BOFLLWYVXGUMNQ-INIZCTEOSA-N	315.804	3.916	0	50	DHAA	
O=C(N[C@@]12CCC[C@@H]1C2)c1ccc(COc2ccc(F)cc2)o1	617201936	JSFNNVBPUVIQHS-KZULUSFZSA-N	315.344	3.670	0	50	DHAA	
O=C(Nc1cc([C@@H]2CCCO2)[nH]n1)c1ccccc1C1CCC1	824456081	JDWNNQOETXIRMW-INIZCTEOSA-N	311.385	3.781	0	50	DHAA	
COc1ccc(Cl)c2c1CCC[C@@H]2NCc1cccnc1O	903205314	AQEYIXSCPBEPAI-AWEZNQCLSA-N	318.804	3.616	0	50	DHAA	
Cc1nc(C2(NCc3nc(C(C)(C)C)co3)CCCCC2)no1	921644633	WUUGBBLLMDLING-UHFFFAOYSA-N	318.421	3.613	0	50	DHAA	
Cc1ccc2[nH]cc(CCNC(=O)Nc3cc(C)ns3)c2c1	1347682030	NLJLWWUFATUWCE-UHFFFAOYSA-N	314.414	3.605	0	50	DHAA	
CCN1CC[C@@H](Nc2cc(C)c3ccc(SC)cc3n2)C1	1506411305	YEDNEBFQLJLNCR-CYBMUJFWSA-N	301.459	3.771	0	50	DHAA	
CCN(CC)C(=O)c1ccc(-c2cc(Cl)c(O)cc2F)o1	1772708669	DZIPDTNHZJSJQP-UHFFFAOYSA-N	311.740	3.927	0	50	DHAA	
CCOP(=O)(OCC)[C@@H](CC)C(=O)Nc1ccc(C)cc1	1776003768	BJGJJCXSQFEKKZ-AWEZNQCLSA-N	313.334	3.978	0	50	DHAA	
CCOc1ccc(-c2noc(Cc3cc(C)on3)n2)cc1Cl	1776006996	FGHPXXFTLVWHLQ-UHFFFAOYSA-N	319.748	3.676	0	50	DHAA	
CCN1CCC[C@@H](c2nccn2-c2ccc3sncc3c2)C1	1857687477	STNYKHCLUOWXNM-CYBMUJFWSA-N	312.442	3.681	0	50	DHAA	
O=C(Nc1ccc(Br)nc1)C12CCCC1CCC2	1875317277	SYWSXSSDSZAFIK-UHFFFAOYSA-N	309.207	3.753	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1sccc1C	2325742196	HSGGMPAVUHVXCD-HZPDHXFCSA-N	303.471	3.867	0	50	DHAA	
C/C(Cl)=C/Cn1cc(CN(C)[C@@H](C)c2ccccc2)nn1	2325761557	WNGJJPVADQSXTO-XXYUJHKVSA-N	304.825	3.614	0	50	DHAA	
C[C@H](CNC(=O)c1ccccc1Br)c1ccccc1	36060	XWRHQYUBFQYICD-GFCCVEGCSA-N	318.214	3.983	0	50	DHAA	
Cc1cccc(OC(=O)COc2ccc(Br)cc2)c1	136481	ZSFZAYGSAPZUBS-UHFFFAOYSA-N	321.170	3.742	0	50	DHAA	
COc1cc(SC)ccc1C(=O)Nc1ccc(F)cc1F	456311	BSVXMDOCQPPNAU-UHFFFAOYSA-N	309.337	3.948	0	50	DHAA	
CCOc1ccccc1C(=O)NCCc1cccc(Cl)c1	476455	GPPNEHPSFSMCTO-UHFFFAOYSA-N	303.789	3.711	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cn2)cc1	1573533	MDPGVNAZRRPSGI-UHFFFAOYSA-N	319.748	3.556	0	50	DHAA	
COc1ccc(OCCSc2nc3ccccc3[nH]2)cc1	2055954	YAOMAZKZHWPDSG-UHFFFAOYSA-N	300.383	3.743	0	50	DHAA	
CC(=O)Oc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1	2881652	PVGUCRVNKSEYTF-UHFFFAOYSA-N	309.365	3.743	0	50	DHAA	
C[C@H](CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1	3683573	CDARRQFNEBYXLP-QGZVFWFLSA-N	312.432	3.969	0	50	DHAA	
O=C(Cn1c(-c2ccccc2)c[n+]2ccsc12)c1ccccc1	4247325	JDUPEAQJASAOKC-UHFFFAOYSA-N	319.409	3.838	0	50	DHAA	
OCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	4719237	PTKCEDPIGMNZSL-UHFFFAOYSA-N	317.432	3.951	0	50	DHAA	
CN(CCOC(=O)Cc1ccc(Cl)cc1)Cc1ccccc1	4755796	NGNVRGGBWVDJMS-UHFFFAOYSA-N	317.816	3.558	0	50	DHAA	
CCc1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1	10329906	XRKCLSYOXHTRHL-UHFFFAOYSA-N	322.452	3.530	0	50	DHAA	
COc1ccc(C(=O)c2oc3ccc(N)cc3c2C)cc1OC	11731160	FVAKHQORQVKPPS-UHFFFAOYSA-N	311.337	3.572	0	50	DHAA	biogenic
C[C@H]1CN(C(=S)Nc2cc(Cl)cc(Cl)c2)C[C@H](C)O1	13325901	MHXQUUYAXGEMAU-IUCAKERBSA-N	319.257	3.799	0	50	DHAA	
Cc1oc(-c2ccsc2)nc1CN(C)[C@H](C)c1ccon1	20867092	RIBBSWVJWHZGPG-SNVBAGLBSA-N	303.387	3.893	0	50	DHAA	
O=C(Nc1c[nH]c2ccccc12)c1cnn(-c2ccccc2)c1	20998878	HGMKQFRTWTUKLC-UHFFFAOYSA-N	302.337	3.606	0	50	DHAA	
COc1ccc(CN(Cc2ccc(SC)cc2)C2CC2)cn1	55042711	QQOUDZIRYGODFF-UHFFFAOYSA-N	314.454	3.977	0	50	DHAA	
Cc1ccc(C)c(OCC(=O)N(C)[C@H](C)c2nccs2)c1C	55118796	YUMAGZKFTVLGHY-CQSZACIVSA-N	318.442	3.667	0	50	DHAA	
CCc1ncc2c(n1)CN(c1ccc3cc(Cl)ccc3n1)C2	71314967	VWMQLECHZJPSEZ-UHFFFAOYSA-N	310.788	3.761	0	50	DHAA	
CN(C)[C@@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)CC1	72150629	DNCFRPRDBWMHFV-QGZVFWFLSA-N	322.880	3.605	0	50	DHAA	
COc1ccc(OC)c([C@H]2CCN(c3ccc4cc[nH]c4n3)C2)c1	72158882	OVKZYLDQWZUUGD-AWEZNQCLSA-N	323.396	3.574	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N2CC[C@H]2c2ccccc2)c1	72422157	QXWSDRRJNARALK-IBGZPJMESA-N	323.436	3.977	0	50	DHAA	
O=C(NCC1=CCCCC1)C1CCN(Cc2ccccc2)CC1	72437182	OSWRKPKSSVMSEK-UHFFFAOYSA-N	312.457	3.515	0	50	DHAA	
CCCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc3ccccc13)C2	91440811	YRDWFMPINBOEPX-RBUKOAKNSA-N	322.452	3.673	0	50	DHAA	
COc1ccc(C(C)(C)C)cc1NC(=O)N1CCSCC1	95505204	KVCDBMBWWYXNSI-UHFFFAOYSA-N	308.447	3.573	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)c1ccn(CC(F)F)n1	194180530	WRLNIGMBZJIZJL-ZDUSSCGKSA-N	313.392	3.579	0	50	DHAA	
CC(C)(O)CCc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1	217009419	FPLQAJVEHZGALM-MOPGFXCFSA-N	323.436	3.676	0	50	DHAA	
C[C@H](NC(=O)[C@@H](C)N1CC[C@@H](c2ccccc2)C1)c1ccccc1	229720436	DFRMMUMHXXUGPK-SQGPQFPESA-N	322.452	3.742	0	50	DHAA	
C[C@H](CCc1ccco1)N[C@H]1CCCO[C@@H]1c1ccncc1	275423793	DWBFVEVJVGAWDO-FHLIZLRMSA-N	300.402	3.506	0	50	DHAA	
CC(C)Cc1ncc(CNC[C@@H]2COc3ccccc32)s1	288664236	VYUHDFCKTFUYEW-CYBMUJFWSA-N	302.443	3.607	0	50	DHAA	
Cc1cc(NC(=O)C(C)(C)C2CC2)ccc1C(=O)NC(C)C	289677502	JJTJHVQYLCGKMS-UHFFFAOYSA-N	302.418	3.508	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)c2cccc(Cn3ccnc3)c2)CC12CCC2	292241494	DQDLSAIKYZOYGE-SFHVURJKSA-N	323.440	3.582	0	50	DHAA	
C[C@@H](NCc1cnn(CC(F)F)c1)c1cccc(C2CC2)c1	295998393	KTZJCGAAHBIXEW-GFCCVEGCSA-N	305.372	3.876	0	50	DHAA	
O=C(N[C@@H]1CCCOc2c1ccc(Cl)c2Cl)C(F)F	365507836	JVABATZOIQZYGP-MRVPVSSYSA-N	310.127	3.588	0	50	DHAA	
Cc1noc(C(C)(C)NC(=O)C[C@H]2C[C@H](C)CC(C)(C)C2)n1	408052879	MRBUAMHQBZAEFF-WCQYABFASA-N	307.438	3.582	0	50	DHAA	
O=C(N[C@@H]1CCCCC12CCCC2)c1cccc(-c2nc[nH]n2)c1	462980210	VPUHWWDSVYRRHW-MRXNPFEDSA-N	324.428	3.705	0	50	DHAA	
C[C@]1(CCc2ccccc2)CCN([C@H](C(=O)O)c2cccnc2)C1	652431898	VMFZOHMFFXTWSA-ICSRJNTNSA-N	324.424	3.552	0	50	DHAA	
C[C@H](N[C@H](c1ccccc1F)[C@@H](C)O)c1ccc(C(F)F)nc1	658042441	DLPGIPBLLGARGG-USBNGQNGSA-N	324.346	3.931	0	50	DHAA	
CN(C(=O)CCc1ccncn1)[C@H]1CCCC[C@@H]1c1ccccc1	667849969	PZQLMRYXSKEVDN-MOPGFXCFSA-N	323.440	3.594	0	50	DHAA	
Cc1n[nH]c2c(C(=O)C(F)(F)F)cc3c4c(ccc1c24)CC3	670417803	GGPJYISCJALMAU-UHFFFAOYSA-N	304.271	3.868	0	50	DHAA	
COc1cccc(C)c1C(=O)N(C)Cc1cccc(Cl)c1	824792467	GQKVNAVEGNSSRV-UHFFFAOYSA-N	303.789	3.929	0	50	DHAA	
O=C(O)CCc1cccc(NC(=O)[C@@H]2C[C@H]2c2ccsc2)c1	864136042	RMDKRDHITZALAI-LSDHHAIUSA-N	315.394	3.508	0	50	DHAA	
CCc1c(-c2csc([C@H]3CCCNC3)n2)[nH]c(C)c1C(C)=O	887275381	CMKRNSHTQFTFGJ-LBPRGKRZSA-N	317.458	3.679	0	50	DHAA	
COCC1(CNCc2ccc(-c3ccc(OC)cc3)o2)CCC1	952991917	XKFCQEHFQNLFMK-UHFFFAOYSA-N	315.413	3.862	0	50	DHAA	
CCc1nn(C)c(NC(=O)Cc2c(F)cccc2Cl)c1CC	1506431623	SAYFNQJVARVXBT-UHFFFAOYSA-N	323.799	3.519	0	50	DHAA	
CCc1c(C)noc1NC(=O)CCc1nc2ccccc2s1	1529195495	LDTWUQDFRXUFOX-UHFFFAOYSA-N	315.398	3.726	0	50	DHAA	
C[C@H]1C[C@@H](CO)CCN1Cc1cnc(C2CCCCC2)s1	1875391396	SRHQILVMNBAOFW-KBPBESRZSA-N	308.491	3.784	0	50	DHAA	
Cc1nc(-c2nnc3n2CC[C@@H](c2ccccc2)CC3)cs1	2100556726	QTUJANLRPURLEX-AWEZNQCLSA-N	310.426	3.830	0	50	DHAA	
CC[C@@H](NC[C@@H](CO)Cc1ccccc1C)c1ncccc1C	2325745906	ZOHNZXWIJLADSE-PKOBYXMFSA-N	312.457	3.590	0	50	DHAA	
C[C@H]1COC[C@H](C)C1NCCc1c[nH]c2c(F)cc(Cl)cc12	2325763300	WODLQGROKHLGRB-QWRGUYRKSA-N	324.827	3.764	0	50	DHAA	
Cc1cc(CN)oc1-c1nc(-c2cccc3ccccc23)no1	2325856502	RZWJNBXKNOGPNJ-UHFFFAOYSA-N	305.337	3.917	0	50	DHAA	
Cc1nc(Cl)cc([C@@H]2CCCCN2C(=O)OC(C)(C)C)n1	2325904067	SJPTYLAEMSKSDE-LBPRGKRZSA-N	311.813	3.901	0	50	DHAA	
Cc1c(O[C@H](C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12	44637	UJGVKTUGTHSXJA-GFCCVEGCSA-N	324.332	3.620	0	50	DHAA	biogenic
Cc1ccccc1C(=O)NC(=S)Nc1ccccc1Cl	309467	KNKWOCYPOHRLRX-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
O=C1C=C(c2ccc(Cl)cc2)C(=O)N1c1cccc(Cl)c1	440029	FITSTRUPDOEWDH-UHFFFAOYSA-N	318.159	3.950	0	50	DHAA	
COc1cccc(-c2nnc(NC(=O)C3CCCCC3)s2)c1	620681	CQFPEDXZFZQAPN-UHFFFAOYSA-N	317.414	3.733	0	50	DHAA	
CCc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1	1397701	XVNLLELMAZZFCJ-MRXNPFEDSA-N	312.800	3.910	0	50	DHAA	
Cc1c(C)n(Cc2ccccn2)c2nc3c(c(N)c12)CCCCC3	12324182	XZFJPBLNPQASDV-UHFFFAOYSA-N	320.440	3.948	0	50	DHAA	
CCC(=O)c1ccccc1OCCCCN1C[C@H](C)O[C@H](C)C1	16489336	DUQKKLVIXMWGNZ-IYBDPMFKSA-N	319.445	3.548	0	50	DHAA	
Cn1cc(Cl)c([C@@H]2CCCCCN2C(=O)c2cccs2)n1	19290028	RFQNUOZCJDTRIB-LBPRGKRZSA-N	323.849	3.893	0	50	DHAA	
CC(C)Cn1c(=N)n(CCOc2ccccc2)c2ccccc21	19798424	XPGIWCCAISCGRG-UHFFFAOYSA-N	309.413	3.657	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2	20551189	DXUCNRAAQRCDIF-LBPRGKRZSA-N	324.380	3.787	0	50	DHAA	
COC1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1	20857323	SMYUGTVZJUVHQJ-UHFFFAOYSA-N	320.820	3.914	0	50	DHAA	
Fc1ccc([C@H](c2ccc(Cl)cc2)N2CCNCC2)c(F)c1	22115520	UNODNQKDSIXHCK-KRWDZBQOSA-N	322.786	3.613	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)c1ccc(Cn2ccnc2)cc1	38833850	KYLKPPWSRGKIEC-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
CC1=CC[C@](C[C@H]2CCCO2)(S(=O)(=O)c2ccccc2)CC1	39247189	YYRWTVNJWGKNPB-AEFFLSMTSA-N	320.454	3.898	0	50	DHAA	
O=C(CCCSc1ccc(Cl)cc1)NCc1ccncc1	45051156	NAAKEHLCSFOPAP-UHFFFAOYSA-N	320.845	3.924	0	50	DHAA	
CN1CCC(C2CCN(C/C=C/c3ccc(F)cc3)CC2)CC1	72162801	NHQUUYABKZOQTF-NSCUHMNNSA-N	316.464	3.893	0	50	DHAA	
CN(Cc1ccoc1)Cc1c[nH]nc1-c1ccc(F)cc1F	72408695	XITFVLHNZPSFOI-UHFFFAOYSA-N	303.312	3.580	0	50	DHAA	
C[C@H]1CCCN(CCCNC(=O)Nc2cccc(Cl)c2)C1	72437223	QCTSJKITNLSJAD-ZDUSSCGKSA-N	309.841	3.584	0	50	DHAA	
c1ccc(CO[C@H]2CCCN(c3nnc(C4CCC4)o3)C2)cc1	95358349	UHIYAYRVGPAUNP-INIZCTEOSA-N	313.401	3.523	0	50	DHAA	
FC(F)(F)c1ccccc1CN1CCC[C@@H](Cn2ccnc2)C1	97600955	KTSCPIDAKUNRMB-CQSZACIVSA-N	323.362	3.814	0	50	DHAA	
CCSCCN(C(=O)CCc1ccncc1)C1CCCCC1	97815268	SIYRKJINCUHKMJ-UHFFFAOYSA-N	320.502	3.929	0	50	DHAA	
Cc1cc(C)c(N(C=O)C(=O)[C@H]2[C@@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1	101655223	JXZDEUZZIMNDFA-MLHJIOFPSA-N	323.436	3.950	0	50	DHAA	
Cc1cc(Cl)nc(C2CCN(C(=O)OC(C)(C)C)CC2)n1	143121233	RTSHIEOGLAICKJ-UHFFFAOYSA-N	311.813	3.553	0	50	DHAA	
CC(=O)[C@@H]1C[C@H](C(=O)O[C@H](C(C)(C)C)C(F)(F)F)C1(C)C	159171171	GNBUINCYKRBNLZ-HOSYDEDBSA-N	308.340	3.758	0	50	DHAA	
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)Nc1ccsc1	170605348	DKOAXXFZDXCKHB-UHFFFAOYSA-N	315.398	3.593	0	50	DHAA	
CCCO[C@@H]1CCCN(C(=O)Nc2ccc(C)nc2C)CC1	176739207	SBOLBOPKNAADJK-OAHLLOKOSA-N	305.422	3.511	0	50	DHAA	
C/C(=C\c1ccccc1)CN1CCCN(CC(F)(F)F)CC1	180012429	HDOVESGUQQRNLC-NTCAYCPXSA-N	312.379	3.660	0	50	DHAA	
c1ccc(-c2nnc(CCN[C@@H]3CCCc4occc43)o2)cc1	193038660	VEAZDLBHHBWARF-OAHLLOKOSA-N	309.369	3.539	0	50	DHAA	
COc1ccc(-c2nc(C)nc3c2CCC3)c2ccc(C)nc12	216285963	RMLPQZCCCQMWJU-UHFFFAOYSA-N	305.381	3.806	0	50	DHAA	
Cc1ccccc1-c1nnc(NCc2ccc(-c3ccn[nH]3)o2)o1	253416062	SWKPQUIATNCESH-UHFFFAOYSA-N	321.340	3.640	0	50	DHAA	
CC[C@@H](NCc1cc2ccccc2n(C)c1=O)c1cccs1	426337127	YQVXHAARQVSGBI-OAHLLOKOSA-N	312.438	3.841	0	50	DHAA	
O=C(Nc1ccccc1-c1cccs1)N1CCC[C@H]1CCO	429266447	UMSSLSQNRZHXFV-ZDUSSCGKSA-N	316.426	3.794	0	50	DHAA	
Cc1cc2cc(C(=O)NCCCC[C@@H]3CCCO3)ccc2o1	584895921	KIJXYPYEUWNAKL-MRXNPFEDSA-N	301.386	3.820	0	50	DHAA	
Cc1ncccc1CN1CCC[C@H](Cn2cnc3ccccc32)C1	639592154	MEIZJVQGGWEVMB-KRWDZBQOSA-N	320.440	3.652	0	50	DHAA	
O=C([C@H]1C[C@]1(F)c1ccccc1)N1CCC=C(c2cccnc2)C1	655077874	VRNVMLXQABABFQ-QUCCMNQESA-N	322.383	3.582	0	50	DHAA	
c1ccc([C@H]2CCN(c3ncnc4c3oc3ccccc34)C2)nc1	798416049	MBOLTQDLEZZPHN-ZDUSSCGKSA-N	316.364	3.765	0	50	DHAA	
Cc1nnc([C@H]2CCCN(Cc3ccc(F)cc3Cl)[C@H]2C)o1	886077564	JSZFQGLVUMNNMX-HZMBPMFUSA-N	323.799	3.939	0	50	DHAA	
CCn1nc(C)c(CNc2cccc(-c3cccnc3)n2)c1C	902172236	WQMYZHRXQCAPIV-UHFFFAOYSA-N	307.401	3.589	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)NC2(Cc3ccc(C)cc3)CC2)c1C	952989321	TXQHRVNTHRDJAZ-UHFFFAOYSA-N	324.424	3.648	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2ccc(C)n2C(F)F)c1C	1529187154	ORSIKWCZKIIACC-UHFFFAOYSA-N	310.348	3.667	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2cccc(F)c2F)C[C@@H](C2CC2)O1	1616069100	JYKKPDLZVCUDOT-BBRMVZONSA-N	323.383	3.775	0	50	DHAA	
Cc1ccc(F)cc1C1(c2noc([C@@H](C)c3cnccn3)n2)CC1	1775999094	PRJYJIKBFLRFGW-LBPRGKRZSA-N	324.359	3.539	0	50	DHAA	
CN1CC[C@H](n2ccnc2-c2ccc3cc(Cl)ccc3n2)C1	1875248299	JGMODHLZSAXJGZ-AWEZNQCLSA-N	312.804	3.628	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3cccc4cccnc34)C[C@H]21	2356155427	GNCDICWRUVNOMH-HQRMLTQVSA-N	310.441	3.608	0	50	DHAA	
CCOC(=O)[C@@H](C(=O)Nc1cccc(C)c1)C1CCCCC1	49946	VJGOQIQXPLGGDD-MRXNPFEDSA-N	303.402	3.693	0	50	DHAA	
CC(C)OC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	137236	OGZDAZWYLREZGK-UHFFFAOYSA-N	311.381	3.823	0	50	DHAA	
O=C(OC[C@@H]1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1	158587	ZYWUXXOYNZPGBY-HNNXBMFYSA-N	315.756	3.690	0	50	DHAA	
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccnc1	181676	SCBAGZWOJFJSNO-UHFFFAOYSA-N	316.320	3.537	0	50	DHAA	
CCCN1CCC(NCc2ccc(Cl)c(Cl)c2)CC1	280174	PJDQSUZKXOXSGE-UHFFFAOYSA-N	301.261	3.957	0	50	DHAA	
O=C(Nc1ccc2c(c1)sc(=S)n2CO)c1ccccc1	389897	AHNMRZWXKFNAJJ-UHFFFAOYSA-N	316.407	3.634	0	50	DHAA	
COc1ccc(Nc2nc(-c3ccncc3)cs2)c(OC)c1	612993	RKLBZJAWHAOWEB-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
CCOc1ccc(Br)cc1C(=S)N1CCCC1	615552	NTDOQIYDJWFJCC-UHFFFAOYSA-N	314.248	3.619	0	50	DHAA	
CCNC(=O)c1cc(Cl)c(OCc2ccccc2)c(OC)c1	1076558	UDCWYZXIGGISEY-UHFFFAOYSA-N	319.788	3.677	0	50	DHAA	
CCCCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21	2721407	SEBZFAXDAORWDG-UHFFFAOYSA-N	301.434	3.541	0	50	DHAA	
COc1cc(C)c(S(=O)(=O)Oc2ccc(C)cc2C)cc1C	2836451	VVLOBJAZNLZXGH-UHFFFAOYSA-N	320.410	3.697	0	50	DHAA	
CC[C@@H](C)[C@H]1C(=O)O[C@H](c2ccccc2)N1C(=O)c1ccccc1	4099544	ZVFWBZMTIDWKNV-DKSSEZFCSA-N	323.392	3.799	0	50	DHAA	
Cc1ccccc1NC(=S)NC1CC(C)(C)NC(C)(C)C1	4685212	JIDSDOFVWLDODV-UHFFFAOYSA-N	305.491	3.591	0	50	DHAA	
CCCc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)cc1	6636486	JXDKHDADFNBADB-UHFFFAOYSA-N	324.409	3.805	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2csc(C)c2C)cc1OC	6726271	WYAGKQBNYDOFGN-LLVKDONJSA-N	319.426	3.873	0	50	DHAA	
CCc1ccc(-n2nnc(C(=O)Nc3ccccc3C)c2C)cc1	8021551	HPVNTJJVDRBBTB-UHFFFAOYSA-N	320.396	3.699	0	50	DHAA	
O=C(c1cnc2ccc(F)cc2c1O)N1CCCc2ccccc21	16650997	XDQGSNRSMXTHMK-UHFFFAOYSA-N	322.339	3.673	0	50	DHAA	
CN(C)CCCn1ccc(-c2cccc(-c3cccnc3)c2)n1	19838211	ZZMHRFSAUKWAKD-UHFFFAOYSA-N	306.413	3.564	0	50	DHAA	
Clc1ccccc1-c1n[nH]c2c1CN([C@H]1CCSC1)CC2	20542043	OPOPMCQBDJCKRU-NSHDSACASA-N	319.861	3.594	0	50	DHAA	
CN(Cc1sc2ccccc2c1Cl)C(=O)c1ccnnc1	20858203	QJEQKKCYOGBQCP-UHFFFAOYSA-N	317.801	3.617	0	50	DHAA	
Cc1ccc([C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1	23025407	WRLSSXDFVXDSKD-GOSISDBHSA-N	315.438	3.829	0	50	DHAA	
CCOc1ccc(/C=C2/N=C(S)N(c3ccccc3)C2=O)cc1	34927062	VYIZUXQHUUDOPX-FOWTUZBSSA-N	324.405	3.759	0	50	DHAA	
CC[C@H](CO)N(C/C=C/c1ccccc1OC)Cc1ccco1	55211985	AWGPQZNHGOXHSY-RCMYXZNBSA-N	315.413	3.575	0	50	DHAA	
CC(=O)Nc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c1	67649607	RDKRKDMZSRHIKD-AWEZNQCLSA-N	310.397	3.753	0	50	DHAA	
CCOc1ccccc1-c1nccn1Cc1cnc2c(c1)CCC2	67895172	WWXREOVTMZMUGV-UHFFFAOYSA-N	319.408	3.881	0	50	DHAA	
COc1cccc2c1OCC(CN1CCC[C@@H]1c1ccccn1)=C2	72134473	NRBRHKRFISODNB-GOSISDBHSA-N	322.408	3.703	0	50	DHAA	
O=C(O)c1ccccc1[C@H]1CCN(CCCC(F)(F)F)C1	72164614	IHQWZYMGDOMOTE-NSHDSACASA-N	301.308	3.517	0	50	DHAA	
CSCCC(=O)N1CCCC[C@@H]1c1nc2ccc(F)cc2[nH]1	72420201	QSXFVLCTXVEGQC-CQSZACIVSA-N	321.421	3.509	0	50	DHAA	
CN1CC[C@H]2CN(C(=O)Nc3ccccc3-c3ccccc3)C[C@H]21	77537788	WOYYHILBXKWTAD-QFBILLFUSA-N	321.424	3.521	0	50	DHAA	
CNC(=O)CCC(C)(C)NC(=O)Nc1ccc(C)c(C(C)C)c1	95509397	CXNMNQRGXVXPDE-UHFFFAOYSA-N	319.449	3.545	0	50	DHAA	
Cc1cccc2c1CCN2C(=O)c1cccc(-n2cccc2)c1	195734604	IRRDZQMNSDUUBR-UHFFFAOYSA-N	302.377	3.989	0	50	DHAA	
Nc1c(Cl)cc(Br)c(F)c1Br	219034458	ULZBMGBSBYNNMZ-UHFFFAOYSA-N	303.356	3.586	0	50	DHAA	
CC[C@H](NC(=O)c1ccccc1C(F)(F)F)c1ccccn1	219943640	SLAJMUSGRHFBAU-ZDUSSCGKSA-N	308.303	3.982	0	50	DHAA	
CC(C)[C@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1CN)C2	221671551	XDWGFIVVEJQCFN-GVDBMIGSSA-N	309.837	3.914	0	50	DHAA	
O=C(c1ccco1)N1N=C(c2ccsc2)C[C@@H]1c1ccco1	225517287	BAXDDZPJLGALJB-CYBMUJFWSA-N	312.350	3.926	0	50	DHAA	
Cc1ccc(-c2nc(C)c([C@@H](C)N(C)CC(=O)O)s2)cc1	262233614	ATDRMOJCXKSEOJ-GFCCVEGCSA-N	304.415	3.504	0	50	DHAA	
c1cncc([C@@H]2CCCN2c2cncc(OC3CCCCC3)n2)c1	329994512	MHRGGFODTVSXJC-KRWDZBQOSA-N	324.428	3.925	0	50	DHAA	
CCC(C)(C)OC1CN(C(=O)c2cc3cccc(F)c3o2)C1	628639439	XJNOYQWOFLKBHY-UHFFFAOYSA-N	305.349	3.602	0	50	DHAA	
CCCc1cc(CNC(=O)[C@@]2(c3cccs3)CC2(C)C)on1	823020313	YJNJIJAVWHQDRN-KRWDZBQOSA-N	318.442	3.673	0	50	DHAA	
O=C(Cc1cccs1)Nc1ccccc1CN1CCCCC1	828075137	OLEGUANXVWABKE-UHFFFAOYSA-N	314.454	3.915	0	50	DHAA	
C[C@@H](N[C@@H](CC1CCC1)c1ccccc1)c1cc(CO)on1	863983981	PIUZQZTXYPZNFG-ACJLOTCBSA-N	300.402	3.749	0	50	DHAA	
CC[C@H]1C=CCN1Cc1ccc(OC)c(CN(CC)CC)c1	952870031	QHBNGEOCFYYQFF-SFHVURJKSA-N	302.462	3.687	0	50	DHAA	
CSc1cccc(CN(C)C(=O)c2ccc(C(C)=O)cc2)c1	952966890	XSDQTYRYZBSHHO-UHFFFAOYSA-N	313.422	3.883	0	50	DHAA	
CCn1ccnc1CN1C[C@H](C(C)C)O[C@H](c2ccccc2)C1	1875250284	MHYDIKBXMKACGL-MSOLQXFVSA-N	313.445	3.501	0	50	DHAA	
O=C([C@H]1CC[C@H]1c1ccccc1)N1CCC=C(c2ccncc2)C1	2325791588	VNWDFBREOXIWDG-PMACEKPBSA-N	318.420	3.891	0	50	DHAA	
COc1cncc(COC(=O)c2cc3ccccc3cc2F)c1	2325855350	TZMCGWKGNAVJRK-UHFFFAOYSA-N	311.312	3.740	0	50	DHAA	
O=C(Cc1ccc(Br)cc1)Nc1ccc(F)cc1	30638	BZUWAKMGNKLQEM-UHFFFAOYSA-N	308.150	3.769	0	50	DHAA	
COc1ccc(/C=C/C(=O)Nc2c(C)cccc2C)cc1OC	68642	KNWUSLNLUYOTEG-PKNBQFBNSA-N	311.381	3.973	0	50	DHAA	biogenic
CC(C)OC(=O)CSc1ncnc2sc3c(c12)CCCC3	145086	AKIZTWQWTUMPAP-UHFFFAOYSA-N	322.455	3.614	0	50	DHAA	
O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1	172794	KPPGSHATHKMNOY-UHFFFAOYSA-N	312.350	3.846	0	50	DHAA	aggregator
COc1cc2c(cc1OC)CN(Cc1cccc(Cl)c1)CC2	294013	JBEXMIUBBWMBHN-UHFFFAOYSA-N	317.816	3.916	0	50	DHAA	biogenic
C[C@@H]1CCc2c(sc3nc(Cc4ccccc4)[nH]c(=O)c23)C1	316061	RIXLNVPBPAISES-LLVKDONJSA-N	310.422	3.700	0	50	DHAA	
COc1cc(OC)c(C(=O)Nc2ccc(Cl)cc2)cc1OC	365314	QVAZAUXANZJDOQ-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
COc1ccc(-n2c(S)nnc2-c2ccc(Cl)cc2)cc1	390278	PUFSBHLGMNGOGE-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	
Cc1cccc(N[C@@H]2SC(=O)N(c3cccc(C)c3)C2=O)c1	1232457	YCPIZUAXBCLQLU-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
O=C(Nc1cccc2[nH]c(C(F)(F)F)nc12)c1cccs1	1430453	JLWUMBLDRYNKPL-UHFFFAOYSA-N	311.288	3.896	0	50	DHAA	
COc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1C	5061330	WNIXQTHJPYYYPZ-UHFFFAOYSA-N	300.383	3.585	0	50	DHAA	
CC(=O)c1cc(C(=O)c2ccccc2)n2cnc3ccccc3c12	5613425	XPDOKUVPSWWTDN-UHFFFAOYSA-N	314.344	3.921	0	50	DHAA	
CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1ccccc1Cl	11903303	QFKYQJYMUUYWAQ-CYBMUJFWSA-N	321.833	3.948	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)CCc2ccccc2)c1	12138295	GFIZDMQKDWYUHP-OAHLLOKOSA-N	324.424	3.786	0	50	DHAA	
Cc1ccccc1-n1nnc(-c2nnc(-c3ccccc3)o2)c1C	12274019	LWZTULCXQHAWGO-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
O=C(Cc1ccccc1)Nc1ccc(N2CCCCC2)c(F)c1	16478632	CMJUMEIFUPFSMV-UHFFFAOYSA-N	312.388	3.997	0	50	DHAA	
Cc1cc2c(=O)n(CCc3ccc(F)cc3)c(=S)[nH]c2s1	17055345	NXESVDGJBWNFDN-UHFFFAOYSA-N	320.414	3.811	0	50	DHAA	
CC[C@@H](C)n1nc(C)c2[nH]c(-c3cnn(-c4ccccc4)c3)nc21	20868745	PVYWRYODIRJSIZ-GFCCVEGCSA-N	320.400	3.892	0	50	DHAA	
Cc1ccsc1CN1CCN(C/C=C/c2ccccc2)CC1	22455044	IUZJMCXELPGPEI-VMPITWQZSA-N	312.482	3.888	0	50	DHAA	
Cc1ccc(NC(=O)c2ccccc2C)cc1NC(=O)C1CC1	30830922	ZSEJPXMSLWPCBK-UHFFFAOYSA-N	308.381	3.904	0	50	DHAA	
CC(=O)c1cc(CN(Cc2ccccc2)C[C@@H](C)CO)cs1	55392808	WABAFXUBOSTCRM-CQSZACIVSA-N	317.454	3.581	0	50	DHAA	
C(=C/c1ccco1)\CN1CCC(Cc2noc(C3CC3)n2)CC1	65371379	WTPDGTDBTOGNKS-HNQUOIGGSA-N	313.401	3.508	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)Cc1cc(F)ccc1-n1cccn1	65453335	QFGSZDDXXRWHHK-AWEZNQCLSA-N	310.376	3.599	0	50	DHAA	
Cn1nc(C(C)(C)C)c2c1NC(=O)C[C@@H]2CCc1ccccc1	65454284	LTSMKQIPXMCLRZ-AWEZNQCLSA-N	311.429	3.776	0	50	DHAA	
CC(C)NC(=O)NCC[C@@H]1CCCN(C2CCCCCC2)C1	67934400	HNWCDNFGVVVUNX-INIZCTEOSA-N	309.498	3.519	0	50	DHAA	
Cc1ccc([C@@H]2CN(CCCC(F)(F)F)C[C@H]2N(C)C)cc1	77322993	ILRYOMIQBKVRCP-JKSUJKDBSA-N	314.395	3.667	0	50	DHAA	
Cc1ccc(CN[C@@H](C[S@](C)=O)c2ccccc2)c(C)c1	154709703	YNZWBHUBAITRLX-GHTZIAJQSA-N	301.455	3.513	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cc(O)n1	180241073	OPFWJRKAZMJGLJ-MRXNPFEDSA-N	310.397	3.506	0	50	DHAA	
O=C(C1=CCCCC1)N1CCC[C@H]1C[C@H](O)c1cccs1	188314642	NMXHWUZOSUBLDU-GJZGRUSLSA-N	305.443	3.663	0	50	DHAA	
CC(C)C[C@H](C)NC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1	221844420	SCJSHYMJUFKCDR-BHYGNILZSA-N	304.434	3.641	0	50	DHAA	
Cc1nonc1CSc1nc(-c2ccco2)nc2ccccc12	241701744	QKWUIEHJFDPTLI-UHFFFAOYSA-N	324.365	3.874	0	50	DHAA	
Cc1nc(CCCNC(=O)c2csc(C(C)C)n2)sc1C	243893628	ASURQHPHPAXZJK-UHFFFAOYSA-N	323.487	3.702	0	50	DHAA	
CN1[C@H]2CC[C@H]1CN(C(=O)Nc1ccc(C3CCC3)cc1)CC2	253429408	CQYYJWFKHYRNIB-ROUUACIJSA-N	313.445	3.655	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC=C2C(=O)O	257346545	PMVFYJLNDAMKPJ-BXXLAGKGSA-N	316.441	3.931	0	50	DHAA	
CC(C)C[C@H](NC(=O)[C@H]1CC[C@H](C(=O)O)CC1)c1ccccc1	262701696	IGYOEIGVSVGCGL-ULQDDVLXSA-N	317.429	3.781	0	50	DHAA	
Cc1nsc(Nc2ccc(C)c(OCC3CCOCC3)c2)n1	301948577	FECVLMWKRAIBNY-UHFFFAOYSA-N	319.430	3.704	0	50	DHAA	
CC(C)(C)OC(=O)NCCCCCCSC1CCOCC1	408518349	BWUDMLUXRWMQHD-UHFFFAOYSA-N	317.495	3.984	0	50	DHAA	
Cc1ccc2c(c1)CCN(C(=O)c1cc(-c3ccccc3)on1)C2	481006413	LHMBKJFVYNMSIG-UHFFFAOYSA-N	318.376	3.849	0	50	DHAA	
CCOC(=O)c1cc2c(Br)c(Cl)ccc2[nH]1	719725473	ILUKYMDKGXLVFZ-UHFFFAOYSA-N	302.555	3.761	0	50	DHAA	
CCN1CCCC[C@@H]1CNCc1[nH]c2ccccc2c1Cl	952984940	YXRAYZIUQFOMLL-CYBMUJFWSA-N	305.853	3.785	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(F)ccc3Cl)C[C@@H]21	1704299755	SKUYTCIYKQYNTI-ISTRZQFTSA-N	311.828	3.852	0	50	DHAA	
c1cc(OC[C@H]2CCOC2)cc(-c2cnc3ccccc3n2)c1	1772805381	MPGUONKLOMPYHU-AWEZNQCLSA-N	306.365	3.712	0	50	DHAA	
NC[C@H]1CCCN1Cc1ccc(-c2cccc3cnccc23)cc1	1875268771	FXEIZGCXMQWIIP-LJQANCHMSA-N	317.436	3.825	0	50	DHAA	
COc1ccc2c(N(C)Cc3cnc(C)s3)cc(C)nc2c1	2325856469	QTEITXBRWNRBPB-UHFFFAOYSA-N	313.426	3.953	0	50	DHAA	
O=C(N[C@H]1CCCC2(CCCC2)C1)c1cc(-c2ccco2)[nH]n1	2325870407	WJYWQHLWSSSNGB-ZDUSSCGKSA-N	313.401	3.903	0	50	DHAA	
Cc1nc2ccc(NC(=O)NCc3ccccc3)cc2nc1C	312761	MQAIPOWSIWZESI-UHFFFAOYSA-N	306.369	3.568	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)COc1ccccc1C(C)(C)C	1188596	HNHQAOOBEYWCDN-IXDOHACOSA-N	319.489	3.987	0	50	DHAA	
C=C(P1(=O)OCC(C)(C)CO1)P1(=O)OCC(C)(C)CO1	2570451	LGIZYDYQFZYDKD-UHFFFAOYSA-N	324.250	3.990	0	50	DHAA	
CC[C@H](O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	3149469	JMDRSUYRUDUONP-GOEBONIOSA-N	324.376	3.792	0	50	DHAA	
COc1ccc(OCC(=O)Oc2ccc3ccccc3c2)cc1	3560110	HCZVCHBADBJZNS-UHFFFAOYSA-N	308.333	3.833	0	50	DHAA	
Cc1cc(C)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)n1	4182056	CKFYKQNPNMQXQB-UHFFFAOYSA-N	321.380	3.931	0	50	DHAA	
COc1cccc(-c2noc(COc3ccc(C)c(C)c3)n2)c1	6702323	CDDWXAQVVKYLAB-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
Cc1ccc(-c2nc(CNC(=O)c3ccc(C)o3)cs2)cc1	6729931	LWDNZZAWNKTWFI-UHFFFAOYSA-N	312.394	3.950	0	50	DHAA	
Cc1ccnc(NC(=O)[C@@H](C)Oc2cc(C)ccc2Cl)c1	13331044	BPYFVFHBPIPSIZ-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
Cc1oc(-c2cccc3ccccc23)nc1CN1CCOCC1	19771131	XYDJCTOQDYLIDR-UHFFFAOYSA-N	308.381	3.635	0	50	DHAA	
Cc1cc2c(c(C)c1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2	35929375	UNEVTVWOSGJGLU-LLVKDONJSA-N	306.667	3.748	0	50	DHAA	
CCOC(=O)[C@@H](C(C)=O)C1c2ccccc2Oc2ccccc21	39264025	MKNUBTAREXENAR-KRWDZBQOSA-N	310.349	3.693	0	50	DHAA	
CCCCN(C/C=C/c1ccccc1)C(=O)c1ccc(C)[nH]c1=O	55245325	NNUSKXJXXFWSHQ-DHZHZOJOSA-N	324.424	3.639	0	50	DHAA	
C[C@H](c1cncs1)N(C)C(=O)c1cc2c(s1)CCCC2	91877107	LMWNCNLDVXSKRV-SNVBAGLBSA-N	306.456	3.917	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)N(CC1CC1)c1cccnc1	135548969	MSTPNXZCJZIOGW-UHFFFAOYSA-N	300.789	3.721	0	50	DHAA	
c1sc(C2CC2)nc1CN1CCOC2(CCCCCC2)C1	135803494	KTAMWYDTMQEKFP-UHFFFAOYSA-N	306.475	3.946	0	50	DHAA	
C[Si](C)(C)[C@@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@H]1C2	169828866	NZIQADTXMHFAPT-SDADXPQNSA-N	306.503	3.743	0	50	DHAA	
C[C@@](O)(CNCc1cccc2[nH]ccc12)c1cccc(Cl)c1	185110291	NDZFVXIKXRNWCF-GOSISDBHSA-N	314.816	3.819	0	50	DHAA	
CCc1oc2ccccc2c1C(=O)N(C)CCCN1CCCC1	252493446	NCFQNYMCZJEZSO-UHFFFAOYSA-N	314.429	3.553	0	50	DHAA	
NC1(c2noc(/C=C/c3ccc(C(F)(F)F)cc3)n2)CCC1	261798037	OZFOQMFBZCACDL-QPJJXVBHSA-N	309.291	3.597	0	50	DHAA	
Cc1ccc(SCCCN(C)Cc2nnc(C)s2)cc1	299784099	IPTXHEVRTSSYRF-UHFFFAOYSA-N	307.488	3.769	0	50	DHAA	
Cc1nn(C)c2nccc(OCCSC3CCCCC3)c12	352213432	HUCGNUPUHOSWKE-UHFFFAOYSA-N	305.447	3.721	0	50	DHAA	
CN(C(=O)CCc1cncnc1)[C@H]1CCCC[C@H]1c1ccccc1	416014432	SOVTWHCOROQILB-OALUTQOASA-N	323.440	3.594	0	50	DHAA	
CSc1nc(C(=O)NC2(Cc3ccc(C)cc3)CC2)cs1	426662036	BSYCAEPEIFNIDR-UHFFFAOYSA-N	318.467	3.679	0	50	DHAA	
O=C(NCc1ccc2cc[nH]c2n1)Nc1ccc2c(c1)CCCC2	455730820	IBZDBPZGCBLWRF-UHFFFAOYSA-N	320.396	3.763	0	50	DHAA	
CC[C@@H](O)c1ccccc1-c1ccc(CN2CCOCC2)cc1	904798950	KNYLSRLLWJHJIH-HXUWFJFHSA-N	311.425	3.629	0	50	DHAA	
COCC1(CNCc2nc3ccccc3n2CC(C)C)CCC1	952979458	PVTHRIMVGJPGAG-UHFFFAOYSA-N	315.461	3.599	0	50	DHAA	
CC(C)(C)c1cc(NCc2ccccc2-c2ncc[nH]2)ncn1	1262705879	WCLSDUFXKIEDBK-UHFFFAOYSA-N	307.401	3.776	0	50	DHAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)c1cccc2c1CCC2=O	1529195148	GNRMUJDNYMFICE-GFCCVEGCSA-N	311.385	3.544	0	50	DHAA	
COc1cc(-c2nccn2[C@@H]2CCOC2)ccc1OCC(C)C	1857672914	MBEYAZHUZITHGV-OAHLLOKOSA-N	316.401	3.555	0	50	DHAA	
CC(C)(C)c1ccc(CNC(=O)CC23CCC(CC2)C3)c(O)n1	2325781043	FULNWZBSIYMCCZ-UHFFFAOYSA-N	316.445	3.671	0	50	DHAA	
Cc1ccc(C(C)(C)CN[C@H](C)c2ccc3c[nH]nc3c2)nc1	2325809755	HNNFROCJQSPHCF-CQSZACIVSA-N	308.429	3.895	0	50	DHAA	
Cc1cscc1CN[C@@H](C)c1nn(-c2ccccc2)nc1C	2325856978	KYINTCWYZYKUMQ-ZDUSSCGKSA-N	312.442	3.796	0	50	DHAA	
Cc1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1	184790	UNAMQHUSJDGZPH-UHFFFAOYSA-N	309.390	3.857	0	50	DHAA	
Sc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1	288582	ZGCSGEGQJRCSDB-UHFFFAOYSA-N	301.802	3.936	0	50	DHAA	
Cc1ccc(S(=O)(=O)CC(=O)c2cccc3ccccc23)cc1	614874	KWQNUSWIYCSTKH-UHFFFAOYSA-N	324.401	3.805	0	50	DHAA	
Brc1ccc(OCCCCCn2ccnc2)cc1	2497219	WZJJDPJSNMLXHW-UHFFFAOYSA-N	309.207	3.895	0	50	DHAA	
O=c1ccc(-c2ccco2)nn1Cc1ccc(Cl)c(Cl)c1	5387972	OSSVMORYCQWAJQ-UHFFFAOYSA-N	321.163	3.858	0	50	DHAA	
O=C(COc1ccccc1F)Nc1ccc(Br)cc1	5860561	RFEPYXOHNPCZBX-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
Cc1nc(N2CCc3ccccc3C2)nc(O)c1CCC(C)C	18203871	PGEWHDJMWOXAAJ-UHFFFAOYSA-N	311.429	3.642	0	50	DHAA	aggregator,biogenic
CC(C)(C)OC(=O)Nc1c(OC(F)(F)F)cccc1C(=O)O	20357729	DYINHAOLKZFJQC-UHFFFAOYSA-N	321.251	3.630	0	50	DHAA	
CCOc1ccc(NC(=O)N2CCC[C@@H]2c2cc(C)no2)cc1	35511339	JHGMNOLUJCJFJZ-OAHLLOKOSA-N	315.373	3.751	0	50	DHAA	
COCCNc1nc(N[C@H](C)c2ccccc2)c2ccccc2n1	41154042	ZAABLZAQUFOCSG-CQSZACIVSA-N	322.412	3.861	0	50	DHAA	
O=C1C[C@H](c2cccc(Cl)c2)c2cnn(-c3ccccc3)c2N1	64667208	QAWBMJCGOOIBQZ-OAHLLOKOSA-N	323.783	4.000	0	50	DHAA	
Clc1ccc(I)cc1Br	65337073	KSCPVCBJIZDZER-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
COCc1nc(Cn2cnc(-c3ccccc3)c2C=C(C)C)no1	65421817	AACGGGBTVMMADW-UHFFFAOYSA-N	324.384	3.551	0	50	DHAA	
CC(C)n1ccnc1CN1CCC[C@@H](C(=O)c2cccs2)C1	67821648	SAHSWAOEVNOPER-CQSZACIVSA-N	317.458	3.620	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)Nc1ccc(OC)cc1C	72156561	PRKLANJZDOVIQU-HNNXBMFYSA-N	320.433	3.817	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)Cc1cn(C)nc1-c1ccccc1F	72431777	SVFZCDMUSKLBEL-AWEZNQCLSA-N	324.403	3.814	0	50	DHAA	
CCCc1nc(C)c(CNc2nc(C)nc3oc(C)nc23)s1	91562981	XVGCZDJXVLIABR-UHFFFAOYSA-N	317.418	3.564	0	50	DHAA	
CCc1nn(C)c2c1C(c1ccc(Cl)cc1)=NCCS2	96028180	KCAPIYCPKGEGJY-UHFFFAOYSA-N	305.834	3.579	0	50	DHAA	
C/C(=C\C(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O	100061379	AVJDSGCIVXXJOT-CSKARUKUSA-N	302.276	3.845	0	50	DHAA	
O=C(Nc1ccc2[nH]ccc2c1)N1CCO[C@@H](c2ccccc2)C1	171387723	KWGGDQUJHKFDMA-GOSISDBHSA-N	321.380	3.773	0	50	DHAA	
C[C@@H]1CCc2c(F)cccc2[C@H]1NC(=O)NCc1ccoc1	175448573	GCIGDXRCGJXEIY-BZNIZROVSA-N	302.349	3.542	0	50	DHAA	
CN(Cc1csc2ccccc12)C(=O)c1cncc(F)c1	177618579	GYRHTYOTSPJKSG-UHFFFAOYSA-N	300.358	3.708	0	50	DHAA	
Cc1cc2cc(C(=O)N(CCO)C3CCCCC3)ccc2o1	214996004	FZNLRXIHFIOKDK-UHFFFAOYSA-N	301.386	3.508	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	240244190	DKSOEQSXCJWNPW-CZUORRHYSA-N	310.397	3.960	0	50	DHAA	
Oc1cc([C@H]2C[C@H](Nc3nc4ccccc4o3)C2)nc(C2CC2)n1	253534932	XJJRUEDNOQZTRF-HAQNSBGRSA-N	322.368	3.559	0	50	DHAA	
Cc1cnc(CN2CCCC[C@H]2c2nnc(C3CCC3)o2)s1	286072373	CYDSXZCXRHADAG-ZDUSSCGKSA-N	318.446	3.829	0	50	DHAA	
C[C@H](C(=O)Nc1nccnc1C1CC1)c1ccc(Cl)cc1	906421797	KQQJDZXYZHCAQB-JTQLQIEISA-N	301.777	3.750	0	50	DHAA	
Cc1ccc(NC(=O)c2ccccc2NCC(F)(F)F)c(C)n1	934500591	GCMRHTBQGXIAGE-UHFFFAOYSA-N	323.318	3.925	0	50	DHAA	
OCc1csc(CNc2ccc(Cl)cc2OC(F)F)n1	952883980	QFQNCLRGHCLKNM-UHFFFAOYSA-N	320.748	3.502	0	50	DHAA	
CC1=NN(c2ccc(C(=O)Nc3cccnc3C3CC3)cc2)CC1	1351857062	SVSHZGNGTQJCOE-UHFFFAOYSA-N	320.396	3.797	0	50	DHAA	
O=C(N[C@@H]1CCC12CCCCC2)c1c[nH]nc1-c1ccccc1	1875262115	GYDGBLSZYGIOQW-MRXNPFEDSA-N	309.413	3.919	0	50	DHAA	
CC(C)(C)c1nocc1CNCc1ccc(-c2ccccn2)nc1	2325777729	YMQGBNQXLGHQKW-UHFFFAOYSA-N	322.412	3.719	0	50	DHAA	
Cc1nc2c(Cl)cccc2cc1C(=O)OCc1ccncc1	2325855148	JZMWERCOGMWMPB-UHFFFAOYSA-N	312.756	3.949	0	50	DHAA	
O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccco2)cc1	259716	VPSHIBODCCNJFM-UHFFFAOYSA-N	320.348	3.713	0	50	DHAA	
Cc1ccc(C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C)cc1	281429	CCBJOSXASWBFCH-CXAGYDPISA-N	311.356	3.502	0	50	DHAA	
CCCC1(CCC)NC(=S)N(c2nc3ccccc3s2)N1	457579	ZGZXKIHFNHZFBL-UHFFFAOYSA-N	320.487	3.792	0	50	DHAA	
O=C(NCc1ccncc1)/C(=C/c1ccccc1)c1ccccc1	463425	AEYYDOVIHFVRCW-HMMYKYKNSA-N	314.388	3.939	0	50	DHAA	
Cc1ccc(C)c([C@@H]2CC(=O)Nc3cc4c(cc32)OCCO4)c1	613527	QFZOVXHGXOSEJB-AWEZNQCLSA-N	309.365	3.549	0	50	DHAA	
COC(=O)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	4798578	NZVTYKIFERBKCI-UHFFFAOYSA-N	318.372	3.757	0	50	DHAA	
COc1ccc(CNC2C3CC4CC(C3)CC2C4)c(OC)c1	4985403	DUVXSABPHHGJLR-UHFFFAOYSA-N	301.430	3.618	0	50	DHAA	
CC1(C)[C@H](C(=O)Nc2cccc(Cl)c2)CC[C@]1(C)C(=O)O	5482307	LVYAYVHCJMDWCN-BLLLJJGKSA-N	309.793	3.806	0	50	DHAA	
COc1ccccc1NC(=O)COc1c(C)c(C)cc(C)c1C	6701109	FXEVBXQNAJSXJT-UHFFFAOYSA-N	313.397	3.946	0	50	DHAA	
O=C(O)Cc1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1	6704503	MKFXLHKRIBRYDY-UHFFFAOYSA-N	319.360	3.648	0	50	DHAA	
O=C(CSc1nc(-c2ccccc2)n[nH]1)c1ccc(F)cc1	9313504	LELGTAZIFDGUSF-UHFFFAOYSA-N	313.357	3.586	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2cc(C)oc2C)cc1Cl	9390028	UEOHYLPILRLTQG-UHFFFAOYSA-N	309.749	3.819	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)c[nH]1	11664856	XYDAALYRHDJYIK-HNNXBMFYSA-N	319.399	3.841	0	50	DHAA	
COC[C@H]1CCCCN1C(=O)c1oc2ccc(C)cc2c1C	12298360	PHIUMLRDTQKDBB-CQSZACIVSA-N	301.386	3.691	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2ccc3nc(C)cc(O)c3c2)cc1	16651430	GOTWAYRXJSZDBX-UHFFFAOYSA-N	320.348	3.704	0	50	DHAA	
COc1ccc(CNCCc2ccccc2)cc1Br	19720378	SEISJRLLHMFHON-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
COc1ccc(-c2nc3c(cnn3C3CCCC3)[nH]2)c(F)c1F	20536641	HTUTWIPMAGEASH-UHFFFAOYSA-N	318.327	3.828	0	50	DHAA	
CCn1ncc2[nH]c(-c3ccc(OC)c4cccc(OC)c34)nc21	48214351	LKTVSUFZRSNCRV-UHFFFAOYSA-N	322.368	3.617	0	50	DHAA	
CC(C)C[C@H](N)C(=O)OCC1c2ccccc2-c2ccccc21	64219341	OFOZAPQDGTYJQK-IBGZPJMESA-N	309.409	3.716	0	50	DHAA	
O=C(c1cc2ccccc2o1)N(CC1CCC1)C[C@@H]1CCCO1	67919866	ZHWRTRUBKKGOBB-INIZCTEOSA-N	313.397	3.854	0	50	DHAA	
O=C(c1ccccc1-c1ncc[nH]1)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71753675	ZIQJRUZKPREJDW-MLXTZYFGSA-N	321.424	3.585	0	50	DHAA	
CCc1ccccc1C(=O)N1CC[C@@H](c2ccc(C(=O)O)cc2)C1	72479350	MHMGEICWINXCNJ-QGZVFWFLSA-N	323.392	3.577	0	50	DHAA	
COc1ccccc1-c1nc(Cc2cccc3ccnn23)c(C)o1	82083635	SWOMXHPEDJYNOU-UHFFFAOYSA-N	319.364	3.897	0	50	DHAA	
CC(=O)N[C@H](c1ccc(F)cc1)c1ccc(Br)cc1	85477093	PSKDXRNMWQZMIY-HNNXBMFYSA-N	322.177	3.814	0	50	DHAA	in-vitro
CCn1ccnc1C1CCN(c2nc3ccccc3s2)CC1	92020810	ADGONIOGWUQOTK-UHFFFAOYSA-N	312.442	3.897	0	50	DHAA	
Clc1ccc(C2=C[C@@H](c3ccccc3)n3ncnc3N2)cc1	100053154	XQCBSWNGIVJXJY-INIZCTEOSA-N	308.772	3.988	0	50	DHAA	
Cc1cccc(CNc2nnc(CCOc3ccccc3)o2)c1C	181978754	UUAZXXPBVVDMGW-UHFFFAOYSA-N	323.396	3.920	0	50	DHAA	
Cc1cnccc1CC(=O)N1CC[C@H](C)[C@@H]1c1cccc(F)c1	185784706	BKMPQWLXGRIOSG-ORAYPTAESA-N	312.388	3.681	0	50	DHAA	
CCOC(=O)c1oc2c(Br)cc(Cl)cc2c1N	211950675	SYVNMTIJYMXSNF-UHFFFAOYSA-N	318.554	3.608	0	50	DHAA	
Fc1cc(Br)cc2sc(Br)nc12	225308181	DJCDJILEBWTXIQ-UHFFFAOYSA-N	310.973	3.960	0	50	DHAA	
C[C@H](N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)[C@@H](O)c1ccc(O)cc1	241965607	UUHKXPRLUBBUFM-RFEVWBHWSA-N	303.446	3.763	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(F)c(F)c1F	299770653	UFZWGMUMXCWIIU-JTQLQIEISA-N	316.323	3.527	0	50	DHAA	
C[C@@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1ccn(C)n1	414115341	UXOJKYDUSPAZIU-CQSZACIVSA-N	321.428	3.793	0	50	DHAA	
CC[C@H](NC1CCN(Cc2ccco2)CC1)c1cccc(C)n1	670434633	BCICNQWGVJVRLI-SFHVURJKSA-N	313.445	3.688	0	50	DHAA	
C[C@H](N[C@H]1CCC12CCCC2)c1ccc(N2CCNC2=O)cc1	786924869	AWJDSKGODOJBCP-YOEHRIQHSA-N	313.445	3.590	0	50	DHAA	
COc1ccc([C@H]2CCN(Cc3cc(C(C)(C)C)on3)C2)cc1	809939896	YUKGBNRTNCIMLO-HNNXBMFYSA-N	314.429	3.970	0	50	DHAA	
CC1=C(c2ccco2)CN(c2cccc(-n3ccnc3C)n2)CC1	952963135	YJCYZURZYAOSKE-UHFFFAOYSA-N	320.396	3.853	0	50	DHAA	
CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc(C)c(C)c1	1191780268	MSTINCGVYHAKOH-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
Cc1noc2ncnc(N3CC4(CCC4)[C@@H]3c3ccc(F)cc3)c12	1776007294	PWDYRVZROXGETK-HNNXBMFYSA-N	324.359	3.797	0	50	DHAA	
Fc1ccccc1Cn1cc(CN2CCC[C@@H]2c2ccc[nH]2)cn1	2325814097	TVHCDQMJXKYDML-LJQANCHMSA-N	324.403	3.736	0	50	DHAA	
CCc1ncncc1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C	2325865715	NIEPSLIYZOTIJN-ZFWWWQNUSA-N	300.402	3.578	0	50	DHAA	
CC(C)COc1cccc(-c2ccc(CN(C)C)cc2CO)c1	2356156044	SXLSTNRNPXUENG-UHFFFAOYSA-N	313.441	3.942	0	50	DHAA	
COc1ccccc1CNCc1cccc(Br)c1	172189	OBQGWYJYXYEQNA-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
O=C(c1ccccc1)c1cccc(S(=O)(=O)c2ccccc2)c1	297061	GCKUJMFSEOCSRA-UHFFFAOYSA-N	322.385	3.750	0	50	DHAA	
Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N)n3n2)cc1	305005	QKZUXQNNTSYVHY-UHFFFAOYSA-N	300.365	3.954	0	50	DHAA	
CCc1cc(=O)oc2cc(OCc3ccccc3OC)ccc12	308124	JJJORQXDDJILOH-UHFFFAOYSA-N	310.349	3.943	0	50	DHAA	biogenic
Cc1cccc(C(=O)OCC(=O)c2ccc3ccccc3c2)c1O	482370	XSYWKBIRNSRBOV-UHFFFAOYSA-N	320.344	3.894	0	50	DHAA	
COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC	1249171	ZAOVZQWTWKHZCZ-UHFFFAOYSA-N	314.366	3.566	0	50	DHAA	biogenic,in-vitro
CC[C@H](C)NCCOc1ccc(Br)cc1Cl	2824073	SVNGPLJLOSYAIH-VIFPVBQESA-N	306.631	3.869	0	50	DHAA	
CCCN1CCC(NC(=O)Nc2ccc(C)c(Cl)c2)CC1	6741142	NXTXNKVWTSFFHI-UHFFFAOYSA-N	309.841	3.644	0	50	DHAA	
Cc1cccc(NC(=O)Nc2ccc(Cn3cncn3)cc2)c1C	9875066	HGMIHMJSNCKPNY-UHFFFAOYSA-N	321.384	3.587	0	50	DHAA	
COc1ccccc1NC(=O)c1ccc(CN2CCCCC2)cc1	10336027	NODVQIGFJWASSI-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
OCC1(CCCc2ccccc2)CCN(Cc2cccnc2)CC1	11820728	DCMQOPJAKUAIRL-UHFFFAOYSA-N	324.468	3.679	0	50	DHAA	
C[C@H](O)c1nc2ccccc2n1CCCCOc1ccccc1	12383962	RZDXWSBXGQPHBI-HNNXBMFYSA-N	310.397	3.949	0	50	DHAA	
O=C(CC1CCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1	12459168	LKESMAAVRLRSPF-KRWDZBQOSA-N	304.409	3.809	0	50	DHAA	
C[C@H]1CN(CCCOc2cc(Cl)ccc2Cl)C[C@@H](C)O1	16247432	LIKHRWUHHPZKIE-TXEJJXNPSA-N	318.244	3.872	0	50	DHAA	
CC(C)(C)c1cc(NC[C@]2(c3cccc(F)c3)CCOC2)no1	20995802	AVMBCWBMLVZZRL-GOSISDBHSA-N	318.392	3.881	0	50	DHAA	
O=C(OCCN1CCc2ccccc21)c1ccc(Cl)cc1	22015533	YRNLQKOFYQLIJM-UHFFFAOYSA-N	301.773	3.560	0	50	DHAA	
CCc1noc(-c2cccc(NC(=O)c3ccccc3F)c2)n1	33012815	IZQRHVYMOAQCIY-UHFFFAOYSA-N	311.316	3.690	0	50	DHAA	
Oc1ccccc1CCc1nncn1-c1cccc2ccccc12	67724782	VBRCCZMUYKWBJK-UHFFFAOYSA-N	315.376	3.911	0	50	DHAA	
Cn1ccnc1-c1nccn1C(c1ccccc1)c1ccccc1	71765392	XEBXWYPJDVSURN-UHFFFAOYSA-N	314.392	3.921	0	50	DHAA	
CCC[C@H]1CCCN1C(=O)c1cccc(CCC(C)(C)O)c1	72420016	WJXAQFHDCICZSY-KRWDZBQOSA-N	303.446	3.795	0	50	DHAA	
CC(C)Oc1ccc(Cl)cc1-c1ccc(-n2cnnc2)nc1	96137906	PKNGHVGBPRFBMB-UHFFFAOYSA-N	314.776	3.770	0	50	DHAA	
Cc1csc([C@H](NC(=O)CO[C@H]2CCC[C@@H](C)C2)C2CC2)n1	110622454	KXROOZBYGRZDSN-DIOULYMOSA-N	322.474	3.614	0	50	DHAA	
O=C(NCc1ncc[nH]1)C1(c2cccc(Cl)c2)CCCCC1	114126277	VDIBZSHJOXEITI-UHFFFAOYSA-N	317.820	3.581	0	50	DHAA	
CN(C)c1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cn1	121870176	NJCZUJUWWFPZET-UHFFFAOYSA-N	311.404	3.576	0	50	DHAA	
C[C@@H]1CN(c2nc3cc(C(F)(F)F)ccc3s2)CCCO1	174723987	BSTTWFDGMBQSEL-SECBINFHSA-N	316.348	3.930	0	50	DHAA	
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@H]1c1ccccc1	216322442	WKMUSWVKJISMHE-SFHVURJKSA-N	318.376	3.505	0	50	DHAA	
CCc1ccccc1NC(=O)C[C@H](C)N[C@@H]1CC[C@@H](SC)C1	221899708	QTNIENXVWLGHLX-NUEKZKHPSA-N	320.502	3.840	0	50	DHAA	
Cc1csc(C(=O)NCc2cn3c(C)cccc3n2)c1Cl	239722400	CCQVFYPZAURMKP-UHFFFAOYSA-N	319.817	3.596	0	50	DHAA	
Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)Cc1cnn(C)c1	252497928	QRLXPYGWSWLAEL-INIZCTEOSA-N	313.445	3.517	0	50	DHAA	
c1ccc(CN2CCC(c3nc(-c4ccncc4)no3)CC2)cc1	265015142	QZXDLOUECUSCGT-UHFFFAOYSA-N	320.396	3.511	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N2CCC[C@]2(C)CC(C)C)cc1	297793149	RMKSFEGDZJVWOV-LJQANCHMSA-N	314.429	3.852	0	50	DHAA	
O=c1c(C(F)(F)F)cccn1CCOc1ccccc1Cl	347770609	BBZDYPFFAXXYIG-UHFFFAOYSA-N	317.694	3.600	0	50	DHAA	
O=C(c1cc2ccccc2[nH]1)N1CCC(c2nccs2)CC1	377512742	SZYVILPCWCQWQQ-UHFFFAOYSA-N	311.410	3.644	0	50	DHAA	
O=C(CCc1ccno1)NC[C@@H](c1ccccc1)C1CCCC1	534638551	SYIIUSVKGGKQAI-SFHVURJKSA-N	312.413	3.697	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)N[C@@H](CO)C2CCCC2)cc1Cl	622607993	QRACGVGKBZZJII-INIZCTEOSA-N	323.864	3.918	0	50	DHAA	
O=C(c1cccc(Nc2ncccn2)c1)N1CC[C@H]1C1CCCC1	889397021	UEPVWFADSSULHS-KRWDZBQOSA-N	322.412	3.625	0	50	DHAA	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1cccnc1C1CC1	1342659305	HLPZIZVQLLMYOK-UHFFFAOYSA-N	321.302	3.934	0	50	DHAA	
OC1(CCCN[C@H](Cc2ccncc2)c2ccccc2)CCC1	1875275668	RBQWTTLKZIXDCD-LJQANCHMSA-N	310.441	3.650	0	50	DHAA	
Cc1cc(SCc2cncs2)nc(-c2ccccn2)n1	1875288378	YUTIOLSHBQPCJS-UHFFFAOYSA-N	300.412	3.596	0	50	DHAA	
Cc1ccc2c(C(=O)N3CC(C)(CCN(C)C)C3)csc2c1	2325802579	ONHPFUSNJPQIHD-UHFFFAOYSA-N	316.470	3.624	0	50	DHAA	
C[C@H]1Cc2cc(F)ccc2CN1CCc1nc2ccccc2n1C	2325859237	RYURMBKAFLMKIX-AWEZNQCLSA-N	323.415	3.702	0	50	DHAA	
CC(=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1	60378	IITJYZLHFNVSEN-UHFFFAOYSA-N	319.154	3.871	0	50	DHAA	
O=C(Oc1ccccc1-c1nnco1)c1ccc(Cl)cc1	110458	VBKIQBMQODKUNW-UHFFFAOYSA-N	300.701	3.609	0	50	DHAA	
COc1cc(CNCc2ccc(SC)cc2)cc(OC)c1	172192	QQQBKKSIWXTIBX-UHFFFAOYSA-N	303.427	3.716	0	50	DHAA	
O=C(O)c1ccc(-c2ccc(I)cc2)cc1	330051	YQOGNSIRIUEMTE-UHFFFAOYSA-N	324.117	3.656	0	50	DHAA	biogenic
COc1ccccc1[C@H]1CC(c2ccc(C)cc2)=NN1C(C)=O	351110	AGONOQWOOLRZDO-GOSISDBHSA-N	308.381	3.701	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1	470211	FTCZINRRYMJSJO-LBPRGKRZSA-N	314.410	3.764	0	50	DHAA	
COc1cc(NCCCCCNC(C)C)c2ncccc2c1	1873651	VKXQZROIIKPELG-UHFFFAOYSA-N	301.434	3.824	0	50	DHAA	in-man
Cc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1	2589565	XXWOHQMGZZYIIJ-UHFFFAOYSA-N	301.353	3.868	0	50	DHAA	
C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1nccs1	4749070	KLOWYDSLFSRCIU-MRVPVSSYSA-N	316.304	3.568	0	50	DHAA	
Cc1ccc(N2C[C@H](c3nc4ccccc4n3C)CC2=O)c(C)c1	4902925	TXIAWNOOLXKMRR-OAHLLOKOSA-N	319.408	3.711	0	50	DHAA	
Cc1ccc(-c2ccc(CNCC3CCNCC3)o2)cc1Cl	10434753	WCQMLPSYWKPCGR-UHFFFAOYSA-N	318.848	3.998	0	50	DHAA	
O=C(CCc1cccnc1)N1CCC[C@@H](CCc2ccccc2)C1	12198691	DYTNYPZJRJDDBL-FQEVSTJZSA-N	322.452	3.886	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@@H](CCc2ccccc2)C1	12387366	MQAIDINDUFBHNO-HNNXBMFYSA-N	300.427	3.628	0	50	DHAA	
CCOc1ccc(S(=O)(=O)N[C@@H](CC)c2ccccc2)cc1	17055019	LEDZWXRSTXJHIE-KRWDZBQOSA-N	319.426	3.515	0	50	DHAA	
COc1cc([C@H]2C[C@@H](NC(C)=O)C[C@@H](CC(C)C)O2)ccc1F	65395859	JZHSWVKXKOEGCV-ZMSDIMECSA-N	323.408	3.605	0	50	DHAA	
CC(=O)c1ccc(CN2CCN(c3ccccc3)C[C@@H]2C)cc1	65469869	OORHTCPZYDQQDA-INIZCTEOSA-N	308.425	3.600	0	50	DHAA	
CCCCc1nc(-c2nccn2Cc2cc(C3CC3)on2)c[nH]1	77388799	VSADRXGEGWRTIZ-UHFFFAOYSA-N	311.389	3.530	0	50	DHAA	
CC(C)c1nccn1[C@@H](C)C(=O)NCc1c(F)cccc1Cl	95370875	GTCAHUXRAYRSPQ-NSHDSACASA-N	323.799	3.676	0	50	DHAA	
COc1cc2nc(-c3cc4ccccc4o3)nc(N)c2cc1OC	97527300	HSYBINAHPSVQPT-UHFFFAOYSA-N	321.336	3.642	0	50	DHAA	
CC1(C)C[C@@H]1C(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1	124050891	ZTZTWEHTNBAKNU-MRXNPFEDSA-N	312.388	3.969	0	50	DHAA	
CC(C)OC(=O)C[C@@H]1CCCN(C(=O)c2cccc(Cl)c2)C1	184281525	FMZNJRCZXSCKSG-ZDUSSCGKSA-N	323.820	3.534	0	50	DHAA	
CN(Cc1cnc(C2CCCCC2)nc1)C1CCSCC1	215728904	IJJYEDONAIMDBN-UHFFFAOYSA-N	305.491	3.852	0	50	DHAA	
COc1ccccc1/C=C/CN[C@H]1CCCO[C@@H]1c1ccncc1	275630255	SGYRBBFGSSZLNJ-JQVKTCLLSA-N	324.424	3.613	0	50	DHAA	
O=C(Nc1c[nH]nc1-c1ccccc1F)c1ccc2cc[nH]c2c1	338269684	CKMDRAHEWIMVJY-UHFFFAOYSA-N	320.327	3.949	0	50	DHAA	
O=C(N[C@@H]1CCOc2c1ccc(Cl)c2Cl)c1ccncc1	368908250	YSGGHIQXOPLECW-GFCCVEGCSA-N	323.179	3.642	0	50	DHAA	
CCOC(=O)C[C@H](N[C@H](C)c1ccccn1)c1ccccc1C	408522927	FAOZQZOPKKORTP-QAPCUYQASA-N	312.413	3.735	0	50	DHAA	
COc1ccc(Cl)cc1-c1c[nH]c(C(=O)N2CCCCC2)c1	426596495	MTIZNMVLXIREEG-UHFFFAOYSA-N	318.804	3.970	0	50	DHAA	
O=C(C[C@]12CCCC[C@H]1C2(F)F)N=c1cc[nH]c2ccccc12	622781045	DKAMLFIIJHJRLG-NVXWUHKLSA-N	316.351	3.811	0	50	DHAA	
FC(F)(F)c1nc(CNCc2ccccc2)c2n1CCCC2	865803543	CRPJIAGYEYREFC-UHFFFAOYSA-N	309.335	3.528	0	50	DHAA	
COc1ccc2c(c1Cl)[C@H](NC[C@H]1C[C@@H](N(C)C)C1)CCC2	903196458	OSAIMHVZFIUYBF-VHDGCEQUSA-N	322.880	3.656	0	50	DHAA	
Cc1ccc(N2CCC[C@H](N[C@@H](C)Cc3ccccn3)C2)cc1	925169657	YQVXKCGLCQOHDJ-HKUYNNGSSA-N	309.457	3.580	0	50	DHAA	
COc1ccc(C(F)(F)F)cc1-c1ccc2c(c1)CN(C)C2=O	1240827127	ZFRVFJSAMJUOEK-UHFFFAOYSA-N	321.298	3.967	0	50	DHAA	
CC(C)c1ocnc1C(=O)Nc1nc2c(F)cccc2s1	1529172033	DHSBLWHDZRBLAK-UHFFFAOYSA-N	305.334	3.799	0	50	DHAA	
C[C@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccncc1	37341	GSEZJWSRFZXCTJ-NSHDSACASA-N	306.818	3.532	0	50	DHAA	
C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1	465561	VIPLIZKTXFHPGQ-NXVVXOECSA-N	324.399	3.578	0	50	DHAA	
CC[C@H](C(=O)Nc1ccsc1C(=O)OC)c1ccccc1	473428	MNLUVYTTZIYEAX-LBPRGKRZSA-N	303.383	3.667	0	50	DHAA	
CC(C)c1ccc(OC[C@H](O)CN[C@@H](C)c2ccccc2)cc1	2692861	MXEAGZWZLNDZPO-QFBILLFUSA-N	313.441	3.901	0	50	DHAA	
Cc1nn(C)cc1NC(=S)Nc1cccc(C(F)(F)F)c1	2798954	GDZHRHCWQCZBSX-UHFFFAOYSA-N	314.336	3.556	0	50	DHAA	
C[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl	4652629	ZFSVAIQWVQYONB-HWMFUMESSA-N	302.245	3.655	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCC[C@@H](C)C2)c1	6556677	JHZGVRGOFWFLNQ-IAGOWNOFSA-N	305.462	3.590	0	50	DHAA	
O=C1N(c2ccccc2)C[C@@H]2C[C@@H](c3ccccc3)N3CCC[C@@]123	11934307	ZXNBPDMXQDQIJU-CUWPLCDZSA-N	318.420	3.629	0	50	DHAA	
CCN(CC)C(=O)c1csc2nc(-c3cccc(F)c3)cn12	12444834	TZKLACZSMLTTDR-UHFFFAOYSA-N	317.389	3.684	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2cccc(C(F)(F)F)c2)no1	15866668	ADPPHBUUJDEISY-CQSZACIVSA-N	324.302	3.979	0	50	DHAA	
O=c1cc(-c2ccccc2)[nH]n1-c1cccc(C(F)(F)F)c1	16478019	FKJVRXKEYBBHHR-UHFFFAOYSA-N	304.271	3.851	0	50	DHAA	
C[C@@H]1CCCN(Cc2ccc(C(=O)N3CCCCCC3)cc2)C1	20456732	IVXPWXABFYTTKK-QGZVFWFLSA-N	314.473	3.935	0	50	DHAA	
Cc1ccc(OC[C@H](O)CNC(C)(C)CC(C)(C)C)cc1C	22147093	QRJRNPCRRILKBV-MRXNPFEDSA-N	307.478	3.848	0	50	DHAA	
CCC1CCC(N2CCN(c3ccc(C(C)=O)cc3)CC2)CC1	23281067	BMTCMNUZQDBHET-UHFFFAOYSA-N	314.473	3.980	0	50	DHAA	
COc1ccc(CN(C(=O)c2ccco2)c2ccccn2)cc1	28292179	QGFJRLPUPYUTKP-UHFFFAOYSA-N	308.337	3.530	0	50	DHAA	
c1ccc(-c2c[nH]nc2C2CCN(Cc3ccccn3)CC2)cc1	67847198	CSWYEOCQIAZITB-UHFFFAOYSA-N	318.424	3.851	0	50	DHAA	
CC(C)c1cc(C(=O)NCCCn2ccc3ccccc32)on1	71097405	PMHLHXWSZBMJQI-UHFFFAOYSA-N	311.385	3.573	0	50	DHAA	
Cc1nn2c(-c3ccccn3)ccnc2c1-c1ccc(F)cc1	71384616	HCZXXOYRLRGYAB-UHFFFAOYSA-N	304.328	3.906	0	50	DHAA	
C[C@H]1c2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2cnco2)c1	117621430	KHKRZNXLEBOTPC-SGTLLEGYSA-N	320.348	3.845	0	50	DHAA	
CSC[C@@H](C)C(=O)Nc1cnccc1-c1cccc(F)c1	177527970	RLHABILUHQEABK-LLVKDONJSA-N	304.390	3.825	0	50	DHAA	
Cc1ccc(CN2CCC[C@H](c3nccn3C)C2)c2cccnc12	215471455	YYCIUTCPWKBZDF-KRWDZBQOSA-N	320.440	3.656	0	50	DHAA	
Cc1cc(CN(C)Cc2ccc([C@H]3CCCO3)s2)ccn1	215696293	BUPGBAIZSKRJGS-MRXNPFEDSA-N	302.443	3.935	0	50	DHAA	
CN1CCCC[C@@H]1CCC(=O)N[C@H](c1ccccc1)C1CC1	225417075	ODZOATBUMWMBEV-IEBWSBKVSA-N	300.446	3.518	0	50	DHAA	
Cc1ccc([C@H](c2ccccn2)N(C)C(=O)C2[C@@H]3CCC[C@@H]23)cc1	230156898	PAZSWPBPOWQZAX-MBOZVWFJSA-N	320.436	3.984	0	50	DHAA	
O=C1[C@@H]2[C@H]3C[C@@H](c4ccccc4)[C@@H](C3)[C@H]2C(=O)N1c1ccccc1	245380979	YQKLMELSMNGRGL-UKNAQKAOSA-N	317.388	3.616	0	50	DHAA	
COc1cccc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2c2ccco2)c1	252517888	UIMPFTZUCHOPDN-IKGGRYGDSA-N	311.381	3.755	0	50	DHAA	
CCCC(O)(CCC)CC(=O)N1CC(C)(C)[C@H]1c1ccncc1	293861021	JOIUVDXYFBXXNS-QGZVFWFLSA-N	318.461	3.713	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@H](O)CC2)c(O)c(C(C)C)c1	295053012	XYVBJXQTWLSBJN-HNNXBMFYSA-N	319.445	3.626	0	50	DHAA	
CC1(C)CN(C(=O)Nc2nc3c(s2)COCC3)CC(C)(C)C1	332197845	HLUBMYLLLURCSD-UHFFFAOYSA-N	323.462	3.506	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2ccc(F)cc2C(F)(F)F)n1	345930302	PKBRCXOUSXINNK-UHFFFAOYSA-N	314.238	3.506	0	50	DHAA	
CC(C)c1cccc(OCC(=O)N[C@@H]2CC(C)(C)OC2(C)C)c1	622492159	OEPWWLPDQKNTNJ-MRXNPFEDSA-N	319.445	3.651	0	50	DHAA	
CC(C)[C@H]1CN(C(=O)c2cccc(CC(=O)O)c2)c2ccccc21	630293841	BSXLVRSSBKHEDL-QGZVFWFLSA-N	323.392	3.714	0	50	DHAA	
CN(C(=O)C1CC(OCc2ccccc2)C1)c1ccccc1F	673797251	QUKXTCZPPZKOFG-UHFFFAOYSA-N	313.372	3.784	0	50	DHAA	
Cc1cc(NC(=S)NCC(F)(F)F)cc(C(F)(F)F)c1	792694429	FVZZWDVWWMUKGB-UHFFFAOYSA-N	316.270	3.863	0	50	DHAA	
O=C(NCCc1csc2ccccc12)N1CCC[C@@H]2C[C@@H]21	806454582	HRUSRONBDRWXNH-DOMZBBRYSA-N	300.427	3.638	0	50	DHAA	
C[C@](CO)(NCc1ccc2c(c1)CCCC2)C1CCCCC1	1461231462	HXMFYQVJKVJLGV-HXUWFJFHSA-N	301.474	3.986	0	50	DHAA	
CC[C@@H](Nc1nccc(N(C)CC)n1)c1ccc(OC)cc1	1529191724	DIVYWUIBHLMDHO-OAHLLOKOSA-N	300.406	3.505	0	50	DHAA	
Cc1ncc(Cl)c(NC[C@H]2CCN(c3ccc(F)cc3)C2)n1	1704315564	KNHYVQAZNMROTG-GFCCVEGCSA-N	320.799	3.516	0	50	DHAA	
CCCC[C@@H]1CN(c2nc(C)ncc2CC)C[C@H](C(C)C)O1	1857715511	VHSUKXSWMYJRFD-IAGOWNOFSA-N	305.466	3.767	0	50	DHAA	
CCc1nnc(-c2cccc(NCc3csnc3C)c2)o1	1875284899	TZVGLOJIGRLJHY-UHFFFAOYSA-N	300.387	3.676	0	50	DHAA	
CC(C)n1nc(-c2ccoc2)nc1-c1ccc(CCN(C)C)cc1	1875336004	PAFRGPFULJAZCD-UHFFFAOYSA-N	324.428	3.890	0	50	DHAA	
CC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1	141352	ZRURCULELYTRNR-UHFFFAOYSA-N	301.198	3.999	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2cc(Cl)ccc2C)c1	299945	JCTAARAEYZNWGU-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CCC(=O)O2	902134	CNIXJDVUMXTEKX-CTRAYCPCSA-N	302.414	3.814	0	50	DHAA	biogenic
C[C@@H]1CCCCN1CCCNC(=O)Nc1ccc(Cl)cc1	2164634	LWGPQGCCDUPZBP-CYBMUJFWSA-N	309.841	3.726	0	50	DHAA	
O=C(CCNc1ccc(Cl)cc1)c1ccc2c(c1)OCO2	2519786	VXDBVHFFFMAVFC-UHFFFAOYSA-N	303.745	3.754	0	50	DHAA	
Cc1ccc2cccc(OS(=O)(=O)c3ccccc3C)c2n1	2980709	RUYYRHMDMMXYHV-UHFFFAOYSA-N	313.378	3.619	0	50	DHAA	
COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1	5526419	GJDZDAKNWSTVBE-UHFFFAOYSA-N	312.756	3.979	0	50	DHAA	
O=C(CSc1nc(-c2ccco2)n[nH]1)c1c[nH]c2ccccc12	5731703	AGGRXXUFSFJSSA-UHFFFAOYSA-N	324.365	3.521	0	50	DHAA	
CC(=O)n1cc(-c2c(O)c3ccccc3oc2=O)c2ccccc21	6493023	UPXQMMGMYZLGGL-UHFFFAOYSA-N	319.316	3.780	0	50	DHAA	biogenic
Cn1cncc1Cn1ccc(-c2cccc(-c3ccoc3)c2)n1	20208719	JOQLLSOGPNPMSC-UHFFFAOYSA-N	304.353	3.592	0	50	DHAA	
CCN1CCN(CCCCOc2cccc3ccccc23)CC1	20390399	HNTXCAHEZSGBDR-UHFFFAOYSA-N	312.457	3.636	0	50	DHAA	
CCC1(CC)C[C@@H]1C(=O)N1CCCC[C@@H]1CCn1ccnc1C	20586663	ALKYUQOTAKVKIY-IAGOWNOFSA-N	317.477	3.789	0	50	DHAA	
CC(C)(C)OC(=O)n1cc(Br)c2c(C=O)cccc21	22865110	PSTUNHJGXRGWHV-UHFFFAOYSA-N	324.174	4.000	0	50	DHAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)c1cc(C(C)C)on1	55211287	YLIVGOXMYGNWPZ-CYBMUJFWSA-N	301.390	3.634	0	50	DHAA	
CCCN(Cc1cccc(Cl)c1)C(=O)c1cnc(CC)nc1	55308807	AUBLPZGTTYZXBM-UHFFFAOYSA-N	317.820	3.745	0	50	DHAA	
COc1ccc(-c2nc3c(s2)CCCC3)c(OC)c1OC	67691257	UBSQILWQSVOOSF-UHFFFAOYSA-N	305.399	3.715	0	50	DHAA	
C=Cc1cccc(CN2CCC[C@]3(CCN(C(=O)C4CC4)C3)C2)c1	67855827	FCQVDBRIEXVOJS-NRFANRHFSA-N	324.468	3.554	0	50	DHAA	
COC[C@H](NC(=O)c1ccc(C2CCC2)cc1)c1ccc(C)o1	188694473	BXSADDPUUNWFQL-KRWDZBQOSA-N	313.397	3.973	0	50	DHAA	
CC(C)Oc1ccccc1CNc1ccc(C(=O)NC2CC2)cc1	192984783	UVPPFNARWNUITL-UHFFFAOYSA-N	324.424	3.978	0	50	DHAA	
O=C1[C@H]2[C@@H]3C[C@H](C[C@H]3c3ccccc3)[C@H]2C(=O)N1c1ccccc1	222374160	YQKLMELSMNGRGL-NLNMYJFZSA-N	317.388	3.616	0	50	DHAA	
COc1ccc2nc(C)cc(C(=O)O[C@]3(C)CCSC3)c2c1	225688877	TUQVUXSMZFNUSX-QGZVFWFLSA-N	317.410	3.604	0	50	DHAA	
C[C@@H]1SCCN(Cc2cnc(Cl)cn2)[C@H]1c1ccccc1	252569065	VWRDNWUQGFJJIE-BLLLJJGKSA-N	319.861	3.809	0	50	DHAA	
O=C(O)[C@@H]1CCCCN1Cc1ccccc1Oc1ccccc1	263580897	WLIMUDLWLHVPMK-KRWDZBQOSA-N	311.381	3.918	0	50	DHAA	
COc1cccc([C@@H]2CCCCN2Cc2nnc(C)s2)c1	299761774	AFYXRSVXKSLGMI-HNNXBMFYSA-N	303.431	3.582	0	50	DHAA	
CC(=O)N[C@@H](CC(C)C)c1nc(C2CCC(C)(C)CC2)no1	347479870	GZNAEUOLOJDHBQ-AWEZNQCLSA-N	307.438	3.977	0	50	DHAA	
COc1ccc2c(c1)OCCN([C@H](C)c1nc3ccccc3o1)C2	374772638	ABBCIBAYRDWONL-CYBMUJFWSA-N	324.380	3.792	0	50	DHAA	
O=C(NCc1cccnc1)N1C[C@@H](c2ccccc2)C2(CCC2)C1	413038532	UAFJJOSVXYJJFL-SFHVURJKSA-N	321.424	3.561	0	50	DHAA	
COc1ccc(NC(=O)N2CCC(c3cccnc3)CC2)cc1	678142459	KBGDUPALDNQONI-UHFFFAOYSA-N	311.385	3.502	0	50	DHAA	
Cc1ccc(C)c([C@H](C(=O)O)N2CCC(C(F)(F)F)CC2)c1	1506415331	XIXYGZKCFNEILZ-CQSZACIVSA-N	315.335	3.703	0	50	DHAA	
C[C@@]1(O)CCOC2(CCN(CCC3CCCCCC3)CC2)C1	1704301007	FXEVDMFHFVUZRG-GOSISDBHSA-N	309.494	3.743	0	50	DHAA	
CCc1ccc(-c2nccn2Cc2cccc(CN(C)C)c2)nc1	1857667361	XSMJIWQYTRBIFW-UHFFFAOYSA-N	320.440	3.617	0	50	DHAA	
C[C@H]1C[C@](C)(NC(=O)Nc2cccc3c2CCCC3)CCO1	1875269957	AZGDZEDUCAYDKK-SCLBCKFNSA-N	302.418	3.645	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@H]3CC[C@@]4(CCOC4)O3)n2)cc1	1875304033	XBZPNRHEKQYUKK-QAPCUYQASA-N	314.385	3.871	0	50	DHAA	
CC[C@H](Nc1cc(NCc2ccccc2)ccn1)c1cnn(C)c1	1875311135	OGUVSZNAPWFYDC-SFHVURJKSA-N	321.428	3.990	0	50	DHAA	
O=C(Nc1cccc2ccccc12)[C@@H]1COc2ccccc2O1	130571	VQJGXKHLSMYYQO-SFHVURJKSA-N	305.333	3.618	0	50	DHAA	
O=C(CCN1CCc2ccccc2C1)Nc1ccccc1Cl	176533	RLYCJSUWRBSMJZ-UHFFFAOYSA-N	314.816	3.727	0	50	DHAA	
COc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1O	201340	JNMQABYLOAKRSJ-UHFFFAOYSA-N	311.425	3.856	0	50	DHAA	
COc1cccc(-n2c(S)nnc2-c2ccc(Cl)cc2)c1	610263	HNTWHZDGMZKGHJ-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	
O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCCC1	621202	UGYKGEDSRUCPII-UHFFFAOYSA-N	308.592	3.648	0	50	DHAA	
COc1cc(C)ccc1OCCCOc1ccccc1C=O	2991170	VJFOTMJEPUFMGG-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
OCc1cnc(SCc2ccccc2)n1Cc1ccccc1	4003038	UHPMDGFWHBXXMC-UHFFFAOYSA-N	310.422	3.716	0	50	DHAA	
O=C(Nc1nccs1)c1ccc(COc2ccccc2)o1	4538389	IKOPCQYHELSJOB-UHFFFAOYSA-N	300.339	3.567	0	50	DHAA	
CCC1CCC(NCc2cc(OC)c(OC)c(OC)c2)CC1	4986213	MOJBYXLZBZOGBV-UHFFFAOYSA-N	307.434	3.771	0	50	DHAA	
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccncc1	5072994	BEUVIHWDUCLOGT-UHFFFAOYSA-N	316.320	3.537	0	50	DHAA	
COc1cccc2c1OC(C)(C)N1N=C(c3ccccc3)C[C@H]21	5915141	GTDYDJGNLKYZNZ-MRXNPFEDSA-N	308.381	3.975	0	50	DHAA	
C/C=C(\C)C(=O)N1CC[C@]2(CCCN(CC3CCCCC3)C2)C1	12718674	VDRAXPKLPVEWHY-ZPRVWAONSA-N	318.505	3.847	0	50	DHAA	
CCn1cc(CNC(=S)Nc2cccc3ccccc23)cn1	13519917	GITBRWAWESCPAN-UHFFFAOYSA-N	310.426	3.543	0	50	DHAA	
Cc1noc2nc(-c3cccs3)cc(C(=O)NC(C)(C)C)c12	13642032	LDYSVOSJMQQMAZ-UHFFFAOYSA-N	315.398	3.788	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)NC(=O)Nc2cccc3ccccc23)n1	20606787	UUUOTFOWEVUEIG-AWEZNQCLSA-N	322.412	3.863	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)Nc1ccc(F)cc1F	33270576	JMQLVSLWMATXDW-CQSZACIVSA-N	321.327	3.939	0	50	DHAA	
CC(C)(C)OC(=O)N1CC(C2CC(=CBr)C2)C1	40449995	BOMUMBHUFIQUDC-UHFFFAOYSA-N	302.212	3.542	0	50	DHAA	
COc1cc(OC)c(Br)c(C)c1Br	57989968	NIWKDLMXFZCPAW-UHFFFAOYSA-N	309.985	3.537	0	50	DHAA	
CC(C)c1nccc(CN(C)Cc2cc(-c3ccccc3)no2)n1	72125496	FAJZOWXROYYVCI-UHFFFAOYSA-N	322.412	3.887	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CC(c4ccncc4)C3)oc2c1	72165683	KFOWHQVBXFWPDX-UHFFFAOYSA-N	306.365	3.684	0	50	DHAA	
O=C([C@@H](c1ccccc1)C1CCCC1)N1CC(c2ccncc2)C1	72166519	MAWBPQNPPRPOMU-FQEVSTJZSA-N	320.436	3.981	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)c1	72432224	PHKLBXZKMONIQU-RBUKOAKNSA-N	323.436	3.676	0	50	DHAA	
Cc1ccc(CN2CCC([C@@H](O)CC(C)C)CC2)c(F)c1F	77555709	LPHZTSQFMHSRJY-INIZCTEOSA-N	311.416	3.892	0	50	DHAA	
CCCCOc1ccc(CN2CCC[C@H]2c2n[nH]c(C)n2)cc1	97823418	TZIRTAOIKNUWLT-KRWDZBQOSA-N	314.433	3.629	0	50	DHAA	
COc1cc(Br)c(Cl)c2cnc(Cl)nc12	116549918	YQYQZNSPBAPDSG-UHFFFAOYSA-N	307.962	3.708	0	50	DHAA	
CC(=O)Nc1ccc(Cl)c(C(=O)NCCC2=CCCCC2)c1	130308887	RAVFIENZXWRSDH-UHFFFAOYSA-N	320.820	3.919	0	50	DHAA	
CN(C)C(=O)c1ccc(COCc2ccc(Cl)cc2)cc1	170604731	AAAVIKBMVMACNW-UHFFFAOYSA-N	303.789	3.759	0	50	DHAA	
C[C@H]1CCN(Cc2cc(C(N)=O)cs2)c2ccccc2S1	225416143	XPYUCBOHQAKYCO-NSHDSACASA-N	318.467	3.738	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	245226571	CZORMLIIFXZLBC-XOUADPBQSA-N	313.784	3.598	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)CSC[C@H]2CCCCO2)o1	265209245	ACTFYLLWPHFAQT-HUUCEWRRSA-N	323.458	3.554	0	50	DHAA	
O=C(Nc1ccccc1-c1nc[nH]n1)c1ccc(F)c(Cl)c1	374271059	LCPPCDVQLIBFJU-UHFFFAOYSA-N	316.723	3.517	0	50	DHAA	
Cc1noc(-c2ccnc(-c3cc(F)cc4cccnc34)c2)n1	426657050	WHQIOXOBWREKQL-UHFFFAOYSA-N	306.300	3.794	0	50	DHAA	
Cc1cccc(F)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1	479499287	DVXHCROLWBIDSM-UHFFFAOYSA-N	317.744	3.727	0	50	DHAA	
COCc1nc(C2CCCC2)n(Cc2ccccc2Cl)n1	584896168	INCADELCBZYHSV-UHFFFAOYSA-N	305.809	3.784	0	50	DHAA	
CN(Cc1noc(C2CCC2)n1)Cc1c(F)cccc1Cl	625057910	FQUPRWFRVFBYQZ-UHFFFAOYSA-N	309.772	3.762	0	50	DHAA	
COc1ccc(CN(C)[C@H](C)Cc2cc(C)ccn2)cc1F	824721388	NKSPOUFEECICNE-CQSZACIVSA-N	302.393	3.601	0	50	DHAA	
COc1cccc([C@H]2C[C@H](NC(=O)c3nccc4occc34)C2)c1	854851778	VDHOYADCUFVNFI-HDJSIYSDSA-N	322.364	3.512	0	50	DHAA	
CN(C)C1(Cn2ccnc2-c2ccc3cccnc3c2)CCCC1	1857689696	VOTVTKCNSMYJGZ-UHFFFAOYSA-N	320.440	3.973	0	50	DHAA	
Cc1ccc2cc(-c3nccn3[C@H]3CC[C@H](O)CC3)c(O)nc2c1	1857692983	CCNKJPBWGVFZIW-SHTZXODSSA-N	323.396	3.588	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)OCCCCn2ccnc2)o1	2325779409	ALKBBDOOMQWKNO-HMQGTJFBSA-N	314.385	3.636	0	50	DHAA	
O=C(OCC[C@H]1CCc2ccccc21)c1csc2cncn12	2325855158	KIFOBAXGCUJGOF-CYBMUJFWSA-N	312.394	3.673	0	50	DHAA	
Cc1ccc2nsnc2c1NC(=O)Cc1ccc(Cl)cc1	97477	JRAVPLQYAXCMRQ-UHFFFAOYSA-N	317.801	3.834	0	50	DHAA	
Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3ccccc3)ccc12	150843	LAZNUEBBRKNKGD-CYBMUJFWSA-N	323.348	3.507	0	50	DHAA	
O=c1cc(-c2cccc(Br)c2)oc2ccc(O)cc12	151093	YHTUWUYJAPGCGX-UHFFFAOYSA-N	317.138	3.928	0	50	DHAA	
c1ccc(-c2cc3c(NC[C@H]4CCCO4)ncnc3s2)cc1	572921	YFCIFEWXTQBVNT-CYBMUJFWSA-N	311.410	3.949	0	50	DHAA	
CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(C)=O)ccc12	2208666	SDLPWPGZLRZVJR-ZDUSSCGKSA-N	302.370	3.800	0	50	DHAA	
CN(CCC(=O)Nc1cccc(Cl)c1)Cc1ccccc1	2760475	GRXVDKKCUHKZAQ-UHFFFAOYSA-N	302.805	3.801	0	50	DHAA	
CC[C@H](C)NCCCCOc1ccc(Br)cc1	2823727	MASXUXOPBHEMES-LBPRGKRZSA-N	300.240	3.996	0	50	DHAA	
CCc1ccc(CN2CCc3cc(OC)c(OC)cc3C2)cc1	4978608	BHRZLDYLUZANKP-UHFFFAOYSA-N	311.425	3.825	0	50	DHAA	
O=C(Nc1nccs1)c1ccoc1COc1ccccc1	5033000	VJCVHFZBWQCTKC-UHFFFAOYSA-N	300.339	3.567	0	50	DHAA	
CC(=O)c1ccc(N2CCN([C@H]3CCC[C@@H](C)C3)CC2)cc1	12385107	GTTRUHLJEHMXKG-BEFAXECRSA-N	300.446	3.590	0	50	DHAA	
O=C(CCc1ccc(F)cc1)Nc1ccc(Br)cn1	20607760	MLCRYRVWFAFHFJ-UHFFFAOYSA-N	323.165	3.555	0	50	DHAA	
COc1ccc(CN(CCO)Cc2ccccc2)c2ccccc12	23281556	SGXFFYXJQNQRIO-UHFFFAOYSA-N	321.420	3.843	0	50	DHAA	
Cc1nn(C)c(Cl)c1C(=O)c1ccc(Cl)cc1Cl	39373677	JXKPGKSFHPGZEQ-UHFFFAOYSA-N	303.576	3.920	0	50	DHAA	
O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCCCCCC1	46455799	LQCITFDTPPNAKG-UHFFFAOYSA-N	301.365	3.622	0	50	DHAA	
OCCCn1cnc(-c2ccccc2)c1COCc1ccccc1	65526422	JALVTYWBJLBCFA-UHFFFAOYSA-N	322.408	3.649	0	50	DHAA	
COc1cccc(-c2nc(C(F)(F)F)nc(C)c2C)c1F	67675046	AJYVKVKUNGTRQS-UHFFFAOYSA-N	300.255	3.927	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)cs1	67726239	NVGPFWHWZKOIFR-UHFFFAOYSA-N	305.447	3.603	0	50	DHAA	
Cc1nn2c(-c3cccnc3)ccnc2c1-c1ccc(F)cc1	71375707	KBCCOPDWGDRFFC-UHFFFAOYSA-N	304.328	3.906	0	50	DHAA	
Cc1ccc2nc(CCn3ccnc3-c3ccoc3)[nH]c2c1C	77394549	WXPNWSGDQGIFEU-UHFFFAOYSA-N	306.369	3.879	0	50	DHAA	
CC[C@H]1C=CCN1C(=O)Nc1c(-c2ccccc2)c(C)nn1C	96139617	IXEQXUBGKJINOU-HNNXBMFYSA-N	310.401	3.578	0	50	DHAA	
N[C@H](c1ccccc1)C1CCN(C(=O)OCc2ccccc2)CC1	113858676	PXEHHIASXKUAMW-LJQANCHMSA-N	324.424	3.735	0	50	DHAA	
C/C(=N\[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F	145556471	WOADMISSFZLHGL-YBYKNVHQSA-N	320.227	3.859	0	50	DHAA	
C[C@@H](NC(=O)c1ccc2[nH]ccc2c1)c1nc2ccccc2[nH]1	171588475	QHVDDTVLHFEZDK-LLVKDONJSA-N	304.353	3.535	0	50	DHAA	
c1coc(CNc2ccc(Cc3nnc4n3CCCCC4)cc2)c1	185379018	XCBNOZGLTPGDKO-UHFFFAOYSA-N	322.412	3.800	0	50	DHAA	
CCCN(C(=O)c1ccccc1NCC[C@H]1CCCO1)C(C)C	189670507	MIRJXUNKTZAABF-MRXNPFEDSA-N	318.461	3.928	0	50	DHAA	
O=C(NCCCc1cc[nH]n1)c1ccc(Oc2ccccc2)cc1	225555941	WIOOAKFWZLQVFC-UHFFFAOYSA-N	321.380	3.565	0	50	DHAA	
CCc1ccc(Cl)c(CC)c1NC(=O)N1CC[C@H](O)[C@H](C)C1	225610362	OQHZEJARZFIVDS-ABAIWWIYSA-N	324.852	3.699	0	50	DHAA	
CCCC1(CNC(=O)c2cc3cc(Cl)ccn3n2)CCC1	225808948	JFKFOYOZNMSOSN-UHFFFAOYSA-N	305.809	3.688	0	50	DHAA	
CCC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)nc2)c1	241124388	JHXFYFCVDRMZGD-UHFFFAOYSA-N	302.761	3.888	0	50	DHAA	
Cc1nnsc1CN1CCC[C@H]1c1nc2ccccc2s1	244742090	OBTVXIIWQABYNZ-LBPRGKRZSA-N	316.455	3.793	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)n(C)n1	253393772	VNGPXUURFQLMEM-GDBMZVCRSA-N	303.450	3.728	0	50	DHAA	
CC(C)n1ccnc1S(=O)(=O)[C@H]1CCc2c(Cl)cccc21	331650775	VLRUJDICLVZFHZ-AWEZNQCLSA-N	324.833	3.579	0	50	DHAA	
Fc1ccc(N2CCC(NCCCC[C@@H]3CCCO3)CC2)cc1	584901520	RBGLOXHBCJMVNK-LJQANCHMSA-N	320.452	3.733	0	50	DHAA	
Cc1cccc([C@@H](NC(=O)c2ccc3[nH]ccc3c2)C2CC2)n1	584901669	AZYPLEPKSVRTCC-SFHVURJKSA-N	305.381	3.752	0	50	DHAA	
CC(=O)c1ncc(C(=O)Nc2ccc3oc(C)cc3c2)s1	825307197	CWPZUTPXBQWING-UHFFFAOYSA-N	300.339	3.653	0	50	DHAA	
O=C(O)c1ccc(CNC[C@@H]2C[C@H]2c2ccccc2)cc1Cl	902463386	NRXFSNDSSWBJAN-HOCLYGCPSA-N	315.800	3.932	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1ccc(SC)cc1)C2	1704301079	IUGSJDFDZJNGME-SJLPKXTDSA-N	319.470	3.830	0	50	DHAA	
Fc1ccc(C(F)(F)F)c(OC[C@H]2CC3CCN2CC3)c1	1857685802	VDMAUYBBWGVKAF-GFCCVEGCSA-N	303.299	3.708	0	50	DHAA	
Cc1cc(C)cc([C@H](O)CN2CC[C@@]3(CCc4ccccc43)C2)c1	1875343998	AXTWIMYUOBWMIX-YADHBBJMSA-N	321.464	3.927	0	50	DHAA	
C[C@@H](CN1CCc2ncncc2C1)c1ccc2ccccc2c1	2325801398	GFLIHBXGROLQEQ-HNNXBMFYSA-N	303.409	3.792	0	50	DHAA	
CC(C)(C)Nc1ccc(-c2noc(-c3ccccc3N)n2)nc1	2325872428	XORTXPRKCDBNSC-UHFFFAOYSA-N	309.373	3.591	0	50	DHAA	
Cc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)ccc12	287767	HJQUDPMFUIOPQC-UHFFFAOYSA-N	312.296	3.502	0	50	DHAA	biogenic
COc1cc(SC)ccc1C(=O)Nc1cccc(C(C)=O)c1	310881	VSWPVWBNCJCACD-UHFFFAOYSA-N	315.394	3.872	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)CSc1ccccc1	379241	KNXWBZHPJBRBAQ-UHFFFAOYSA-N	315.394	3.594	0	50	DHAA	
COc1cccc(F)c1C(=O)Nc1ccc(Br)cc1	409511	ZCIMLQHLQNSDFL-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccncc2)no1	472082	OLRKPTWUWFDQHQ-SNVBAGLBSA-N	301.733	3.925	0	50	DHAA	
COc1ccc(NCc2c(C(F)(F)F)nn(C)c2Cl)cc1	1399216	TWCNJMKBYOKJEJ-UHFFFAOYSA-N	319.714	3.713	0	50	DHAA	
CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1	2811476	IVONYIVSLMHBBS-ZHACJKMWSA-N	313.353	3.888	0	50	DHAA	
COc1cc(CN[C@@H]2CCCc3ccccc32)cc(OC)c1O	2883533	ALTQUELLKAAKGO-MRXNPFEDSA-N	313.397	3.577	0	50	DHAA	
CCCC[C@@H](CC)CNC(=O)C(=O)Nc1ccc(C)c(C)c1	2988534	KDWKFWGVIILFKW-OAHLLOKOSA-N	304.434	3.575	0	50	DHAA	
COc1ccc2c(c1)[C@@H](C1C(=O)CCCC1=O)c1ccccc1O2	4370114	QMVNTVIHMAHSLD-IBGZPJMESA-N	322.360	3.871	0	50	DHAA	
Cc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2	4498465	HORIHSOVHACGHN-UHFFFAOYSA-N	314.410	3.654	0	50	DHAA	
CCOc1ccc(NC(=S)NCCc2ccccc2)cc1	5499885	NBXBHVCFWNUWIW-UHFFFAOYSA-N	300.427	3.614	0	50	DHAA	
CSc1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1	12380932	FEZWRXYSYPXAFG-NSHDSACASA-N	305.374	3.954	0	50	DHAA	
COc1cccc(-c2nc3ccc(C(=O)N(C)C(C)C)cc3o2)c1	14965171	KGHWJECJJKVLHN-UHFFFAOYSA-N	324.380	3.984	0	50	DHAA	
CC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccon1	16602375	GSJHLXVLORTZSI-JTQLQIEISA-N	315.156	3.778	0	50	DHAA	
CC(C)(C)c1cc(Cl)ccc1OCCCN1CCOCC1	20118018	DVSRYOZVHFYRKF-UHFFFAOYSA-N	311.853	3.739	0	50	DHAA	
C[C@@H](C1CCN(CC2Cc3ccccc3C2)CC1)N1CCCC1	20600064	IRDDTSWSQWQKIM-KRWDZBQOSA-N	312.501	3.598	0	50	DHAA	
CCCCN1CCCC[C@H]1C(=O)Nc1ccc2c(c1)C[C@H](C)O2	22078838	PWGKZFRCSNUVMF-YOEHRIQHSA-N	316.445	3.603	0	50	DHAA	
Cc1nsc(NC(=O)N2CCC[C@@H](c3ccccc3C)C2)n1	55183352	BFLVMHKGMVPEPX-CYBMUJFWSA-N	316.430	3.566	0	50	DHAA	
Cc1ccoc1C(=O)N(Cc1ccccc1)Cc1nccs1	55242221	YRYOINWHMRQMHR-UHFFFAOYSA-N	312.394	3.887	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)c1	59740226	KBDUEIAIHSNWRQ-HNNXBMFYSA-N	316.445	3.527	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)Cc1c[nH]nc1-c1ccc(F)cc1	67967164	FIVODZFYOAIJKP-ZDUSSCGKSA-N	310.376	3.804	0	50	DHAA	
COc1cccc([C@@H]2CCCN2Cc2noc(CC(C)C)n2)c1	72126711	FJFQONYMQDTHQU-INIZCTEOSA-N	315.417	3.614	0	50	DHAA	
CCN1CC2(CCC1=O)CCN(Cc1ccc(C)c(C)c1)CC2	91745814	IDICNKRASSDNEN-UHFFFAOYSA-N	314.473	3.528	0	50	DHAA	
CC(C)c1nc(CN(C)[C@@H](C)c2ccc3c(c2)OCCO3)co1	97370445	YFIBSUWDKKYTJE-ZDUSSCGKSA-N	316.401	3.762	0	50	DHAA	
COc1ccccc1O[C@@H](C)CN[C@H](C)c1ccccc1OC	129576572	XDGKRDYEOOQADE-LSDHHAIUSA-N	315.413	3.822	0	50	DHAA	
O=C(NCc1cccc(N2CC=CC2)c1)C1CCC(F)(F)CC1	135450787	LAVNCLGWOWLYRU-UHFFFAOYSA-N	320.383	3.505	0	50	DHAA	
O=C(CC[C@H]1CCCOC1)N1CC=C(c2cccs2)CC1	175710659	NAAIQDFMNWKYMS-CQSZACIVSA-N	305.443	3.571	0	50	DHAA	
Cc1cc(NC(=O)c2c(F)cccc2Br)ccn1	176638236	IJUZMDQUVKDZSI-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
CO[C@H](C)c1cccc(N[C@@H](C)c2ccc(-n3cnnn3)cc2)c1	183092613	XCVZNQGIKUIOMB-UONOGXRCSA-N	323.400	3.543	0	50	DHAA	
C[C@H]1OCC[C@@H]1Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C	195551646	TYVRJRDLAVHGDR-DOMZBBRYSA-N	318.417	3.574	0	50	DHAA	
O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ccncc2)CC1	213350067	XKKWNVVTIOAZEW-MOPGFXCFSA-N	306.409	3.591	0	50	DHAA	
CSCc1cccc(NC(=O)N[C@@H]2CCC[C@@H]3OCC[C@H]32)c1	230157006	DXVXMRUAOZPYQG-XHSDSOJGSA-N	320.458	3.629	0	50	DHAA	
O=C(Nc1nncn1C1CC1)C1CCC(c2ccccc2)CC1	285783164	LUXASCILNXXOBI-UHFFFAOYSA-N	310.401	3.526	0	50	DHAA	
CC(C)(C(=O)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)C1CCC1	450866999	ZEGWSSMPVKIPLH-YOEHRIQHSA-N	319.420	3.846	0	50	DHAA	
COc1cc(NC(=O)c2c(F)cccc2OC)c(C)cc1C	478546488	ZUCHPISGDXURRP-UHFFFAOYSA-N	303.333	3.712	0	50	DHAA	
Clc1ccc(-c2cc(CN[C@H]3CCCSC3)on2)cc1	534672333	RYSPUAHGONDASJ-ZDUSSCGKSA-N	308.834	3.980	0	50	DHAA	
COCC1(CNc2ccc3cccc(OC)c3n2)CCCC1	534676880	IZPBWXGBTDMNEQ-UHFFFAOYSA-N	300.402	3.862	0	50	DHAA	
COCCC1CCN(c2cc(C)c3ccc(F)cc3n2)CC1	1506402488	NVRMAWKNSKYRKJ-UHFFFAOYSA-N	302.393	3.935	0	50	DHAA	
NC[C@@H](C(=O)N1CCC[C@H](C2CCCCC2)C1)c1ccccc1	1875269096	FHFJICNAYGIWPY-RBUKOAKNSA-N	314.473	3.548	0	50	DHAA	
c1ccn2ncc(CNCc3ccc(-c4ccsc4)nc3)c2c1	2325859056	MDMUKWYLINOSOO-UHFFFAOYSA-N	320.421	3.748	0	50	DHAA	
O=C1CCc2ccccc2CN1Cc1ccc(F)c(Cl)c1	2356152858	DDHHLSGOUMBKLU-UHFFFAOYSA-N	303.764	3.954	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccccc1	30653	UQACLMGFODOEJL-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
Clc1ccc(NCc2nnc3n2CCCCC3)cc1Cl	392209	KHTMGWLXJSVXMW-UHFFFAOYSA-N	311.216	3.923	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCc1ccc(F)cc1	461713	GFPVOEFEWWXHAU-LBPRGKRZSA-N	321.779	3.871	0	50	DHAA	
Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3o2)no1	615427	LEIXZLDHSDGLSE-UHFFFAOYSA-N	323.761	3.508	0	50	DHAA	
C[C@@H](CCCC(C)(C)O)NC1CCN(Cc2ccccc2)CC1	758076	FSXPYFBSTADPHH-KRWDZBQOSA-N	318.505	3.570	0	50	DHAA	
CC(=O)CCc1ccc(OCCCN2CCC(C)CC2)cc1	4841719	DZAGTDBLILVYNL-UHFFFAOYSA-N	303.446	3.709	0	50	DHAA	
CCCSc1nc2sc3c(c2c2nncn12)CC[C@H](C)C3	6700641	RZVMEOJWRCJDQI-VIFPVBQESA-N	318.471	3.966	0	50	DHAA	
CCN(CC)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12	11902486	KDZAZGXVRYQSSO-UHFFFAOYSA-N	317.389	3.684	0	50	DHAA	
Cc1cc(O[C@H](C)C(=O)Nc2ccncc2)cc(C)c1Cl	12951056	QDUZFUVVDJRFHY-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@H](CCc2ccc(F)c(F)c2)C1	15070999	KAALEHBGCAADDQ-OAHLLOKOSA-N	319.399	3.841	0	50	DHAA	
O=C1Cc2cc(NC(=O)c3cc4ccccc4s3)ccc2N1	20450294	PFCUWCNAKWETHX-UHFFFAOYSA-N	308.362	3.648	0	50	DHAA	
COc1cccc(CN(CC(C)C)C(=O)c2cccc(O)c2)c1	55074633	PQKCHWXVNMBYBO-UHFFFAOYSA-N	313.397	3.699	0	50	DHAA	
Cc1nc(CN(C)Cc2ccc3c(c2)Cc2ccccc2-3)no1	65431206	MEVRJRXKVHKQRV-UHFFFAOYSA-N	305.381	3.581	0	50	DHAA	
Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1C	65739837	PTEWDAPRSIQFDE-UHFFFAOYSA-N	319.408	3.728	0	50	DHAA	
CCCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CCCC[C@H]1O	72117735	IKYYMCXSPSLQHQ-HUUCEWRRSA-N	310.825	3.887	0	50	DHAA	
O[C@@H](Cn1ccnc1-c1ccc2ccccc2n1)c1ccccc1	82106372	DTIIQRJWSWUVIH-IBGZPJMESA-N	315.376	3.832	0	50	DHAA	
Cc1ccc(-c2ncccc2C(=O)N2C[C@H]3CC[C@@H]2C3)cc1C	97179435	PMOSIVXZDPHIHR-DOTOQJQBSA-N	306.409	3.990	0	50	DHAA	
Cc1cccc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)c1C	146380694	ZBUQOISZAAGXDU-UHFFFAOYSA-N	306.365	3.706	0	50	DHAA	
CC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1cccnc1	154074895	SJFSXHFRFWRLQA-HUUCEWRRSA-N	320.348	3.773	0	50	DHAA	
CC(C)(C)CCS(=O)(=O)N1CCC[C@@H]1C1CCCCC1	170626480	YTUCAAWUNOHWNH-OAHLLOKOSA-N	301.496	3.797	0	50	DHAA	
CC[C@@H](O)C1CCN(Cc2[nH]c3ccccc3c2Cl)CC1	216089777	QRCBQYYIURHSKU-MRXNPFEDSA-N	306.837	3.804	0	50	DHAA	
Cc1cnccc1CN(C)C(=O)CCSCc1ccccc1	223283391	UCEXIVOCRIQEBA-UHFFFAOYSA-N	314.454	3.672	0	50	DHAA	
COc1ccc(Br)c(CNc2ccccc2CO)c1	227846725	HBBMUQXLFOWCJJ-UHFFFAOYSA-N	322.202	3.562	0	50	DHAA	
C[C@@H](O)CCCn1cc(C(=O)c2ccc(O)cc2)c2ccccc21	230858441	JXSIBZRVKUYYOZ-CQSZACIVSA-N	323.392	3.739	0	50	DHAA	in-vitro
CCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1	231418876	XPLKESGUXAXMDL-UHFFFAOYSA-N	321.442	3.563	0	50	DHAA	
CC(C)C[C@H](C(=O)Nc1nc2c(s1)CCC2)n1cccc1	253403241	GZHSCAGGFRUIKW-CYBMUJFWSA-N	303.431	3.659	0	50	DHAA	
Fc1c(S)cc(Br)c(Br)c1F	263624986	VTZURFLEHDKTIM-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
Cc1ccc2cc(C(=O)N[C@@H](C3CC3)C(F)(F)F)ccc2n1	288538440	IZUYBGFVXUVLDD-AWEZNQCLSA-N	308.303	3.614	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@@H]2CSCCS2)o1	299743168	MGCPLKDOVGZGKD-DCAQKATOSA-N	314.476	3.509	0	50	DHAA	
C[C@H]1CCCC[C@@H]1c1nc(-c2cn(C)nc2C(F)(F)F)no1	331593882	PCTDCSJPSUKJAB-IUCAKERBSA-N	314.311	3.783	0	50	DHAA	
O=c1c2cc(Cl)ccc2nc(S)n1-c1ccc(Cl)cc1	334160158	XGFYUGRMLPESFO-UHFFFAOYSA-N	323.204	3.981	0	50	DHAA	
C[C@@H](c1nc2ccccc2o1)N1CCOCC2(CCCC2)C1	364328652	OKGDAQXXKLBRQR-AWEZNQCLSA-N	300.402	3.781	0	50	DHAA	
CCc1nc(C)c(C(=O)NCC2(c3ccccc3)CCCC2)o1	561088985	DFKUBKIVQXCLOA-UHFFFAOYSA-N	312.413	3.787	0	50	DHAA	
C[C@H]1Cc2cccc(F)c2N(C(=O)c2coc(C3CCC3)n2)C1	876418025	RRBSEVZBZZAYQI-NSHDSACASA-N	314.360	3.920	0	50	DHAA	
COc1ccc2nccc(N3CCC[C@H]3c3cc(C)on3)c2c1	891699491	CTJNPHJOROPKIB-SFHVURJKSA-N	309.369	3.881	0	50	DHAA	
Cc1occc1CNc1nc(Cl)nc2c1cnn2C(C)C	891964569	FUFXCCGCUUAKEP-UHFFFAOYSA-N	305.769	3.574	0	50	DHAA	
Cn1cc(CCN[C@@H]2CCCc3ncccc32)c2ccccc21	2325856308	JWIPLGAWHOYPRM-LJQANCHMSA-N	305.425	3.783	0	50	DHAA	
COc1ccc(OC)c(NC(=S)Nc2ccc(F)cc2)c1	143207	HFJKFHFTSHCZSU-UHFFFAOYSA-N	306.362	3.652	0	50	DHAA	
c1coc(CNc2nc3ccccc3n2CCN2CCCCC2)c1	350257	OKJBRQGNLMMBIK-UHFFFAOYSA-N	324.428	3.727	0	50	DHAA	
COc1c(Cl)cc(C(=O)NCc2ccccc2)cc1Cl	452023	SPAYLYSPCWYGEK-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
Cc1nn(C)cc1CNC(=O)c1sc2ccccc2c1Cl	2754674	LFADFWHFMCMYSY-UHFFFAOYSA-N	319.817	3.527	0	50	DHAA	
CCOc1cc([C@@H]2CC(=O)Nc3cc(C)c(C)cc32)ccc1O	2772056	QHALZACAAMKUSS-AWEZNQCLSA-N	311.381	3.882	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=S)NC[C@@H](O)c1ccccc1	4682534	HXQCRQSNOQDWEO-OAHLLOKOSA-N	320.845	3.668	0	50	DHAA	
CCOc1ccc(-c2n[nH]cc2-c2ccc(OC)cc2)c(O)c1	5817634	NQHWIODXBPOLRU-UHFFFAOYSA-N	310.353	3.857	0	50	DHAA	
CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O	5833141	KDGNUAXXLOXXLN-KRWDZBQOSA-N	311.381	3.583	0	50	DHAA	
CCCc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1	6469551	GKGNWGCCFCCCSH-UHFFFAOYSA-N	309.413	3.940	0	50	DHAA	
C[C@H]1C[C@H](C)CN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1	6725664	KFQRDWWPWCOGNM-RYUDHWBXSA-N	314.351	3.622	0	50	DHAA	
Cc1cccc(CN2CC[C@@H](NC3CCCCC3)CCC2=O)c1	12328355	BJMXGBOYUXOYAU-IBGZPJMESA-N	314.473	3.798	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(Br)cc1)c1ccccn1	13331903	UHSHPOOYJWLDSQ-SNVBAGLBSA-N	320.190	3.727	0	50	DHAA	
COC(=O)c1cccc(NC(=S)NCCC2=CCCCC2)c1	13483244	LAHMZLFZCKAUQV-UHFFFAOYSA-N	318.442	3.650	0	50	DHAA	
CCC(=O)N(Cc1cc2ccc(C)cc2nc1N(C)C)C1CC1	14964736	BIHWMLUCRHJGIK-UHFFFAOYSA-N	311.429	3.510	0	50	DHAA	
Cc1ccc(NC(=O)OC[C@@H]2CCCN3CCCC[C@@H]23)cc1	15240429	YCRSHLANMADACD-RDJZCZTQSA-N	302.418	3.808	0	50	DHAA	
Cc1nn(C(C)C)c2[nH]c(-c3cc4c(cc3Cl)OCO4)nc12	19637524	LZYUVQKUEKFHCN-UHFFFAOYSA-N	318.764	3.698	0	50	DHAA	
COc1ccc2[nH]c(-c3nc(CCc4ccccc4)n[nH]3)cc2c1	65405294	XYKJXEQOQGLRNR-UHFFFAOYSA-N	318.380	3.747	0	50	DHAA	
OCc1ccc(-c2nccn2CCc2ccccc2Cl)o1	67847822	SGOPMASIHZLQQD-UHFFFAOYSA-N	302.761	3.532	0	50	DHAA	
c1ccc(Cc2noc(-c3ccc(-c4cccnc4)nc3)n2)cc1	72152696	BGMHMJWNOOUTEM-UHFFFAOYSA-N	314.348	3.784	0	50	DHAA	
Cc1cc(CN(C)[C@H](C(=O)O)c2ccc(C(C)(C)C)cc2)on1	95375006	XWNBUXCUMFEEAV-INIZCTEOSA-N	316.401	3.538	0	50	DHAA	
C[Si](C[C@@H](O)c1ccccc1)(c1ccccc1)c1ccccc1	169817609	ZIGPROATVXVZKG-OAQYLSRUSA-N	318.492	3.613	0	50	DHAA	
CSCC[C@@H](NCc1ccc(-c2ccccc2)s1)C(=O)O	170612812	NDFVQTBWYRSJNN-CQSZACIVSA-N	321.467	3.711	0	50	DHAA	
Cc1cccc(O)c1NC(=O)[C@H]1C[C@@H]1c1ccc(F)c(F)c1	183039902	LUORGMNXITWJID-NEPJUHHUSA-N	303.308	3.721	0	50	DHAA	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@H]1c1ccc(Cl)cc1	189232850	CVIHJIVIVAONIQ-INIZCTEOSA-N	317.820	3.586	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(CC(=O)O)cn2)cc1)N1CCCCC1	215763116	IFTZKUSWEQCVCV-OAHLLOKOSA-N	324.424	3.923	0	50	DHAA	
Cc1ccc(C(F)(F)F)cc1C(=O)N(C)C[C@H]1CCCCO1	219528479	LVMWINPQYUPYSY-CYBMUJFWSA-N	315.335	3.655	0	50	DHAA	
CC(C)[C@@H](NC(=O)OC(C)(C)C)c1nc(-c2ccccc2)no1	227156433	NNOQUHFUDUIXQF-CYBMUJFWSA-N	317.389	3.958	0	50	DHAA	
Nc1cc(Br)c(C(F)(F)F)cc1Br	263623430	HKLXTNAFPBNHFY-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
O=C(c1sccc1Cl)N1CCCCC[C@@H]1c1ncon1	286189275	VKMLPZRNFQVHQI-SNVBAGLBSA-N	311.794	3.542	0	50	DHAA	
Nc1c(C(=O)N2CCC[C@@H]2C2CCC2)ccnc1-c1ccccc1	375101382	OJXQXYBYLBAFAA-QGZVFWFLSA-N	321.424	3.736	0	50	DHAA	
C[C@@H]1C[C@@H](C)[C@@H](C(=O)Nc2nc3c(Cl)cccc3s2)O1	407957849	NBNPUJAXCCATDQ-RWYTXXIDSA-N	310.806	3.702	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)NCCC1CC(F)(F)C1	457216586	POJCDNFWVVMDCL-UHFFFAOYSA-N	321.289	3.800	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2cc3c([nH]2)CCOC3)c2ccccc21	457772436	XOWTVULNJLQZFS-HNNXBMFYSA-N	324.424	3.878	0	50	DHAA	
Cc1cccc2oc(C(=O)Nc3cc([C@@H]4CCCO4)[nH]n3)cc12	824456725	WRXZWVDYUOYVKN-AWEZNQCLSA-N	311.341	3.568	0	50	DHAA	
c1cncc([C@@H]2C[C@H](NC[C@@H]3CCc4ccccc43)CCO2)c1	894735518	BZFCTFFNNWJWJH-HQRMLTQVSA-N	308.425	3.621	0	50	DHAA	
Cc1[nH]nc(C(F)(F)F)c1-c1cccc(Cn2cccn2)c1	2325826118	PLLOMVFYTCFNER-UHFFFAOYSA-N	306.291	3.649	0	50	DHAA	
Cc1ccccc1Cn1cc(NC(=O)c2ccc(F)cc2)cn1	356108	NTGPDWAJBPTPOR-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)C[C@H](C)O1	397268	FQBNCZFHMJMLHD-IUCAKERBSA-N	303.189	3.635	0	50	DHAA	
COc1ccc(C(=O)c2coc3ccc(Cl)cc3c2=O)cc1	431896	NVHXJMYVJRMNBH-UHFFFAOYSA-N	314.724	3.686	0	50	DHAA	
CCOC(=O)Nc1ccc(NC(=O)c2c(F)cccc2F)cc1	4869269	VPUMXBNDRAWSBF-UHFFFAOYSA-N	320.295	3.786	0	50	DHAA	
O=C(C1CCCCC1)N1CCC[C@H](Nc2ccc(F)cc2)C1	12429683	JGBOCRRAYIAYFA-KRWDZBQOSA-N	304.409	3.809	0	50	DHAA	
O=S(=O)(Cc1ccccc1Cl)Nc1ccc(F)c(F)c1	16579100	MILBWLMEKADXBP-UHFFFAOYSA-N	317.744	3.560	0	50	DHAA	
CC(C)n1cc(CN(C)C(=O)CCc2cccc(Cl)c2)cn1	19837751	AHLOHJYTTGCBPK-UHFFFAOYSA-N	319.836	3.709	0	50	DHAA	
C[C@@H](c1ccccc1)N1CCC(NC(=O)C[C@H]2C=CCC2)CC1	116064537	KNBUJIIDSPCBBR-IRXDYDNUSA-N	312.457	3.685	0	50	DHAA	
C[C@H](NCc1cccc(N(C)C)c1)c1ccc(-n2ccnc2)cc1	119907470	KPSBUINJTBEGJT-INIZCTEOSA-N	320.440	3.789	0	50	DHAA	
CC(C)=CCC[C@H](C)N[C@H]1CCO[C@@H]1c1c(C)nn(C)c1C	275390926	BYHJGCOZCMHQDC-OWQGQXMQSA-N	305.466	3.591	0	50	DHAA	
Cc1cc2c(Nc3ccn(CCC(C)C)n3)ncnc2s1	302038016	QFSCMZFIGVBXIK-UHFFFAOYSA-N	301.419	3.986	0	50	DHAA	
CCOc1cc(Cl)ccc1-c1nnc([C@H]2CCCOC2)o1	886071944	JIIKBQROXGJNCM-JTQLQIEISA-N	308.765	3.683	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NC(=O)c1ccsc1C(F)F	935963649	RSUOPWAWDAKSPO-UHFFFAOYSA-N	314.357	3.956	0	50	DHAA	
Cc1cn(C)nc1CNc1ccc(-c2cnc(C3CC3)o2)cc1	1461334071	WYHJMRSFHQCDAR-UHFFFAOYSA-N	308.385	3.873	0	50	DHAA	
Cn1ncc([C@@H]2C[C@H]2C(C)(C)C)c1CNC(=O)OC(C)(C)C	1875272775	OUBZQRRPCRXBHT-WCQYABFASA-N	307.438	3.594	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@@H]3CCC3(C)C)[C@@H]2C)cc1F	1875298343	XTMIAXQBUXPXIX-YUELXQCFSA-N	319.420	3.975	0	50	DHAA	
Oc1cc(C(F)(F)F)ccc1-c1cnn(-c2ccccn2)c1	1875320187	KJABVUOLGPABSV-UHFFFAOYSA-N	305.259	3.659	0	50	DHAA	
CCc1cc(OC)c(OC[C@H](OC)C2CCCC2)c(OC)c1	1875357300	ALMXFTXMYVFWKX-KRWDZBQOSA-N	308.418	3.850	0	50	DHAA	
O=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1	29168	LYOLGSZLKNUACY-UHFFFAOYSA-N	302.377	3.924	0	50	DHAA	
Cc1cc(OCc2nc(-c3cccnc3)no2)cc(C)c1Cl	91990	YLFQOEFNGFOMSZ-UHFFFAOYSA-N	315.760	3.981	0	50	DHAA	
COc1ccc(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)cc1	96682	OOWIWNWBSUGIHK-QGZVFWFLSA-N	324.424	3.740	0	50	DHAA	
Fc1cccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)c1	208079	SGCPWIVVVWJRJQ-MRXNPFEDSA-N	310.397	3.702	0	50	DHAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	398700	YRHPZOHJQBKKAC-NXEZZACHSA-N	314.168	3.599	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccnc2)cc1	454692	QZKPONCXCXPRPI-UHFFFAOYSA-N	313.426	3.506	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)Nc1ccccc1	470116	NTXFRFJWRHBCAY-CYBMUJFWSA-N	311.385	3.859	0	50	DHAA	aggregator
CCc1sc2[nH]c(=S)n(-c3ccccc3)c(=O)c2c1C	522014	ACXAKVUCXZQBHU-UHFFFAOYSA-N	302.424	3.981	0	50	DHAA	
CCc1ccc(OCCOCCOc2ccccc2OC)cc1	2986962	HMZUZWTWUUBVPT-UHFFFAOYSA-N	316.397	3.732	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2ccccc2OC(F)F)c(C)c1	4841062	MAVDUUHVCZNPOO-UHFFFAOYSA-N	321.323	3.922	0	50	DHAA	
CCOc1ccccc1NC(=O)Nc1ccc(NC(C)=O)cc1	6699960	JUBNPILTFRLWOF-UHFFFAOYSA-N	313.357	3.688	0	50	DHAA	
CC(C)N1CCC(NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1	12382494	WMCBOPKFPKWTIX-UHFFFAOYSA-N	318.505	3.582	0	50	DHAA	
Cc1cc(C)c(Cn2c(CCCO)nc3ccccc32)c(C)c1	13282892	BRGXKVQERXTHJP-UHFFFAOYSA-N	308.425	3.935	0	50	DHAA	
Fc1ccc(CCNC(=S)NCc2ccc(Cl)cc2)cc1	13330945	QLFGFJKZFDQMGV-UHFFFAOYSA-N	322.836	3.686	0	50	DHAA	
O=C(Nc1cccnc1Cl)c1cc(-c2ccccc2F)no1	20491417	WPFBLYFQFCDLDA-UHFFFAOYSA-N	317.707	3.781	0	50	DHAA	
Oc1ccc2c(Br)c(O)ccc2c1Br	34406312	COJNHIANORGBGY-UHFFFAOYSA-N	317.964	3.776	0	50	DHAA	in-vitro
CC(C)(C)OC(=O)N1CCC2(CCC(CC(=O)O)CC2)CC1	51943374	SKPPKBVHYIOFPC-UHFFFAOYSA-N	311.422	3.669	0	50	DHAA	
CC[C@@H](C)N(Cc1ccsc1)C(=O)c1ccc(CO)cc1	55255435	PLJCUFMTYBVOAZ-CYBMUJFWSA-N	303.427	3.681	0	50	DHAA	
CCCN1CCC(CC(=O)Nc2ccnn2[C@H](C)C(C)C)CC1	55270592	ATBKAFWBTXKZDN-OAHLLOKOSA-N	320.481	3.551	0	50	DHAA	
CCc1oc2ccccc2c1-c1nccn1Cc1cnn(C)c1C	71780032	DSTYIFBGCCKLRB-UHFFFAOYSA-N	320.396	3.949	0	50	DHAA	
COC[C@H]1CCN(C(=O)Nc2ccc(Cl)c3ccccc23)C1	95522651	RINJJTTVZRRRHJ-LBPRGKRZSA-N	318.804	3.993	0	50	DHAA	
COc1cc(-c2nn(C)c3cccc(C)c23)cc(OC)c1OC	96131318	UIHBEGLUOZHSGU-UHFFFAOYSA-N	312.369	3.575	0	50	DHAA	
c1ccc(Nc2nc(N[C@H]3C[C@H]4CC[C@H]3C4)c3nc[nH]c3n2)cc1	101351056	SLLSODGWHDUMRG-OBJOEFQTSA-N	320.400	3.697	0	50	DHAA	in-vitro
CCCCN(Cc1ccc(F)cc1)C(=O)c1cnc(C)nc1C	102536118	MTRDTLKZAACULL-UHFFFAOYSA-N	315.392	3.675	0	50	DHAA	
COc1nc(C(=O)Nc2cc(Cl)ccn2)cc2ccccc12	114324491	UQAOBQUFXKYJJE-UHFFFAOYSA-N	313.744	3.544	0	50	DHAA	
CC(C)CNC(=O)[C@H](C)N[C@H](C)c1cccc(C(F)(F)F)c1	151498041	PSSWKDWNGFYSJB-NEPJUHHUSA-N	316.367	3.517	0	50	DHAA	
Cc1ccc(-c2nc(C)c(C(=O)O)s2)c(Br)c1	164129536	JTTNATIZTMDYFT-UHFFFAOYSA-N	312.188	3.888	0	50	DHAA	
O=Cc1c[nH]c2cc(Br)c(Br)cc12	198368276	YQUFUBJNKCIXAA-UHFFFAOYSA-N	302.953	3.505	0	50	DHAA	
Cc1nc(O)c(C(=O)NCCSC2CCCCC2)c(C)c1C	253536155	AQQGGYGBDPILNL-UHFFFAOYSA-N	322.474	3.508	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)c2ccc3c(c2)CCC3)c1	263323214	NZYQKNCMCUYNSW-GFCCVEGCSA-N	309.365	3.616	0	50	DHAA	
CCCc1nc(COc2ccc3c(c2)CCCC(=O)N3)cs1	270634420	WEZXHWCMDVYAPF-UHFFFAOYSA-N	316.426	3.949	0	50	DHAA	
Cc1cc(NC(=O)c2cc[nH]c2C)cnc1N1CCCC[C@@H]1C	272582998	YKZLDVYWEGYCHW-ZDUSSCGKSA-N	312.417	3.658	0	50	DHAA	
Cc1cccc(F)c1NC(=O)NC[C@@H]1CCOC2(CCC2)C1	455081075	GZEMHHGCQMAEKA-CYBMUJFWSA-N	306.381	3.605	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@H](C)n3cc(C)cn3)ccc21	952982210	FTUGSEILRBHESD-AWEZNQCLSA-N	310.401	3.674	0	50	DHAA	
CC(C)c1ccc(CC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)cc1	1704338696	XRGSTOCVUNQEAY-UYAOXDASSA-N	315.457	3.506	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1ccccc1Cl)C2	1704358686	QSJDOKFWFVYJFE-NVXWUHKLSA-N	307.821	3.761	0	50	DHAA	
O=C(c1ccc2scnc2c1)N1CC[C@@H]1c1cccs1	1857685991	DDWAIXHUHARJMY-GFCCVEGCSA-N	300.408	3.945	0	50	DHAA	
CC(=O)c1cccc(OS(=O)(=O)c2cc(C)c(C)cc2C)c1	1875302235	GKNGLGROWFLRED-UHFFFAOYSA-N	318.394	3.582	0	50	DHAA	
C[C@@H](CC1CCC1)NC(=O)c1cc(O)nc(-c2ccccc2)c1	1875336589	CBVQINGLONIPSQ-ZDUSSCGKSA-N	310.397	3.763	0	50	DHAA	
Cc1cccc(-n2cnc3cc(C(=O)N4CCCCC4)ccc32)c1	216252	YQNOQZALLOQMPY-UHFFFAOYSA-N	319.408	3.960	0	50	DHAA	in-vitro
COc1cc(C(=O)Oc2cccc(C)c2C)cc(OC)c1OC	363982	YEJGQPKUZPBMMY-UHFFFAOYSA-N	316.353	3.548	0	50	DHAA	
Cc1cc(OCc2nc(-c3cccnc3)no2)ccc1Cl	455341	ZHSXSENBOMTCOL-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
COc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12	489733	HGSATNLIHMOAMJ-UHFFFAOYSA-N	321.376	3.510	0	50	DHAA	biogenic
COc1ccc(OCCCC(=O)N[C@@H](C)c2ccccc2)cc1	1778215	SURFBHJSULCRFD-HNNXBMFYSA-N	313.397	3.732	0	50	DHAA	
Cc1ccc(F)cc1NC(=O)/C=C/c1ccc2c(c1)OCCO2	2549264	ZIGYSLLAGIOUNP-QPJJXVBHSA-N	313.328	3.557	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=O)c3cc(F)ccc3F)ccc12	2763620	SHVOZCUBAOUQPO-UHFFFAOYSA-N	315.275	3.632	0	50	DHAA	
CCCCC(=O)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O	3005094	ZAHNETYOZZDLNH-UHFFFAOYSA-N	322.364	3.616	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccc(F)cc2)on1	3907614	WAPZMWBQCGLTIV-VXGBXAGGSA-N	302.349	3.884	0	50	DHAA	
CC(C)c1ccc([C@H](CC(=O)O)NC(=O)c2cccs2)cc1	4089471	DMMKCNCQCHFLCX-AWEZNQCLSA-N	317.410	3.817	0	50	DHAA	
CC(C)(C)c1cc(CN2CCC[C@H](O)C2)cc(C(C)(C)C)c1O	4990173	FUQNVSQQCQUZOK-HNNXBMFYSA-N	319.489	3.944	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1	9231675	BJRJZAVRHWXWEA-UHFFFAOYSA-N	310.397	3.852	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2ccc(F)cc2)on1	33270024	NFTUBWPLIFXFGU-OAHLLOKOSA-N	302.349	3.914	0	50	DHAA	
COc1ccc(-c2nc3ccccc3[nH]2)cc1CN1CCCC1	55368900	DDSJDSLRDUGRSO-UHFFFAOYSA-N	307.397	3.834	0	50	DHAA	
CC(=O)c1ccc(-c2nccc(CCC(F)(F)F)n2)s1	71758753	BBLCBWCLWNORPK-UHFFFAOYSA-N	300.305	3.903	0	50	DHAA	
O=S(=O)(c1ccccc1Br)C1CCCCC1	85476886	IWSGDIBOLMNHFL-UHFFFAOYSA-N	303.221	3.556	0	50	DHAA	in-vitro
Cc1nnsc1C(=O)N(c1cccc2cccnc12)C1CCC1	170612296	PIIKGCCMNHLCNV-UHFFFAOYSA-N	324.409	3.594	0	50	DHAA	
CCC[C@@H](Nc1ccc(N2CCOCC2)cn1)c1ccsc1	187839248	HSFKUHSIKBMXIC-MRXNPFEDSA-N	317.458	3.933	0	50	DHAA	
COc1ccc2[nH]c(CN(C)CCC3(O)CCCC3)c(C)c2c1	216065298	CZJKCWIZIANCSL-UHFFFAOYSA-N	316.445	3.612	0	50	DHAA	
CO[C@@H](c1ccccc1F)[C@H](C)NCc1cc(F)cc(F)c1	241121745	JDQWVTNSQMTIOX-APPDUMDISA-N	309.331	3.970	0	50	DHAA	
CCOC(=O)[C@@H](C)Sc1cc(C(F)(F)F)cc(Cl)n1	263622753	AOKKJKXUHGTXJQ-ZCFIWIBFSA-N	313.728	3.798	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CCCC[C@@H]2c2nccs2)s1	299789148	XKVYWGJPTGKCPO-LLVKDONJSA-N	321.471	3.838	0	50	DHAA	
Cc1cccc2c1OCC[C@@H]2Nc1nc(O)c2ccccc2n1	302745526	FKGZCZBKOXFWBZ-HNNXBMFYSA-N	307.353	3.580	0	50	DHAA	
C[C@H](c1ccncc1)N(C)C(=O)Cc1cccc2ccccc12	342474680	OLKHUOBTTPHHTO-OAHLLOKOSA-N	304.393	3.997	0	50	DHAA	
CC(C)n1ccc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)n1	372768461	LVBAZEKOXFIDCL-MRXNPFEDSA-N	311.429	3.730	0	50	DHAA	
CCCN1C[C@H](NCc2cccc3c2oc2ccccc23)CC1=O	952963865	LIUBHXKTZVSBPN-OAHLLOKOSA-N	322.408	3.687	0	50	DHAA	
CCc1nc(C)c([C@@H](C)N(C)Cc2ccnc(Cl)n2)s1	1616037455	BPKFLWCOYXAHFP-SNVBAGLBSA-N	310.854	3.650	0	50	DHAA	
Oc1cnc2cccc(-c3ccc(Cc4nnco4)cc3)c2c1	2325869365	KSUVMWVYKRRBQZ-UHFFFAOYSA-N	303.321	3.581	0	50	DHAA	
CNc1cncc(Nc2ccc(-c3cccc(F)c3F)cn2)n1	2356149243	QFDLQYLQWLNFLY-UHFFFAOYSA-N	313.311	3.602	0	50	DHAA	
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3	85514	VSSSHNJONFTXHS-UHFFFAOYSA-N	309.287	3.511	0	50	DHAA	in-vitro
COC(=O)c1cc(-c2cc(OC)ccc2OC)nc2ccccc12	372102	CMQUGJORRIQRJI-UHFFFAOYSA-N	323.348	3.706	0	50	DHAA	
CC[C@@H](C)CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	2994021	BXRMUOJFVNNURK-NXEZZACHSA-N	304.217	3.923	0	50	DHAA	
O=C(NCc1cccs1)c1cc(-c2ccc(Cl)cc2)on1	3907666	GUHDHEJSGAYCNT-UHFFFAOYSA-N	318.785	3.987	0	50	DHAA	
COc1ccc(NC(=O)CCc2cccc(OC)c2Cl)cc1	4542836	IBDOIOKAOJCFTD-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
COc1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1	4867902	ZLTDNCXCXYYQTB-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
COc1ccccc1O[C@@H](C)C(=O)Nc1cccc(Cl)c1	5965358	PCKDHNVURVMICX-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
CCN(C(=O)c1nc(SC)ncc1Cl)c1cccc(C)c1	6729934	RVDNFTDTAMZQTA-UHFFFAOYSA-N	321.833	3.827	0	50	DHAA	
COCCN(Cc1nc(-c2cc(F)cc(F)c2)oc1C)C(C)C	11703124	ZLAQHWZMULMOFO-UHFFFAOYSA-N	324.371	3.785	0	50	DHAA	
CCC(CC)C(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1	14880167	OAMOGWCKBXTADI-QGZVFWFLSA-N	324.424	3.605	0	50	DHAA	
CCCC[C@H](CC)C(=O)N1CCN(Cc2cccc(F)c2)CC1	16605985	XCEFNFKBHPJMDJ-KRWDZBQOSA-N	320.452	3.686	0	50	DHAA	
Cc1ccc(-c2cc(-c3nnc(S)n3C)c3ccccc3n2)o1	17056072	LTEGXFNSCYTNPH-UHFFFAOYSA-N	322.393	3.887	0	50	DHAA	
CCN(CC)CCNc1ccc(-c2ccc(Cl)cc2)nn1	20724130	ACDLKJFAKOEQLH-UHFFFAOYSA-N	304.825	3.551	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2ccc(F)cc2)on1	33270023	NFTUBWPLIFXFGU-HNNXBMFYSA-N	302.349	3.914	0	50	DHAA	
O=C(OCc1ccccc1)N1CCC[C@H]2c3ccccc3N[C@@H]2C1	44124269	JZSIIQOESZCDJD-PKOBYXMFSA-N	322.408	3.997	0	50	DHAA	
CCOc1ccccc1CN1CCN(c2ccccc2C)CC1	55542968	WGWOKZGQEJLCQC-UHFFFAOYSA-N	310.441	3.716	0	50	DHAA	
Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1	55543397	OMSYSYUXLMXYKQ-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
O=C(CSc1ccncc1)N1CCC[C@H](c2ccccc2)C1	67743633	IRJRKRLRZUSJOJ-INIZCTEOSA-N	312.438	3.580	0	50	DHAA	
Cc1ccc(C(=O)N2CC(Oc3c(C)cccc3C)C2)cc1F	91665586	JZHFSTQFLLEVSC-UHFFFAOYSA-N	313.372	3.654	0	50	DHAA	
c1ccc(C(SCCN2CCOCC2)c2ccccc2)cc1	96026361	LAOCYEDOUFBMRE-UHFFFAOYSA-N	313.466	3.841	0	50	DHAA	
CCn1cc([C@@H]2CC(=O)N(c3ccccc3)C2=O)c2ccccc21	100758526	RJFUMUUJPFDMOX-INIZCTEOSA-N	318.376	3.708	0	50	DHAA	biogenic
Cc1cc(Cl)c2c(c1)[C@H](NCCn1cc(C)cn1)CCCO2	123867709	VCTNQOXMHAYWHJ-MRXNPFEDSA-N	319.836	3.657	0	50	DHAA	
Cc1ncc(C(=O)N(C)Cc2cc3ccccc3o2)c(C(C)C)n1	173920524	XHIBVQZYLDUSOT-UHFFFAOYSA-N	323.396	3.927	0	50	DHAA	
N=C(Nc1ccc(Br)cn1)c1ccc(Cl)cc1	238937216	UIPVCJPLOPWGQX-UHFFFAOYSA-N	310.582	3.935	0	50	DHAA	
CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1	252482324	DCWCUUNWRHRDQO-UHFFFAOYSA-N	304.437	3.550	0	50	DHAA	
Cc1nc(CC(=O)N2CC[C@H](c3ccccc3Cl)C2)cs1	252500070	SMSXSXHFFZRJHG-LBPRGKRZSA-N	320.845	3.664	0	50	DHAA	
CC(C)CCn1cc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)nn1	252527461	CPPXMNLQIJHNIA-WBVHZDCISA-N	318.465	3.509	0	50	DHAA	
O=C(NCc1ccoc1)N1CCCC[C@H]1c1ccc(F)cc1	267834223	JJNWXWOGUVRBCB-INIZCTEOSA-N	302.349	3.856	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)O)c(N3CCCCC3)n2)s1	299779435	RTPXJLLTYRMDOH-UHFFFAOYSA-N	302.399	3.807	0	50	DHAA	
O=C(Nc1c(O)cc(Br)cc1Cl)C1CC=CC1	408516767	WLZBQNDSRRCCEM-UHFFFAOYSA-N	316.582	3.713	0	50	DHAA	
CN(Cc1ccc2ccccc2c1)C(=O)[C@H](O)c1ccccc1	728122781	XSJQAUADNPAIMU-LJQANCHMSA-N	305.377	3.532	0	50	DHAA	
COCC1(CNCc2cc3ccc(Cl)cc3nc2O)CCC1	952976642	NZEIPIMZVQKRJQ-UHFFFAOYSA-N	320.820	3.500	0	50	DHAA	
Cc1nn(C)cc1NC(=O)c1cc(C(F)(F)F)ccc1Cl	1529115087	YENHHZMWUVTKFM-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
Cc1cc(C(=O)Nc2c(C)c(-c3ccccc3)nn2C)c(C)o1	1529159347	OVCQRZQMTGXKLW-UHFFFAOYSA-N	309.369	3.858	0	50	DHAA	
Cc1cc(N2CCC[C@@H](N(C)C)CC2)nc2cc3c(cc12)CCC3	1704343248	AXBSJSMLVPDOIJ-GOSISDBHSA-N	323.484	3.952	0	50	DHAA	
C[C@H](c1c(F)cc(F)cc1F)n1cc([C@H]2CCCCO2)nn1	2325772325	YWLFAUYXHREXGA-YMTOWFKASA-N	311.307	3.546	0	50	DHAA	
C[C@H](N[C@H](CO)Cc1ccc(F)cc1)c1cccc2cccnc12	2325773819	IPXWXZSZLOIVOT-KSSFIOAISA-N	324.399	3.628	0	50	DHAA	
c1ccc(CCN2CCC(NCC3CCCCC3)CC2)cc1	2498864	QYISFDORTXWWAR-UHFFFAOYSA-N	300.490	3.863	0	50	DHAA	
COc1ccccc1OCCSc1nc2ccccc2n1C	2984711	OANJPZPAGJUZEO-UHFFFAOYSA-N	314.410	3.753	0	50	DHAA	
CCc1cccc(C)c1NC(=O)COc1ccc(C)cc1OC	3510590	XMEINLNPYORZLW-UHFFFAOYSA-N	313.397	3.892	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2	3958761	DKDPAZRYBJXHSD-UHFFFAOYSA-N	313.397	3.628	0	50	DHAA	
O=c1ccc(-c2cccs2)nn1Cc1cccc(Cl)c1	5388136	TZBDYVNKKWTXEA-UHFFFAOYSA-N	302.786	3.674	0	50	DHAA	
CCc1cc(-c2nnc(S)n2Cc2ccccc2)cs1	6519550	MSFBLTQDSQNDBB-UHFFFAOYSA-N	301.440	3.906	0	50	DHAA	
Sc1nnc(Cc2cccs2)n1Cc1ccc(Cl)cc1	6926705	NCOLFZCRNOTASM-UHFFFAOYSA-N	321.858	3.921	0	50	DHAA	
Cn1ccnc1CN1CCC[C@@H](CCc2ccc(F)cc2F)C1	11663340	PMZBFNXYHOFBAW-AWEZNQCLSA-N	319.399	3.543	0	50	DHAA	
CSc1cccc(NC(=O)NCCc2ccc(F)cc2)c1	13320138	GXGGVQVNWRUSIT-UHFFFAOYSA-N	304.390	3.912	0	50	DHAA	
Cc1ccc(CN2CCC(C(=O)NCc3ccccc3)CC2)cc1	16396171	PSAWNQYKXMWCRQ-UHFFFAOYSA-N	322.452	3.523	0	50	DHAA	
Cc1ccc(C(C)(C)C)c(OCCCCN2CCN(C)CC2)c1	20117923	FQPWUVWTPIRUGS-UHFFFAOYSA-N	318.505	3.699	0	50	DHAA	
Cc1ccccc1-c1c[nH]c([C@@H]2CC(=O)N(C3CCCC3)C2)n1	20205732	PHEKUGNFHQVXJG-CQSZACIVSA-N	309.413	3.644	0	50	DHAA	
Cc1nc2cc(C(=O)N3CCc4sccc4C3)ccc2s1	20919215	LXQTYYNPZQRNEB-UHFFFAOYSA-N	314.435	3.865	0	50	DHAA	
Cc1c(CNc2cc([C@@H]3CCCNC3)ncn2)oc2ccccc12	67641859	IWCRZYFSPGFSFI-CQSZACIVSA-N	322.412	3.610	0	50	DHAA	
CN(C)[C@H](C(=O)NCCCC1CCCC1)c1ccccc1F	95388774	ZKSARGAEPBDBCC-KRWDZBQOSA-N	306.425	3.515	0	50	DHAA	
COC(=O)c1cc(OCc2ccccc2)ccc1Br	95931976	KLDGAVFZSVMKKB-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
COc1ccc(F)c(F)c1CN1CCCC[C@@H]1c1cc(C)on1	97743101	ZGCOONIZYUQSIQ-OAHLLOKOSA-N	322.355	3.997	0	50	DHAA	
CC(C)(C)OC(=O)Nc1noc2cc(Br)ccc12	168212427	JGRNGGQZMWBZTG-UHFFFAOYSA-N	313.151	3.937	0	50	DHAA	in-vitro
O=C(Nc1ccc(Cl)nc1)N1CC[C@H](Cc2ccccc2)C1	175505304	CWHRUXZIAMKSAC-CQSZACIVSA-N	315.804	3.832	0	50	DHAA	
O[C@H](CN1CC[C@@H](c2ccccc2)C1)c1ccccc1Cl	229720024	XXXVGSWKBKQDCE-CRAIPNDOSA-N	301.817	3.863	0	50	DHAA	
CC(C)c1ccccc1OC[C@H](O)CN[C@@H]1CCCC[C@H]1C	252444263	FHVURWWJQTVXLA-JFIYKMOQSA-N	305.462	3.718	0	50	DHAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C	252516143	QHPZQQZOYFAFPO-IWGURSETSA-N	319.489	3.865	0	50	DHAA	
C[C@]1(C(=O)NCc2ccc(-c3ccc(F)cc3)o2)CCCCO1	299776055	MVINBOLHINMULU-GOSISDBHSA-N	317.360	3.661	0	50	DHAA	
CC[C@@H]1CCC[C@H](NC[C@@H]2CCN(C)[C@H]2c2cccnc2)C1	328623638	CAFIXMRESVDRQY-BVBHFADKSA-N	301.478	3.633	0	50	DHAA	
C[C@H](c1ccc(-c2cc(CO)ncc2F)cc1)N1CCCC1	426382904	KGBIQVRWUHBRQW-CYBMUJFWSA-N	300.377	3.537	0	50	DHAA	
NCC[C@@H]1CN(C(=O)c2cccc(C3CC3)c2)c2ccccc21	888097766	OIMAZAFVCJECQJ-QGZVFWFLSA-N	306.409	3.657	0	50	DHAA	
c1ccc(CC[C@@H](N[C@@H]2CCN(C3CC3)C2)c2cccnc2)cc1	902793987	PXGFYFKQGKQADV-TZIWHRDSSA-N	321.468	3.582	0	50	DHAA	
CCc1nn(C)c(NC(=O)c2cc3cc(C)ccc3n2C)c1CC	1529184985	GYLCZGYYYJYKBC-UHFFFAOYSA-N	324.428	3.597	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)c2ccsc2C(F)F)C2CC2)n1	1614998813	FRLGLBGCQIBJID-LLVKDONJSA-N	323.368	3.665	0	50	DHAA	
C=CC(=O)Nc1ccc(Cl)cc1C(=O)N1[C@H](C)CCC[C@H]1C	1776000261	IUYUOYKXCSUNEE-VXGBXAGGSA-N	320.820	3.868	0	50	DHAA	
C[C@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1cnc[nH]1	1875285776	YQXOGTUOVRIYTE-ZDUSSCGKSA-N	307.401	3.783	0	50	DHAA	
Cc1cc(C(=O)OCCO[C@@H]2CCCC[C@@H]2C)n(C(C)(C)C)n1	1875357526	KPDIAIPEPSLREG-XJKSGUPXSA-N	322.449	3.699	0	50	DHAA	
Clc1cc(-c2cccnc2)ccc1OC[C@@H]1C[N@]1CC1CC1	1875382394	ZLIVIJUWGMEVPR-KKSFZXQISA-N	314.816	3.875	0	50	DHAA	
C[C@H]1CCCC[C@@H]1CC(=O)N1CC(c2ccc(C(=O)O)cc2)C1	2325812782	GKPGAMYPHGBUMN-XJKSGUPXSA-N	315.413	3.527	0	50	DHAA	
C[C@@H](NC(=O)c1cccc(-c2cc[nH]n2)c1)[C@@H]1C[C@H]2CC[C@H]1C2	2325865031	KFRLCYBDRKFFAO-FHIRATQRSA-N	309.413	3.631	0	50	DHAA	
COc1ccc(Nc2cc(C)nc(-c3ccccc3O)n2)cc1	119378	SOOYGPRHMUTZTE-UHFFFAOYSA-N	307.353	3.910	0	50	DHAA	
COc1ccc(-c2noc(COc3ccc(C)cc3C)n2)cc1	120945	HTNYHBYZPGPEDE-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1F	130214	KHKJGTLOTIYLGP-UHFFFAOYSA-N	314.360	3.560	0	50	DHAA	
COc1cccc([C@H]2C[C@H](c3ccccc3C)n3ncnc3N2)c1	222948	FLSMAAUFWJLGJS-QZTJIDSGSA-N	320.396	3.741	0	50	DHAA	
CCOc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1F	384726	DSZVTAHOYXABPN-UHFFFAOYSA-N	323.389	3.588	0	50	DHAA	
CCOc1ccc(C(=O)NC2CCCCCC2)cc1OCC	434524	JIKTVBVBVBEDCR-UHFFFAOYSA-N	305.418	3.937	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1C	471002	WHSDJCMKMFKPHC-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
Cc1c(CNC(=O)c2sc3ccccc3c2Cl)cnn1C	2756569	CNTZZEBIWKNZMQ-UHFFFAOYSA-N	319.817	3.527	0	50	DHAA	
C[C@@]1(Cc2ccccc2)OC(=O)N2CCc3ccccc3[C@@]21C	4745447	QKFVPBUPWYXICK-VQTJNVASSA-N	307.393	3.912	0	50	DHAA	
COc1ccc(-c2c(C)n[nH]c2-c2ccc(OC)cc2O)cc1	5123816	XHDYQCVCIIVRJV-UHFFFAOYSA-N	310.353	3.775	0	50	DHAA	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2	12380981	JCMOLVAWEFVAOJ-SNVBAGLBSA-N	320.389	3.567	0	50	DHAA	
CC[C@@H](O)Cn1ccc(-c2cccc(-c3ncccc3C)c2)n1	19835783	MLIXUQHORJTCKB-QGZVFWFLSA-N	307.397	3.691	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(C)c(NC(=O)C3CC3)c2)c1	30830953	VHDSCUJSCXVPCF-UHFFFAOYSA-N	308.381	3.904	0	50	DHAA	
Cc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1C	65362479	OISSCPJTDMHXJX-KRWDZBQOSA-N	317.392	3.963	0	50	DHAA	
Cc1nc(-c2ccccc2)sc1CN1Cc2ncccc2C1=O	65396455	JREMPOCDLCJQFP-UHFFFAOYSA-N	321.405	3.670	0	50	DHAA	
Cc1ncsc1CCC(=O)N(C)Cc1csc(C(C)C)n1	65420316	AOZYRHVHOJFHQF-UHFFFAOYSA-N	323.487	3.623	0	50	DHAA	
O=C(CSc1ccncc1)N1CCC[C@@H](c2ccccc2)C1	67743630	IRJRKRLRZUSJOJ-MRXNPFEDSA-N	312.438	3.580	0	50	DHAA	
CCc1nc(C)c(-c2nccn2CCCc2scnc2C)[nH]1	71753706	JOIWUBQZBWJXGV-UHFFFAOYSA-N	315.446	3.542	0	50	DHAA	
Clc1ccc(OC2CCN(Cc3cccnc3)CC2)cc1	72172927	RGJJHJNWTLWFIO-UHFFFAOYSA-N	302.805	3.778	0	50	DHAA	
COc1ccc2c(c1)OC[C@@H](Cc1cc(C(F)(F)F)ccn1)C2	95497086	RCZMWHMWOKWOLQ-LLVKDONJSA-N	323.314	3.903	0	50	DHAA	
CCc1ccc2nc(C)cc(-c3nc([C@@H]4CCOC4)no3)c2c1	96140552	PEUVIEFJEQWMTA-CYBMUJFWSA-N	309.369	3.660	0	50	DHAA	
CCCOc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1Cl	96140873	OJOMYOCQJPYFFK-LLVKDONJSA-N	308.765	3.683	0	50	DHAA	
c1ccc(-c2nc(CN3CCO[C@@H](c4ccccc4)C3)co2)cc1	97785341	LLBCYKLYHOQNDU-LJQANCHMSA-N	320.392	3.915	0	50	DHAA	
CCCCOc1ccc(/C=C/c2ncncc2C(=O)OC)cc1	170605410	ALVMTLWQVAOFLD-JXMROGBWSA-N	312.369	3.613	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C[C@@H](O)c2ccc(Cl)cc2)on1	222109615	BNGGLLHEJSDTGP-LSDHHAIUSA-N	306.793	3.507	0	50	DHAA	
C[C@H](c1ccc(Cl)c(Cl)c1)[S@](=O)C[C@H]1CCCO1	248736131	NHUQOQNJEUOFEJ-RJFHMIALSA-N	307.242	3.982	0	50	DHAA	
CN(C)C(=O)c1cc(NCc2ccc(C(C)(C)C)s2)ccn1	285328119	XHQZSINLXGWXHR-UHFFFAOYSA-N	317.458	3.755	0	50	DHAA	
Clc1ccc2cc(CNC3CC3)c(N3CCCC3)nc2c1	299798160	WAWVZLYKIJFGHB-UHFFFAOYSA-N	301.821	3.740	0	50	DHAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1ccn(C(F)F)n1	534582546	XNSDNCVBCQUOFW-GFCCVEGCSA-N	321.371	3.764	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)Nc1cccc(-c2cnc[nH]2)c1	952963760	KBLALNUUKUACEF-UHFFFAOYSA-N	323.400	3.669	0	50	DHAA	
CCOc1ccc(CN(C)Cc2cc3cc(F)ccc3[nH]2)cn1	952965714	RLRYDUCBJVTDGS-UHFFFAOYSA-N	313.376	3.733	0	50	DHAA	
CN(Cc1cnn2cccnc12)C[C@]1(c2ccccc2)CC1(C)C	952984433	LBTZLKLPPXORAN-FQEVSTJZSA-N	320.440	3.529	0	50	DHAA	
CC(C)[C@@H](NC[C@@H](O)c1ccc(F)cc1)c1ccccc1F	1252864076	VIERIQYJAVVGGU-QZTJIDSGSA-N	305.368	3.985	0	50	DHAA	
Fc1ccc(C(F)(F)CN2CCC(c3cnc[nH]3)CC2)cc1	1307549781	BAJRJBJJZMKQSV-UHFFFAOYSA-N	309.335	3.520	0	50	DHAA	
Cc1nc(-c2ccccc2OC[C@H]2C[N@]2CC2CC2)cs1	1875381087	KDSFTSQDSSTSBZ-KUHUBIRLSA-N	300.427	3.592	0	50	DHAA	
Cc1ccn(-c2ccc(CN[C@H]3CCCc4occc43)cc2)n1	2325773902	VFIADVOBQKZYBU-SFHVURJKSA-N	307.397	3.941	0	50	DHAA	
Cc1cncc(C(=O)Nc2cc(O[C@@H](C)C3CCC3)ccn2)c1	2325872192	LPUIMQLBDRUGNY-ZDUSSCGKSA-N	311.385	3.605	0	50	DHAA	
COc1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1	51540	YLSQLZJGHSIPTO-UHFFFAOYSA-N	324.405	3.974	0	50	DHAA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)n1	250760	OFKNLBYQFMMKFK-UHFFFAOYSA-N	311.385	3.627	0	50	DHAA	
O[C@H](CNCc1ccco1)Cn1c2ccccc2c2ccccc21	277120	PWDXMUGOYSJNDS-OAHLLOKOSA-N	320.392	3.538	0	50	DHAA	
Cc1cc(C)n(C(=O)COc2ccccc2-c2ccccc2)n1	359095	OXQQDKFQRABDQV-UHFFFAOYSA-N	306.365	3.886	0	50	DHAA	
COc1ccc(NC(=O)COc2ccc(C)cc2C)cc1Cl	444943	OJFRQRZMJNAQRN-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
Cc1cccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c1	467590	FFGCUHRMPQSSBX-UHFFFAOYSA-N	308.425	3.574	0	50	DHAA	
O=C(c1ccccc1)[C@@H](c1ccccc1)n1nnc2ccccc21	2762284	DVVYSUCBMDZKKF-LJQANCHMSA-N	313.360	3.904	0	50	DHAA	
CCOc1ccccc1NC(=O)Nc1cc(OC)ccc1OC	2858291	AZBSARMVWSOEPF-UHFFFAOYSA-N	316.357	3.747	0	50	DHAA	aggregator
CC(C)(C)CC(C)(C)NC[C@@H](O)COc1ccc2c(c1)CCC2	4833564	DQZLPBBLYGATJO-QGZVFWFLSA-N	319.489	3.719	0	50	DHAA	
Cc1cc(C)nc(NC(=O)c2ccc(Br)cc2)c1	5935359	QUDCZLNUIZOXNN-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
Cc1ccc(-c2noc(CN(C)C(=O)c3ccccc3C)n2)cc1	7720113	AXFPGIKPKUTVIZ-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
CCCCNC(=O)Nc1c(C)nn(Cc2ccc(C)cc2)c1C	13331396	RBMCCAJJAZCUHR-UHFFFAOYSA-N	314.433	3.778	0	50	DHAA	
O[C@@H]1/C(=C/c2cccc(OCc3ccccc3)c2)N2CCC1CC2	15017013	TZPWXBIINWJEEC-URBQWANRSA-N	321.420	3.693	0	50	DHAA	
O=C1S/C(=C/c2ccc(O)cc2)C(=O)N1Cc1ccccc1	19908361	UEACFOXOVJLGLS-XNTDXEJSSA-N	311.362	3.629	0	50	DHAA	
C[C@H](C1CCN(CC2Cc3ccccc3C2)CC1)N1CCCC1	20600065	IRDDTSWSQWQKIM-QGZVFWFLSA-N	312.501	3.598	0	50	DHAA	
CC(C)[C@H](C)N(Cc1ccco1)C(=O)c1ccc2[nH]cnc2c1	55269694	GYBPGKMWOOKEPH-ZDUSSCGKSA-N	311.385	3.843	0	50	DHAA	
Cc1ccccc1-c1noc(CN[C@H](C)Cc2cccs2)n1	65421426	CUFBPNONKZGKGK-CYBMUJFWSA-N	313.426	3.827	0	50	DHAA	
C=Cc1cccc([C@@H]2c3nc[nH]c3CCN2Cc2cccnc2)c1	71749035	QVTRQDRLBQFZDT-HXUWFJFHSA-N	316.408	3.595	0	50	DHAA	
C[C@@]1(O)CCN(c2ccc(Cl)cn2)C[C@@H]1Cc1ccccc1	72127346	QVPYDNDCZAHCGL-MAUKXSAKSA-N	316.832	3.555	0	50	DHAA	
CN(C)c1cccc(C(=O)Nc2ccccc2CN2CCCC2)c1	75631326	YSHYLMFCYRGUFM-UHFFFAOYSA-N	323.440	3.601	0	50	DHAA	
O=C1Nc2ccc(Br)cc2[C@H]1Cc1ccccc1F	101015872	ZUIDXENKQIXGAX-GFCCVEGCSA-N	320.161	3.867	0	50	DHAA	
COc1ccc(NC(=O)N[C@@H]2CCCc3sccc32)c(C)n1	126471441	GTRLOYTXTGUMAL-CYBMUJFWSA-N	317.414	3.659	0	50	DHAA	
C=Cc1ccc(C(=O)N[C@H](C)c2cc(OC)ccc2OC)cc1	170595741	NJKDNHLVHYITPQ-CYBMUJFWSA-N	311.381	3.838	0	50	DHAA	
CC(=O)Nc1ccc(C)cc1NC(=O)c1cccc2c1CCC2	170805002	DGEXCEVQPFUFSY-UHFFFAOYSA-N	308.381	3.694	0	50	DHAA	
C[C@@H](c1ncc(C(C)(C)C)o1)S(=O)(=O)c1ccccc1F	177507216	OFXPQEXMPORHAY-JTQLQIEISA-N	311.378	3.646	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CC[C@H](c2ccccc2)C1	230150392	XXNWHIRSFGRPSO-GBESFXJTSA-N	306.409	3.742	0	50	DHAA	
O=C(Nc1ccc(-c2nc[nH]n2)cc1F)c1cccc(Cl)c1	241132797	JLRBIJNCFOHVFA-UHFFFAOYSA-N	316.723	3.517	0	50	DHAA	
CCC1(C(=O)N[C@@H]2CC[C@H](c3ccc(F)cc3)C2)CCOCC1	253420411	ISVFVGWUHPSYQB-DOTOQJQBSA-N	319.420	3.785	0	50	DHAA	
O=C(N=c1cc[nH]cc1)c1sc(C2CC2)nc1-c1ccccc1	346642713	XFULNNBQKFPFMK-UHFFFAOYSA-N	321.405	3.757	0	50	DHAA	
O=C(NCCc1cccc(Cl)c1)N1CCCC2(CCC2)C1	471539017	KBYXLQCFKUCTQR-UHFFFAOYSA-N	306.837	3.858	0	50	DHAA	
CCOc1ccc(/C=C/c2nc(C3OCCO3)cs2)cc1	906199770	MHMVZQOMRATYSV-VMPITWQZSA-N	303.383	3.758	0	50	DHAA	
Cc1noc(C(C)C)c1NC(=O)Nc1noc2c1CCCC2	934341633	BORRJVYNWOVZCX-UHFFFAOYSA-N	304.350	3.617	0	50	DHAA	
COc1cc2c(cc1CNc1nc(C)ncc1Cl)CCC2	1772706432	QNSULIGJUIBCET-UHFFFAOYSA-N	303.793	3.548	0	50	DHAA	
FC1(F)C[C@@H]1CCN1CCc2[nH]nc(-c3ccccc3)c2CC1	1857712395	YCSGDLPMTIBKBK-AWEZNQCLSA-N	317.383	3.523	0	50	DHAA	
Cc1cccc([C@@H](CN)C(=O)N2CCC[C@@H]2C2CCCCC2)c1	1875316580	AIPQCNSTPQVTLS-RTBURBONSA-N	314.473	3.609	0	50	DHAA	
O=C(Cc1cnns1)Nc1ccccc1Oc1ccccc1	1875336190	VAXFZJZANNFOLN-UHFFFAOYSA-N	311.366	3.512	0	50	DHAA	
Cc1ccn(-c2ccc(CN[C@@H](C)c3ccccc3C)cn2)n1	2325774012	RSASYAKYCXPZFI-INIZCTEOSA-N	306.413	3.735	0	50	DHAA	
CC(C)(C)NCCc1cn(C[C@H]2CCCCC23CCC3)nn1	2325777325	WFJZOOKDCHHAID-OAHLLOKOSA-N	304.482	3.569	0	50	DHAA	
CC(C)CN(CC(C)C)C(=O)c1cc2ccccc2oc1=O	48266	QNWBVDDYIPROIM-UHFFFAOYSA-N	301.386	3.547	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)c1cccc(Br)c1	318757	SNYPQKOSBYQVRR-UHFFFAOYSA-N	322.177	3.561	0	50	DHAA	biogenic
CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21	347533	PUMYFTJOWAJIKF-UHFFFAOYSA-N	319.191	3.807	0	50	DHAA	biogenic,in-vivo
CCn1c(SCc2ccc(C)cc2)nnc1-c1cccnc1	523678	HXNVXTNSOQDIAV-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
CCc1ccccc1OCCOc1ccc(C=O)cc1OC	2984318	DNXGCQMUHILFHT-UHFFFAOYSA-N	300.354	3.528	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)Nc1ccc(C(=O)O)cc1	4776629	FVRMMCXBUXORMU-UHFFFAOYSA-N	304.733	3.991	0	50	DHAA	
CC(C)COC(=O)Nc1ccccc1C(=O)N1CCCCC1	12382318	HGRCEQMEGPEQBD-UHFFFAOYSA-N	304.390	3.517	0	50	DHAA	
CNc1nc(NCc2ccc3[nH]c(C)c(C)c3c2)nc2c1CCC2	71763600	GISSDWOWALNUBQ-UHFFFAOYSA-N	321.428	3.717	0	50	DHAA	
CC(C)c1cc(N2CCO[C@@H](c3ccc(Cl)cc3)C2)ncn1	71765381	OITHWVIVKRXARE-MRXNPFEDSA-N	317.820	3.831	0	50	DHAA	
CCCCn1ccnc1[C@@H]1CCCN(c2ccncc2F)C1	95380269	QRZDBGGYDGFOIW-CQSZACIVSA-N	302.397	3.601	0	50	DHAA	
CN1CCC(OC(=O)[C@@H](c2cccs2)[C@H]2C=CCCC2)CC1	96028035	TUYPAMBSJBATIZ-WMLDXEAASA-N	319.470	3.825	0	50	DHAA	
CCc1cc(CC)c(NC(=O)N2CC[C@H](OC)C2)c(CC)c1	97515102	PZKNEKHBWPEPPZ-INIZCTEOSA-N	304.434	3.626	0	50	DHAA	
C[C@@H](NCc1cccc(N(C)C)c1)c1ccc(-n2ccnc2)cc1	119907612	KPSBUINJTBEGJT-MRXNPFEDSA-N	320.440	3.789	0	50	DHAA	
O=C1CCCN1Cc1ccc(CN[C@H]2CCc3ccccc32)cc1	128478735	SFGLLAVNPUXNJN-FQEVSTJZSA-N	320.436	3.586	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N[C@H]1CCc2c(Cl)cccc21	131529308	LUQBFGTUGWPVPX-PSLIRLAXSA-N	317.820	3.587	0	50	DHAA	
C[Si](C)(c1ccc(-c2ccccc2)cc1)c1ccccc1CO	169745251	BAQIQWQRZODINS-UHFFFAOYSA-N	318.492	3.669	0	50	DHAA	in-vitro
C/C=C/C[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169816479	IHDZWISBXPVSPG-NSCUHMNNSA-N	314.504	3.733	0	50	DHAA	
CN(C(=O)c1ccc2nccn2c1)c1cc(Cl)cc(Cl)c1	172006103	INTNSUBLYBRPIC-UHFFFAOYSA-N	320.179	3.918	0	50	DHAA	
Cc1ccc(CNc2ccnc(C(C)C)n2)c(N2CCCC2)n1	302049132	MRLVCESNIKXXQF-UHFFFAOYSA-N	311.433	3.516	0	50	DHAA	
CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ncoc1C1CC1	339003582	OJHDUENVLOPZPS-UHFFFAOYSA-N	324.302	3.843	0	50	DHAA	
O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1C[C@H]2C=C[C@H]1C2	345260925	YGNZLVPTXQBNLU-SLFFLAALSA-N	324.468	3.501	0	50	DHAA	
Cc1cccc(-c2nnc([C@@H](C)N(C)CCc3ccncc3)o2)c1	360021487	WFQUHKVFYGDVPA-OAHLLOKOSA-N	322.412	3.676	0	50	DHAA	
O=C(C[C@H]1CN2CC[C@H]1[C@H](c1ccccc1)C2)c1ccccc1	828177817	JIZBWDWEBVCROJ-ZCNNSNEGSA-N	305.421	3.995	0	50	DHAA	
COc1nscc1-c1noc([C@H](O)C2CCCCCCC2)n1	904131982	PRGGTKIADFOHLW-GFCCVEGCSA-N	323.418	3.596	0	50	DHAA	
CC(C)(C)Cc1ncc(C(=O)Nc2cc3n(n2)CCCC3)s1	935961124	UFRFFDWQHAVRIU-UHFFFAOYSA-N	318.446	3.517	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)N2CCC3(CCCO3)CC2)cc1	952973209	YOIFNGQHWNXZKX-OAHLLOKOSA-N	319.470	3.647	0	50	DHAA	
C[C@H](NCc1ccc2[nH]ccc2c1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	952973337	SPYNOUVVOXONAG-UOGHWGRGSA-N	324.468	3.977	0	50	DHAA	
Cc1cnc(NCCc2cccc(C(F)(F)F)c2)nc1N(C)C	1529198625	GUXBQLKJVWKPQO-UHFFFAOYSA-N	324.350	3.524	0	50	DHAA	
CC(C)(C)OC(=O)N1CCCc2c(C(F)(F)F)ccnc21	1775955566	GIPQCBXAGCRFBT-UHFFFAOYSA-N	302.296	3.788	0	50	DHAA	
Cc1ncc(C(=O)Nc2cc(-c3ccccc3)c(C)c(C)n2)[nH]1	1857716686	OYUPUAJPXSFQNG-UHFFFAOYSA-N	306.369	3.649	0	50	DHAA	
O=C(c1cc2c(F)ccc(F)c2[nH]1)N1CC=C(c2ccccc2)C1	1875258248	RCZRMRASIZTNSB-UHFFFAOYSA-N	324.330	3.986	0	50	DHAA	
c1nnc(-c2ccc(Oc3nc(C4CCC4)ns3)cc2)o1	1875266122	GQNKCRFKHHWMHO-UHFFFAOYSA-N	300.343	3.648	0	50	DHAA	
COC(=O)Nc1ccc(Nc2ncnc3c(OC)cccc23)cc1	1875311430	YRMDTODZOSDFHN-UHFFFAOYSA-N	324.340	3.560	0	50	DHAA	
CCc1ccccc1CCNC(=O)N1CCCC2(CCC2)C1	1875342205	CZRDUEMZULTRAW-UHFFFAOYSA-N	300.446	3.767	0	50	DHAA	
CCS[C@@H]1CC[C@H](NC(=O)Nc2ccc3c(c2)CCC3)C1	2325738068	XNVFASDNLHBPRL-JKSUJKDBSA-N	304.459	3.971	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	233242	RPUFBGAIJXSOAN-ZJUUUORDSA-N	316.184	3.823	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1ccc(N(C)C)cc1	433949	VYAQMWYGHBYQIN-UHFFFAOYSA-N	304.777	3.667	0	50	DHAA	
Cc1ccccc1OC[C@H](O)Cn1c(C(C)C)nc2ccccc21	446253	RYKNKZLLFLEPFT-MRXNPFEDSA-N	324.424	3.908	0	50	DHAA	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1COc2ccccc2O1	450040	YGMFMKQLGDEXAT-CQSZACIVSA-N	324.163	3.772	0	50	DHAA	
Cc1cc(C(=O)NCc2ccccc2Br)cs1	1053712	GZBRCWPIHNJEKX-UHFFFAOYSA-N	310.216	3.749	0	50	DHAA	
CC[C@H](C)c1ccccc1OCCN1C(=O)c2ccccc2C1=O	1074938	KQGHYUFKRVPCQK-AWEZNQCLSA-N	323.392	3.875	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1	2429667	XOQKYOTUPVIEQG-SFHVURJKSA-N	323.392	3.749	0	50	DHAA	
CC(=O)Oc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12	2539027	ZPAOVGZYDSXCPK-UHFFFAOYSA-N	302.418	3.755	0	50	DHAA	in-vitro
CC(=O)N(CCN(C(C)=O)c1ccccc1C)c1ccccc1C	2924472	MJLKWZHAFLGHFA-UHFFFAOYSA-N	324.424	3.709	0	50	DHAA	
Nc1ccc(C(=O)c2ccc(Oc3ccccc3)c(N)c2)cc1	3149587	PHPTWVBSQRENOR-UHFFFAOYSA-N	304.349	3.874	0	50	DHAA	
O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2cccnc2)C1	11820887	HPFRLKJJQHOFSX-MRXNPFEDSA-N	314.816	3.830	0	50	DHAA	
C[C@H]1CN(C)[C@H](C)C[C@@]1(OC(=O)c1ccco1)c1ccccc1	15023481	HGXBXQXWBLWWHO-KHYOSLBOSA-N	313.397	3.692	0	50	DHAA	
C[C@H]1CN(C(=S)Nc2cccc(Cl)c2Cl)C[C@@H](C)O1	15919314	LCEPJUAKQLLHMW-DTORHVGOSA-N	319.257	3.799	0	50	DHAA	
COc1cccc(CCNCc2ccccc2Br)c1	19720733	CZICTWKATBXFHD-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
CCOc1c(CNCCc2ccccc2F)cccc1OC	19871763	OIJQKIRMNNLXKQ-UHFFFAOYSA-N	303.377	3.565	0	50	DHAA	
COc1ccc(OC)c2c(C)cc(NCc3ccncc3)nc12	23634569	RSKUYELJLRRDLT-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
CCc1onc(C)c1[C@@H]1CCCN1C(=O)NCc1ccccc1	33270641	ZVPNHUGLQXVPGF-HNNXBMFYSA-N	313.401	3.592	0	50	DHAA	
COc1ccc(-n2ccnc2-c2cccc([C@H](C)N(C)C)c2)cn1	72167007	SQUKRZAWLLLZLU-AWEZNQCLSA-N	322.412	3.566	0	50	DHAA	
Cc1ccnc(Oc2cccc(C(=O)NC3CCCCC3)c2)n1	72441931	DCKZHSZJDCCUEG-UHFFFAOYSA-N	311.385	3.640	0	50	DHAA	
CCc1cc(C(=O)N2CC(Oc3ccccc3C)C2)cs1	91846318	LRDZRHALEWFWKC-UHFFFAOYSA-N	301.411	3.522	0	50	DHAA	
CCCN1C[C@H]2CC[C@@H]1CN(Cc1cccc(SC)c1)C2	95354724	CKGJNYXRWFJJQM-DLBZAZTESA-N	304.503	3.715	0	50	DHAA	
COCCC1(C(=O)N[C@H]2CCCc3ccccc32)CCCC1	156019488	VSIFXQHYRNNPTP-KRWDZBQOSA-N	301.430	3.777	0	50	DHAA	
Cc1ccoc1CNc1cc(N2CCCC2=O)ccc1Cl	170607170	OTXPFHGCTUQQHN-UHFFFAOYSA-N	304.777	3.980	0	50	DHAA	
O=C(C[C@H]1CCCN1C(=O)c1ccoc1Cl)c1cccs1	192432845	DRHKREIXQZYFBB-SNVBAGLBSA-N	323.801	3.872	0	50	DHAA	
c1cc(-c2ccc(CN3CCCC[C@H]3c3nccs3)o2)[nH]n1	215165650	MKWOCSCSHFJKRR-AWEZNQCLSA-N	314.414	3.853	0	50	DHAA	
Cc1cc(CN(C)Cc2ccc([C@@H]3CCCO3)s2)ccn1	215696251	BUPGBAIZSKRJGS-INIZCTEOSA-N	302.443	3.935	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N[C@@H]1CCCc2ccccc21	241784792	RWURSFWHUZTBJL-MRXNPFEDSA-N	312.413	3.989	0	50	DHAA	
C[C@]12CC[C@H]3[C@H]4CCC5(C[C@@H]4CC[C@@H]3[C@@H]1CC[C@H]2O)OCCO5	257356840	KPFOWHHDRKFWNP-WRYXYBQESA-N	320.473	3.743	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)[C@H]2CCCc3ccccc32)c1	263360536	YEOICABOLUOHNE-UGSOOPFHSA-N	323.392	3.933	0	50	DHAA	
C[C@H](c1ccc(C(F)(F)F)cc1)N(C)C(=O)COCC1CC1	298513185	MTTVODAFOBOHQJ-LLVKDONJSA-N	315.335	3.651	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)c2ccccc2C(F)(F)F)nc(C)n1	347574391	VKUOXVBJVAYXIO-JTQLQIEISA-N	323.318	3.603	0	50	DHAA	
Cc1ccc2c(c1)OCCC[C@@H]2NCc1cnc2n1CCCC2	375270726	WTRGNMQPPAGTMV-KRWDZBQOSA-N	311.429	3.531	0	50	DHAA	
C[C@H]1C[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2O)C[C@@H](C)O1	408219933	RNIVMTJQSOYSMA-AYMMMOKOSA-N	318.200	3.841	0	50	DHAA	
O=C(N[C@@H]1CC12CCCC2)c1c[nH]nc1-c1ccc(Cl)s1	430212791	PXKQHGUUBUWNCV-LLVKDONJSA-N	321.833	3.854	0	50	DHAA	
Cc1nccn1CC[C@H](C)NC1(Cc2ccc(Cl)cc2)CC1	534658904	UFTBJYFXYJLTQU-AWEZNQCLSA-N	317.864	3.988	0	50	DHAA	
CC(C)c1ocnc1C(=O)N(C)Cc1cnc2ccccc2c1	584896133	MOEKACWVERZVIJ-UHFFFAOYSA-N	309.369	3.618	0	50	DHAA	
CN(CC1(C)COC1)C(=O)c1ccc(-c2ccccc2F)cc1	584902324	NNJVTYRVDAIXME-UHFFFAOYSA-N	313.372	3.601	0	50	DHAA	
C[C@@H](NCc1cc(F)ccc1OC(F)F)c1cccc(O)c1	658327433	OMYIXCHRMWIVDS-SNVBAGLBSA-N	311.303	3.984	0	50	DHAA	
CC(C)[C@H](NC[C@@H](O)c1ccccc1F)c1ccc(F)cc1	914572883	ONIYDMSDPCZRSP-MSOLQXFVSA-N	305.368	3.985	0	50	DHAA	
CC(C)[C@@H](NC[C@@H](O)c1ccccc1F)c1ccc(F)cc1	914572884	ONIYDMSDPCZRSP-QZTJIDSGSA-N	305.368	3.985	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)NC[C@H](C)N3CCCC3)cc2)cc1	952966137	CDFRDPDKVFHQHY-KRWDZBQOSA-N	322.452	3.876	0	50	DHAA	
CN(C)C1(CNCc2c(Cl)cncc2Cl)CCCCC1	952982975	RZWHUQXEZILZBS-UHFFFAOYSA-N	316.276	3.743	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N[C@H](CCC)C2CCC2)cc1	1468900622	JAQUACKOLREDRE-MRXNPFEDSA-N	300.402	3.510	0	50	DHAA	
CC(C)Cn1cncc1CN=c1cc[nH]c2ccc(Cl)cc12	1529125635	UIIXLVDOYAUHHV-UHFFFAOYSA-N	314.820	3.775	0	50	DHAA	
CC(C)(C)n1nc(C2CC2)cc1NC(=O)c1cnc2c(c1)CCC2	1875297267	IPHKHMGCKTXERJ-UHFFFAOYSA-N	324.428	3.652	0	50	DHAA	
Cc1ccn(-c2ccc(CN[C@H](C)c3ccccc3C)cn2)n1	2325774013	RSASYAKYCXPZFI-MRXNPFEDSA-N	306.413	3.735	0	50	DHAA	
COC(=O)c1[nH]c2ccccc2c1-c1cc(C(F)(F)F)no1	2325821393	LKNFWLRCRLGIID-UHFFFAOYSA-N	310.231	3.628	0	50	DHAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	129780	OJRBXIASDCEFTM-VXGBXAGGSA-N	315.291	3.535	0	50	DHAA	
Cc1nn(C)c2nc3ccccc3c(Nc3ccc(O)cc3)c12	407504	GRDKVJAEHKIRNJ-UHFFFAOYSA-N	304.353	3.879	0	50	DHAA	
O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1cccs1	610444	CLAKDQAHAINKMS-UHFFFAOYSA-N	307.318	3.568	0	50	DHAA	
Cc1cccc(Cn2nc(C)cc2NC(=O)c2cccc(F)c2)c1	1431359	LEWBNIYXMYFPJY-UHFFFAOYSA-N	323.371	3.940	0	50	DHAA	
CC(C)(C)CC(C)(C)NC[C@H](O)COc1ccc2c(c1)CCC2	4833563	DQZLPBBLYGATJO-KRWDZBQOSA-N	319.489	3.719	0	50	DHAA	
Cc1cccc(C(=O)N[C@H](C)c2nc(-c3cccc(C)c3)no2)c1	6702279	UEYGGBXZWUALOT-CQSZACIVSA-N	321.380	3.844	0	50	DHAA	
COc1ccc(OC)c(NC(=O)N2CCC[C@H]2c2ccco2)c1	15837845	PTDKQBGXOZQJLA-AWEZNQCLSA-N	316.357	3.666	0	50	DHAA	
Cc1c(Cl)ccc(OCCCN2C[C@H](C)O[C@H](C)C2)c1C	16247109	YHGJQJCCMSIEOH-BETUJISGSA-N	311.853	3.835	0	50	DHAA	
c1ccc(-c2ccccc2OCCCCN2CCOCC2)cc1	20118456	DFWFQEUYFYOQPZ-UHFFFAOYSA-N	311.425	3.845	0	50	DHAA	
CCCC[C@H](c1cccnc1)N(C)C(=O)Nc1nc(C)ns1	55198797	NPROJTYVILWHMM-CYBMUJFWSA-N	319.434	3.637	0	50	DHAA	
CC[C@@H](CO)N(C/C=C/c1ccccc1OC)Cc1ccco1	55211984	AWGPQZNHGOXHSY-NADMHLTPSA-N	315.413	3.575	0	50	DHAA	
CCn1nc(C)c([C@H](C)NC(=O)c2cc3ccccc3n2C)c1C	67654269	WPCAKYPWFREWOG-LBPRGKRZSA-N	324.428	3.503	0	50	DHAA	
Clc1ccccc1-c1ccnc2nc(-c3ccncc3)nn12	71375779	BYGPEHIZILVQBC-UHFFFAOYSA-N	307.744	3.507	0	50	DHAA	
C[C@@H](c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1)N1CCCC1	96153008	QQZGGENJRJBFRD-JTQLQIEISA-N	310.323	3.647	0	50	DHAA	
Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1cccc(Cl)c1	101645717	CPIQNYROHMLJBV-UHFFFAOYSA-N	308.168	3.613	0	50	DHAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccc(-c2cnco2)cc1	133113819	DJKXERGWGASLGF-ZDUSSCGKSA-N	308.337	3.748	0	50	DHAA	
S=C(Nc1ccccc1)Nc1cccc(Br)n1	170619992	FUYHHQGZMPRPMB-UHFFFAOYSA-N	308.204	3.653	0	50	DHAA	
O=C(Nc1c[nH]nc1-c1ccccc1)c1ccc2[nH]ccc2c1	178999177	QUMSZHWLZVIHIM-UHFFFAOYSA-N	302.337	3.810	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N1C[C@H]2CCCC[C@@H]2C1	183705231	KASZRACUZLIGHD-HZPDHXFCSA-N	324.428	3.835	0	50	DHAA	
CC(C)(C)C(=O)OC[C@@H](CN)Cc1ccc(C(C)(C)C)cc1	206716872	VIZSUZCILGKGGJ-OAHLLOKOSA-N	305.462	3.691	0	50	DHAA	
COCCN(C)Cc1cc(C)cc(CN2CCC[C@@H](C)C2)c1C	222513109	LWVYXJVQSLHVOO-MRXNPFEDSA-N	318.505	3.614	0	50	DHAA	
Cc1ccc([C@H]2CC(C3CCCCC3)=NN2S(C)(=O)=O)cc1	225781129	GMMMKXIYWCWSND-QGZVFWFLSA-N	320.458	3.638	0	50	DHAA	
O=C1CCC(CN2CCC(Cc3cccc(F)c3)CC2)CC1	239667472	BQHGKICYAVTCIR-UHFFFAOYSA-N	303.421	3.840	0	50	DHAA	
C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	241588031	OZAGZCKYFZWKRO-XJKSGUPXSA-N	310.397	3.645	0	50	DHAA	
CC(C)N(CC(=O)O)Cc1cc(C(F)(F)F)ccc1Cl	263511303	NMFUDGFVNQDWSR-UHFFFAOYSA-N	309.715	3.654	0	50	DHAA	
c1cc(CN2CC[C@H](n3cnc4c3CCCC4)C2)c2[nH]ccc2c1	299739355	NOTFSSMEXJXWRZ-KRWDZBQOSA-N	320.440	3.690	0	50	DHAA	
CCc1nc(C)sc1C(=O)N1CCCC[C@H]1c1cc(C)on1	299790596	BNDSSSMIRLLXTB-AWEZNQCLSA-N	319.430	3.678	0	50	DHAA	
CN(Cc1cc2ccccc2o1)C(=O)c1c[nH]c2ncccc12	349917845	BPBIVPFRTLHCPU-UHFFFAOYSA-N	305.337	3.581	0	50	DHAA	
CCC(CC)C(=O)N1CCCC[C@H]1c1nnc(C2CCC2)o1	378149459	QSYMBFFYSAGFLZ-AWEZNQCLSA-N	305.422	3.827	0	50	DHAA	
CCOc1ccc(-c2ccc(C(=O)NCCCOC)cc2)cc1	426380190	YTEVKMNLOHKHCZ-UHFFFAOYSA-N	313.397	3.519	0	50	DHAA	
C[C@H](NC(=O)N1CC(C2CCC2)C1)C(C)(C)c1ccccc1	491980200	QVOIWCOWSFWIPX-AWEZNQCLSA-N	300.446	3.794	0	50	DHAA	
CN(Cc1cc(Cl)ccn1)C(=O)c1ccc2ncsc2c1	1857531277	CEKCODGIBIQBCN-UHFFFAOYSA-N	317.801	3.617	0	50	DHAA	
C[C@H](NC(=O)C[C@@H](C)c1ccc(F)cc1)[C@H](N)c1ccccc1	1875307191	WRVBDPPPACQASC-TYILLQQXSA-N	314.404	3.524	0	50	DHAA	
C=CC(=O)N(Cc1cc(C)c2ncccc2c1)[C@H](C)[C@H]1CCCO1	1875382850	UHSYIZUAOPCHOW-CRAIPNDOSA-N	324.424	3.625	0	50	DHAA	
C=CC(=O)N[C@@H](C)c1ccc(-n2cnc3ccccc32)c(F)c1	1875384692	UPWPQMQPOZXTLX-LBPRGKRZSA-N	309.344	3.528	0	50	DHAA	
Cc1nc(-c2cnn(-c3ccccn3)c2)[nH]c1-c1ccccc1	1875390147	YJDIKUUQSRFXDT-UHFFFAOYSA-N	301.353	3.633	0	50	DHAA	
Cc1[nH]c(-c2ccccc2)cc1C(=O)N[C@H](c1ncc[nH]1)C(C)C	2325773869	PSTBCWFSIJSRKJ-KRWDZBQOSA-N	322.412	3.840	0	50	DHAA	
CO[C@H]1CC[C@H](NC(=O)C(c2ccccc2)c2ccccc2)CC1	2356160315	MGXPMDLASQRBEV-WGSAOQKQSA-N	323.436	3.892	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2NC(=O)c1ccc2ccccn12	2356165203	YCXNVIFDCCYPTH-CYBMUJFWSA-N	311.410	3.512	0	50	DHAA	
Cc1cccc(NC(=O)Cc2ccc(Br)cc2)c1	372589	ORSSJMWTUUKBIN-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
COc1ccc(CNC(=O)c2cc(Cl)ccc2Cl)cc1	434716	AIRNWHMFXOUKCB-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
CCn1cc(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)n1	1432211	HEGSQXWOUWKVIC-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
Cc1ccc(-n2c(S)nnc2COc2ccccc2)c(C)c1	2544684	ZOGLRELNAWAHIZ-UHFFFAOYSA-N	311.410	3.752	0	50	DHAA	
NCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21	2570619	QOTXSWQISHLYHE-UHFFFAOYSA-N	324.424	3.654	0	50	DHAA	biogenic
CCCCNc1ncc2c(n1)C[C@H](c1cccs1)CC2=O	3766222	OGBCKWKJLPPYBK-NSHDSACASA-N	301.415	3.663	0	50	DHAA	
COC(=O)c1ccc(C)c(NC(=O)c2ccc(F)cc2Cl)c1	6235888	WGUMJFHQOOUCFI-UHFFFAOYSA-N	321.735	3.826	0	50	DHAA	
CCc1ccccc1NC(=O)N1CCN(c2ccccc2)CC1	6699023	FIGFKYADMDETCM-UHFFFAOYSA-N	309.413	3.603	0	50	DHAA	
Cc1cc(Br)ccc1NC(=O)c1c(C)noc1C	7304536	FBFCGHQUOBZZPI-UHFFFAOYSA-N	309.163	3.615	0	50	DHAA	
Cn1ccnc1CN1CCC[C@H](CCc2ccc(F)c(F)c2)C1	11819847	VBQWBHDNHUIFGF-OAHLLOKOSA-N	319.399	3.543	0	50	DHAA	
Cc1ccc(OC[C@@H](O)CNC(C)(C)CC(C)(C)C)cc1C	22147088	QRJRNPCRRILKBV-INIZCTEOSA-N	307.478	3.848	0	50	DHAA	
CC(=O)Oc1c(C)cc(CN(C)[C@@H](C)c2nccs2)cc1C	55371288	HVWOBEMLXNWSBK-ZDUSSCGKSA-N	318.442	3.878	0	50	DHAA	
Cc1ccc(-c2ccnc(N[C@H](C)Cc3cccnc3)n2)c(C)n1	71712287	VRMTXDYWOIKYQI-CQSZACIVSA-N	319.412	3.594	0	50	DHAA	
Cc1nc(N(C)Cc2cc(C3CC3)on2)c2ccsc2n1	95378946	LMPDJIALCAGAQP-UHFFFAOYSA-N	300.387	3.502	0	50	DHAA	
O=C1CCc2ccccc2N1Cc1cncn1C1CCCCC1	95523838	RVBFREHXBDYWRN-UHFFFAOYSA-N	309.413	3.868	0	50	DHAA	
COc1ccccc1C(=O)N[C@@H]1CCCc2c1[nH]c1ccccc21	169773695	AXNJCBZDSHVOBT-QGZVFWFLSA-N	320.392	3.984	0	50	DHAA	
Clc1cccc(I)c1Br	169795546	XXAOLMBTFVVWAF-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	
O=C(CC1CCCC1)N1CCO[C@@H](c2cccc(Cl)c2)C1	186243647	XWJIBKFNRUXIQC-MRXNPFEDSA-N	307.821	3.820	0	50	DHAA	
COc1ccccc1NC(=O)N1CCC(c2ccncc2)CC1	190455248	YNGGTUOJRXLAPV-UHFFFAOYSA-N	311.385	3.502	0	50	DHAA	
CC(C)(C)OC(=O)N1CC(c2ccc(Br)cc2)C1	219051779	JBAYRFVIYCKUHT-UHFFFAOYSA-N	312.207	3.783	0	50	DHAA	
O=C(Nc1scnc1-c1ccccc1)[C@@H]1C[C@@H]1c1cccnc1	240668048	HMBLEDKMVCQICA-HUUCEWRRSA-N	321.405	3.947	0	50	DHAA	
Cc1nc(N[C@H](C)c2nnc(C)s2)c2c(C)csc2n1	274645855	BYAJAWOVXNDDGM-SSDOTTSWSA-N	305.432	3.641	0	50	DHAA	
Cc1ccc(-c2ccc(NC(=O)N3CCC[C@@H](N)C3)cc2)cc1	299762854	CGGPSHLJGAULEL-QGZVFWFLSA-N	309.413	3.617	0	50	DHAA	
O=[N+]1C(c2cccc(C(F)(F)F)c2)=CN(O)[C@H]2CCCC[C@H]21	334157314	IQSMOYZICQIYJL-QWHCGFSZSA-N	313.299	3.799	0	50	DHAA	
CC(C)Cc1nc2ccc(NC(=O)[C@H](C)n3cccc3)cc2[nH]1	409413097	CCNLUVYQRKNQBN-ZDUSSCGKSA-N	310.401	3.763	0	50	DHAA	
COc1cccc(CNC(=O)c2ccc3nc(C)sc3c2)c1	431199531	SSMGLYIYGLLPKB-UHFFFAOYSA-N	312.394	3.543	0	50	DHAA	
C[C@H](Sc1cnn[nH]1)c1ncc(-c2ccc(Cl)cc2)o1	443521289	IJHQFERDEOQHCB-QMMMGPOBSA-N	306.778	3.966	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12	476784798	HLCOLJGMRBZZHP-UHFFFAOYSA-N	303.724	3.537	0	50	DHAA	
CCCCOc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C)cc1	584904396	COKPFBSWXKLWQT-VQIMIIECSA-N	302.462	3.534	0	50	DHAA	
CCCc1c(NCc2nncs2)cnn1-c1ccccc1C	902045799	VJWGFLNFUKPLCQ-UHFFFAOYSA-N	313.430	3.597	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@H](C)[C@@H]1C	1875272250	UEYUKVCLEOZKTG-IJLUTSLNSA-N	302.349	3.597	0	50	DHAA	
Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)ccc1Cl	105050	VDCMWDOBSXTIDG-UHFFFAOYSA-N	320.801	3.544	0	50	DHAA	
Cc1cc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)ccc1Cl	172409	XYQINPUVMQRLOD-VXGBXAGGSA-N	301.839	3.600	0	50	DHAA	
CCOC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1	207427	HNCYWRJFZQAHNE-UHFFFAOYSA-N	316.228	3.769	0	50	DHAA	
Clc1ccc(-c2csc(N3CCOCC3)n2)c(Cl)c1	310620	IXDNGVLGGCIRDA-UHFFFAOYSA-N	315.225	3.954	0	50	DHAA	
Cc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1	361281	IIYUBIASZZHGKU-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
CCOc1ccccc1NS(=O)(=O)c1ccc(SC)cc1	462302	GBQPOLYRNCZNHN-UHFFFAOYSA-N	323.439	3.608	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)s1	470316	LTGDANNASYXQTL-SECBINFHSA-N	313.831	3.541	0	50	DHAA	
CC(=O)c1c(OC(=O)c2ccc(C)cc2)c2ccccc2n1C	472521	UJZAISBWBNWFFA-UHFFFAOYSA-N	307.349	3.909	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1	556309	IYGYGFXIJSVXJC-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
O=S1(=O)c2cccc3cccc(c23)N1CCc1ccccc1	613151	VIGZROVSDQMHHL-UHFFFAOYSA-N	309.390	3.591	0	50	DHAA	
Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br	2558385	TZIYKTURCXASTH-UHFFFAOYSA-N	321.005	3.583	0	50	DHAA	
C[C@@H]1CCC[C@H](N2CCN(C(=O)c3cccc(Cl)c3)CC2)C1	4133690	RVWFFGFGNAMNDI-PBHICJAKSA-N	320.864	3.677	0	50	DHAA	
COc1cccc(/C=C/C(=O)NCc2ccccc2)c1Cl	4542758	VIFZMXXMNUWIGC-ZHACJKMWSA-N	301.773	3.678	0	50	DHAA	
Cc1nn(C)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2	4694574	DVXXXBRRDNPZMK-UHFFFAOYSA-N	301.434	3.582	0	50	DHAA	
Cc1ccc(CNC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)cc1	6811333	VXTIKDBWCSIGPI-UHFFFAOYSA-N	321.376	3.648	0	50	DHAA	
Cc1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1	10434749	DFTSUNGHTPJWBB-UHFFFAOYSA-N	324.468	3.663	0	50	DHAA	
CCCc1ccc2oc(C(=O)N3CCc4[nH]ncc4C3)c(C)c2c1	11819775	CIVCJHDEEIWIEH-UHFFFAOYSA-N	323.396	3.615	0	50	DHAA	
CCn1ccnc1CN1CCC[C@@H](CCc2ccccc2F)C1	12303110	UHXWQVSISAVKEC-INIZCTEOSA-N	315.436	3.887	0	50	DHAA	
CCN(CC)CCN(CC)Cc1ccccc1Br	19636040	ANSXVBZJJMRUEA-UHFFFAOYSA-N	313.283	3.613	0	50	DHAA	
O=C(Cc1ccccc1)NCCSCc1ccccc1Cl	20240086	QVJILCHTMXNFQI-UHFFFAOYSA-N	319.857	3.932	0	50	DHAA	
Cc1ccc(N(C[C@H](O)CN2CCCCC2)c2ccccc2)cc1	22216156	GXZBMQKUWBEVGB-OAQYLSRUSA-N	324.468	3.980	0	50	DHAA	
CCCCOc1ccc2c(c1)NC(=O)C[C@H]2c1ccncc1F	65372914	TVZGLLBLMZWUON-HNNXBMFYSA-N	314.360	3.874	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1ccc([C@@H]2CCCCO2)o1	67856128	UYKXWAAFPUTVGO-INIZCTEOSA-N	304.390	3.758	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)c3ccc(F)cc3)cc2)nn1	72119399	ONOOUQCWQQSIIE-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
Cn1ccc2c(-c3ccc(CN4CCCCC4)cn3)ccnc21	72164026	ZPUCWKIAJAYKQQ-UHFFFAOYSA-N	306.413	3.621	0	50	DHAA	
C[C@H](c1ccc(-c2n[nH]c(C(F)(F)F)n2)cc1)N1CCCC1	96153009	QQZGGENJRJBFRD-SNVBAGLBSA-N	310.323	3.647	0	50	DHAA	
Cc1occc1[S@](=O)Cc1nnc(-c2ccccc2Cl)o1	189645765	BIHUPRCTOBGEBL-OAQYLSRUSA-N	322.773	3.599	0	50	DHAA	
COc1cc(SC)ccc1NC(=O)Cc1ccc(F)cc1	192715558	UOLQZPHLTMUUOE-UHFFFAOYSA-N	305.374	3.737	0	50	DHAA	
O=C(Nc1nnc(/C=C/c2ccco2)s1)[C@@H]1[C@H]2CCCC[C@H]21	245907724	VCSUILHFFPRRIT-CUUHCLEZSA-N	315.398	3.676	0	50	DHAA	
CC(C)(C)OC(=O)NCCCc1nc(-c2ccncc2)cs1	264594203	AWMZRBHNAMHJQJ-UHFFFAOYSA-N	319.430	3.662	0	50	DHAA	
CCCCOc1ccc(NC(=O)N2CCCO[C@H](C)C2)cc1	299771988	YYCUPYFTMMGAKH-CQSZACIVSA-N	306.406	3.508	0	50	DHAA	
CCOC1CC2(CCN(Cc3cnc(C(F)(F)F)s3)C2)C1	377708809	ZBUXNPJOOHCWSY-UHFFFAOYSA-N	320.380	3.553	0	50	DHAA	
Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1C[C@@H](C)O	675030599	ACJJCESCDWZALG-CYBMUJFWSA-N	319.408	3.798	0	50	DHAA	
CCc1cnccc1[C@@H](C)NC(=O)c1ccc2c(c1)C(C)(C)CO2	810876155	CBVVWYCPVCNTKO-CYBMUJFWSA-N	324.424	3.805	0	50	DHAA	
COc1cc(F)cc(C[C@H](C)N[C@H](C)c2cc(OC)ccn2)c1	926555344	NFSZFHNZYVWSSH-QWHCGFSZSA-N	318.392	3.520	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)CSCc1ccccc1C	952992181	YIVGNXUNZUOLSR-QGZVFWFLSA-N	321.486	3.646	0	50	DHAA	
Cc1cccc(N2CCC(NCc3ccc(O)cc3)CC2)c1C	1506395166	CZZURLDWRCBKGS-UHFFFAOYSA-N	310.441	3.768	0	50	DHAA	
CCCCN(Cc1ccncc1)Cc1cncn1CC(C)C	1529151482	CRSPSQMLFXYPGC-UHFFFAOYSA-N	300.450	3.736	0	50	DHAA	
CC(C)c1nc(C2(NCc3cc(Cl)ccn3)CCCC2)no1	1616036370	KPSUSJWZCNIWPD-UHFFFAOYSA-N	320.824	3.801	0	50	DHAA	
OC[C@@H]1CCC[C@H](n2ccnc2-c2cccc3ncccc23)C1	1857696072	LPALVRGFAJHTKL-CABCVRRESA-N	307.397	3.822	0	50	DHAA	
C[C@@H](NCc1ccc2c(c1)CCCC2)[C@H](O)C1CCCCC1	2325841847	HPIZEYXOGMPUPF-QRWLVFNGSA-N	301.474	3.985	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(F)cc1	35557	CPYLYWGKVAEOMS-UHFFFAOYSA-N	310.328	3.719	0	50	DHAA	
CCCc1cc(=O)oc2cc(O[C@H]3CCCCC3=O)ccc12	82682	JQNJXUSTDJYYJZ-INIZCTEOSA-N	300.354	3.636	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2cccc(F)c2)c1C(=O)OC	259018	LKKXIWLRTAMPMQ-UHFFFAOYSA-N	321.373	3.797	0	50	DHAA	
CCCC(=O)Nc1scc(-c2ccc(OC)cc2)c1C(=O)O	303257	UZWSLDAWYLKPKW-UHFFFAOYSA-N	319.382	3.861	0	50	DHAA	
COc1ccc2c(c1)C1=NN(C(C)=O)[C@H](c3ccccc3)[C@H]1CC2	439539	BACDCFIUEPUECQ-FXAWDEMLSA-N	320.392	3.565	0	50	DHAA	
COc1ccc(NC(=O)CSCc2ccc(C)cc2)cc1	443519	LGHFCWSBMIWKTO-UHFFFAOYSA-N	301.411	3.876	0	50	DHAA	
Cc1nnc(SCC(=O)c2ccc3ccccc3c2)s1	450750	NDKKOEVLQIIHGT-UHFFFAOYSA-N	300.408	3.975	0	50	DHAA	
Cc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F	465799	GODYPCWCGPASKK-UHFFFAOYSA-N	304.271	3.713	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)c(OC)c1	1194530	KFPFPGWXWYDZCR-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCn1c(=S)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2	1306651	PVEGLRIYLCWVKZ-UHFFFAOYSA-N	312.438	3.961	0	50	DHAA	
Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Br	2558388	OATKBYPVLQFGTF-UHFFFAOYSA-N	321.005	3.583	0	50	DHAA	
CSc1ccccc1C(=O)NCCOc1ccccc1C	2988988	GBTROWUZDGAOJR-UHFFFAOYSA-N	301.411	3.526	0	50	DHAA	
O=C1C[C@@H](c2ccc(F)cc2)Cc2c1cnn2-c1ccccc1	4992919	OEZRUTXLWHEVML-AWEZNQCLSA-N	306.340	3.924	0	50	DHAA	
Cc1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1	5516322	HSRBSTPQNBWMQI-UHFFFAOYSA-N	315.380	3.712	0	50	DHAA	
CCCc1c(C(=O)Nc2ccc(C)cc2)nnn1-c1ccccc1	12274052	VVRXVIKRKKZCAH-UHFFFAOYSA-N	320.396	3.781	0	50	DHAA	
O=C(c1cccs1)N1CCc2[nH]c3ccc(F)cc3c2C1	12389081	GVQYMUCDIQTAHE-UHFFFAOYSA-N	300.358	3.567	0	50	DHAA	
COc1ccc2c(c1)O[C@H](C)CN(Cc1ccc(F)cc1F)C2	14962979	VOZRYIWYNSVIBS-GFCCVEGCSA-N	319.351	3.757	0	50	DHAA	
CC(C)OC(=O)COc1ccc2c(-c3ccccc3)noc2c1	32102988	ZVCUCZMOZROUJM-UHFFFAOYSA-N	311.337	3.825	0	50	DHAA	
CCOc1ccc(-c2nc3c(cnn3Cc3cccs3)[nH]2)cc1	48422374	RAVQQXGDPJVLJN-UHFFFAOYSA-N	324.409	3.935	0	50	DHAA	
COc1ccc(F)cc1-c1ccc([C@@H](C)N2CCOCC2)cc1	67804907	ASNAIQXFMXXDGM-CQSZACIVSA-N	315.388	3.895	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)CCOc1ccccc1	77540745	QMSXIEJEJQCURC-UHFFFAOYSA-N	320.392	3.662	0	50	DHAA	
CC(C)(C)c1cc(CN2CCC3(CC2)CNc2ccccc23)n[nH]1	97601103	RVZWLLJKUWNAJC-UHFFFAOYSA-N	324.472	3.667	0	50	DHAA	
O=C(CC[C@@H]1CCCCO1)N1CC=C(c2cccs2)CC1	117721148	KEOTVLADETXLBE-HNNXBMFYSA-N	305.443	3.713	0	50	DHAA	
CC(C)[C@H](C(=O)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)N1CCCC1=O	170626562	FYKFVGGDZWEHCQ-BVIKNXMNSA-N	321.461	3.536	0	50	DHAA	
CC(C)n1cc([C@H](C)Nc2ccc3c(c2)CCCC(=O)N3)cn1	179815337	CAPKECHAAOKZRY-ZDUSSCGKSA-N	312.417	3.912	0	50	DHAA	
COc1ccccc1C[C@H](C)N(C)Cc1coc(C(C)C)n1	220052376	SXHWZNPUKWMTKL-AWEZNQCLSA-N	302.418	3.870	0	50	DHAA	
C[C@H]1CCC[C@@H](C(=O)Nc2c[nH]nc2-c2ccccc2F)C1	225746757	CHOFGFJSKMKTLN-NWDGAFQWSA-N	301.365	3.981	0	50	DHAA	
CN(C(=O)OC(C)(C)C)c1ccc(Br)c(F)c1	261493623	GBKRMPMMOLENKE-UHFFFAOYSA-N	304.159	3.960	0	50	DHAA	
C[C@H](CCc1ccc(OC(F)F)cc1)N[C@H]1CCCC[C@H]1O	262015489	WWNLJIZNRPBARP-UHOFOFEASA-N	313.388	3.502	0	50	DHAA	
Cc1c(NC(=O)N2CCCC(C)(C)CC2)cnn1CC(C)C	331472388	OJRLXSGIUGXVMG-UHFFFAOYSA-N	306.454	3.892	0	50	DHAA	
Cc1nccc(NC(=O)N2CCC(c3ccccc3C)CC2)n1	332540916	KTURDTCNCIZORO-UHFFFAOYSA-N	310.401	3.505	0	50	DHAA	
C[C@@H](C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1)c1cccs1	630328034	FFKUNBAEPQFQRD-DDTOSNHZSA-N	315.394	3.678	0	50	DHAA	
CCN(CCN1CCCC1)Cc1cc(C(F)(F)F)ccc1C	1139884801	HEKSRMBGTMWPTJ-UHFFFAOYSA-N	314.395	3.932	0	50	DHAA	
CC(C)[C@H]1N(C(=O)Nc2cc(C3CC3)nn2C)CC12CCCC2	1466610628	DWGYERGLUZQDEE-MRXNPFEDSA-N	316.449	3.730	0	50	DHAA	
CC(C)c1ccc(-c2noc(COC[C@@H]3CCCCO3)n2)cc1	1875354443	WAOFSKYJCWJRJJ-INIZCTEOSA-N	316.401	3.946	0	50	DHAA	
O=C(Nc1cncc2ccccc12)N1CCOc2ccccc2C1	1875363369	GPVLDUOLYLVLOE-UHFFFAOYSA-N	319.364	3.661	0	50	DHAA	
C=CC(=O)NCc1ccnc(Oc2ccccc2C(F)(F)F)c1	1875367369	RYDMTTCUCJHBIH-UHFFFAOYSA-N	322.286	3.695	0	50	DHAA	
Clc1cc(CN2CC[C@@H](c3nc[nH]n3)C2)c2ccccc2c1	2325763601	DZKATBSJZSOSEW-CYBMUJFWSA-N	312.804	3.601	0	50	DHAA	
CC(C)(C)c1ccc([C@@H](CO)NCc2ccc3cc[nH]c3n2)cc1	2325779592	QVPQQWLJKAWGRZ-GOSISDBHSA-N	323.440	3.684	0	50	DHAA	
COc1nccn2c(-c3ccc(C(F)(F)F)c(F)c3)cnc12	2356160500	VKEWUQNONSVWDQ-UHFFFAOYSA-N	311.238	3.563	0	50	DHAA	
COc1ccc(COC(=O)Sc2nc(C)cc(C)n2)cc1	155982	DDIJXDDZBQMPDQ-UHFFFAOYSA-N	304.371	3.531	0	50	DHAA	
O=C(Oc1ccccc1Cl)c1cc2ccccc2oc1=O	469313	JYRDKICTXWWATK-UHFFFAOYSA-N	300.697	3.666	0	50	DHAA	
COc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1	485498	LRYCEYYGXGCVJT-UHFFFAOYSA-N	310.349	3.997	0	50	DHAA	biogenic
CC(C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1	860022	BRFSDCKNFZPNGD-LSDHHAIUSA-N	321.804	3.813	0	50	DHAA	
O=C1C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21	1792817	KRLHWKJGYCSOLQ-UHFFFAOYSA-N	306.148	3.723	0	50	DHAA	in-vitro
O=C(c1cccc(-c2nnc(-c3ccccc3)o2)c1)N1CCCC1	2880271	BYQUZCRCCTXRNS-UHFFFAOYSA-N	319.364	3.640	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2	4699025	HRSJGOUDVGJKEQ-UHFFFAOYSA-N	313.397	3.613	0	50	DHAA	
C[C@@H](NC=O)c1nc2ccccc2n1Cc1ccccc1Cl	4810404	UOGBFDGGHHMHRH-GFCCVEGCSA-N	313.788	3.545	0	50	DHAA	
O=S(=O)(Cc1ccccc1Cl)Nc1ccccc1Cl	4814464	YFJOYXWLSVRJDG-UHFFFAOYSA-N	316.209	3.935	0	50	DHAA	
C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccccc1)C2	4912112	WJBMRHSXFAMPLP-BWPKMQGJSA-N	323.392	3.969	0	50	DHAA	
O=[P@](O)(O[C@H](c1ccccc1)C(F)(F)F)c1ccccc1	4984835	PGQVKIUJJMTASN-CYBMUJFWSA-N	316.215	3.818	0	50	DHAA	
Cc1ccc(-n2nnc(C(=O)Nc3ccccc3C)c2C)cc1C	8021795	FCGRXOHWXUDVSM-UHFFFAOYSA-N	320.396	3.753	0	50	DHAA	
C[C@H]1CN(C(=O)Cc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1	13148438	FMMGDKQSWFYCPM-IYBDPMFKSA-N	309.409	3.532	0	50	DHAA	
CCCCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1	13331560	FVRFTTRXMUXUEY-UHFFFAOYSA-N	322.452	3.992	0	50	DHAA	
COc1cccc2c(NC(=O)c3ccc(F)cc3)cc(C)nc12	16625641	ZUUWCSSUBIOGOJ-UHFFFAOYSA-N	310.328	3.943	0	50	DHAA	
C[C@H](NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1	44934277	CIEAOCANXSOWMR-AWEZNQCLSA-N	323.371	3.562	0	50	DHAA	
CCc1nc(C)sc1C(=O)N1C[C@H]2C3CCC(CC3)[C@H]2C1	71765403	WQSLDWKLNBDGLW-LLZFXZEUSA-N	304.459	3.522	0	50	DHAA	
CC(C)c1cc(N[C@@H](C)c2nc(C(C)C)no2)n2nccc2n1	72165140	BUJCJGLFCUDZMS-NSHDSACASA-N	314.393	3.532	0	50	DHAA	
O[C@H](CCc1ccccc1)C1CCN(Cc2ccsc2)CC1	72468335	JDWANCVGTUEVNJ-LJQANCHMSA-N	315.482	3.954	0	50	DHAA	
CCCn1nccc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1	77536374	UJSXWMYFFQHXLU-MRXNPFEDSA-N	315.392	3.800	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCc2csc(N)n2)C1	91713248	UNWFGLJJXMZDRQ-QGZVFWFLSA-N	321.490	3.643	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2cc(C(C)(C)C)n[nH]2)no1	97631929	PBLYODMZUPVABM-HNNXBMFYSA-N	302.422	3.731	0	50	DHAA	
C[C@@H]([C]1[CH][CH][CH][C]1P([C]1[CH][CH][CH][CH]1)c1ccccc1)N(C)C	103623775	GRTHELZKYWJGAW-CISYCMJJSA-N	307.377	3.840	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)c1cc(C(C)C)nn1C	173460139	YXONIMCBQGRWIZ-HNNXBMFYSA-N	305.466	3.974	0	50	DHAA	
Cc1nc(C(F)(F)F)c(CN(C)Cc2c(C)noc2C)s1	183568420	PJMSLHUHAASRCY-UHFFFAOYSA-N	319.352	3.707	0	50	DHAA	
Cc1noc(C)c1CN[C@@H](C)c1nc(C2CCCCC2)no1	185217331	ZGJRGDYVHIAXOT-NSHDSACASA-N	304.394	3.573	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2C1	239038524	DJKDBXGAOQXFLV-MIMYLULJSA-N	312.196	3.919	0	50	DHAA	
CC(C)Oc1ccc([C@H](C)NCCn2ccnc2)cc1Cl	284461674	TXOIAXMEJDXCLE-ZDUSSCGKSA-N	307.825	3.675	0	50	DHAA	
Clc1ccc2c(Oc3ccc(-n4cncn4)cc3)ncnc2c1	301387815	WYCMJWDFMGCIPF-UHFFFAOYSA-N	323.743	3.656	0	50	DHAA	
C[C@H](NC(=O)N1CCCC2(CCCCC2)CC1)c1ccn(C)n1	333556784	GMBNQCNRUCGXAW-HNNXBMFYSA-N	318.465	3.627	0	50	DHAA	
CN(C)C(=O)c1ccc(N2CCC[C@H](c3ccccc3)CC2)nc1	363965633	SHNBHWHQQPTABI-KRWDZBQOSA-N	323.440	3.558	0	50	DHAA	
CC(C)[C@H]1N(C(=O)c2cc3c([nH]2)CCOC3)CC12CCCCC2	458163360	CFQAFYJVSSQZBG-QGZVFWFLSA-N	316.445	3.518	0	50	DHAA	
Cn1ccc2ccc(C(=O)N3CC[C@@H](CC(F)(F)F)C3)cc21	632766756	XTUAKHYVQLBPEP-NSHDSACASA-N	310.319	3.593	0	50	DHAA	
O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CCC2(CC1)CC2	633524728	FZXWJDZQXTWSIR-UHFFFAOYSA-N	309.413	3.663	0	50	DHAA	
Oc1ccc(F)c(CN2CCC[C@H](Cc3nccs3)C2)c1F	896535302	KVKWJJRMTUACBC-LLVKDONJSA-N	324.396	3.582	0	50	DHAA	
COc1nc2ccccc2cc1-c1ccc(C(C)(C)C(N)=O)cc1	1875244271	PHYRRMYGCMIVPE-UHFFFAOYSA-N	320.392	3.673	0	50	DHAA	
CCN(C)C(=O)c1ccc(-c2cnc3cccc(F)c3c2)nc1	1875249116	IVJWKKIBWHVOFQ-UHFFFAOYSA-N	309.344	3.528	0	50	DHAA	
CSCC[C@H](C)N(C)C(=O)c1cc(O)c2sccc2c1	1875265033	BQQMCJXQJBPNMN-JTQLQIEISA-N	309.456	3.821	0	50	DHAA	
COc1ccc(CSC[C@@H]2CC[C@@]3(C2)CC3(F)F)nn1	2325777224	MWBQOENXXJYORQ-ZWNOBZJWSA-N	300.374	3.544	0	50	DHAA	
O=C1C[C@H](c2ccco2)Sc2nc(-c3ccc(F)cc3)nn21	79120	YCUZQPXMUPVPBL-GFCCVEGCSA-N	315.329	3.555	0	50	DHAA	
O=C(Nc1ccncc1NC(=O)c1ccccc1)c1ccccc1	86584	GCYJPEJPGQWDFH-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)[C@H]1COc2ccccc2O1	140401	AWSGRELREHWTGP-QGZVFWFLSA-N	311.381	3.897	0	50	DHAA	
C[C@H](NC(=O)CSc1nc2ccccc2o1)c1ccccc1	181163	DCLOAAOADZBCIS-LBPRGKRZSA-N	312.394	3.797	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2ccoc2C)c1C(=O)OC	375729	FFYDRQKILRERGV-UHFFFAOYSA-N	307.371	3.559	0	50	DHAA	
O=C(CSCc1c(F)cccc1Cl)NC1CCCC1	581195	OEQGUULMJVTCBW-UHFFFAOYSA-N	301.814	3.771	0	50	DHAA	
CCOC(=O)N[C@@H](c1cccc(Cl)c1)[C@H]1CCCCC1=O	1394512	RTBLIWRWSBQCLP-ZFWWWQNUSA-N	309.793	3.887	0	50	DHAA	
CCc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NNC2=O)cc1	1397702	XVNLLELMAZZFCJ-INIZCTEOSA-N	312.800	3.910	0	50	DHAA	
Fc1c(F)c(Br)c(F)c(F)c1Br	1627140	QFTZULJNRAHOIY-UHFFFAOYSA-N	307.866	3.768	0	50	DHAA	in-vitro
CCOc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1	2796049	UAJGVJKNPIAGFA-UHFFFAOYSA-N	308.337	3.993	0	50	DHAA	
COc1cccc(-c2nnc(NC(=O)c3cccs3)s2)c1	2846737	OWXZRUFVULZXMD-UHFFFAOYSA-N	317.395	3.528	0	50	DHAA	
c1ccc2c(c1)oc1c(NCc3ccc4c(c3)OCO4)ncnc12	4164825	ACBAKVVEGJKNPL-UHFFFAOYSA-N	319.320	3.717	0	50	DHAA	
CC1(C(=O)N2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)CC1	11842974	LKRJAERJKRMRGN-AWEZNQCLSA-N	307.384	3.936	0	50	DHAA	
CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)nc1O	13122989	REQSKIDVCSYJER-UHFFFAOYSA-N	318.181	3.999	0	50	DHAA	
Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1C	16604214	BWVHDQURWSPAJW-UHFFFAOYSA-N	322.452	3.698	0	50	DHAA	
CC(=O)c1ccc(N2CCN(C3CCC(C)CC3)CC2)cc1	19809268	OSYXALRTYMLNGD-UHFFFAOYSA-N	300.446	3.590	0	50	DHAA	
Fc1ccc2nc(Nc3ncccn3)nc(-c3ccccc3)c2c1	20102289	ZIPYZODUPNBDRW-UHFFFAOYSA-N	317.327	3.970	0	50	DHAA	
CCCn1ncc(-c2ccnc(N(C)Cc3ccccc3)n2)c1C	20166112	MPOIFUYHBJDSQM-UHFFFAOYSA-N	321.428	3.695	0	50	DHAA	
Fc1cc(-c2nn3c(-c4ccco4)nnc3s2)cc(F)c1F	40284524	ODHFAOXYJLEKJQ-UHFFFAOYSA-N	322.271	3.530	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)c1nccc2ccccc12	55414127	NNXMXCHMPITWOO-UHFFFAOYSA-N	305.381	3.682	0	50	DHAA	
CCC[C@@H](Nc1cc(C)nc(-c2cccnc2)n1)c1nccn1C	65381612	KURLFGMNQMRRBA-OAHLLOKOSA-N	322.416	3.534	0	50	DHAA	
CCc1ccc([C@@H]2CC(=O)Nc3[nH]nc(-c4cccs4)c32)o1	65398927	WZHAJIORFUMAKX-JTQLQIEISA-N	313.382	3.768	0	50	DHAA	
CSCC[C@H]1CC(=O)Nc2c1cnn2CC1CCCCC1	65454226	GBOOUVIDHBUGTE-ZDUSSCGKSA-N	307.463	3.642	0	50	DHAA	
CC1(C)C[C@@H](NC(=O)Cc2cccs2)c2ccccc2O1	72117282	XJQWSQZWDSIHQN-CQSZACIVSA-N	301.411	3.709	0	50	DHAA	
CC(C)Cn1c(CN2CC(c3ccncc3)C2)nc2ccccc21	72167265	ZFXCSIBLNGJQOZ-UHFFFAOYSA-N	320.440	3.687	0	50	DHAA	
Cc1c(CNC(=O)c2cc(C(C)C)nn2C)oc2ccccc12	82147225	MIOUNNYZJGQCCP-UHFFFAOYSA-N	311.385	3.528	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)on1	91706423	NRTVJNMPKSQNGQ-OAHLLOKOSA-N	302.349	3.599	0	50	DHAA	
COCc1ccc(C(=O)NCCCSC2CCCCC2)o1	96141206	SBDFOJQHCLRZHD-UHFFFAOYSA-N	311.447	3.612	0	50	DHAA	
Cc1nc(Cl)ccc1NC(=O)N1CCC[C@H]1c1nccs1	96165462	KDDFVNQTAAXRAG-NSHDSACASA-N	322.821	3.869	0	50	DHAA	
O=C(c1cccc([C@H]2CCCNC2)c1)N1CCC2(CCCC2)C1	215788296	QFYGQOSEBMRQFF-SFHVURJKSA-N	312.457	3.560	0	50	DHAA	
c1cc([C@H]2CCCCO2)oc1CN1CCOC2(CCCC2)C1	215937391	PFPMGGAUHCHQOX-MRXNPFEDSA-N	305.418	3.666	0	50	DHAA	
CN(C(=O)CCc1ccncn1)[C@@H]1CCCC[C@@H]1c1ccccc1	667849972	PZQLMRYXSKEVDN-RTBURBONSA-N	323.440	3.594	0	50	DHAA	
CN(Cc1ccc(N(C)C)nc1)Cc1cccc(C(F)(F)F)c1	677802034	LCKBDIFHVDQXNA-UHFFFAOYSA-N	323.362	3.798	0	50	DHAA	
CC(C)C[C@H](c1nc(-c2ccccc2F)no1)n1ccnc1	874435418	RYALHJGADPXIMW-CQSZACIVSA-N	300.337	3.708	0	50	DHAA	
CC(C)n1ncc(C(=O)N2c3ccccc3OC[C@@H]2C)c1Cl	875381965	MELCSBSYDVHPRU-NSHDSACASA-N	319.792	3.545	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc(-c3ccon3)c2)nn1C(C)(C)C	887106128	SDYGHGOAKQQURB-UHFFFAOYSA-N	324.384	3.854	0	50	DHAA	
CCN1CCC[C@H]1CN(Cc1cccnc1)Cc1ccsc1	1506397096	YQMDCEAKDKVBDL-SFHVURJKSA-N	315.486	3.630	0	50	DHAA	
COc1ccc(/C=C/CNCC2(N(C)C)CCCCC2)cc1	1506420502	GHOPPPAWWFZVGW-BQYQJAHWSA-N	302.462	3.563	0	50	DHAA	
O=C(Nc1cc2c(Cl)n[nH]c2cc1F)C1(C(F)(F)F)CC1	1775999770	XWPCYPBMPVIRGC-UHFFFAOYSA-N	321.661	3.636	0	50	DHAA	
CCOP(=O)(Cc1cccc(C(=O)OC)c1Cl)OCC	1776004608	WEANIACVAFYZLM-UHFFFAOYSA-N	320.709	3.893	0	50	DHAA	
c1cc(-c2nccn2CC[C@H]2CCCOC2)cc(-n2cccn2)c1	1857668407	KHNACJJEHUWKPM-MRXNPFEDSA-N	322.412	3.553	0	50	DHAA	
c1cc(-c2nccn2CCc2ccncc2)c2ccncc2c1	1857686151	JTZYBAPQXHQRQH-UHFFFAOYSA-N	300.365	3.736	0	50	DHAA	
C[C@@H](Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1ncnn1C	1875285384	LWAQQQQPTFNHGH-LLVKDONJSA-N	309.373	3.521	0	50	DHAA	
Cc1csc(-c2nnc([C@H](C)NC(=O)c3cccs3)o2)c1	1875320386	BASVWLHOHYTWAQ-VIFPVBQESA-N	319.411	3.659	0	50	DHAA	
C[C@@]1(C(=O)Nc2cccc(Oc3cccnn3)c2)C[C@@]1(F)Cl	2325754378	OODQOSJYWIMXJT-GJZGRUSLSA-N	321.739	3.522	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)c(Cl)c1	17634	KQBCICUZWLXVRG-UHFFFAOYSA-N	324.167	3.736	0	50	DHAA	
Cc1cccc2c(C(=O)O)cc(-c3ccc4c(c3)OCCO4)nc12	204609	YAUIHOAMMZXDNR-UHFFFAOYSA-N	321.332	3.680	0	50	DHAA	
COc1ccc(/C=C/C(=O)Nc2cccc3cccnc23)cc1	305980	AUQALBOKDHOGCL-FMIVXFBMSA-N	304.349	3.895	0	50	DHAA	
O=C1CCCC[C@@H]1[C@](O)(C(=O)c1ccccc1)c1ccccc1	330254	PXBWAWRNLQTXPA-PXNSSMCTSA-N	308.377	3.516	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccc(Cl)cc2C)cc1OC	443464	MEMGSQKVARQTSV-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1)Nc1nc2c(s1)CCCC2	476900	CHDWVHYKKRWTAB-UHFFFAOYSA-N	306.818	3.857	0	50	DHAA	
O=C1C[C@H](c2c(F)cccc2Cl)c2cc3c(cc2N1)OCO3	615849	CBMWMENHKUYWNI-VIFPVBQESA-N	319.719	3.682	0	50	DHAA	
O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccco2)s1	8914892	MYEFTGYDTLRNGC-UHFFFAOYSA-N	304.306	3.581	0	50	DHAA	
CC[C@H]1CCCCN1CCCNC(=O)c1ccccc1SC	10543042	OFKKGBQSAIHIRT-HNNXBMFYSA-N	320.502	3.793	0	50	DHAA	
COCc1ccc(C(=O)Nc2cc(C)nc3ccc(C)cc23)o1	13692312	WVIYYVYBPPEONB-UHFFFAOYSA-N	310.353	3.843	0	50	DHAA	
CCCn1nc(C)c2c(C(F)F)cc(-c3cn(C)nc3C)nc21	20605871	LJESKSQPQSWWDF-UHFFFAOYSA-N	319.359	3.796	0	50	DHAA	
O=C(O)c1cc(OCc2ccccc2)ccc1Br	34759161	CCHCDWROTMQCEH-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CCCCCNC(=O)CCC(=O)Nc1c(C)cc(C)cc1C	55042715	YBDPCPVPHYKMGE-UHFFFAOYSA-N	304.434	3.637	0	50	DHAA	
Cc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccccc1	65365560	SXRYNZVVGXLTPI-QGZVFWFLSA-N	317.392	3.963	0	50	DHAA	
Cc1cnc(-c2nc(C3CC3)nn2-c2ccc(Cl)cc2)cn1	65531914	LKABZTRLULLCFB-UHFFFAOYSA-N	311.776	3.564	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)C(=O)c1cccc(F)c1OC	67714552	AQLDUJZXAADLLO-GFCCVEGCSA-N	317.360	3.676	0	50	DHAA	
O=C(O)c1ccccc1[C@@H]1CCN(C/C=C/c2ccccc2)C1	72159102	VFNULNZFKBVEAC-RCMYXZNBSA-N	307.393	3.888	0	50	DHAA	
O=C(CCc1ccccc1)[C@H]1CCCN(Cc2ccc(O)cc2)C1	72411933	SOAYATPGMFHHFX-IBGZPJMESA-N	323.436	3.806	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N2CC[C@@H]2c2ccccc2)c1	72422156	QXWSDRRJNARALK-LJQANCHMSA-N	323.436	3.977	0	50	DHAA	
Cc1ccnc(Oc2cccc(C(=O)N3CCCCCC3)c2)n1	82230661	JUIYIMWRHNXRFC-UHFFFAOYSA-N	311.385	3.594	0	50	DHAA	
CCCCn1ccnc1[C@@H]1CCCN(Cc2scnc2C)C1	95387254	UMEJFKQNSWELQF-OAHLLOKOSA-N	318.490	3.828	0	50	DHAA	
CN1[C@H]2CC[C@H]1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2	100080097	MNJNPLVXBISNSX-STQMWFEESA-N	314.212	3.775	0	50	DHAA	in-vivo
Cc1cccc(Cn2cccc(C(=O)Nc3ccsc3)c2=O)c1	125184979	MJSMCSQTSNYONU-UHFFFAOYSA-N	324.405	3.519	0	50	DHAA	
CCc1noc(C)c1NC(=O)N1Cc2ccccc2C2(CC2)C1	187649853	HXQFBNFVVUNYQC-UHFFFAOYSA-N	311.385	3.625	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)Cc1cnc(C2CCCCC2)nc1	215456190	DNMXYKFFWZMQDM-GOSISDBHSA-N	317.477	3.915	0	50	DHAA	
Cc1nc(C(C)C)sc1[C@H](C)N(C)C(=O)[C@@H]1OCC[C@@H]1C	221977654	WXIINKNGDNRGMJ-WCFLWFBJSA-N	310.463	3.519	0	50	DHAA	
Cc1cccc2nc(CN(C)Cc3ccc([C@@H]4C[C@H]4C)o3)cn12	230070905	RRIMJGXUSMYTRF-CXAGYDPISA-N	309.413	3.991	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@H](C)N[C@@H](C)C[C@@H]1C[C@H]2CC[C@H]1C2	241774018	RMILTZKIJPFMBX-MZDBXJLNSA-N	303.494	3.772	0	50	DHAA	
C[C@H](O)C[C@@H]1CCCCN1C(=O)CCCc1ccc(Cl)cc1	252500920	TZIKDSYQNZMHFQ-YOEHRIQHSA-N	323.864	3.815	0	50	DHAA	
CC(C)(C)NC(=O)c1c(Br)cccc1C(F)(F)F	261494450	XZGLSMLDMLBWKE-UHFFFAOYSA-N	324.140	3.996	0	50	DHAA	
CC[C@@H](NC(=O)CSc1ccncc1)c1nc(C)c(C)s1	299789173	SDZWWEHNDFZUNR-CYBMUJFWSA-N	321.471	3.515	0	50	DHAA	
C[C@@H](NC[C@H](c1ccco1)N1CCCC1)c1ccncc1Cl	421805259	WJJHOLNCIQZDAD-CZUORRHYSA-N	319.836	3.816	0	50	DHAA	
CC[C@@H](Oc1ccccc1C)c1nnc(Cc2cccnc2)o1	1324191378	ABQSDYBFPVLUHE-OAHLLOKOSA-N	309.369	3.894	0	50	DHAA	
Cc1cc(C)n([C@H](C)C(=O)Nc2onc(-c3ccccc3)c2C)n1	1529120886	RPPZCNKQZTXQPA-CQSZACIVSA-N	324.384	3.663	0	50	DHAA	
Cc1nc(CCNC(=O)[C@H]2C[C@@H]2c2ccccc2)sc1Cl	1565508286	PWSYRRIKGSZJEP-OLZOCXBDSA-N	320.845	3.567	0	50	DHAA	
CC(C)n1cncc1-c1nccn1-c1ccc2c(c1)C[C@H](C)O2	1772808405	PCXUBFRZYBXSQE-ZDUSSCGKSA-N	308.385	3.640	0	50	DHAA	
O=C(CCc1cc2ccccc2o1)OCCCc1cccnc1	2325710828	BZECKUPBIHBIMV-UHFFFAOYSA-N	309.365	3.936	0	50	DHAA	
COc1cc(CNc2ccc(F)c(Cl)c2)cc(OC)c1O	279837	SAUVDFKRZCDTEC-UHFFFAOYSA-N	311.740	3.814	0	50	DHAA	
CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@H]1C	296850	MRMLJLHHSIJWPA-QMMMGPOBSA-N	305.790	3.822	0	50	DHAA	
CC(C)c1nc2ccccc2n1C[C@H](O)COC1CCCCC1	446326	XLHVWHBOXGIPJP-HNNXBMFYSA-N	316.445	3.870	0	50	DHAA	
COc1ccc(C(=O)c2oc3ccccc3c2NC(C)=O)cc1	488388	NQZBUYPGHZTWIR-UHFFFAOYSA-N	309.321	3.631	0	50	DHAA	biogenic
CC(C)(C)c1ccc(S(=O)(=O)NCc2cccs2)cc1	3452747	CUXHZDCUBDDPAX-UHFFFAOYSA-N	309.456	3.524	0	50	DHAA	
CC[C@@H](C(=O)Nc1cc(C(=O)OC)ccc1C)c1ccccc1	5610400	HKTYQTPTLJTHKZ-MRXNPFEDSA-N	311.381	3.914	0	50	DHAA	
CC(C)Oc1cccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c1	6701971	GPZABOCDVWWOCP-UHFFFAOYSA-N	318.461	3.513	0	50	DHAA	
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)C1CCCCC1	14567906	VKPVGXBLAKQRBV-UHFFFAOYSA-N	314.429	3.832	0	50	DHAA	
O=C(Nc1c[nH]c2ccccc12)c1cc(-c2ccc(F)cc2)n[nH]1	20203781	NETLBWZZPUULIZ-UHFFFAOYSA-N	320.327	3.949	0	50	DHAA	
Cc1[nH]c2ccccc2c1CN1CCN(c2ccccc2F)CC1	55543894	LNXPYKLLYDUUPV-UHFFFAOYSA-N	323.415	3.938	0	50	DHAA	
COc1ccc(Br)cc1CNCc1cccs1	55545141	IKPCHSHIWBQMTE-UHFFFAOYSA-N	312.232	3.809	0	50	DHAA	
CCN(Cc1ccncc1)C(=O)CCc1c[nH]c2ccccc12	57026804	CZZXKNLVYNUARQ-UHFFFAOYSA-N	307.397	3.544	0	50	DHAA	
CC(C)(C)c1csc(Cn2cc([C@H]3CC=CCC3)nn2)n1	67833980	YAQTXEKLTOWMSQ-LBPRGKRZSA-N	302.447	3.904	0	50	DHAA	
CC(C)N1CCC[C@@H](CCNC(=O)c2ccc(Cl)s2)C1	67894728	KOYYYOBONNSJKT-LBPRGKRZSA-N	314.882	3.642	0	50	DHAA	
Cc1occc1C(=O)N1CCC[C@H](COc2ccc(F)cc2)C1	77470833	JJBAFKZQINYNLX-AWEZNQCLSA-N	317.360	3.658	0	50	DHAA	
CN(C)[C@H]1CCCCN(C(=O)c2cccc(Cl)c2Cl)C1	82125791	VKMPMJVMUAYGBV-NSHDSACASA-N	315.244	3.550	0	50	DHAA	
Cc1ccc2[nH]c(CN[C@H](c3ccccn3)C(C)C)cc(=O)c2c1	91595584	QQPCABZYJIZJSF-FQEVSTJZSA-N	321.424	3.718	0	50	DHAA	
CCc1nccn1CCNC(=O)Nc1ccc(C(C)(C)C)cc1	95525626	SCYNEUCFFWFZDB-UHFFFAOYSA-N	314.433	3.565	0	50	DHAA	
COCCOc1cccc(NC(=O)N[C@H](C)c2ccsc2)c1	96132106	YKBGVDWWTHTOGX-GFCCVEGCSA-N	320.414	3.656	0	50	DHAA	
FC(F)(F)Oc1ccc(I)cc1Cl	113988939	AJZAFZTXIGBTFF-UHFFFAOYSA-N	322.451	3.843	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@@H]1CC[C@H](C)c2ccccc21	132339039	FCDAUMJTHQJOQR-NVGCLXPQSA-N	311.429	3.885	0	50	DHAA	
Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1	170621838	JJQATXZAKGINBM-UHFFFAOYSA-N	322.343	3.759	0	50	DHAA	
CCCOc1cccc(CNc2cccc3c2OCC[C@H]3O)c1	184067630	WTMVRPNJWKYTPA-GOSISDBHSA-N	313.397	3.903	0	50	DHAA	
Cc1ccnc(NC(=O)[C@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)n1	194662614	GPTCOUTYAQTZDB-OLZOCXBDSA-N	321.302	3.546	0	50	DHAA	
CCCc1nc(C)c(CNC(=O)c2ccc(CSC)o2)s1	218961348	XULIMVXMTKUUMR-UHFFFAOYSA-N	324.471	3.790	0	50	DHAA	
CC[C@@H](NC(=O)CCc1ccc(O)cc1)c1nc(C)c(C)s1	223271261	OTTHNOCTBLDING-OAHLLOKOSA-N	318.442	3.666	0	50	DHAA	
CCC[C@@H](NC(=O)[C@H](OC)c1ccc(O)cc1)c1ccccc1	225621542	USEXPNPWKMKDSN-QZTJIDSGSA-N	313.397	3.737	0	50	DHAA	
C[C@H](C(=O)Nc1ccccc1F)N1CC[C@H]2CCCC[C@H]2C1	239377915	OECUEFNXBZEQOJ-KFWWJZLASA-N	304.409	3.665	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)CCC(=O)Nc1ccccc1Cl	244633392	GCEJDZIRDXWIGJ-ZDUSSCGKSA-N	317.820	3.757	0	50	DHAA	
CC[C@@H](Cc1ccccc1)NC(=O)N(C)Cc1ccn(CC)c1	252488016	IGYODTHRQULURM-SFHVURJKSA-N	313.445	3.671	0	50	DHAA	
CC(C)n1cc([C@H](C)NC[C@H]2CCO[C@H]2c2ccccc2)cn1	252511481	HFOAEDOXQRFILJ-WDYCEAGBSA-N	313.445	3.892	0	50	DHAA	
CCCc1occc1C(=O)N1CCC[C@H]1c1csc(C)n1	253394742	ANAJWVMIBUMKQT-AWEZNQCLSA-N	304.415	3.974	0	50	DHAA	
COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12	803077089	SMZPGBUHVREKKS-UHFFFAOYSA-N	318.376	3.716	0	50	DHAA	
O=C(C[C@H]1CN2CC[C@H]1[C@@H](c1ccccc1)C2)c1ccccc1	828177816	JIZBWDWEBVCROJ-XUVXKRRUSA-N	305.421	3.995	0	50	DHAA	
Clc1ccc(-c2nnc3n2CCC[C@@H]3C2CCOCC2)cc1	899234462	XTYDEZXTYHOJKH-OAHLLOKOSA-N	317.820	3.903	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(-n2ccnc2)nc1	929883986	BSRNJJHUHWAZKA-UHFFFAOYSA-N	324.384	3.719	0	50	DHAA	
C[C@@H](NCc1ccc(Sc2nncn2C)o1)C1=CCCCC1	952980326	ZGAMWUCXNRHTPT-GFCCVEGCSA-N	318.446	3.538	0	50	DHAA	
Clc1cc2ccccc2c(N2CCN(C3CCCC3)CC2)n1	1148057148	HHFGTDMCRKAVCE-UHFFFAOYSA-N	315.848	3.953	0	50	DHAA	
Cc1cc(-c2ccc(O)c(OC(F)(F)F)c2)cn2ccnc12	1772808572	ULINGHDTCNZQME-UHFFFAOYSA-N	308.259	3.914	0	50	DHAA	
CN(c1ccccc1)c1ccc(CN2CCC[C@@H]2C2(O)CC2)cc1	1772814846	FGCSUEAIZGTZGR-HXUWFJFHSA-N	322.452	3.944	0	50	DHAA	
CCSCc1nnc2sc(CSc3ccccc3)nn12	1776111091	XHADCRUTXPZNKQ-UHFFFAOYSA-N	322.484	3.731	0	50	DHAA	
Clc1cc(-c2cccnc2)ccc1OC[C@H]1C[N@@]1CC1CC1	1875382393	ZLIVIJUWGMEVPR-IIBYNOLFSA-N	314.816	3.875	0	50	DHAA	
c1cc(-c2cn(-c3ccc4c(c3)CCC4)nn2)c2ccncc2c1	2325855382	VWFMOCJMXQMUTF-UHFFFAOYSA-N	312.376	3.971	0	50	DHAA	
Clc1cc(-c2cccc(-n3cccn3)c2)cc2c1CNCC2	2325857680	LPNIIAMYKIZQAL-UHFFFAOYSA-N	309.800	3.838	0	50	DHAA	
c1ccc(N2CC[C@H](NCc3cc4ccccc4cn3)C2)cc1	2325857692	LZDXXXOWYDBWLS-SFHVURJKSA-N	303.409	3.603	0	50	DHAA	
CCSc1nc2ccccc2c(=O)n1[C@@H]1CCOC(C)(C)C1	119073	MNUVAPKIVPKSJE-GFCCVEGCSA-N	318.442	3.639	0	50	DHAA	
Cc1cc(C)n2nc(C(=O)Nc3cccc(Cl)c3C)cc2n1	339385	FXRQLAONKFVBBL-UHFFFAOYSA-N	314.776	3.560	0	50	DHAA	
CCOC(=O)[C@H]1Oc2ccc(F)cc2Sc2ccccc21	395778	KMQLRBFFWSHXJB-HNNXBMFYSA-N	304.342	3.974	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2cccc(Cl)c2Cl)C[C@@H](C)O1	396924	WTPKXCSFXILBLM-RKDXNWHRSA-N	303.189	3.635	0	50	DHAA	
CCOC(=O)c1cc2c(ccc3oc4c(c32)CCCC4)oc1=O	445829	VNRXEKXQIXAYKT-UHFFFAOYSA-N	312.321	3.595	0	50	DHAA	biogenic
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1	454143	VWWVWXNKSWKQSU-LLVKDONJSA-N	306.818	3.532	0	50	DHAA	
O=Cc1c(-c2cccc(Br)c2)nc2ccccn12	2533956	XYQQMAFXVDZRDQ-UHFFFAOYSA-N	301.143	3.576	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1	2876056	DGXRPBSOJNAWHM-UHFFFAOYSA-N	316.360	3.873	0	50	DHAA	
COc1ccc(C)cc1C(=O)[C@@H]1C[C@H](C(=O)O)C(C)(C)[C@@H]1C	4197574	KRNMUMVLRVSPQF-YRGRVCCFSA-N	304.386	3.569	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(C(=O)NCC23CC4CC(CC(C4)C2)C3)C1	4865523	GLHWIKLSNXBZTP-HQLMBJAVSA-N	304.478	3.890	0	50	DHAA	
CC(C)(CO)NCc1ccc(-c2cccc(C(F)(F)F)c2)o1	10434538	UKBHURMOKDKGIX-UHFFFAOYSA-N	313.319	3.826	0	50	DHAA	
Cc1ccc(-c2ccc3c(c2)C[C@@H](CNC(=O)C(C)(C)C)O3)nc1	11840384	SFCWSXQGJNZPOV-INIZCTEOSA-N	324.424	3.523	0	50	DHAA	
CC(C)(C)CN1CCC2(CC1)C[C@@H]2C(=O)NCc1cccs1	12155592	HZINEHSMKSTCFP-OAHLLOKOSA-N	320.502	3.513	0	50	DHAA	
Cc1ccc2c(C)nc(N3CCC[C@@H](NC(C)C)CC3)nc2c1	12217760	HENWDQIZNIYIEW-MRXNPFEDSA-N	312.461	3.604	0	50	DHAA	
CC[C@H](COC)Nc1nncc(-c2ccc3ccccc3c2)n1	12595108	SIDSDSSDNISJCY-MRXNPFEDSA-N	308.385	3.529	0	50	DHAA	
CC1(C)CC/C(=C\c2ccc(Cl)cc2)[C@]1(O)Cn1cncn1	13831541	PPDBOQMNKNNODG-RKCSUWQLSA-N	317.820	3.566	0	50	DHAA	in-vitro
CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1	16577968	VSITXKYMEZYEPF-UHFFFAOYSA-N	317.780	3.609	0	50	DHAA	
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1cccc(Cl)c1	21791701	YJIXGMANDLTTFT-AWEZNQCLSA-N	318.808	3.925	0	50	DHAA	
Cc1ccc(N2CCN(Cc3c(F)cccc3F)CC2)cc1	55142182	VOPRRTAKPHBCDE-UHFFFAOYSA-N	302.368	3.595	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN3C(=O)NC3CCCC3)[nH]c2c1	57979381	RDWKSHCJLHZQLI-INIZCTEOSA-N	312.417	3.660	0	50	DHAA	
CCCc1ccc(C(=O)N(CC2=CCCN(C)C2)C2CC2)cc1	67562218	HVUBIGPIKKAGDB-UHFFFAOYSA-N	312.457	3.506	0	50	DHAA	
CCC(=O)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1	67714407	HOFZILXTKDHRMP-UHFFFAOYSA-N	317.410	3.560	0	50	DHAA	
CC1(C)C[C@]1(C(=O)N1CC(c2ccccn2)C1)c1ccccc1F	72172731	ONROXULCVBMQGS-HXUWFJFHSA-N	324.399	3.514	0	50	DHAA	
CSc1cccc(NC(=O)N(C)CCN(C)C2CCCC2)c1	96132773	ULUMOGNDTKLDFH-UHFFFAOYSA-N	321.490	3.747	0	50	DHAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N(Cc1cccnc1)Cc1ccco1	110567801	MWEIOPKUVVZHPT-QILLFSRXSA-N	310.397	3.640	0	50	DHAA	
CC(C)[C@@H]1CN(C(=O)Nc2nc3ccccc3s2)CCS1	174280210	VUQDBNDVYSCIDG-ZDUSSCGKSA-N	321.471	3.902	0	50	DHAA	
CC(=O)c1cc(CN2CCC[C@H]2c2nc(C3CC3)no2)cs1	215969968	BFPVQSPPUBNRPY-ZDUSSCGKSA-N	317.414	3.548	0	50	DHAA	
Cc1nc(C)c(CC(=O)N2CCc3ccc(F)cc3[C@H]2C)s1	216510375	RJJDUFOFBZRQCZ-LLVKDONJSA-N	318.417	3.587	0	50	DHAA	
O=C(c1cc2ccccc2s1)N1CCC([C@@H]2CCCN2)CC1	261971620	QBEXCIMXVHTGMV-HNNXBMFYSA-N	314.454	3.506	0	50	DHAA	
NC[C@@H]1Cc2cc(-c3cccc(OC(F)(F)F)c3)ccc2O1	299797650	NQDCTTIQSLUWFF-AWEZNQCLSA-N	309.287	3.514	0	50	DHAA	
O=Cc1c(Br)cc(F)c(F)c1N1CCCCC1	328579692	WSRYIQFBFYYSCN-UHFFFAOYSA-N	304.134	3.530	0	50	DHAA	
Cc1nccc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1	331872869	GOXLNNOGOFXCJH-AWEZNQCLSA-N	316.792	3.807	0	50	DHAA	
O=C(c1ocnc1C1CC1)N1CCC[C@@H]1/C=C/c1ccccc1	377559186	ABJNXZUNQNLBAC-YCABEKBOSA-N	308.381	3.870	0	50	DHAA	
CCC[C@@H]1CCCN1C(=O)c1ccc(-c2cc(N)ccn2)cc1	426359997	UPGFXDLMLVOWIR-QGZVFWFLSA-N	309.413	3.736	0	50	DHAA	
Cc1cc(C)n(-c2ccc(CN[C@H](C)C(C)(C)C(F)F)cn2)n1	657841771	RNXWCJMKCNBPAN-CYBMUJFWSA-N	322.403	3.654	0	50	DHAA	
CN(CCN1C[C@@H]2CC[C@H]1C2)Cc1ccccc1C(F)(F)F	1076023617	TXZLNQVAFTUHKO-HIFRSBDPSA-N	312.379	3.622	0	50	DHAA	
COc1ccccc1CN(Cc1cnc(C)cn1)C1CCCC1	1506422018	ZJBRQVVMAWAHAA-UHFFFAOYSA-N	311.429	3.738	0	50	DHAA	
Cc1cc(C)nc(N[C@H](C)c2cnn(-c3ccc(F)cc3)c2)n1	1529146033	VCMVODOCNPEWML-CYBMUJFWSA-N	311.364	3.591	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2cccc3c2ccn3C)c1C	1529189541	QWBWGAVWWTXZKH-UHFFFAOYSA-N	310.401	3.654	0	50	DHAA	
Cc1ncsc1-c1noc([C@H](C)Oc2ccc(Cl)nc2)n1	1875317152	PLWWLOYUDNTAIE-QMMMGPOBSA-N	322.777	3.690	0	50	DHAA	
Cc1nc(C)n([C@@H](Oc2ccc(Cl)cc2)[C@H](O)C(C)(C)C)n1	2049513541	XHGUARQXPWCCJY-GJZGRUSLSA-N	323.824	3.533	0	50	DHAA	
c1ccc(-c2csc(CN3CC[C@@H](c4cnn[nH]4)C3)c2)cc1	2325775455	MMSALGCPMQRSLG-CQSZACIVSA-N	310.426	3.523	0	50	DHAA	
CC1(C)CC[C@H](N[C@@H]2CCCOC23CCOCC3)c2ccoc21	2325783775	ZZTWKYPVGYZGPI-JKSUJKDBSA-N	319.445	3.710	0	50	DHAA	
COC(=O)c1ccc(-c2ncc(-c3ccc(N(C)C)cc3)o2)cc1	175470	YVOKOKZJJVHYDT-UHFFFAOYSA-N	322.364	3.861	0	50	DHAA	
COc1ccc(CC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1	201797	GBRCEHJRYNZBFN-DNVCBOLYSA-N	301.430	3.665	0	50	DHAA	biogenic
Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1	458186	UKZFUQTWSLKHHF-UHFFFAOYSA-N	303.745	3.672	0	50	DHAA	
CCSc1nc(N)c2c3c(sc2n1)CO[C@](C)(CC)C3	500852	QBEWKLTVVRNRNS-CQSZACIVSA-N	309.460	3.627	0	50	DHAA	
Clc1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1	526970	AWYNYFNDXNGDOI-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2ccccc2OC(F)F)c1C	528251	CJJUATHDQZEGJM-UHFFFAOYSA-N	321.323	3.922	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)Nc1cccc2ncccc12	556571	XAKCYVHOTBFFLY-UHFFFAOYSA-N	312.756	3.906	0	50	DHAA	
Cn1ncc(Cl)c1C(=O)Nc1ccc(Cl)c(Cl)c1	614304	HRIRPXAVDISEAT-UHFFFAOYSA-N	304.564	3.633	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CCCc2ccccc21	614621	FDBSGTOODAXOCH-UHFFFAOYSA-N	304.349	3.935	0	50	DHAA	
CCc1cccc(NC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c1	621413	DUZOPRVSMWFSHA-GOSISDBHSA-N	324.424	3.642	0	50	DHAA	
CCCN1CCC(N2CC=C(c3ccc(F)cc3)CC2)CC1	757235	RRIKHTKNEXBMNL-UHFFFAOYSA-N	302.437	3.789	0	50	DHAA	
COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O	4468952	YKPUWZUDDOIDPM-VURMDHGXSA-N	305.418	3.790	0	50	DHAA	world
Cc1cccc(-c2noc(CNC(=O)CCC3CCCC3)n2)c1	4513126	UMOKXGTZDMSDRU-UHFFFAOYSA-N	313.401	3.632	0	50	DHAA	
COc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1	8974635	DOYUWATXTKSQJR-UHFFFAOYSA-N	312.394	3.876	0	50	DHAA	
O=C1C[C@@H](c2ccco2)Cc2nc(Nc3ccccc3)ncc21	10156562	JKBFFEYNOYPCAH-LBPRGKRZSA-N	305.337	3.726	0	50	DHAA	
COc1ccc(OC[C@H](C)NC(=O)c2ccccc2Cl)cc1	10542492	YQVXKPMXUIZBPS-LBPRGKRZSA-N	319.788	3.546	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1	12138340	DUUIOCBYDVUPHI-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1	12402881	MXYYHEJTMJMGSX-UHFFFAOYSA-N	312.394	3.539	0	50	DHAA	
Cc1cccc(C(=O)N2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)n1	12449310	WZTGQHZBXDGZOX-GOSISDBHSA-N	323.440	3.724	0	50	DHAA	
CC(=O)c1cc2c(cc1O)[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2	15252722	SAGXNMAORPXGSC-YTQUADARSA-N	316.397	3.690	0	50	DHAA	biogenic
CCC(=O)Nc1ccc(C)c(NC(=O)c2ccc(C)nc2C)c1	55384629	KKNDOCGJJXKHQO-UHFFFAOYSA-N	311.385	3.608	0	50	DHAA	
Cc1ccccc1-c1cc(O)c2c(c1)CN(CCCF)CCO2	67741683	KFKNJMLWMONSHA-UHFFFAOYSA-N	315.388	3.922	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2nc3ccccc3[nH]2)cs1	77424240	TUFDPTZCHLLPRX-UHFFFAOYSA-N	300.431	3.775	0	50	DHAA	
Cc1cc(CNC(=O)[C@]2(c3ccc(F)cc3)CC2(C)C)ccn1	92061516	XJFBLYBXVKHSJS-LJQANCHMSA-N	312.388	3.513	0	50	DHAA	
CC(C)c1nnc(NC(=O)[C@@H]2C[C@]23CCc2ccccc23)s1	175215081	QHTCIJMKHJOBST-GUYCJALGSA-N	313.426	3.504	0	50	DHAA	
Cc1nc(C)c(C(=O)N(Cc2ccsc2)c2cccnc2)o1	193509392	KMGMDPFVPOHKOX-UHFFFAOYSA-N	313.382	3.595	0	50	DHAA	
c1ccc(COc2ccccc2-c2ncnc3nc[nH]c23)cc1	200490706	VCESDRMQAQINJY-UHFFFAOYSA-N	302.337	3.599	0	50	DHAA	
CC(C)CN1CCC(CN(C)C(=O)c2cccn2C(C)C)CC1	222812935	IEBQBOXYFSEFCZ-UHFFFAOYSA-N	319.493	3.509	0	50	DHAA	
CC(C)(O)c1nc(-c2ccccc2OCc2ccccc2)no1	253429491	HHBGHGVVKGZICX-UHFFFAOYSA-N	310.353	3.543	0	50	DHAA	
CC(C)N(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl	263622705	ACMXIJPBVMETTH-UHFFFAOYSA-N	310.246	3.801	0	50	DHAA	
COC1(c2nc(-c3c(C)nc4sccn34)no2)CCCCC1	288981704	FPQSXATUTUFCAH-UHFFFAOYSA-N	318.402	3.560	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2C[C@@H]2c2ccco2)n1	299739315	NGOFLATUCIXPTA-FMSGJZPZSA-N	302.374	3.852	0	50	DHAA	
COc1cc(CNC2CCCC2)ccc1OC[C@@H]1CCCCO1	299778250	IRGXRMGGZYEQGR-KRWDZBQOSA-N	319.445	3.675	0	50	DHAA	
COc1ccccc1C1CC(N[C@@H](C)c2cccc(CO)c2)C1	367755021	RWOPLYRELMAWNW-NNGSBXSVSA-N	311.425	3.784	0	50	DHAA	
O=C(CCc1cccnc1)Nc1ccccc1CN1CCCCC1	828075044	CCLDFJJMSXDBMW-UHFFFAOYSA-N	323.440	3.639	0	50	DHAA	
O=C(NCCN1CCCCCC1)c1ccc(-c2ccccc2)cc1	914740383	BHEUTBWMGXXCQG-UHFFFAOYSA-N	322.452	3.959	0	50	DHAA	
CCN1CC[C@H](Nc2cc(C)c3ccc(SC)cc3n2)C1	1506411315	YEDNEBFQLJLNCR-ZDUSSCGKSA-N	301.459	3.771	0	50	DHAA	
COc1ccc(CSC[C@H]2CC[C@@]3(C2)CC3(F)F)nn1	2325777222	MWBQOENXXJYORQ-GXFFZTMASA-N	300.374	3.544	0	50	DHAA	
C[C@@H]1CC[C@H](NC(=O)N[C@@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@@H]2C4)C[C@H]1C	2325879959	NOXHYQYWVFTGEN-WMNPTFAHSA-N	304.478	3.935	0	50	DHAA	
CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(F)cc1)C2	110862	PPOYPNYEZKRGHA-LBPRGKRZSA-N	315.344	3.552	0	50	DHAA	aggregator
COc1ccc(CC(=O)NCC2(c3ccccc3)CCCC2)cc1	168974	BALSIKGNZVYMFL-UHFFFAOYSA-N	323.436	3.866	0	50	DHAA	
Cc1ccc(C)c(NC(=O)c2cncc(Br)c2)c1	362437	SFBPKLWZAYCLKO-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
COc1ccc([C@@H]2NN=C(Cc3ccccc3)S2)cc1OC	366927	YIOBIPLEMUXSME-QGZVFWFLSA-N	314.410	3.595	0	50	DHAA	
CC(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F	455692	CVJYVOXPTJLFNP-UHFFFAOYSA-N	304.337	3.565	0	50	DHAA	
CCOc1cc(C=O)c(Br)cc1OC1CCCC1	463509	XHRKGYTZPJQOLT-UHFFFAOYSA-N	313.191	3.982	0	50	DHAA	
Cc1nc(NC(=O)c2cccc(F)c2)ccc1Br	515035	IQIMHFDEWYZLGQ-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)c1csc2c1CCCC2	999754	XYSNKTCPKBYIHG-UHFFFAOYSA-N	303.402	3.739	0	50	DHAA	
CO[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccccc1	1095615	MDBYEINLRZQYLP-GOSISDBHSA-N	311.425	3.988	0	50	DHAA	
CN(CC(F)(F)C(F)F)[S@](=O)c1ccc2ccccc2c1	1185614	XCGLRDVDSDSYAV-NRFANRHFSA-N	319.323	3.695	0	50	DHAA	
O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC1	2380394	UCIYNHANRHIVCN-UHFFFAOYSA-N	319.364	3.640	0	50	DHAA	
COc1ccc(OCCOc2ccccc2OC(C)C)cc1	2984877	CMBXJGNCAWVTGD-UHFFFAOYSA-N	302.370	3.940	0	50	DHAA	
O=C1C=C(N2CCCC[C@H]2c2cccnc2)C2(CCCCC2)O1	3999506	NVFHQMKDKYZVJZ-INIZCTEOSA-N	312.413	3.752	0	50	DHAA	biogenic
Cc1ccccc1N1CCN(C(=O)CCC2CCCC2)CC1	16580709	OYXWCCMVZKTWLL-UHFFFAOYSA-N	300.446	3.614	0	50	DHAA	
CCC(C)(C)C(=O)N1CCC(C(=O)NC2CCCCCC2)CC1	39404077	JAZOWWFLUNQEQE-UHFFFAOYSA-N	322.493	3.500	0	50	DHAA	
O=C(Nc1ccc2[nH]c([C@@H]3CCCO3)nc2c1)C1CCCCC1	44920552	YRJWLPIVONMWRS-INIZCTEOSA-N	313.401	3.933	0	50	DHAA	
Fc1ccccc1N1CCN(Cc2ccccc2Cl)CC1	55543285	YDLMKPHKCINHJR-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
CCCC(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1	57291750	ORGBCXGPBDUFJH-UHFFFAOYSA-N	308.381	3.628	0	50	DHAA	
COc1cc(CNC(=O)Nc2ccccc2)ccc1OC(C)C	65362543	OWZPKUWTMJZHHH-UHFFFAOYSA-N	314.385	3.804	0	50	DHAA	
Cc1cc(N[C@H](C)Cc2ccccn2)nc(-c2ccccc2)n1	65404231	CYSQVMRGCVGIKN-CQSZACIVSA-N	304.397	3.890	0	50	DHAA	
O=C(c1ccncc1)N1CCC[C@H](CCc2ccc(F)cc2)C1	71758802	PWWNDVRWFWXSFF-MRXNPFEDSA-N	312.388	3.706	0	50	DHAA	
COc1cncc(-c2cc(NC3CCCC3)nc3[nH]ccc23)c1	72419448	DXHOHOSHTAUDMT-UHFFFAOYSA-N	308.385	3.988	0	50	DHAA	
CCc1n[nH]c(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1C	77408455	UMAPVVFDNMWHKW-MRXNPFEDSA-N	315.392	3.787	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)c2ccc(F)cc2n1	82107575	LEZKMIMCYYAGRQ-OKILXGFUSA-N	310.372	3.721	0	50	DHAA	
O=C(c1ccccc1)[C@@H]1CCC[C@@H](C(=O)c2ccccc2)C1=O	100661320	RVBGQHCKEMNVJQ-IRXDYDNUSA-N	306.361	3.738	0	50	DHAA	
Cc1ccc2cc(C(=O)N3CCCC[C@@H]3c3cn[nH]c3)ccc2n1	161953808	OKSLFPREDXVSDY-GOSISDBHSA-N	320.396	3.634	0	50	DHAA	
CCO[C@H]1C[C@@H](N(C)C(=O)c2cc3ccc(C)cc3[nH]2)C1(C)C	170636998	DYYQGJMCICNZMC-SJORKVTESA-N	314.429	3.752	0	50	DHAA	
Cc1ccc(C)n1CCC(=O)N1CCc2[nH]c3ccccc3c2C1	263586258	RUOFEWUQECJKDW-UHFFFAOYSA-N	321.424	3.561	0	50	DHAA	biogenic
CC[C@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(OC)cc1	278552744	VXQADLGGLFXVBG-ZWKOTPCHSA-N	303.377	3.609	0	50	DHAA	
O=[N+]1C(c2cccc(C(F)(F)F)c2)=CN(O)[C@@H]2CCCC[C@@H]21	334157313	IQSMOYZICQIYJL-OLZOCXBDSA-N	313.299	3.799	0	50	DHAA	
Cn1ncc(NC(=O)N2CCC3(CCCC3)C2)c1-c1ccccc1	376780034	VHMSQEZBOSFLBC-UHFFFAOYSA-N	324.428	3.885	0	50	DHAA	
O=C(c1cccc(-c2cccc(F)c2)c1)N1CCSCC1	826621400	ZHIPETOLSWMEEU-UHFFFAOYSA-N	301.386	3.682	0	50	DHAA	
CC(C)Cc1cc(CNCc2ccc(-c3cc[nH]n3)s2)on1	952872260	MCAKRVFTKNZNMA-UHFFFAOYSA-N	316.430	3.615	0	50	DHAA	
CCN1CCCC[C@@H]1CNCc1ccc(-c2cccnc2)cc1	1506396763	FYCUVERYWBAIAJ-HXUWFJFHSA-N	309.457	3.713	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2ccc3scnc3c2)c1C	1529118287	JBEOYTIBXDNYQF-UHFFFAOYSA-N	314.414	3.772	0	50	DHAA	
Cc1ccc2c(C)cc(NCCC(=O)N3CCCC3)nc2c1C	1704343404	BTSSMMHLNKPKKJ-UHFFFAOYSA-N	311.429	3.584	0	50	DHAA	
Brc1cncc(/C=C/c2ccc3ncccc3n2)c1	2325854569	KMWXQZMDUZTZHU-ONEGZZNKSA-N	312.170	3.958	0	50	DHAA	
CC(C)(C)Oc1cccc(COC(=O)c2ccc3cncn3c2)c1	2325855778	OKUVLPLUOLCJPT-UHFFFAOYSA-N	324.380	3.869	0	50	DHAA	
Fc1cccc(C[C@@H]2CCCN2Cc2cccc3cncn23)c1	2325858278	GPQOUDZENHBBCK-KRWDZBQOSA-N	309.388	3.681	0	50	DHAA	
CCc1nn2cc(-c3ccc(Br)cc3)nc2s1	86365	MQVVYOBJKMZOEB-UHFFFAOYSA-N	308.204	3.783	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	146053	QQIMQJHQYUYJAM-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
Nc1ccc2nc(SCC(=O)Nc3ccccc3)sc2c1	184017	AEQHJZIQLQCJND-UHFFFAOYSA-N	315.423	3.609	0	50	DHAA	
Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1	387192	DORYIKUGPSJBHZ-UHFFFAOYSA-N	324.405	3.858	0	50	DHAA	
CC(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)s1	1394934	OEYIPARQAKNVAC-UHFFFAOYSA-N	320.845	3.931	0	50	DHAA	
O=[S@](CCc1ccncc1)[C@H]1Cc2cccc3cccc1c23	3152580	AAUPUJSPIRSNRX-AVRDEDQJSA-N	307.418	3.823	0	50	DHAA	
Cc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@@H]32)cc1	6721906	CMQKORYZVNPMIX-QUCCMNQESA-N	320.436	3.752	0	50	DHAA	biogenic
O=S(=O)(Nc1ccc(Cl)cc1F)c1cc(F)ccc1F	6741648	FTCLOYIHDFFOAN-UHFFFAOYSA-N	321.707	3.558	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2ccccc2N2CCCC2)c1C	7107142	VNJONAIDPJDYGM-UHFFFAOYSA-N	324.424	3.921	0	50	DHAA	
COCCN(C)C(=O)C[C@@H](c1ccccc1)c1ccccc1C	11816270	QHFGRKFYKWAUQW-IBGZPJMESA-N	311.425	3.622	0	50	DHAA	
COc1ccccc1-c1cc2nc(C)cc(NCC(C)C)n2n1	15670927	GZNNYHCMCPKXSR-UHFFFAOYSA-N	310.401	3.781	0	50	DHAA	
CC[C@H](C)c1ccccc1OCC(=O)N(C)Cc1ccco1	49824118	GVIASZLJIIBZOL-AWEZNQCLSA-N	301.386	3.831	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3cc(O)ccc3OC)n2)cc1	65405796	NMZKKVGGSJGKSI-UHFFFAOYSA-N	310.353	3.857	0	50	DHAA	
Cc1cc2c(cc1-c1nccn1CCCc1ccco1)OCO2	77470865	VFGYRNHGXLZXGX-UHFFFAOYSA-N	310.353	3.813	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2ccc3ccccc3c2)CC[C@@]1(O)C1CC1	91486285	LZRZRCQOICKNJS-VLIAUNLRSA-N	324.424	3.855	0	50	DHAA	
CCN(C(=O)Nc1ccnn1[C@H](C)c1ccccc1)C(C)C	95519064	PJEDYFBWGBBMMN-CQSZACIVSA-N	300.406	3.755	0	50	DHAA	
CN(C)c1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(F)c1	120654969	DIQKKYOGRBKPAM-UHFFFAOYSA-N	324.359	3.534	0	50	DHAA	
C[C@@H]1CN(Cc2csc(C3CC3)n2)c2ccccc2NC1=O	136450138	OOPBKRUEBAQHLF-LLVKDONJSA-N	313.426	3.615	0	50	DHAA	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1[C@H](C)c1ccc(F)cc1F	247927963	JBTLARYYYPTLPW-NXOUGTEYSA-N	322.399	3.501	0	50	DHAA	
Cc1nnsc1CN(C)Cc1cc(C2CCCCC2)no1	252478192	AFIOXYPNKLVZHA-UHFFFAOYSA-N	306.435	3.514	0	50	DHAA	
Cc1cc(NC(=O)N2CCC[C@H](c3cc(F)ccc3F)C2)on1	252504775	VKYQLKVXVMLSRM-NSHDSACASA-N	321.327	3.673	0	50	DHAA	
C[C@H](CN1CCCC[C@@H]1C(=O)O)c1ccc(C(F)(F)F)cc1	263441731	WSHSISSKBSVSLU-BXUZGUMPSA-N	315.335	3.748	0	50	DHAA	
CC[C@H]1CCC[C@H](NC[C@@H]2CCN(C)[C@H]2c2cccnc2)C1	328623641	CAFIXMRESVDRQY-WNHJNPCNSA-N	301.478	3.633	0	50	DHAA	
CCc1c(-c2csc(-c3cc[nH]n3)n2)[nH]c(C)c1C(C)=O	338113901	UYACFZDALZVGCF-UHFFFAOYSA-N	300.387	3.602	0	50	DHAA	
Cc1nc(N[C@H](C)c2ccc(F)cc2Cl)c2cnn(C)c2n1	450554563	KUENJWNGIMLQTP-MRVPVSSYSA-N	319.771	3.637	0	50	DHAA	
CC1=C(c2ccccc2)[C@H]1C(=O)NCCCn1ccnc1C(C)C	827688891	DEBATZRPVARQSK-SFHVURJKSA-N	323.440	3.616	0	50	DHAA	
CCC[C@H]1CN(C(=O)Nc2cccc(SC)c2)C[C@@H]1N(C)C	1565526127	BDNWENCJNUEFFW-BBRMVZONSA-N	321.490	3.603	0	50	DHAA	
COc1ccc(C(=O)N[C@@H](C)c2nccs2)cc1C1CC1	1615049218	IEIYHARCQKLWMH-JTQLQIEISA-N	302.399	3.520	0	50	DHAA	
C[C@H](C[C@H]1CCOC1)Sc1nnc(-c2ccc(F)cc2)n1C	1775997670	JJIYUHJDOIVURJ-VXGBXAGGSA-N	321.421	3.528	0	50	DHAA	
CCn1cc(-n2ccnc2-c2c(Cl)ccc(C)c2F)cn1	1857691110	ZEWYIYHZOIRBGF-UHFFFAOYSA-N	304.756	3.857	0	50	DHAA	
CCc1nc(C)c(C(=O)N[C@H](C)c2coc3c(F)cccc23)o1	1875297098	CFLNVHDTCJWYPK-SECBINFHSA-N	316.332	3.922	0	50	DHAA	
CC(C)CC1CN(c2nc(-c3cccnc3)nc3c2CCC3)C1	1875339753	WWUQLSMMDYTFEK-UHFFFAOYSA-N	308.429	3.510	0	50	DHAA	
Cn1cc([C@@H]2CCN(CCc3nccs3)C2)c2ccccc21	2325771849	VVRVXRITYQQZQE-CQSZACIVSA-N	311.454	3.667	0	50	DHAA	
O[C@@H]1CCCc2c(NCCc3ccc4[nH]ccc4c3)ccnc21	2325826443	BHZDPNQOVWDZJL-GOSISDBHSA-N	307.397	3.587	0	50	DHAA	
CCc1c(C(=O)Nc2cc(CC(C)C)nn2C)csc1C	2325840845	SXTFQRFMXPUVEG-UHFFFAOYSA-N	305.447	3.803	0	50	DHAA	
C[C@H](NC(=O)c1ccccc1)c1ccc(Br)cc1	295659	JUZJTECMEVYXOJ-NSHDSACASA-N	304.187	3.940	0	50	DHAA	
CCCc1c(C)nc2ccc(OC)cc2c1SCC(=O)O	366780	WEZPCVGNHNLGIM-UHFFFAOYSA-N	305.399	3.681	0	50	DHAA	
C[C@@H]1CN(C(=O)c2sc3ccccc3c2Cl)C[C@@H](C)O1	464122	LJXMGMZOYDGWON-NXEZZACHSA-N	309.818	3.804	0	50	DHAA	
CC[C@@H](C(=O)Nc1nnc(-c2ccncc2)s1)c1ccccc1	1053418	AADQDOVXNOIIGA-CQSZACIVSA-N	324.409	3.732	0	50	DHAA	
CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C)cc1	1085200	TYGPEXZRJYGQCT-XIRDDKMYSA-N	315.413	3.858	0	50	DHAA	
CCOc1ccc(C(=O)Nc2nc(C)cs2)c(OCC)c1	6731710	ISGFRZMYEGAQPW-UHFFFAOYSA-N	306.387	3.501	0	50	DHAA	
CCCc1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccccc1	12274050	KATNZUIBSLXOMP-UHFFFAOYSA-N	324.359	3.611	0	50	DHAA	
Cc1ccc(CN[C@@H]2CCCN(Cc3ccccc3F)C2)s1	19642753	VEEYFFKSOWUCFH-MRXNPFEDSA-N	318.461	3.950	0	50	DHAA	
CC(=O)c1cccc(NC(=O)Cn2ccc3ccc(F)cc32)c1	20714635	QUIOPTBIHKDCLG-UHFFFAOYSA-N	310.328	3.622	0	50	DHAA	
CCC(CC)(CC)NC(=O)C1CCN(Cc2ccccc2)CC1	72437294	YQWXLZTTWIHCPW-UHFFFAOYSA-N	316.489	3.984	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1c[nH]nc1-c1cccc(F)c1	91943585	STHNKKCACPJZCX-OAHLLOKOSA-N	313.376	3.787	0	50	DHAA	
CC(C)c1cc(CN2C[C@](C)(c3ccccc3)CCC2=O)no1	92097356	VPJMTDZMYAPNOS-LJQANCHMSA-N	312.413	3.878	0	50	DHAA	
CNC(=O)[C@@H]1CCCCN1Cc1ccc(C2CCCCC2)s1	97475124	YEWCGULFWNGALF-INIZCTEOSA-N	320.502	3.896	0	50	DHAA	
CCN(CC)CCCSc1nnc(-c2ccccc2)n1CC	170605480	UHIMTHWFPARWTM-UHFFFAOYSA-N	318.490	3.789	0	50	DHAA	
Cc1cc(C)cc(NC(=O)CC(=O)Nc2cc(C)cc(C)c2)c1	198794088	YXBMDTQYWJOHCQ-UHFFFAOYSA-N	310.397	3.888	0	50	DHAA	
FC(F)(F)CCc1ccnc(N[C@H]2C[C@@H]2c2ccccc2)n1	216525225	XXSMCMJUPVRYTF-KGLIPLIRSA-N	307.319	3.940	0	50	DHAA	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]2CCCC[C@@H]21	225543063	JYEILEJMIXTJDS-GJZGRUSLSA-N	317.477	3.903	0	50	DHAA	
CCCC[C@H](C)C(=O)Nc1ccc(F)cc1-c1nnc(C)o1	241132913	JNCLFLQHXAYPQM-JTQLQIEISA-N	305.353	3.949	0	50	DHAA	
CCC[C@@H]1C[C@@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O	262961655	NUAKYFFJFZKNJJ-ACJLOTCBSA-N	323.392	3.970	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)nc1)[C@@H]1[C@H]2Cc3ccccc3[C@H]21	626300168	PLDKWZIDWGLBDI-NWANDNLSSA-N	318.298	3.625	0	50	DHAA	
CC[C@H]1CN(Cc2ncccc2C(=O)O)CC[C@@H]1c1ccccc1	652439714	XBFKMXUCURZXNO-RDJZCZTQSA-N	324.424	3.796	0	50	DHAA	
COCCC1(c2noc(-c3nncc4ccccc34)n2)CCCC1	904097402	YAKCKSIKBJDJSB-UHFFFAOYSA-N	324.384	3.528	0	50	DHAA	
Cc1cnn(C)c1NC(=O)N1CC2(CC=CC2)[C@H]1c1ccccc1	931894264	MALMOGSWHNSXKS-MRXNPFEDSA-N	322.412	3.654	0	50	DHAA	
CC(=O)c1cnc(NCCCSC2CCCCC2)nc1C	1772702454	SDMYYZITICMKEP-UHFFFAOYSA-N	307.463	3.856	0	50	DHAA	
CN1CCC[C@@H]1CCn1ccnc1-c1cccc2cnccc12	1857693420	WJVCEDMHUNXRTL-MRXNPFEDSA-N	306.413	3.583	0	50	DHAA	
CC[C@@H](c1nc[nH]n1)N1CC[C@](C)(c2ccc(Cl)cc2)C1	2325778538	DAMJHQFIPZXZTK-HOCLYGCPSA-N	304.825	3.573	0	50	DHAA	
CN(C)c1ccncc1NCc1ccc(-c2ccsc2)nc1	2325858781	ADVAKVHDBXHBLH-UHFFFAOYSA-N	310.426	3.883	0	50	DHAA	
Cc1cccnc1-n1c(-c2ccccc2)nc2ccccc2c1=O	144050	OLYZPTADANYRLL-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
O=C(NC1CCCCC1)N1CCN(c2cccc(Cl)c2)CC1	253801	MFASZCVJPNIPFZ-UHFFFAOYSA-N	321.852	3.504	0	50	DHAA	
CN(C(=S)NC(=O)c1ccccc1Cl)C1CCCCC1	359187	ITHLKJCHASOJSY-UHFFFAOYSA-N	310.850	3.619	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1	520126	MXWOBTZKNKVURA-UHFFFAOYSA-N	311.341	3.981	0	50	DHAA	
CCn1ccc(CNC(=O)Nc2ccc(Cl)cc2Cl)n1	611254	KHXZTQDURPIJRO-UHFFFAOYSA-N	313.188	3.532	0	50	DHAA	
Cc1ccc(N2C(=O)S[C@@H](Nc3ccccc3C)C2=O)cc1	1009514	RYTZMIGSYJXNJI-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
CSc1ccccc1C(=O)NCCOc1cccc(C)c1	2999335	RATAMIMJLWWYDU-UHFFFAOYSA-N	301.411	3.526	0	50	DHAA	
Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12	3003054	HPJJHZXDHSBDSM-UHFFFAOYSA-N	313.401	3.836	0	50	DHAA	
C[C@@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=O)Nc1ccc3nccnc3c1)C2	4974119	BRRNWAADRHLVQX-IPYPFGDCSA-N	324.428	3.918	0	50	DHAA	
O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCC[C@H]1C(=O)O	4990577	SUEJGYILKDAFBF-VHSXEESVSA-N	316.184	3.823	0	50	DHAA	
Cc1cc(OC(C)(C)C(=O)Nc2cccnc2)ccc1Cl	6613143	KXAMJKVGTDBUPW-UHFFFAOYSA-N	304.777	3.840	0	50	DHAA	
COc1ccc(NC(=S)NC2CCCCCC2)c(OC)c1	8830283	JTWHJKXXRYHBMC-UHFFFAOYSA-N	308.447	3.713	0	50	DHAA	
CC(C)(C)CN1CCC2(CC1)C[C@H]2C(=O)NCc1cccs1	12155597	HZINEHSMKSTCFP-HNNXBMFYSA-N	320.502	3.513	0	50	DHAA	
O=C(NC[C@@H]1CCCN(C2CCCCC2)C1)c1ccc(F)cc1	12458815	GEHXVKCRMFFFPT-HNNXBMFYSA-N	318.436	3.600	0	50	DHAA	
CSc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O	13427603	SMKCSAZTWGTXAA-BETUJISGSA-N	301.411	3.644	0	50	DHAA	
O=C(C[C@@H](c1cccc(O)c1)c1ccccc1Cl)NC1CC1	15067335	HSUADIISQDMVSI-INIZCTEOSA-N	315.800	3.846	0	50	DHAA	
Cc1ccc(Nc2ccc(NC(=O)c3ccccc3F)cc2)nn1	35597943	FTJZDVQXMONOLW-UHFFFAOYSA-N	322.343	3.920	0	50	DHAA	
Cc1ccc(CN(C(=O)c2cc(N)ccn2)C2CCCC2)s1	55402544	VLSBDCAZOYSNLD-UHFFFAOYSA-N	315.442	3.619	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2cc(CC(C)C)no2)cc1F	92062287	JUDCJNLJBOKKKB-NSHDSACASA-N	320.364	3.512	0	50	DHAA	
CC(C)n1ccnc1[C@H]1CCCN(C(=O)CC2CCCC2)C1	95519645	IKSVIFIBTYKSOI-INIZCTEOSA-N	303.450	3.750	0	50	DHAA	
CCc1c(C)sc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c1C(=O)OC	101121970	QSTBODVXYSWBJW-GVXVVHGQSA-N	321.442	3.780	0	50	DHAA	
Cc1ccc([C@H](NCc2cc(C)n(C)n2)c2ccccc2)cc1	170046007	ZRLNWQRPQNFTFM-HXUWFJFHSA-N	305.425	3.916	0	50	DHAA	
O=C(O)[C@@H](Cc1ccccc1)NC/C=C/c1ccc(Cl)cc1	170612718	IPFSZGNIRCQDRC-BBOMDTFKSA-N	315.800	3.639	0	50	DHAA	
C[C@@H]1CCN(C(=O)Nc2ccncc2F)[C@H]1c1cccc(F)c1	184223116	XCNICYFQMBKQAJ-BDJLRTHQSA-N	317.339	3.975	0	50	DHAA	
CC(C)n1cc(CN(CCCO)Cc2ccc(Cl)cc2)cn1	215877441	DGSNJQKULOWEKA-UHFFFAOYSA-N	321.852	3.502	0	50	DHAA	
CCCN(CCOC)C(=O)c1c(-c2ccccc2)ccnc1C	216256869	ODHKXSFMFMEMDK-UHFFFAOYSA-N	312.413	3.556	0	50	DHAA	
C[C@H](CNC(=O)c1cccc(-c2ccc(F)cc2)c1)n1ccnc1	223624537	PPYBMLIFQFAROP-CQSZACIVSA-N	323.371	3.680	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@H]1C[C@H]3CC[C@H]1O3)CCCS2	225473678	CXXADYCGWRINPC-SYAUCNOPSA-N	305.443	3.532	0	50	DHAA	
C[C@H](c1ccccc1Cl)N(C(=O)[C@H]1CC[C@@H](N)C1)C1CC1	237434719	XCXBACQGNHRYGS-FRRDWIJNSA-N	306.837	3.519	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCCN2)[C@H]1CCOc2ccccc21	238002549	OAYQDEFRWSOYDQ-INIZCTEOSA-N	308.381	3.550	0	50	DHAA	
O=C(O)c1ccc(CN2CCCC[C@@H]2c2nccs2)cc1	263580254	VSTKDVVBVNFOOP-CQSZACIVSA-N	302.399	3.569	0	50	DHAA	
Cc1ccsc1[C@@H]1C[C@H]1C(=O)Nc1cnc2onc(C)c2c1	269719966	PXRTWUPIHOZJJE-CHWSQXEVSA-N	313.382	3.643	0	50	DHAA	
CC1(C)CCN(C(=O)Nc2ncc(C3CCOCC3)s2)CC1	333633830	HVYKHPYPLXRUBA-UHFFFAOYSA-N	323.462	3.691	0	50	DHAA	
Cc1ccc2c(C)cc(N3CC[C@H](c4nc(C)no4)C3)nc2c1	333726736	SOAKWLWNBZQKHS-AWEZNQCLSA-N	308.385	3.537	0	50	DHAA	
Cc1cc(C)n(-c2ccc(CN[C@@H](C)C(C)(C)C(F)F)cn2)n1	657841772	RNXWCJMKCNBPAN-ZDUSSCGKSA-N	322.403	3.654	0	50	DHAA	
Cc1cccc(-c2nnc([C@H](C)N(C)Cc3cccnc3)o2)c1	768660305	RZXZVVQORYDZOP-AWEZNQCLSA-N	308.385	3.633	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cccnc1F	843689633	XVGMDGMLFKZGGZ-VNHYZAJKSA-N	308.397	3.637	0	50	DHAA	
Cc1ncn(CCNc2ccc3cc(Cl)ccc3n2)c1C	1506408022	BBXRIXXURFLBGD-UHFFFAOYSA-N	300.793	3.814	0	50	DHAA	
Cc1ccc(N2CCC(NC[C@H](O)c3ccccc3C)CC2)cc1	1506418210	FRRONCLHJJGGBQ-NRFANRHFSA-N	324.468	3.595	0	50	DHAA	
C[C@@H](NC(=O)/C=C/c1cncs1)[C@@H]1CCCc2ccccc21	2325748865	CPTUCXKSPRCDSV-IJAHNMCUSA-N	312.438	3.781	0	50	DHAA	
O=C(O[C@H]1CCCCC1=O)c1cc(Cl)cc2ccncc12	2325781025	DGPQVXGKPOYXLR-HNNXBMFYSA-N	303.745	3.557	0	50	DHAA	
O=C(NCC1CC(C(F)(F)F)C1)c1cnc2ccccc2c1	2325782883	LVVPOBCSLAPYGB-UHFFFAOYSA-N	308.303	3.553	0	50	DHAA	
CN(Cc1ccc(C2CC2)cc1)C1=NC[C@H](c2ccccc2)N1	2325863493	LPHBUUDXNWYKJA-LJQANCHMSA-N	305.425	3.696	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccc(Cl)c1Cl	294159	YWMOHGQQVHRBJF-BDAKNGLRSA-N	316.184	3.823	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)NC1CCCCCC1	308563	CXWWZZYIIFMBEN-UHFFFAOYSA-N	312.413	3.601	0	50	DHAA	
O=C(CCC1CCCCC1)Nc1nnc(C(F)(F)F)s1	2833309	HWIMODKVMSKQCB-UHFFFAOYSA-N	307.341	3.856	0	50	DHAA	
CCn1c(=S)[nH]c2scc(-c3ccc(OC)cc3)c2c1=O	4095359	ILANWKZKMYHAAB-UHFFFAOYSA-N	318.423	3.816	0	50	DHAA	
O=Cc1cc(Cl)c(=O)n(Cc2ccc(Cl)cc2Cl)c1	22995837	DPSPEWBPEIMXAC-UHFFFAOYSA-N	316.571	3.669	0	50	DHAA	
Cc1cccnc1NC(=O)Cc1csc(-c2ccccc2)n1	23114636	BQCNHRZSYGBRAK-UHFFFAOYSA-N	309.394	3.695	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2sc(Br)cc2C1	30678424	ALVKHVFHUNINLV-UHFFFAOYSA-N	318.236	3.804	0	50	DHAA	in-vitro
CC(C)(C)OC(=O)N1CCc2cc(Br)sc2C1	34925776	HKIKRUZACUCNBF-UHFFFAOYSA-N	318.236	3.804	0	50	DHAA	
CCc1cc2c(NCCOC)nc(-c3ccccc3)nc2s1	41090335	QHVDUJYZGDBMAF-UHFFFAOYSA-N	313.426	3.979	0	50	DHAA	
Cc1nc(CN2CCC[C@H](CCc3ccccc3F)C2)c[nH]1	55099338	VDIBEWOICMCGSD-OAHLLOKOSA-N	301.409	3.702	0	50	DHAA	
CCc1cc([C@@H]2CCCN2C(=O)Nc2ccc(F)cc2F)on1	64985188	SRLZZDZKUNHJNR-AWEZNQCLSA-N	321.327	3.884	0	50	DHAA	
CN(Cc1ncccc1C(=O)O)C[C@@]1(c2ccccc2)CC1(C)C	65410822	CGXRFPYLRJGRTK-HXUWFJFHSA-N	324.424	3.580	0	50	DHAA	
Cc1ccccc1-c1nccn1CCc1n[nH]c2c1CCCC2	67741745	GMTFVSXQMXCWFW-UHFFFAOYSA-N	306.413	3.703	0	50	DHAA	
CC(C)=CCN1CCc2onc(-c3ccc(F)c(F)c3)c2C1	67821912	XWLKXKXFGVMBLS-UHFFFAOYSA-N	304.340	3.944	0	50	DHAA	
Cc1cc(C(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c2cccc(C)c2n1	82097446	GUCCTVKIYRYWQU-PMPSAXMXSA-N	306.409	3.794	0	50	DHAA	
Cc1ncsc1CN1CCC[C@H](c2cccc(C(=O)O)c2)C1	95384199	ABBMUIVGHKAWDP-HNNXBMFYSA-N	316.426	3.529	0	50	DHAA	
Cc1ccc(-c2ccc(CCc3nc([C@H]4CCOC4)no3)o2)cc1	96159817	PDUNMAXEWUEFJM-HNNXBMFYSA-N	324.380	3.927	0	50	DHAA	
COC(=O)c1ccc(CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1	100411112	RNBRWBPNWHHECS-APWZRJJASA-N	301.430	3.874	0	50	DHAA	
CN(Cc1ccccc1)C(=O)Nc1cc(Cl)cc2c1OCC2	120688956	AONYAABTPHEHGO-UHFFFAOYSA-N	316.788	3.939	0	50	DHAA	
C[C@H](Nc1ccc(NC(=O)Cc2ccn[nH]2)cc1)c1ccccc1	121438822	CHASEPWHLFUBID-AWEZNQCLSA-N	320.396	3.764	0	50	DHAA	
Cc1nccn1CCCN(C)Cc1ccccc1C(F)(F)F	124825309	DHRUOJQYDIZVPO-UHFFFAOYSA-N	311.351	3.732	0	50	DHAA	
c1cc(-c2csc(CCCN[C@@H]3CCCSC3)n2)ccn1	170074696	WJEMIVREUYXVTL-CQSZACIVSA-N	319.499	3.623	0	50	DHAA	
C[C@H](c1cccnc1)N(C)C(=O)c1ccccc1OC(F)(F)F	180178451	WSDWIJLDEINSSW-LLVKDONJSA-N	324.302	3.813	0	50	DHAA	
CC(=O)NCc1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)nc1	215504327	OKYMQQSXQVMHPZ-OAHLLOKOSA-N	323.440	3.542	0	50	DHAA	
Cc1ccccc1-c1cccc(CN2CCCC[C@H]2CC(N)=O)c1	215601592	YKAQAESAUOYTFP-IBGZPJMESA-N	322.452	3.892	0	50	DHAA	
CCOc1cc(C(=O)O)ccc1OC(=O)c1cccc(Cl)c1	216782033	DVTLKSCCJXQHRT-UHFFFAOYSA-N	320.728	3.656	0	50	DHAA	
Oc1ccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)cc1	244858532	VMXHNZZITIRHFY-VQTJNVASSA-N	314.473	3.621	0	50	DHAA	
Cc1ccc(CCNC(=O)N2CCCC[C@H]2c2nccs2)o1	426380730	ULUKDZKPGBDCEL-AWEZNQCLSA-N	319.430	3.524	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ncc[nH]1)N(C1CCC1)C1CCC1	615206254	SDPXRFBLIAQOLN-SFHVURJKSA-N	323.440	3.865	0	50	DHAA	
CC(C)c1ccc([C@@H]2CCCN2C(=O)C[C@@H](C)CC(=O)O)cc1	630300037	YAIZNIBAUUTQQL-PBHICJAKSA-N	317.429	3.974	0	50	DHAA	
COCC1(CNC2CCN(c3ccccc3Cl)CC2)CCC1	824347265	UZZWYHVUURTNBS-UHFFFAOYSA-N	322.880	3.715	0	50	DHAA	
O=C(NCC[C@@H]1CCc2ccccc21)c1cc(F)c(F)cc1F	1436553277	SNGSNLAWCKGANV-LBPRGKRZSA-N	319.326	3.954	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1c(C)oc2c1C(=O)CCC2	1506399711	CJURJUFGTREAPR-ZDUSSCGKSA-N	301.386	3.678	0	50	DHAA	
c1cc(Sc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)ccn1	1875380909	DQCIWNWBVXOJDJ-MGPUTAFESA-N	312.438	3.706	0	50	DHAA	
CC[C@H](c1nc[nH]n1)N1CC[C@@](C)(c2ccc(Cl)cc2)C1	2325778536	DAMJHQFIPZXZTK-GDBMZVCRSA-N	304.825	3.573	0	50	DHAA	
O[C@H](CN1CCCCC1)Cn1c2ccccc2c2ccccc21	61895	ZMFLEPVMDAVMIG-MRXNPFEDSA-N	308.425	3.641	0	50	DHAA	
CC(C)N(C(=O)c1ccc(C(=O)N2CCCCC2)cc1)C(C)C	296760	OYNGFKGJXLRGMR-UHFFFAOYSA-N	316.445	3.572	0	50	DHAA	
O=CN[C@@H]1CCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	468806	LKYOONUOBOXGRO-LJQANCHMSA-N	320.392	3.870	0	50	DHAA	
O=C(CCSc1ccc(Cl)cc1)NCc1cccnc1	567299	WGXKDEQJZBSIHS-UHFFFAOYSA-N	306.818	3.534	0	50	DHAA	
COc1ccc(C(=O)c2c(C(=O)O)ccc3ccccc23)cc1	1602137	HWXVPNFWOIIGGN-UHFFFAOYSA-N	306.317	3.778	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)c2cccc(C)c2OC)c1	12651478	RDMADQWKBVGHLP-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
CCc1cc(Br)ccc1NC(=O)c1c(C)noc1C	13325678	CNNIAAKVAQCKIO-UHFFFAOYSA-N	323.190	3.869	0	50	DHAA	
Cn1ccc(NC(=S)Nc2cccc(Cl)c2Cl)n1	13331955	CRTOUQFEJMSAKF-UHFFFAOYSA-N	301.202	3.536	0	50	DHAA	
Clc1ccccc1CCCN1CCN(C2CCCC2)CC1	19835523	STXGZUUWZFXOAY-UHFFFAOYSA-N	306.881	3.833	0	50	DHAA	
Fc1cnc(CN2CCC(Cc3ccccc3)CC2)c(F)c1	19838361	YBNRBQANCYKMGS-UHFFFAOYSA-N	302.368	3.815	0	50	DHAA	
Cn1c(CN2CCCC[C@@H]2CCn2ccnc2)cc2ccccc21	77287420	ROQJWZKNXGLUGI-GOSISDBHSA-N	322.456	3.820	0	50	DHAA	
O=C(c1cnc(Nc2ccccc2)nc1)N1CCCCCCC1	91663160	MQCWAXSAYSZTEI-UHFFFAOYSA-N	310.401	3.627	0	50	DHAA	
CCCN(C(=O)[C@H](c1ccc(F)cc1)N(C)C)C1CCCC1	95383353	KJCXLIMMUMVFIF-KRWDZBQOSA-N	306.425	3.610	0	50	DHAA	
Oc1ccc2cc(CN3CC[C@H](N4CCCCC4)C3)ccc2c1	97570809	WMRJFHMYFCUEBF-IBGZPJMESA-N	310.441	3.606	0	50	DHAA	
O=C(c1csc(-c2ccoc2)n1)N1CCCc2ccccc2C1	170992315	NRPKNHCWUOTFAO-UHFFFAOYSA-N	324.405	3.992	0	50	DHAA	
Cn1cncc1CN1CCc2sccc2[C@H]1c1cccs1	177237463	VZVKLYAMKQZLIL-INIZCTEOSA-N	315.467	3.691	0	50	DHAA	
COc1ccccc1-c1ccc(-c2ccc(CN(C)C)cc2)nn1	216514544	MXRQUVNXVANSEF-UHFFFAOYSA-N	319.408	3.881	0	50	DHAA	
O=C(N[C@H]1COC2(CCCC2)C1)c1ccc(C(F)(F)F)cc1	222698451	FNIHJRQLLWSVDK-CYBMUJFWSA-N	313.319	3.537	0	50	DHAA	
CCCn1c(C)nnc1SCc1c(Cl)cccc1OC	225795116	ZBKXJHADKMCMGG-UHFFFAOYSA-N	311.838	3.951	0	50	DHAA	
Cn1c(CN2CCCC[C@H]3CCCC[C@H]32)nnc1C1CCC1	252536618	IZBGVAMXFZTFDB-GDBMZVCRSA-N	302.466	3.627	0	50	DHAA	
COc1ccc(NC(=O)C[C@H](c2ccccc2)n2cccc2)cn1	253414754	YMCAPBGNKYXKQY-QGZVFWFLSA-N	321.380	3.510	0	50	DHAA	
CCN(CC(F)F)C(=O)Nc1ncc(-c2ccccc2)s1	253424714	JZBCPBVPYYRGSV-UHFFFAOYSA-N	311.357	3.929	0	50	DHAA	
CC(C)Cc1ncc(CNC[C@H]2COc3ccccc32)s1	288664240	VYUHDFCKTFUYEW-ZDUSSCGKSA-N	302.443	3.607	0	50	DHAA	
Cc1c(Cl)cccc1-n1nc(C2CC2)nc1-c1cncnc1	825591408	MPKQPKLDISMULU-UHFFFAOYSA-N	311.776	3.564	0	50	DHAA	
Cc1occc1C(=O)Nc1ccc(OC[C@@H]2CCCCO2)cc1	828196083	IYCIININNQZGJW-INIZCTEOSA-N	315.369	3.788	0	50	DHAA	
CO[C@@H](C)c1nnc(NC(=O)c2ccc(CC(C)C)cc2)s1	1529168094	XCHBPDYTENXVCM-NSHDSACASA-N	319.430	3.696	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@@H](C)[C@H]1C	1875272252	UEYUKVCLEOZKTG-WOPDTQHZSA-N	302.349	3.597	0	50	DHAA	
CO[C@@H](C)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1	2325820290	MIIOTLJPGRJODT-JTQLQIEISA-N	316.228	3.610	0	50	DHAA	
CC(C)CC[C@H](C)N1CCC[C@H](n2c(O)nc3cccnc32)C1	2325854010	KUYTWPZELIENHA-GJZGRUSLSA-N	316.449	3.599	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2ccc3ccccn23)no1	2356168509	HEHPYMBEPUFTME-INIZCTEOSA-N	309.369	3.603	0	50	DHAA	
COc1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1	137584	SEXLGZNTQKANDH-UHFFFAOYSA-N	304.777	3.713	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	469813	ZHSZPPWCEGYCBK-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
NC(=O)CCCCCCCCC[C@@H](Cc1ccccc1)C(=O)O	4190641	UMSQZSNAZSYHPJ-KRWDZBQOSA-N	319.445	3.926	0	50	DHAA	
O=C(CC12CC3CC(CC(C3)C1)C2)n1cc(Br)cn1	4650777	GHMSNCJWMMHBOP-UHFFFAOYSA-N	323.234	3.892	0	50	DHAA	
Cc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)c1ccco1	4842998	WUCXKXPCIMZUEE-UHFFFAOYSA-N	300.358	3.825	0	50	DHAA	
Cc1cccc(-c2noc(CNC(=O)c3ccc(C)cc3C)n2)c1	4852418	LGURELVSZVWTPR-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
Cc1ccccc1CN1CCC[C@](CO)(Cc2ccccc2)C1	11874165	YVQKCCVHYYRBHC-NRFANRHFSA-N	309.453	3.812	0	50	DHAA	
O=c1[nH]c(Nc2ccccc2)nc2nccc(-c3ccsc3)c12	57531139	CIOBVMOPVDIJRO-UHFFFAOYSA-N	320.377	3.790	0	50	DHAA	
CN(Cc1cnn(-c2ccccc2)c1)C[C@@H]1CCOC(C)(C)C1	72133129	LYLREBBJNLDOTL-MRXNPFEDSA-N	313.445	3.509	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)c1cc(Cl)ccc1F	82126415	VXENEFUAKOCKIG-CYBMUJFWSA-N	313.800	3.900	0	50	DHAA	
Cc1ncc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)c(C)n1	91724765	YMYBIMYXLZBRMH-GOSISDBHSA-N	323.440	3.721	0	50	DHAA	
CC(C)Cc1cc(CNC(=O)C[C@@H]2CCc3ccccc32)no1	92046681	OKGFZIYOOHHFFT-HNNXBMFYSA-N	312.413	3.609	0	50	DHAA	
COc1ccc(CN[C@@H]2CCCOc3cc4c(cc32)CCC4)cn1	121829517	NVUSHHKWOQOBLQ-GOSISDBHSA-N	324.424	3.582	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1F	137210355	GEQHWGWSTFDFEH-UHFFFAOYSA-N	321.377	3.519	0	50	DHAA	
O=c1[nH]c(CSc2nncc3ccccc23)cc2ccccc12	156851358	AFMJXAKGCSYGPF-UHFFFAOYSA-N	319.389	3.764	0	50	DHAA	
FC1(F)CN(c2cccc(Br)c2C(F)(F)F)C1	169725658	BLPJSHQLZHVWLD-UHFFFAOYSA-N	316.067	3.923	0	50	DHAA	
CCOC(=O)c1c(C)nn(-c2cc(Cl)cc(Cl)c2)c1C	169805916	BANDJCCKJCTBPK-UHFFFAOYSA-N	313.184	3.973	0	50	DHAA	
CC(C)c1nc2ccc(NC(=O)N[C@H]3CCCOC3)cc2s1	171587101	BFMCDSQXJKMCLQ-LBPRGKRZSA-N	319.430	3.720	0	50	DHAA	
CCc1ccc(CN(C)Cc2cccc(Cn3cccn3)c2)nc1	216250909	LGNWLXXJQWRSKS-UHFFFAOYSA-N	320.440	3.521	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)co1	252487990	IGKOZHNYOJVCIC-JTQLQIEISA-N	313.275	3.978	0	50	DHAA	
CO[C@](C)(c1nc(-c2ccccc2OC(F)F)no1)C1CC1	291123824	VIHVZVQKJHELGI-HNNXBMFYSA-N	310.300	3.610	0	50	DHAA	
Cc1cc([C@H]2CN(c3nc4ccccc4[nH]3)CCO2)ccc1F	301910298	SCKWSLBONTYGEA-QGZVFWFLSA-N	311.360	3.588	0	50	DHAA	
Cc1cn2c(-c3ccc([C@@H](C)N4CCOCC4)cc3)cccc2n1	426389903	SCPGPDHHJXAZDW-MRXNPFEDSA-N	321.424	3.703	0	50	DHAA	
Cc1ccc(N(C)C(=O)CC2CCC(C(=O)O)CC2)cc1Cl	844154648	FIZZBUIGVHBZEQ-UHFFFAOYSA-N	323.820	3.892	0	50	DHAA	
CCn1cc(Cl)cc1C(=O)N1COCC[C@@H]1c1ccccc1	888199769	VSTOQMFNHDFHHA-OAHLLOKOSA-N	318.804	3.723	0	50	DHAA	
O=C(Cn1cccc1)N1CCCC[C@H]1CCc1cccs1	952873444	KIEIYENWEHURHM-HNNXBMFYSA-N	302.443	3.564	0	50	DHAA	
FC(F)c1cc(Nc2cnn(-c3ccccc3Cl)c2)ncn1	1655114345	NWDYEPJMEDUFSP-UHFFFAOYSA-N	321.718	3.997	0	50	DHAA	
Cc1ncc(Cl)c(N[C@@H]2CCCN(Cc3cccs3)C2)n1	1704325873	VSFNMNARVDTHQO-GFCCVEGCSA-N	322.865	3.576	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)CCc1ccc(F)cc1)C2	1704340303	ZLCCMLVTUNACRR-IEBWSBKVSA-N	319.420	3.566	0	50	DHAA	
Fc1ccc(Cn2cc(OCc3ncc(Cl)s3)cn2)cc1	1875313250	NFOHDAMSTLWGNZ-UHFFFAOYSA-N	323.780	3.759	0	50	DHAA	
CC(C)C[N@@]1C[C@@H]1COc1ccccc1C(=O)Nc1ccccc1	1875385434	SSMUHCGLWYTXQK-VGSWGCGISA-N	324.424	3.658	0	50	DHAA	
Cc1ccc(C(=O)c2oc3nc4c(cc3c2N)CCC4)c(C)c1	2049513499	LALFLLLYIVTBOL-UHFFFAOYSA-N	306.365	3.747	0	50	DHAA	
C[C@H](CC(=O)N(C)Cc1ccc2cnccc2c1)n1cccc1	2325768093	GTAGMZCDEPXGJL-OAHLLOKOSA-N	307.397	3.646	0	50	DHAA	
CC(=O)Nc1ccc([C@H]2NN=C(c3ccc(C)cc3)S2)cc1	442020	ROJXXBJNYKBSGL-KRWDZBQOSA-N	311.410	3.650	0	50	DHAA	
COc1ccc(CCNC(=O)c2ccc3ccccc3c2)cc1	1179361	UYDBNSATRIFACE-UHFFFAOYSA-N	305.377	3.821	0	50	DHAA	
O=C1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	1435942	ZHMRQZFSADRNCI-UHFFFAOYSA-N	321.376	3.600	0	50	DHAA	
COc1cccc(OC)c1OCCOc1cccc(Cl)c1	2986789	BQCHQJQGJQXYMX-UHFFFAOYSA-N	308.761	3.815	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	4524716	STTVOHSZWIUGIP-UHFFFAOYSA-N	316.788	3.504	0	50	DHAA	
Cc1cc2ncn(CCc3noc(-c4ccccc4)n3)c2cc1C	7542379	QSZRPVCNANMELP-UHFFFAOYSA-N	318.380	3.946	0	50	DHAA	
O=C(O)Cc1ccc(Oc2ccc(Br)cc2)cc1	20391170	BBFVALMQOBPKTJ-UHFFFAOYSA-N	307.143	3.869	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)c1c(F)cccc1F	33269864	BSPOLNSOHUBDPV-CYBMUJFWSA-N	306.312	3.547	0	50	DHAA	
CCn1cc([C@@H]2N=C(O)CC[C@H]2N[C@H](C)CCC=C(C)C)cn1	328624536	CMDDDZCNWLZUGG-KYJSFNMBSA-N	318.465	3.788	0	50	DHAA	
C[C@@H](c1cccc(CN2CCC3(CCOCC3)CC2)c1)N(C)C	216165280	ILXHAXAEMNYMHU-KRWDZBQOSA-N	316.489	3.702	0	50	DHAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)CCc1cccs1	262511875	MHVWOFSEHLRLDV-UHFFFAOYSA-N	303.383	3.634	0	50	DHAA	
O=C(N[C@H]1COC2(CCCCC2)C1)c1cc2cc(F)ccc2o1	426488308	SEJPRIMTSOALHW-CQSZACIVSA-N	317.360	3.794	0	50	DHAA	
Cc1cc([C@H]2CCCCN2C(=O)Nc2cccnc2Cl)no1	95512974	PCTCZCXXUKXKEH-CYBMUJFWSA-N	320.780	3.791	0	50	DHAA	
COc1cc(C(=O)N[C@@H](C)C2=CCCCC2)c2ccccc2n1	97324032	NQDSTWOPOAGXHR-ZDUSSCGKSA-N	310.397	3.862	0	50	DHAA	
O=C(O)c1ccc([C@H]2CCCN(CCCc3cccnc3)C2)cc1	95382417	VIDZQWLDURJWIP-IBGZPJMESA-N	324.424	3.592	0	50	DHAA	
Nc1cc(C(F)(F)F)cc(Br)c1Br	263623512	IDZNOQUZDUXGCU-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
CC[C@H]1C=CCN1Cc1cccc(OCCCn2ccnc2)c1	952962560	GFTPNIXEIYDFSZ-SFHVURJKSA-N	311.429	3.503	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@@H](C)n3cc(C)cn3)ccc21	952982214	FTUGSEILRBHESD-CQSZACIVSA-N	310.401	3.674	0	50	DHAA	
Fc1ccc(Cl)c(CNc2ccn(CC(F)(F)F)n2)c1	187304466	WAOJCDCLPJPBNQ-UHFFFAOYSA-N	307.678	3.850	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccc(C3CCOCC3)cc2)[C@@H](C)[C@H]1C	633463354	QJIJVAURLACTIK-ILXRZTDVSA-N	301.430	3.697	0	50	DHAA	
OC1(Cc2cn(CCCc3cccc4ccccc34)nn2)CCC1	641045367	JZHWLHKWXKDYKO-UHFFFAOYSA-N	321.424	3.522	0	50	DHAA	
CCCc1cnc(C)nc1N[C@@H](c1ccccc1)c1nccn1C	1704342510	DQYMVOVERQXZLE-KRWDZBQOSA-N	321.428	3.673	0	50	DHAA	
CCCSc1nnc(NC(=O)/C=C/c2ccccc2)s1	5793819	AUKOUJHGTOXUBP-CMDGGOBGSA-N	305.428	3.692	0	50	DHAA	
CCN(CC)C(=O)CSc1cc(C)c2cccc(OC)c2n1	11907546	NIEGFWGKLDDGGJ-UHFFFAOYSA-N	318.442	3.512	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccccc2OC(C)C)cc1	12382815	RBJQWSOYUMVIEJ-UHFFFAOYSA-N	312.369	3.685	0	50	DHAA	
Cc1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c(C)c1	12864977	NYUMPEIGLGFCGH-UHFFFAOYSA-N	316.445	3.527	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1	12927350	ZVFLJABHMSCUMY-CYBMUJFWSA-N	308.381	3.526	0	50	DHAA	
CCOC(=O)c1sc(-c2cccc(C(F)(F)F)c2)nc1O	13122595	WRONBITZBMSSSZ-UHFFFAOYSA-N	317.288	3.711	0	50	DHAA	
Cc1cccc(C(=O)N[C@@H](c2ccccc2)c2cccnc2)c1	15839589	ZAXKMJAAJVVOTN-IBGZPJMESA-N	302.377	3.909	0	50	DHAA	
C[C@H](c1ccccc1)c1noc(-c2cccc3nc(O)oc23)n1	1875324455	ZKWNYLYDQKAOSN-SNVBAGLBSA-N	307.309	3.735	0	50	DHAA	
C[C@@H](C[C@@H]1CCCO1)NCc1c(Cl)cccc1-n1ccnc1	2325750938	USOMYRWLJUMEHJ-KBPBESRZSA-N	319.836	3.573	0	50	DHAA	
O[C@@H](c1ccc(-c2cc[nH]c3nccc2-3)cc1)c1ccns1	2325873489	IYTBDTGCSGGRIU-INIZCTEOSA-N	307.378	3.720	0	50	DHAA	
O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl	355432	NMKJFZCBCIUYHI-UHFFFAOYSA-N	324.163	3.652	0	50	DHAA	in-vitro
COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1Cl)C2	427683	LXBYWEMSETZOSC-SNVBAGLBSA-N	317.772	3.676	0	50	DHAA	
CCc1cc(=O)oc2c(C)c(OCC(=O)c3ccccc3)ccc12	454030	URTGFLAOFFMPMQ-UHFFFAOYSA-N	322.360	3.926	0	50	DHAA	biogenic
CCc1cc(=O)oc2cc(OCc3cccc(OC)c3)ccc12	457454	HJVBGGYCBBJUPY-UHFFFAOYSA-N	310.349	3.943	0	50	DHAA	biogenic
C[C@@H](O)c1nc2ccccc2n1CCOc1ccc(Cl)cc1	572463	PMYGKQBDOSBBLU-GFCCVEGCSA-N	316.788	3.822	0	50	DHAA	
COc1ccc(C(=S)N2CCCCC2)cc1Br	619190	MMBWMPFAROWBRY-UHFFFAOYSA-N	314.248	3.619	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)no2)cc1	815061	SGKZAZQJRBSTPL-UHFFFAOYSA-N	322.320	3.631	0	50	DHAA	
O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1	2528485	DCASRSISIKYPDD-AWEZNQCLSA-N	307.802	3.586	0	50	DHAA	biogenic,in-vitro
COc1cc(C=O)ccc1OCCSc1ccc(C)cc1	2824570	TZDYHIMDPXWBFS-UHFFFAOYSA-N	302.395	3.987	0	50	DHAA	
O[C@H](CNC1CCCCCC1)COc1ccc2ccccc2c1	2859063	FOVLMISMFUZBLO-LJQANCHMSA-N	313.441	3.892	0	50	DHAA	
COc1ccc(CNCc2ccccc2)cc1Br	2886426	ATAHVTILYSPSBQ-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
CC(C)N1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O	4854399	BZIGEUKBNJDXRJ-UHFFFAOYSA-N	322.408	3.835	0	50	DHAA	
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)C1CCCCC1	4950079	NMWRFDMSGMQRQA-UHFFFAOYSA-N	320.396	3.915	0	50	DHAA	
C1CCC2(C1)O[C@]1(CCCO1)C1(CCCC1)O[C@]21CCCO1	5494826	VLHHBTNLCXVBRY-QZTJIDSGSA-N	308.418	3.672	0	50	DHAA	
Cc1cccc(C(=O)N2CCC[C@H](Nc3ccc(C)c(C)c3)C2)n1	12449311	WZTGQHZBXDGZOX-SFHVURJKSA-N	323.440	3.724	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(NCc2ccccc2)ccn1	12471980	FUROWHQALJOYFF-UHFFFAOYSA-N	317.392	3.624	0	50	DHAA	
Cc1ccccc1-c1nc(CSc2nnc(N)s2)cs1	17055511	XAQHZOBFGDTHNR-UHFFFAOYSA-N	320.468	3.845	0	50	DHAA	
CCc1nc(CN2Cc3cc(Cl)ccc3O[C@@H](C)C2)c(C)[nH]1	23337591	YIFVITKUPMECAY-NSHDSACASA-N	319.836	3.717	0	50	DHAA	
CC(=O)N1CCC(Nc2cccc3c4c(oc23)CCCC4)CC1	32578185	MOJWZNIWMJMTGT-UHFFFAOYSA-N	312.413	3.734	0	50	DHAA	
CCn1ccnc1CN(C)C(=O)c1[nH]c2c(C)cc(C)cc2c1C	67473028	HTTMCLYGVYOWDW-UHFFFAOYSA-N	324.428	3.582	0	50	DHAA	
Cc1nccn1CC[C@H]1CCCCN1Cc1cccc(F)c1	77488999	MFXMWXUWFCRIHX-GOSISDBHSA-N	301.409	3.775	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c(C)o1	79318811	GPSKZOGYGRRNHB-MRXNPFEDSA-N	315.369	3.707	0	50	DHAA	
CN(C)Cc1cccc(C(=O)N2CCC[C@H]2C2CCCCC2)c1	155854228	DJKPRPXYABSTCF-IBGZPJMESA-N	314.473	3.933	0	50	DHAA	
CCONC(=O)N[C@H](C)c1sc(-c2ccc(F)cc2)nc1C	162950382	NEXRAEAOXWAQDB-SNVBAGLBSA-N	323.393	3.569	0	50	DHAA	
O=C(Nn1cnc2ccccc21)N1CCC[C@]2(CC=CCC2)C1	170626910	SVIPIOZFTRPWEU-GOSISDBHSA-N	310.401	3.522	0	50	DHAA	
CCN(C(=O)Cc1cccnc1)c1ccc(C(F)(F)F)cc1	241439954	NNVBFSKJIINEGW-UHFFFAOYSA-N	308.303	3.696	0	50	DHAA	
COc1ccccc1CC1CCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)CC1	247019076	RYSTUDDKBOPJPP-DZFIZOCASA-N	313.441	3.522	0	50	DHAA	
O=C(CC[C@H]1CCCCO1)N1CCc2cccc(Cl)c2C1	458027405	DVBNYRYHHCYVKW-CQSZACIVSA-N	307.821	3.574	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)NCCCOC2CCCC2)cc1	499461713	ZDUMSHCRXHMHCL-HNNXBMFYSA-N	321.486	3.941	0	50	DHAA	
CC(C)(C)C[C@H](NC(=O)COc1ccccc1)c1cccnc1	828000655	YHMOSYGYMXRFMG-KRWDZBQOSA-N	312.413	3.754	0	50	DHAA	
CCc1cc(NC(=O)c2ccc(F)c(C(F)F)c2)nc(C)n1	903623451	DVFQAGWBLUKMSA-UHFFFAOYSA-N	309.291	3.676	0	50	DHAA	
Cc1nc(N2CCO[C@@H](c3ccccc3)C2)c2sccc2n1	1166676825	APPNFUYXYVWTHW-OAHLLOKOSA-N	311.410	3.578	0	50	DHAA	
c1ccc2c(c1)CCC[C@@H]2n1cc(-c2cccc3c2NCC3)nn1	2325828410	GIBVBIRJPNCOKH-IBGZPJMESA-N	316.408	3.839	0	50	DHAA	
Cn1c(SCc2ccccc2Cl)nc2ccccc2c1=O	209471	PSBLHYJUNCRQFI-UHFFFAOYSA-N	316.813	3.879	0	50	DHAA	
CCOc1cc([C@@H]2NCCc3c2[nH]c2ccccc32)ccc1O	211975	LJSUVYWGJOWVJF-SFHVURJKSA-N	308.381	3.507	0	50	DHAA	biogenic
COc1ccccc1CNC(=O)c1ccc(Cl)c(Cl)c1	288797	YRIOOWKMKMEPQK-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	biogenic
O=C(NCc1ccccc1)Nc1ccc(Br)cc1	396592	BTYUPTJAFCJIHQ-UHFFFAOYSA-N	305.175	3.771	0	50	DHAA	
CCOC(=O)c1c(C)nn(-c2ccc(Cl)c(Cl)c2)c1C	1406600	HEQOTPGEGGVTLH-UHFFFAOYSA-N	313.184	3.973	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	2551981	VCGBRPKHTMSPQV-UHFFFAOYSA-N	317.776	3.967	0	50	DHAA	
CC[C@@H](C)NCCOc1ccc(Br)cc1Cl	2824072	SVNGPLJLOSYAIH-SECBINFHSA-N	306.631	3.869	0	50	DHAA	
Cc1ccc(N2C(=O)[C@@H]3CC=C(c4ccccc4)C[C@H]3C2=O)cc1	2976430	NNCYCDZDGMSCJR-RTBURBONSA-N	317.388	3.978	0	50	DHAA	
Cc1cc(NC(=O)Nc2ccccc2)ccc1N1CCCC1=O	5440146	BZGGMKIMFOAYKD-UHFFFAOYSA-N	309.369	3.766	0	50	DHAA	
Cc1cc(NC(=O)c2ccccc2F)nn1Cc1ccccc1	6702065	NMZRSBVJIZBONE-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccccc2OC)c(OC)c1	13497631	UULKCIDSOSXWGA-UHFFFAOYSA-N	318.398	3.521	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc2c(c1)nc1n2CCSC1	13811623	YOPGNXBOWXAJMD-UHFFFAOYSA-N	323.421	3.844	0	50	DHAA	
O[C@H]1/C(=C/c2cccc(OCc3ccccc3)c2)N2CCC1CC2	15017012	TZPWXBIINWJEEC-OKPNHQCWSA-N	321.420	3.693	0	50	DHAA	
CCOc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1	19359662	CFSBYLBRWKJABK-GOSISDBHSA-N	314.473	3.559	0	50	DHAA	
Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1	22007005	OTZYADIPHOGUDN-KRWDZBQOSA-N	302.805	3.593	0	50	DHAA	in-vitro
CCOc1ccc2nc(NC(=O)c3ccccc3F)oc2c1	23279753	BWFHYGVYMDFVQQ-UHFFFAOYSA-N	300.289	3.618	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)NC2CCCCC2)no1	35511320	RUUDZFLLJOGBMQ-OAHLLOKOSA-N	305.422	3.977	0	50	DHAA	
CCc1cc([C@@H]2CCCN2C(=O)Nc2ccccc2OC)on1	64985088	KOSMVTKSEFKMCJ-AWEZNQCLSA-N	315.373	3.615	0	50	DHAA	
Clc1ccc([C@H]2CN(CCCc3cccnc3)CCO2)cc1	71761204	CQYHWLCOYYITLF-GOSISDBHSA-N	316.832	3.741	0	50	DHAA	
CCc1ocnc1C(=O)N1CCCC[C@@H]1CCc1ccccc1	82107876	PRPCYHIERNMHMZ-MRXNPFEDSA-N	312.413	3.865	0	50	DHAA	
CC(C)=CCN1CCC(c2nccn2Cc2cscn2)CC1	91585895	QTWYYOLWKKKJRP-UHFFFAOYSA-N	316.474	3.534	0	50	DHAA	
CC(C)c1cc(CN(C)C(=O)Nc2ccc(Cl)nc2)no1	95517653	PSBNVRZADXKJME-UHFFFAOYSA-N	308.769	3.510	0	50	DHAA	
O=C(c1cccs1)[C@H]1CCCN(C(=O)c2ccc(Cl)o2)C1	97527802	HMLYMTCCBWWCAR-JTQLQIEISA-N	323.801	3.730	0	50	DHAA	
CCO[C@@H]1C[C@H](NC(=O)Nc2cscc2C)C12CCCC2	123655949	MIPIGKOXMOVCLJ-UONOGXRCSA-N	308.447	3.916	0	50	DHAA	
Cc1ccc2c(c1)[C@H](N[C@H](c1cccnc1)c1ncc[nH]1)CCC2	195085806	NFHPSMSZWNJHII-RTBURBONSA-N	318.424	3.870	0	50	DHAA	
COc1ccc(CN(C)Cc2cc(C3CC3)n[nH]2)cc1Cl	216027814	PCGSVRRVUFZGNP-UHFFFAOYSA-N	305.809	3.581	0	50	DHAA	
CCN(C(=O)c1ccc2c(c1)OCCO2)c1ccc2[nH]ccc2c1	239722524	CDCQVJCYIDFFEI-UHFFFAOYSA-N	322.364	3.606	0	50	DHAA	
COC1(CC(=O)N[C@H](C)c2ccc(-c3cccnc3)cc2)CCC1	252508502	XOHHRDKOWLISKC-OAHLLOKOSA-N	324.424	3.885	0	50	DHAA	
C[C@@H]1CCN(C(=O)C2CCC(C(=O)O)CC2)CC12CCCCC2	262869204	CNNVNRLSSDBIBL-QQFBHYJXSA-N	321.461	3.696	0	50	DHAA	
CC(C)c1ccoc1C(=O)N[C@H](c1nc(C2CC2)no1)C(C)C	284116432	CCJHOBOCAAQSDY-ZDUSSCGKSA-N	317.389	3.791	0	50	DHAA	
CCN(C(=O)c1ccc2[nH]ccc2c1)[C@H]1CCOC(C)(C)C1	291716867	VRFLPXHWLPWAAO-HNNXBMFYSA-N	300.402	3.588	0	50	DHAA	
CC(C)[C@@H](NC(=O)Nc1ccc2ncccc2c1)C(F)(F)F	299765287	DXBCUSPIMUOELS-CYBMUJFWSA-N	311.307	3.943	0	50	DHAA	
Cc1ccc([C@H]2C[C@@H](C)CCN2C(=O)c2cnn3ccccc23)o1	608254909	MSLKMQQONXDVPO-SUMWQHHRSA-N	323.396	3.849	0	50	DHAA	
Cc1cn2c(CN[C@H]3CCO[C@H](CC(C)C)C3)c(C)nc2s1	679027251	DGGDWFGATGBZIN-LSDHHAIUSA-N	321.490	3.696	0	50	DHAA	
Cc1cnc(CCN[C@@H]2CCCCC2=C(Cl)Cl)cn1	1615587026	ILWYQJOTCILSRD-CYBMUJFWSA-N	300.233	3.549	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc2ncsc2c1	1857701922	YVELWBXJYGOTNC-YUTCNCBUSA-N	300.427	3.852	0	50	DHAA	
Cc1cccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)n1	1857709592	HIRUUJCKUXXDHX-PKOBYXMFSA-N	324.472	3.908	0	50	DHAA	
Cc1cccc2c([C@H](C)N[C@H](C)CO[C@H]3CCOC3)coc12	1875272449	UDOSZWAXKCXYAY-ILXRZTDVSA-N	303.402	3.586	0	50	DHAA	
COc1ccc2c(N3CC[C@H]4[C@H](C3)C4(F)F)cc(C)nc2c1	1875294688	MZSXYHOEJNOMOO-KBPBESRZSA-N	304.340	3.643	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2ccc3ncccc3c2)cc1F	2325742612	CBJJTBNTXCESLY-UHFFFAOYSA-N	308.356	3.955	0	50	DHAA	
C[C@@H](c1ccc(F)nc1)N1CCC(n2ncc3ccccc32)CC1	2325771950	FFQNLRYRGHVCEC-AWEZNQCLSA-N	324.403	3.969	0	50	DHAA	
CCCOc1ccc2c(c1)CCN(Cc1c[nH]c3cnccc13)C2	2325859422	YQZQJGGYDXMPJK-UHFFFAOYSA-N	321.424	3.910	0	50	DHAA	
Oc1ccc2ccc(Nc3cccc(-n4cccn4)c3)cc2n1	2356152807	BDZARAZHTVNKBY-UHFFFAOYSA-N	302.337	3.870	0	50	DHAA	
COc1ccc([C@H]2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1	36856	CTWYYMJKFSMXJD-OAHLLOKOSA-N	316.397	3.839	0	50	DHAA	
Cc1ccc(-n2nnnc2SCc2ccccc2F)c(C)c1	112075	RCJZWBISXMPRMC-UHFFFAOYSA-N	314.389	3.711	0	50	DHAA	
Cn1nc(CSc2ccc(Cl)cc2)c(CO)c1Cl	168686	FMYVYHPKOMLDPJ-UHFFFAOYSA-N	303.214	3.512	0	50	DHAA	
O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)O	264412	DTDMYFUZEMKFOK-UHFFFAOYSA-N	305.333	3.719	0	50	DHAA	
Cc1nc2ccccc2n1C(=O)c1ccc(Br)cc1	293268	FTXYRAATWOBYCK-UHFFFAOYSA-N	315.170	3.796	0	50	DHAA	
O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CC=CC[C@H]1C(=O)O	298312	GBALWYGHLDPXRV-VHSXEESVSA-N	314.168	3.599	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2ccccc2F)cc1Cl	363209	NAXFPDGMQYPBDX-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
Cc1cc(C)[n+]2cc(-c3ccc(Br)cc3)sc2n1	391779	CUDGTXGWKOOCFZ-UHFFFAOYSA-N	320.235	3.928	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2oc3ccccc3c2C)c1	1054128	UIFBLTCSGQDCRU-UHFFFAOYSA-N	308.337	3.952	0	50	DHAA	
CC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3	1302162	ZKFALRSWUBURMG-UHFFFAOYSA-N	324.471	3.628	0	50	DHAA	
O=C(Nc1cc(F)ccc1F)c1ccc(Br)o1	2871958	XPRIAGJXYFGGLK-UHFFFAOYSA-N	302.074	3.573	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)CC3CCCCC3)n2)cc1	4512977	LYDWAQWQQOCQLG-UHFFFAOYSA-N	313.401	3.632	0	50	DHAA	
CCSc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2	5244490	FJSZDHSDFMRWMS-UHFFFAOYSA-N	315.394	3.822	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)CCC2CCCC2)cc1OC	6731017	YEXDJSVNRJOXCJ-CYBMUJFWSA-N	305.418	3.851	0	50	DHAA	
COC(=O)c1sccc1NC(=O)Nc1cc(C)ccc1C	6741849	IJSLKQWYIWRWCV-UHFFFAOYSA-N	304.371	3.796	0	50	DHAA	
C[C@@H](NC(=O)c1ccn(C(F)F)n1)C12CC3CC(CC(C3)C1)C2	8534843	OHIMSGLUVQCLNM-LKBWSCCASA-N	323.387	3.613	0	50	DHAA	
C[C@@H]1CN(CCCOc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1	20166787	OXVPDCJLDRLJJL-HZPDHXFCSA-N	305.462	3.862	0	50	DHAA	
COc1cccc2ccn(CC(=O)N[C@@H](C)c3ccccc3)c12	32087421	OXGRNGFFEFAQDE-AWEZNQCLSA-N	308.381	3.527	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cnn(C(C)C)c1	66412316	CSCSLJMCQXJWKI-GFCCVEGCSA-N	321.808	3.832	0	50	DHAA	
CC[C@H](C)n1nccc1NC(=O)c1ccc(-c2ncc[nH]2)s1	67855726	CIGBQHOBIAXSER-JTQLQIEISA-N	315.402	3.558	0	50	DHAA	
CC(C)CC(=O)NCc1cccnc1Oc1ccc(F)cc1F	67872893	COPXDCBSLCACQC-UHFFFAOYSA-N	320.339	3.814	0	50	DHAA	
COC(=O)c1cc(CN(C)[C@H](C)c2nc(C)sc2C)cs1	72158367	BPQKDDNUHXRZBU-SECBINFHSA-N	324.471	3.801	0	50	DHAA	
O=C(c1ccc2nccn2c1)N1CCCCC[C@@H]1c1ccco1	76509615	XUQKJQCDSBQZRX-OAHLLOKOSA-N	309.369	3.685	0	50	DHAA	
CC(=O)c1ccc(OCc2ncnn2CC2CCCCC2)cc1	91475438	QWHUATALLSGKON-UHFFFAOYSA-N	313.401	3.640	0	50	DHAA	
COc1ccccc1OCC(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2	100765117	JHJULCXRUHSOCL-KUHUBIRLSA-N	317.429	3.501	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	101573525	DDMPLNKPXYXIIP-RBJBARPLSA-N	306.203	3.680	0	50	DHAA	
O=C(NC1(c2cccc(F)c2)CC1)c1noc2c1CCCCC2	154198304	QYEBYOBGLBFONW-UHFFFAOYSA-N	314.360	3.502	0	50	DHAA	
c1ccc([C@H]2CCN(Cc3ccccc3N3CCOCC3)C2)cc1	155073124	RVZINNJNWRJPKM-IBGZPJMESA-N	322.452	3.513	0	50	DHAA	
Cc1cc(N[C@@H]2c3ccccc3CCC[C@H]2C)n2ncnc2n1	170596134	GPBPZMLLCGZLOK-PXAZEXFGSA-N	307.401	3.558	0	50	DHAA	
COCCC1(CN[C@H]2CCCc3c(OC)cccc32)CCC1	194915298	OFSQPZQHIZFZPT-KRWDZBQOSA-N	303.446	3.869	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@@H]2c2ccccc2F)nn1C(C)(C)C	241644276	PPQCOXMKIHLSGB-MRXNPFEDSA-N	315.392	3.673	0	50	DHAA	
Clc1ccc(N2CCN(c3ncnc4ccccc34)CC2)cc1	252494375	NUBNNZTXEFNUNI-UHFFFAOYSA-N	324.815	3.610	0	50	DHAA	
O=C1CCCc2cc(NCc3ccc(-c4cc[nH]n4)o3)ccc2N1	328588926	YWKZIKWXNGADOP-UHFFFAOYSA-N	322.368	3.557	0	50	DHAA	
Cc1cccc(CNC(=O)N2CCCC[C@H]2c2ccccn2)c1	426596445	GYNJBEHMTTXSBN-SFHVURJKSA-N	309.413	3.827	0	50	DHAA	
CC(C)C[C@H](C)n1nccc1NC(=O)NC[C@]1(C)CC1(F)F	666678138	WYUVHVPXIOWMPK-FZMZJTMJSA-N	314.380	3.657	0	50	DHAA	
O=C(Cc1cccc(F)c1)N1C[C@@H]2[C@@H](C[C@H]2c2ccccc2)C1	863255351	OWQLDPKYVPWGJS-YTQUADARSA-N	309.384	3.630	0	50	DHAA	
Cc1cc(C(F)F)oc1C(=O)Nc1cccc(CCC(=O)O)c1	864135024	HFAUTIOAQRXWHV-UHFFFAOYSA-N	323.295	3.795	0	50	DHAA	
CCCCOc1ccccc1C(=O)Nc1ccc(O)c(OC)c1	952980626	DVVIDVLOLXZLCA-UHFFFAOYSA-N	315.369	3.832	0	50	DHAA	
CCc1ccc(CN(C)C[C@H]2CCN(c3ccccc3)C2)nc1	1506404612	ZAAQTACFOZNMTA-GOSISDBHSA-N	309.457	3.602	0	50	DHAA	
Oc1ccc(CCN2CCC(Oc3ccccc3F)CC2)cc1	1529155162	PBHLOZAGRNAEQG-UHFFFAOYSA-N	315.388	3.617	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N2CC[C@H](CC(C)(C)C)C2)cc1	1642929716	YYJPEFFQDSRNCZ-CQSZACIVSA-N	314.429	3.709	0	50	DHAA	
O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1	81905	LSRXYCOLZQKRAR-UHFFFAOYSA-N	310.687	3.580	0	50	DHAA	
Nc1ccc(Br)cc1C(=O)c1ccccc1Cl	226167	GTLLBGFJGUJABH-UHFFFAOYSA-N	310.578	3.916	0	50	DHAA	in-vitro
Cc1ccc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc1C	249648	JRGUMVFMJCUYBE-UHFFFAOYSA-N	303.431	3.996	0	50	DHAA	
C[C@H](CCCC(C)(C)O)NC1CCN(Cc2ccccc2)CC1	758077	FSXPYFBSTADPHH-QGZVFWFLSA-N	318.505	3.570	0	50	DHAA	
CC(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1	986822	XCETWUQTYQSHKN-UHFFFAOYSA-N	302.337	3.532	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)s1)CC(=O)N2	1070027	DPLRVKPBFVCHOP-VIFPVBQESA-N	323.801	3.893	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)Nc1cccc2nsnc12	1737161	AKBREOYDSCCWEC-UHFFFAOYSA-N	304.762	3.989	0	50	DHAA	
COCCSc1ccccc1C(=O)Nc1ccccc1F	2865282	ZFNQTZWTAOCLEK-UHFFFAOYSA-N	305.374	3.817	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](Cc1c[nH]c3ccccc13)NCC2	3633778	XVIUOHLUFLSLMA-GOSISDBHSA-N	322.408	3.615	0	50	DHAA	
O=C(CC[C@@H]1COc2ccccc2O1)Nc1ccc(Cl)cc1	4867181	YQDPXILXSGTPAV-CQSZACIVSA-N	317.772	3.899	0	50	DHAA	
Cc1nc(NCc2ccoc2)sc1-c1ccn(CC2CC2)n1	12166459	MHMBZNMPBGMIFO-UHFFFAOYSA-N	314.414	3.930	0	50	DHAA	
O=c1cc(O)c2sc(SCc3ccccc3Cl)nc2[nH]1	12375580	BLRJGVNGGPXPQH-UHFFFAOYSA-N	324.814	3.636	0	50	DHAA	
CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	19362737	WFNAKBGANONZEQ-SFHVURJKSA-N	300.833	3.677	0	50	DHAA	biogenic,fda
CN(C)CCN(Cc1ccccc1)Cc1cccc(Cl)c1	22578847	HULDKVMATOSTHL-UHFFFAOYSA-N	302.849	3.904	0	50	DHAA	
CCn1nc(C)c(CN(CCOC)Cc2sccc2C)c1C	55270368	IULXUXYGMJFSDU-UHFFFAOYSA-N	321.490	3.538	0	50	DHAA	
CC[C@H](C)N(Cc1ccc(C)cc1)Cc1nccn1CCOC	55392816	KHHBUAGXICZAMC-KRWDZBQOSA-N	315.461	3.639	0	50	DHAA	
Cc1ccc(Sc2ccc(-c3nccn3CCO)o2)cc1	67852012	CLIQOBGGXJNFEG-UHFFFAOYSA-N	300.383	3.595	0	50	DHAA	
CCCCCCNC[C@H](O)c1cc(Cl)c(N)c(Cl)c1	71772062	OIJJTCCRNKYZHW-ZDUSSCGKSA-N	305.249	3.779	0	50	DHAA	in-vitro
CCSc1ncc(-c2nccn2[C@H](C)c2ccco2)cn1	72420041	GQDIDMXNQJMPHF-LLVKDONJSA-N	300.387	3.654	0	50	DHAA	
CN(Cc1ccsc1)C(=O)c1c[nH]nc1-c1cccc(F)c1	91381984	UUMXWFSKRCLJQL-UHFFFAOYSA-N	315.373	3.550	0	50	DHAA	
CCC[C@H]1CN(c2nc(-c3ccc(F)cc3)cs2)C[C@@H]1N	95387619	VFDMSXRQIQEPEG-JSGCOSHPSA-N	305.422	3.513	0	50	DHAA	
Clc1ccc2c(N3CCC[C@]4(CCOC4)C3)ccnc2c1	95521441	XLGGRQOCNZLTHA-KRWDZBQOSA-N	302.805	3.895	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]21	101366487	ZXDQTOXNJLYQAL-WVATUKLVSA-N	313.784	3.598	0	50	DHAA	
COc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c(OC)cc1Cl	101635436	WHHFFWXAHHEODY-GARJFASQSA-N	309.793	3.732	0	50	DHAA	
O=C(Cc1ccc(-c2ccccc2)cc1)NC[C@@H]1CCCCO1	139788932	FYMOTGPIEPIIIK-IBGZPJMESA-N	309.409	3.581	0	50	DHAA	
C[C@@H](c1ccccn1)N1CCC[C@H](n2ccc(C(F)(F)F)n2)C1	182820009	BMJJLJFCUXXSGW-STQMWFEESA-N	324.350	3.695	0	50	DHAA	
Cc1ccc(N)cc1NC(=O)[C@@H]1C[C@@]12CCCc1ccccc12	193468351	LJPHWJNWHBLHON-FXAWDEMLSA-N	306.409	3.810	0	50	DHAA	
Cc1ccccc1[C@@H](C)N(CC(C)C)C(=O)Cc1cnn(C)c1	252497929	QRLXPYGWSWLAEL-MRXNPFEDSA-N	313.445	3.517	0	50	DHAA	
O=C(c1ccc(O)cc1)c1cn(CCCCCO)c2ccccc12	299817215	MNXXREQGUWIZBH-UHFFFAOYSA-N	323.392	3.741	0	50	DHAA	in-vitro
Cc1[nH]nc(C(=O)N[C@@H]2CCCc3sc(Cl)cc32)c1C	331426200	IGXOZOIZUQWJDA-SNVBAGLBSA-N	309.822	3.549	0	50	DHAA	
CC1(C)C[C@H](c2ccccc2)N(C(=O)Nc2cnns2)C1	333365693	IBNJQUMILSMDCY-GFCCVEGCSA-N	302.403	3.543	0	50	DHAA	
CCc1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)[nH]1	426618123	LEHXQUVLBYZBLT-KRWDZBQOSA-N	322.412	3.821	0	50	DHAA	
O=C1N[C@@H]2CCCC[C@@H]2C[C@@H]1SCC[C@@H]1CC1(Cl)Cl	818155769	BHNNRYLNCJRJGK-KKOKHZNYSA-N	322.301	3.751	0	50	DHAA	
CCCc1cc2c(-c3ccccc3)cc(=O)oc2c(CO)c1O	823009656	UYADCQOQUPUUPO-UHFFFAOYSA-N	310.349	3.610	0	50	DHAA	
COCC1(c2noc(-c3nncc4ccccc34)n2)CCCCC1	904078697	MVKHPYAKMGXKPU-UHFFFAOYSA-N	324.384	3.528	0	50	DHAA	
CC[C@H]1C=CCN1Cc1ccc(-c2ccc3c(c2)C(=O)OC3)o1	952982964	QRXFMYRMVWRKHK-HNNXBMFYSA-N	309.365	3.767	0	50	DHAA	
CCCNC(=O)c1ccccc1-c1cc(Cl)c(O)cc1F	1772706162	YDDNWHIXUFDSHL-UHFFFAOYSA-N	307.752	3.992	0	50	DHAA	
FC1(F)C[C@H]1CCN1CCc2[nH]nc(-c3ccccc3)c2CC1	1857712398	YCSGDLPMTIBKBK-CQSZACIVSA-N	317.383	3.523	0	50	DHAA	
CCc1ocnc1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1	1875256580	ZJGGSBAVJIWQJB-UHFFFAOYSA-N	309.247	3.973	0	50	DHAA	
C=CC(=O)N[C@@H](c1ccc(Cl)cc1)C1C[C@@H]2CC[C@H](C1)N2C	1875367349	IGZSWYJHMTWFJI-NZZOQPFGSA-N	318.848	3.556	0	50	DHAA	
Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1	313103	LKPYVMSYBZFGDR-UHFFFAOYSA-N	300.412	3.809	0	50	DHAA	
COc1ccc(-c2cc(NCCN(C)C)c3ccccc3n2)cc1	4542556	DPIXUMPQZPSUKL-UHFFFAOYSA-N	321.424	3.884	0	50	DHAA	
CCCCn1nc(C)c2c(C(F)F)cc(-c3cnn(C)c3)nc21	8782664	ZAJVWLFIPRCPMW-UHFFFAOYSA-N	319.359	3.878	0	50	DHAA	
CSc1ccccc1NC(=O)COc1ccc(F)cc1F	13326619	IKYDWHWKNNUOJR-UHFFFAOYSA-N	309.337	3.704	0	50	DHAA	
S=C(NCc1ccccc1)Nc1ccccc1Br	17055642	ZZXBVYUWLITMKL-UHFFFAOYSA-N	321.243	3.936	0	50	DHAA	
Cc1cc(N2CCCC[C@H]2CCO)nc2cc(Cl)ccc12	23633936	SCGMPHUURFTDDD-AWEZNQCLSA-N	304.821	3.938	0	50	DHAA	
COCCN(Cc1ccsc1)c1nc(C)nc2sccc12	55386229	BMVROMQBILWRFK-UHFFFAOYSA-N	319.455	3.714	0	50	DHAA	
COc1cccc(-c2cccc(C(=O)O)c2)c1Br	65336970	NJQGNWSMEJYWGO-UHFFFAOYSA-N	307.143	3.823	0	50	DHAA	in-vitro
C[C@@H](c1nccs1)N(C)C(=O)C1(c2ccccc2F)CC1	65370411	PZASPYCMYVKBPY-NSHDSACASA-N	304.390	3.533	0	50	DHAA	
CCOc1ccccc1CN(C)Cc1cc(-c2ccncc2)no1	72150051	NSRXPHDSJIRVRP-UHFFFAOYSA-N	323.396	3.767	0	50	DHAA	
COc1ccccc1OCCCc1ccc(-c2nnco2)cc1	91706973	VBLPBGCTKZTTFD-UHFFFAOYSA-N	310.353	3.757	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2Nc1nc2c(s1)c(C)nn2C	95505976	KRLNSIGRBHMTIF-SECBINFHSA-N	319.459	3.593	0	50	DHAA	
Cc1cc(C)c2nc(C)cc(-c3nc([C@@H]4CCOC4)no3)c2c1	96161669	GKNYRQRTAAJPMP-CYBMUJFWSA-N	309.369	3.714	0	50	DHAA	
COCc1cccc(C(=O)N2CCC[C@@H]2c2ccccc2C)n1	97334293	GYXWZRSHZKUDPN-GOSISDBHSA-N	310.397	3.514	0	50	DHAA	
O=C(Cc1ccn[nH]1)N[C@@H](CC1CCCCC1)c1ccccc1	121684771	GZWJOHAZJMVBAF-SFHVURJKSA-N	311.429	3.780	0	50	DHAA	
CCN(CCCc1nc(C)no1)C12CC3CC(CC(C3)C1)C2	170607205	TVFCPTODXYJTPR-UHFFFAOYSA-N	303.450	3.601	0	50	DHAA	
COc1csc(C(=O)N2CC=C(c3cccs3)CC2)c1	176863108	JWSJGIKVRHSMJN-UHFFFAOYSA-N	305.424	3.748	0	50	DHAA	
C[C@H](c1ccc(Cl)c(Cl)c1)[S@@](=O)C[C@@H]1CCCO1	194573411	NHUQOQNJEUOFEJ-TUFKUPSJSA-N	307.242	3.982	0	50	DHAA	
CCCN1C[C@@H]2CC[C@H]1CN(Cc1c(F)cccc1Cl)C2	247993813	LPWQPDVRFJAZHT-KGLIPLIRSA-N	310.844	3.785	0	50	DHAA	
Cc1cc2[nH]ncc2cc1NC(=O)c1ccc(OCC2CC2)cc1	252496950	PWHOZGMXYTWFRZ-UHFFFAOYSA-N	321.380	3.912	0	50	DHAA	
c1ccc2c(c1)OC1(CCC1)C[C@@H]2N[C@H]1CCN2CCC[C@H]2C1	252517695	OTWPDRCIRATEGQ-BQFCYCMXSA-N	312.457	3.649	0	50	DHAA	
C[C@@H](c1cccnc1)N1CCN(c2ccnc3ccccc23)CC1	253425647	BDBWOJFVZQKCPM-INIZCTEOSA-N	318.424	3.513	0	50	DHAA	
O=C(O)[C@@H]1CCCCN1Cc1cc(C(F)(F)F)ccc1Cl	263375560	AJIXXQNRPZWELF-LBPRGKRZSA-N	321.726	3.798	0	50	DHAA	
CC[C@@H]1CCc2nc(NC(=O)NC3CC(F)(F)C3)sc2C1	282145246	PEKQPOFIZQBIQD-MRVPVSSYSA-N	315.389	3.577	0	50	DHAA	
Clc1ccc(CNCc2cccc(N3CCOCC3)c2)s1	293083520	WJZDNFSNKSMCTB-UHFFFAOYSA-N	322.861	3.528	0	50	DHAA	
CCC[C@H](NC(=O)CCn1cc(Cl)cn1)c1ccccc1	339993026	FBSNMUXIEQOFLD-HNNXBMFYSA-N	305.809	3.584	0	50	DHAA	
Cc1c(Cl)c(CNCc2ccccc2C(F)(F)F)nn1C	421322089	FOXWUYQNFUKBOL-UHFFFAOYSA-N	317.742	3.691	0	50	DHAA	
COc1ccc(CN(CC2CCC2)C[C@H]2CCCO2)cc1F	824721361	JMFICAKFUVMSHV-MRXNPFEDSA-N	307.409	3.615	0	50	DHAA	
CCOc1cc(F)cc([C@@H]2Nc3ccc(C)cc3C(=O)N2C)c1	877853400	HBFDYYYJPOIHAH-QGZVFWFLSA-N	314.360	3.729	0	50	DHAA	
COc1ccc([C@@]23C[C@@H]4C[C@@H](C[C@@](C(=O)O)(C4)C2)C3)cc1OC	1083104352	JWSIHEWTCURFRH-FUOYASODSA-N	316.397	3.626	0	50	DHAA	
c1csc(CN2CCC[C@@H](Nc3nc4ccccc4o3)C2)c1	1506407167	PABQFRIRDAORHZ-CYBMUJFWSA-N	313.426	3.966	0	50	DHAA	
O=C1C[C@@H](CO)CN1c1ccc(-c2csc3ccccc23)cc1	2325860960	AEVHNOJQTKFYHJ-CYBMUJFWSA-N	323.417	3.914	0	50	DHAA	
Fc1cccc([C@H]2C[C@@H](c3cccs3)Nc3ncnn32)c1	221859	NUITZTVPBMXDFQ-QWHCGFSZSA-N	300.362	3.625	0	50	DHAA	
COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@H]1c1ccccc1	439606	ZPCYSKLIRQUUEZ-ICSRJNTNSA-N	320.392	3.565	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)CC	470841	YSDAGLPYAJLMKW-UHFFFAOYSA-N	324.380	3.615	0	50	DHAA	
O=C(Cn1nnc2ccccc21)c1ccc(Cl)cc1Cl	572097	OELXILCUUGVXMN-UHFFFAOYSA-N	306.152	3.621	0	50	DHAA	
CCOC(=O)N[C@H](c1ccccc1F)[C@@H]1CCCCCC1=O	1394472	YKUFZUFGJRFXKK-CZUORRHYSA-N	307.365	3.762	0	50	DHAA	
COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1	1426040	IOUHFBVSLABJBZ-UHFFFAOYSA-N	318.376	3.861	0	50	DHAA	
Nc1cc(-c2ccccc2)nn1-c1ccc(Br)cc1	2532570	QCTCKFIPUHVCIW-UHFFFAOYSA-N	314.186	3.884	0	50	DHAA	
Cc1cccc(C)c1OCCCCn1cnc2ccccc2c1=O	2862556	APNJIJOQZQRLHE-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CC1CCN(CCOCCOc2ccc3ccccc3c2)CC1	5102257	OLXYINYMDCLYRQ-UHFFFAOYSA-N	313.441	3.967	0	50	DHAA	
CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccc2cccnc12	9260513	MIPSPANWDLYHIU-INIZCTEOSA-N	321.405	3.994	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	12138454	GOMBVKNAQPHEOM-ZDUSSCGKSA-N	302.418	3.734	0	50	DHAA	
Cc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1	19781972	KFKYJOPUCCKHKB-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
CC[C@H](Nc1ncnc2sc(C)c(C)c12)c1nc(C)no1	65410160	NRDMDMLWRGPHSD-JTQLQIEISA-N	303.391	3.563	0	50	DHAA	
CCCCc1nc([C@@H]2C[C@H](NC(C)=O)C[C@H](CC(C)C)O2)c[nH]1	65435703	IRRREXTWXRDBSQ-VYDXJSESSA-N	321.465	3.523	0	50	DHAA	
COc1cc(O)ccc1-c1nccn1CC[C@@H]1C[C@@H]2C=C[C@H]1C2	71746340	DCSJEGXCAPSZLW-QLFBSQMISA-N	310.397	3.867	0	50	DHAA	
CC(C)c1nccn1C[C@H](c1ccc(F)cc1)N1CCCC1	71751867	HBVOXGMIKDCERR-QGZVFWFLSA-N	301.409	3.983	0	50	DHAA	
CC(=O)c1ccc(OC[C@@H]2CCCN3CCCC[C@H]23)cc1C	72165357	NLMLTVICXYPYBE-QFBILLFUSA-N	301.430	3.841	0	50	DHAA	
Cc1ccc(-n2cccn2)c(-c2nccn2[C@H]2CCSC2)c1	72168055	AOMDEEIUXJKBBG-AWEZNQCLSA-N	310.426	3.722	0	50	DHAA	
CCOc1ccc(-c2ccnc(C[C@@H](C)CC)n2)cc1C(=O)O	77506127	KTGNGWPVWYIKBR-LBPRGKRZSA-N	314.385	3.829	0	50	DHAA	
Cc1nccn1CC1CCN(Cc2cccc(Cl)c2)CC1	90472865	AHLUVPWYZNOHQB-UHFFFAOYSA-N	303.837	3.757	0	50	DHAA	
COC(=O)[C@H](NCc1cccnc1C)c1ccc2ccccc2c1	154675363	HCKYPRIILHRBSX-LJQANCHMSA-N	320.392	3.547	0	50	DHAA	
O=C(c1ccc2ccccc2c1O)N1CCC(C(F)(F)F)CC1	173011063	UVZGGASANLDOCL-UHFFFAOYSA-N	323.314	3.960	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1cc(C2CC2)on1	240244189	DKSOEQSXCJWNPW-CJNGLKHVSA-N	310.397	3.960	0	50	DHAA	
N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CC1CC1	252538994	NQCHTHPIBHDMHA-UHFFFAOYSA-N	311.410	3.782	0	50	DHAA	
Nc1ncnc(N2CCC[C@H]2c2ccc(Cl)cc2)c1Cl	302793898	NMIKUOMWWKXDMY-NSHDSACASA-N	309.200	3.707	0	50	DHAA	
CCC[C@](C)(O)c1nc(-c2ccc(Br)s2)no1	328595437	VDGYOMSLKREUHX-NSHDSACASA-N	317.208	3.568	0	50	DHAA	
CCN(Cc1ccc(C)o1)C(=O)NCCCc1scnc1C	426381826	WFZKXYXUIDUUPZ-UHFFFAOYSA-N	321.446	3.517	0	50	DHAA	
Cc1cncc(CNC2CCN([C@H](C)Cc3ccccc3)CC2)c1	449199868	AVPYZHUSPIUHCQ-GOSISDBHSA-N	323.484	3.575	0	50	DHAA	
Cc1c(-c2cccc(C(=O)N3CCCCCCC3)c2)cnn1C	534578695	ISCVHGKAHZERBS-UHFFFAOYSA-N	311.429	3.802	0	50	DHAA	
Fc1ccc(C(F)(F)F)c(F)c1I	604221676	RZOPDVRITVTETB-UHFFFAOYSA-N	307.987	3.588	0	50	DHAA	
Cc1cccc([C@@H](NC(=O)CCn2cc(Cl)cn2)C(C)C)c1	628970164	BBLVYDNCOGSXMR-KRWDZBQOSA-N	319.836	3.749	0	50	DHAA	
Nc1ncccc1CN1CCC[C@H](c2ccc(Cl)cc2)C1	670471167	UFQHQBBYZNHEIP-AWEZNQCLSA-N	301.821	3.697	0	50	DHAA	
Cc1ccc(C)c(NC(=O)N2Cc3ccccc3NC(=O)[C@H]2C)c1	929091165	GYIQCWKXHQJJAC-CQSZACIVSA-N	323.396	3.678	0	50	DHAA	
CC[C@@]12C[C@H]1CN(c1ncnc(Oc3cccnc3C)c1C)C2	1800412029	USCXPEOHMFAGKN-KSSFIOAISA-N	310.401	3.517	0	50	DHAA	
Cc1ccc(CN2CCC3(CC2)CC(C(=O)O)C3)c2ncccc12	2325787387	YFEWGQASGALTMD-UHFFFAOYSA-N	324.424	3.620	0	50	DHAA	
COc1ccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)cc1	96685	OOWIWNWBSUGIHK-KRWDZBQOSA-N	324.424	3.740	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)Nc2ccc3ccccc3c2)n1	115187	QAYGWPKQQQTWMF-UHFFFAOYSA-N	323.421	3.977	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(OC(C)C)cc2)cc1OC	144409	VYQBWGSVIBZHED-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
COc1cccc([C@@H]2C[C@@H](c3cccc(F)c3)n3ncnc3N2)c1	222436	QMCGZNBPJBEYMU-IRXDYDNUSA-N	324.359	3.572	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1	239583	HJMSYYJLUNHYCB-GFCCVEGCSA-N	316.228	3.769	0	50	DHAA	
CC(=O)Oc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1	464287	XXPNHKCKRZHLRE-UHFFFAOYSA-N	310.309	3.763	0	50	DHAA	
C[C@H]1CCCC[C@@H]1NC(=O)CSc1nc2ccccc2o1	465151	IWGIROCRRGWDRW-RYUDHWBXSA-N	304.415	3.615	0	50	DHAA	
CCOc1cc(OCC)cc(C(=O)Nc2cccc(OC)c2)c1	1207779	NJOPPIHYCBNMLP-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	
Cc1cc(C)c(OCCCCN(C)C)c(Br)c1	2824071	VPSYKLOMCHOCKO-UHFFFAOYSA-N	300.240	3.787	0	50	DHAA	
Cc1ccc(N2C[C@@H](c3nc4ccccc4[nH]3)CC2=O)c(C)c1	4949743	CFPJVGNMBPOINZ-AWEZNQCLSA-N	305.381	3.700	0	50	DHAA	
CCc1ccccc1NC(=O)c1ccc(N2CCCC2=O)cc1	5616232	DQAGEXHSBHGTMX-UHFFFAOYSA-N	308.381	3.628	0	50	DHAA	
Cc1ccc(-n2nnc(C(=O)Nc3c(C)cccc3C)c2C)cc1	11690267	JTSUMJCRHVZIQK-UHFFFAOYSA-N	320.396	3.753	0	50	DHAA	
C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1F	12380691	LZIDFMSASSTVMH-NSHDSACASA-N	307.752	3.563	0	50	DHAA	
CCC(CC)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	13322739	JTQWSRFBLLVGHZ-UHFFFAOYSA-N	323.868	3.926	0	50	DHAA	
CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Nc1cc(C)on1	13326369	PICZKUJNTPRLQU-LBPRGKRZSA-N	308.765	3.741	0	50	DHAA	
Fc1ccccc1CN1CCC[C@@H](NCCc2ccccc2)C1	19836564	KDCAQERTCVPUAM-LJQANCHMSA-N	312.432	3.622	0	50	DHAA	
Cc1scc(C(=O)N(C)Cc2cnccn2)c1-c1ccccc1	20914232	VXLWODWHAUJGNP-UHFFFAOYSA-N	323.421	3.786	0	50	DHAA	
CC[C@H](C)N(Cc1ccsc1)Cc1cccc(OCCO)c1	55035885	DVZIGLQEMIWXOT-HNNXBMFYSA-N	319.470	3.920	0	50	DHAA	
CCC[C@H]1c2nc[nH]c2CCN1Cc1c(OC)ccc(F)c1F	71416285	ZAXPNVFYYHQYDD-AWEZNQCLSA-N	321.371	3.596	0	50	DHAA	
Cc1ccsc1-c1nc(CN(C)C[C@@H]2CCCO2)c(C)o1	71763330	RCQHXOZRNCPQAF-ZDUSSCGKSA-N	306.431	3.631	0	50	DHAA	
CCc1cc(CN2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)on1	72156459	YQKBBRGMDXQLGQ-QGZVFWFLSA-N	310.401	3.759	0	50	DHAA	
COc1cc(Br)cc2c(Cl)nc(Cl)nc12	85224074	SKBFVHGHVQYHSR-UHFFFAOYSA-N	307.962	3.708	0	50	DHAA	
N[C@H]1CCCN(C(=O)Nc2ccccc2-c2ccccc2)CC1	97713517	LYJDZEMAWVYWHE-INIZCTEOSA-N	309.413	3.699	0	50	DHAA	
Cc1cc(S(=O)(=O)NC2CCCCC2)c(Cl)cc1Cl	144571823	GYQQEBFNORLKTE-UHFFFAOYSA-N	322.257	3.913	0	50	DHAA	
O=C(c1ccc(-c2ncn[nH]2)cc1)N(CC1CCCCC1)C1CC1	184787886	GTJMYFQXJTTZAQ-UHFFFAOYSA-N	324.428	3.657	0	50	DHAA	
CC(C)c1nnc([C@@H](C)NC(=O)c2scc3c2CCCC3)o1	216118431	STQISXLCDRKMEM-SNVBAGLBSA-N	319.430	3.624	0	50	DHAA	
Cc1cnc(C[S@](=O)Cc2c(Cl)cccc2Cl)cn1	225630348	WEDQILWGKOJPKR-IBGZPJMESA-N	315.225	3.541	0	50	DHAA	
C[C@H]1CN(C(=O)c2ccoc2C2CC2)C[C@@H](c2ccsc2)O1	253395867	UCNVTMJTYYNJSH-NHYWBVRUSA-N	317.410	3.821	0	50	DHAA	
O=C(O)[C@H]1CC[C@H](C(=O)N2CCCCC[C@H]2c2ccco2)CC1	262697631	GVURHEDINJPXHA-KKUMJFAQSA-N	319.401	3.614	0	50	DHAA	
Cc1ccc([C@H](C)NCc2csc(-c3ccn(C)n3)n2)cc1	878348326	JCSDGZMMDXXWKC-ZDUSSCGKSA-N	312.442	3.703	0	50	DHAA	
Cc1cc(C2CC2)nc(NC(=O)c2nsc3ccccc23)n1	905659807	SBPKEIJXZCCANP-UHFFFAOYSA-N	310.382	3.524	0	50	DHAA	
CN(C)c1cc(C(=O)NC2C[C@H]3CC[C@H](C2)C3)c2ccccc2n1	1439575815	LRNHAFIVSMSOAE-KBPBESRZSA-N	323.440	3.609	0	50	DHAA	
CC(C)c1ccc([C@H](C)NC(=O)N=S2(=O)CCCC2)cc1	1875298222	RZZQZRLPOZDXGF-ZDUSSCGKSA-N	308.447	3.842	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@@H](F)C3CCC3)[C@@H]2C)cc1F	1875298409	ZRWZNVUFWHYGCA-ZLENFMNRSA-N	323.383	3.677	0	50	DHAA	
COc1ccncc1NC(=O)[C@@H](SC)c1cccc(Cl)c1	2325849914	FKRZMSWJTSIWCD-AWEZNQCLSA-N	322.817	3.786	0	50	DHAA	
O=C(CCCN1CCc2ccccc2CC1)c1ccc(F)cc1	177749	YMNLEQMLMXLPOU-UHFFFAOYSA-N	311.400	3.889	0	50	DHAA	
O=C(COc1ccc(Br)cc1)Nc1ccc(F)cc1	299927	XWBJULLSQGLSEI-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
CCN(CC)C(=O)Nc1ccc(C)c(NC(=O)N(CC)CC)c1	395000	NHQLXARPLGATNF-UHFFFAOYSA-N	320.437	3.742	0	50	DHAA	
COc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1	460813	KZQVLCPIPMAJFT-UHFFFAOYSA-N	320.344	3.888	0	50	DHAA	
O=C(N1CCCC1)n1c(Cc2ccccc2)nc2ccccc21	609200	OXZLBWBCJBFODH-UHFFFAOYSA-N	305.381	3.691	0	50	DHAA	
Cc1ccc(OC(F)F)c(NC(=S)NC2CCCC2)c1	612174	LBMZIEXLYZYWRQ-UHFFFAOYSA-N	300.374	3.825	0	50	DHAA	
c1ccc(Cc2nnc3sc(Nc4ccccc4)nn23)cc1	612957	TZJNCXBPMBICOT-UHFFFAOYSA-N	307.382	3.520	0	50	DHAA	
CCCN(CCC)S(=O)(=O)c1ccc2cc(OC)ccc2c1	1173465	WWHFZNOTNCPQBT-UHFFFAOYSA-N	321.442	3.659	0	50	DHAA	
CCOC(=O)c1cnc2ccc(Br)cc2c1Cl	3118788	YGMLKBFPHVLHGT-UHFFFAOYSA-N	314.566	3.827	0	50	DHAA	
S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1C[C@@H]1CCCO1	4112621	WVRSRNUSCXBXLA-ZZTKBFGJSA-N	319.474	3.587	0	50	DHAA	
CCCC[S@@](=O)[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1	5825281	MJWQPVCTXDHHDO-ZOCZFRKYSA-N	308.443	3.703	0	50	DHAA	
O=C(N[C@H](c1ccc(Cl)cc1)c1cccnc1)c1ccco1	15839920	RQMOKZYQNUXZQE-MRXNPFEDSA-N	312.756	3.847	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)c1	16605114	UGOCEOXZFHNEFQ-CQSZACIVSA-N	311.381	3.566	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1	16609450	QHCGOCLCVWCKGA-DTORHVGOSA-N	303.189	3.635	0	50	DHAA	
COc1cccc(-n2c(=S)[nH]c3sc(C)c(C)c3c2=O)c1	17054704	QZFQGSGPLJJIJQ-UHFFFAOYSA-N	318.423	3.735	0	50	DHAA	
COc1ccc(CCN(C)Cc2ccc(F)c(F)c2)cc1OC	23114965	DJSGLGCQMQQCBC-UHFFFAOYSA-N	321.367	3.657	0	50	DHAA	
COCCN(Cc1cccs1)C(=O)c1cc(C)c(C)s1	52843469	RQAWCVYAJWHVSE-UHFFFAOYSA-N	309.456	3.715	0	50	DHAA	
O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCC[C@@H]1c1nccs1	95356600	JNCCXEVDNLBMBS-OAHLLOKOSA-N	324.409	3.511	0	50	DHAA	
Clc1ccc(-c2cnc(CN3CC[C@]4(CCOC4)C3)o2)cc1	154012420	FLXBREMXNPROPI-KRWDZBQOSA-N	318.804	3.607	0	50	DHAA	
C[C@@H](NC(=O)C1(C(=O)O)CC1)c1ccc(Cl)c2ccccc12	262829610	CBYYWWWEDBMVGW-SNVBAGLBSA-N	317.772	3.535	0	50	DHAA	
Cc1cc([C@H](C)NCC(C)(C)C2(O)CCOCC2)c(C)s1	417382659	OBNHDZNPFTXJGM-ZDUSSCGKSA-N	311.491	3.583	0	50	DHAA	
Cc1cc(CN2CCc3ccc(F)cc3[C@@H](C)C2)oc1C(=O)O	652511339	UPBXYIRYEJOYKW-LBPRGKRZSA-N	317.360	3.587	0	50	DHAA	
Clc1ccc2c(c1)CC[C@@H]2Sc1nc2cncnc2[nH]1	795229330	YLNIMPKGDOLGIZ-LBPRGKRZSA-N	302.790	3.786	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)C2=CCCCC2)cc2sc(N)nc12	827587939	TZADKALXUXMCSN-NSHDSACASA-N	315.442	3.806	0	50	DHAA	
O=C1OCc2ccc(-c3ccc(CN4C[C@H]5CC[C@H](C5)C4)o3)cc21	828323564	MNMWSYQFPFRCGV-OKILXGFUSA-N	323.392	3.849	0	50	DHAA	
O=C(c1ccccn1)[C@H]1CCCN(Cc2cccc3[nH]ccc23)C1	952985441	SQLDPJKZWHTILV-INIZCTEOSA-N	319.408	3.658	0	50	DHAA	
CCCCN(Cc1ccsc1)C(=O)c1sc(N)nc1C	1506400004	LGFBQLXCLQUIQL-UHFFFAOYSA-N	309.460	3.538	0	50	DHAA	
COc1ccc(NC(=O)NCCc2ccco2)c2ccccc12	1673605849	LBZASVWVRIAJOD-UHFFFAOYSA-N	310.353	3.806	0	50	DHAA	
Clc1ccc(N2CCC3(CC2)OCCc2sccc23)nc1	1704334223	GFYALKJBCHFDFI-UHFFFAOYSA-N	320.845	3.865	0	50	DHAA	
CC[C@H]1C[C@@H](O)CCN1Cc1cc(C(F)(F)F)ccc1C	1772712722	PAKNIYWJTABFQU-GJZGRUSLSA-N	301.352	3.749	0	50	DHAA	
O=C(c1[nH]c2ccccc2c1C1CC1)N1CC[C@@H]([C@@H]2CCOC2)C1	1875310531	TVQLQPRHSFAIQI-HUUCEWRRSA-N	324.424	3.544	0	50	DHAA	
Cc1cc(F)ncc1CNCc1ccc(-c2ccccc2)cn1	2325856826	DSQLSUIAMLWREY-UHFFFAOYSA-N	307.372	3.881	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1	358042	HCPVBHZXTMCVFI-UHFFFAOYSA-N	317.389	3.617	0	50	DHAA	
O=C1c2ccccc2C(=O)N1Cc1ccc(Cl)cc1Cl	405109	UJUCVRVGCZLASM-UHFFFAOYSA-N	306.148	3.790	0	50	DHAA	
Cc1ccc(NC(=O)Cn2c(C)cc(=O)c3cccc(C)c32)cc1	460167	NYPYCIIBCIIIMY-UHFFFAOYSA-N	320.392	3.565	0	50	DHAA	
O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cccnc1	476872	FVOUEKIZWSVGMP-UHFFFAOYSA-N	317.320	3.736	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1Cl)c1c(O)cc(O)cc1O	2522115	UWHPVOXQTNTGRM-UHFFFAOYSA-N	313.136	3.536	0	50	DHAA	
CC[C@H](NS(=O)(=O)c1ccc(F)cc1)c1ccc(C)cc1	2767764	DWRBUYVGGYCCRH-INIZCTEOSA-N	307.390	3.564	0	50	DHAA	
CCOC(=O)c1ccccc1-c1cn2cc(Cl)ccc2n1	4024192	DVXLVAJLSACWNU-UHFFFAOYSA-N	300.745	3.831	0	50	DHAA	
CC(=O)c1sc(NC(=O)CSc2ccc(C)cc2)nc1C	4496454	PNJMBAMWBRFLME-UHFFFAOYSA-N	320.439	3.693	0	50	DHAA	
CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1	4809527	NAWPLTDIZJEXQK-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
COc1cc(C)c(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1C	4857979	JHFPAYLYEJGWNA-UHFFFAOYSA-N	322.364	3.615	0	50	DHAA	
CC(C)NCCCn1c(C(C)(C)C)cn2c3ccccc3nc12	4859449	MRDZYMXINCJIEB-UHFFFAOYSA-N	312.461	3.975	0	50	DHAA	
Cc1cccc(OCc2nnc(S)n2Cc2ccccc2)c1	6556996	MBSPMFAGLHRSNC-UHFFFAOYSA-N	311.410	3.503	0	50	DHAA	
Cc1ccccc1[C@@H]1CC(=O)c2c(C)nc(N3CCCC3)nc2C1	9420863	MYTCUPDXOVDULB-HNNXBMFYSA-N	321.424	3.606	0	50	DHAA	
Cc1ccc(-c2ccc3c(c2)C[C@H](CNC(=O)C(C)(C)C)O3)nc1	11840383	SFCWSXQGJNZPOV-MRXNPFEDSA-N	324.424	3.523	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2F)c(C)c1	13326884	WAIJLLVJDJKIKJ-NSHDSACASA-N	321.323	3.688	0	50	DHAA	
Cc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1	19789212	YDJKHTVCSPDZAO-UHFFFAOYSA-N	308.469	3.745	0	50	DHAA	
O=C(c1cn2cc(Cl)ccc2n1)N1CC[C@H]1c1ccccc1	20514504	YUCIEDSJECHXOO-HNNXBMFYSA-N	311.772	3.575	0	50	DHAA	
O=C(O)c1ccc(-c2ccc(Oc3ccc(F)cc3)nn2)cc1	32918463	VSNXRKXARRVLGL-UHFFFAOYSA-N	310.284	3.773	0	50	DHAA	
CC(C)N1CCC[C@@H](CNC(=O)Nc2ccccc2Cl)C1	63784477	NZCHLCNKSWIFTI-ZDUSSCGKSA-N	309.841	3.582	0	50	DHAA	
COCc1ccc(C(=O)NC[C@@H](C)c2ccc(Cl)cc2)o1	97745227	BDBQKSWLJLYYHY-LLVKDONJSA-N	307.777	3.613	0	50	DHAA	
CC1(C)CC/C(=C/c2ccc(Cl)cc2)[C@]1(O)Cn1cncn1	100114551	PPDBOQMNKNNODG-CRPZLVSXSA-N	317.820	3.566	0	50	DHAA	in-vitro
Cc1cc(Cl)ccc1NC(=O)COc1ccc(C=O)cc1F	127097555	ABXRCNDYVZIAJP-UHFFFAOYSA-N	321.735	3.618	0	50	DHAA	
CC(C)(C)OC(=O)c1cc(C(=O)OC(C)(C)C)cc([N+](=O)[O-])c1	145240601	KTCMYTCTXXELJJ-UHFFFAOYSA-N	323.345	3.505	0	50	DHAA	
FC(F)(F)c1cnc(NCc2nnc(C3CC3)o2)c(Cl)c1	170086228	ACTZCTBUGGZCKR-UHFFFAOYSA-N	318.686	3.626	0	50	DHAA	
COc1ccc([C@H](C)Nc2cccc3c2OCCO3)c(F)c1	179999697	PKRQMSSTWKMIDY-NSHDSACASA-N	303.333	3.779	0	50	DHAA	
C[C@@H](c1cccnc1)N(C)C(=O)c1ccccc1OC(F)(F)F	180178436	WSDWIJLDEINSSW-NSHDSACASA-N	324.302	3.813	0	50	DHAA	
CCC1CCC(CNC(=O)c2ccccc2[S@@](=O)CC)CC1	195705960	YRNZEXNQXHHIHW-MRHLONDUSA-N	321.486	3.760	0	50	DHAA	
Cc1cc(CN2CCC(c3nc4c(C)cccc4[nH]3)CC2)on1	215433464	FNJHBBFEWZLZLU-UHFFFAOYSA-N	310.401	3.547	0	50	DHAA	
COc1cccc([C@@H]2CCN2Cc2ccc(-c3ccn[nH]3)o2)c1	215980815	JDWMOOFUSUJPKF-KRWDZBQOSA-N	309.369	3.625	0	50	DHAA	
Cc1cc(C(=O)Nc2cc(C[C@@H](C)C(C)(C)C)n[nH]2)ns1	225536270	YSNXFFIRFBOLRP-SECBINFHSA-N	306.435	3.652	0	50	DHAA	
CC(C)c1ccc2c(c1)CCCN2C(=O)NCC(F)(F)F	240551637	GVBHVTGHEVQHRF-UHFFFAOYSA-N	300.324	3.835	0	50	DHAA	
Cc1cccc(-n2nc(C3CC3)nc2Cc2csc(C)n2)c1	670452797	UDBZAENOXRTIGK-UHFFFAOYSA-N	310.426	3.809	0	50	DHAA	
CCc1cc(CN(C)Cc2c(C)cc(C)cc2-n2cccn2)on1	823565498	GQDNLLZTFBIHOU-UHFFFAOYSA-N	324.428	3.672	0	50	DHAA	
Clc1ccc(CN[C@H]2CCCN(Cc3cccs3)C2)o1	1506423175	UCYIACJWLKTXOX-LBPRGKRZSA-N	310.850	3.749	0	50	DHAA	
OC[C@H]1CCC[C@@H](n2ccnc2-c2cccc(O)c2Cl)C1	1857729409	ZNICHDIBLZRHMF-NWDGAFQWSA-N	306.793	3.633	0	50	DHAA	
CC(C)c1ccc(C(=O)NC[C@H]2CCC[C@@H](C3CC3)O2)c(O)c1	1875357782	WLXKOQOJIYKHBG-QAPCUYQASA-N	317.429	3.593	0	50	DHAA	
COc1cc(C2(F)CN(c3ncc(Cl)s3)C2)ccc1F	1875405210	AFLYRJQFVJXFEV-UHFFFAOYSA-N	316.760	3.629	0	50	DHAA	
COc1cccc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)c1	2325742188	BCKJEXUXTSKUNJ-SJORKVTESA-N	313.441	3.505	0	50	DHAA	
Fc1ccccc1C[C@@H]1CCN(Cc2cccc3nccn23)C1	2325856574	VUHBOXMFPGPSFG-HNNXBMFYSA-N	309.388	3.538	0	50	DHAA	
CC(C)Cc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1	2838417	ZQCBSLHJURCUNB-HUUCEWRRSA-N	309.475	3.552	0	50	DHAA	
CCC[C@H](Cc1ccccc1)C(=O)OCC(C)(C)CN(C)C	2998543	FZHTXISFMCZHLX-QGZVFWFLSA-N	305.462	3.776	0	50	DHAA	
Cc1ncsc1CCOC(=O)C12CC3CC(CC(C3)C1)C2	3995749	GRWCESLBJAJTBF-UHFFFAOYSA-N	305.443	3.754	0	50	DHAA	
CCCCC(=O)Nc1cc(NC(=O)c2ccco2)ccc1C	4841151	BCSQWRZYNRCFOU-UHFFFAOYSA-N	300.358	3.969	0	50	DHAA	
CC(=O)Oc1ccccc1C(=O)Nc1ccc(Cl)cc1C	4841457	XSBIKAFAXDYEES-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
O=C(CSc1ccc2ccccc2n1)NC1CCCCC1	5627503	GWEMHZZPNOOTTH-UHFFFAOYSA-N	300.427	3.776	0	50	DHAA	
CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1	6747426	GPEJILTYXWDYAD-UHFFFAOYSA-N	313.397	3.626	0	50	DHAA	
O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1ccc(F)cc1	10296486	GIGWWDIHSRSLBZ-QGZVFWFLSA-N	315.344	3.636	0	50	DHAA	
COCc1ccc(CN2Cc3cc(Cl)ccc3O[C@H](C)C2)o1	12078153	CIONRGRYUUHCSV-GFCCVEGCSA-N	321.804	3.863	0	50	DHAA	
O=C(NC[C@@H]1CCCO1)c1sc2cc(F)ccc2c1Cl	16603743	ZLEZPFSBALKXDB-VIFPVBQESA-N	313.781	3.603	0	50	DHAA	
Cc1ccccc1Nc1nc(N)nc(-c2cc3ccccc3o2)n1	16995108	OHVAMBFSTMFHRH-UHFFFAOYSA-N	317.352	3.919	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)c1cc(C(F)(F)F)n(C)n1	21806779	VNNITBLYSYATMF-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
C/C=C(\C)CN1CC[C@]2(CCCN(C(=O)CCC(C)C)C2)C1	67850756	FTSHTMLRUAELSH-QPUGPGLDSA-N	306.494	3.703	0	50	DHAA	
COCCN1CCC[C@@H](CCc2cccc(C(F)(F)F)c2)C1	72153383	LSUFFMJSAIZOBR-HNNXBMFYSA-N	315.379	3.996	0	50	DHAA	
CCc1ccccc1OC1CN(C(=O)c2ccc(C)cc2F)C1	91305824	QHCYXIQJMPABAN-UHFFFAOYSA-N	313.372	3.600	0	50	DHAA	
CCOCCN(C)C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1	93369638	UIJRXYQRKMEZRD-AWEZNQCLSA-N	306.450	3.723	0	50	DHAA	
CC[C@@H]1C=CCN1C(=O)Nc1ccc(Cn2nc(C)cc2C)cc1	96150405	GJUXLRKREZUEPF-GOSISDBHSA-N	324.428	3.731	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccsc3)no2)C1	109476758	QJQNDTIDUFSJDF-LLVKDONJSA-N	319.430	3.550	0	50	DHAA	
O=C(c1c(O)cccc1F)N1CCC[C@@H](c2ccccc2)CC1	122850505	KTNOBZBBXLPYTF-OAHLLOKOSA-N	313.372	3.941	0	50	DHAA	
Cc1nn(C(F)F)c(C)c1CC(=O)N1C[C@@H](C)c2ccccc21	124154384	YTEVONSKLNBIOL-SNVBAGLBSA-N	319.355	3.588	0	50	DHAA	
c1ccc(-c2noc(-c3cncnc3NC3CCCCC3)n2)cc1	169776353	DMJNTXZYBWFCGW-UHFFFAOYSA-N	321.384	3.938	0	50	DHAA	
C[C@@H](Nc1cc(F)ccc1OC[C@H]1CCCO1)c1ccncc1	170592755	LXVYWXSVJJTCIT-CZUORRHYSA-N	316.376	3.952	0	50	DHAA	
CCNc1ccc(Cl)cc1NC(=O)Cc1ccc(C)nc1	170592980	LVPCNXJJDLMCHK-UHFFFAOYSA-N	303.793	3.656	0	50	DHAA	
COc1ccccc1SCc1cc(=O)oc2cc(O)ccc12	194866184	LMPONRZIBZVWHM-UHFFFAOYSA-N	314.362	3.800	0	50	DHAA	
O=C(c1ccsc1)N1CCCC[C@H]1CCc1ccccn1	219567085	LUIDMSMWNQVSKL-INIZCTEOSA-N	300.427	3.771	0	50	DHAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1cccc2cccnc12	242302387	YSEDTRIIHSNJFJ-NXHRZFHOSA-N	324.424	3.541	0	50	DHAA	
CC(C)N(C[C@H]1C[C@H]1C)C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	252486949	POFDVCWVOVTHHK-AEYPOQCISA-N	319.489	3.601	0	50	DHAA	
Cc1ccc(C[C@H]2CCCN2Cc2ccc(C(=O)O)cc2)cc1	263572025	KHLAQYRWFHXUBY-LJQANCHMSA-N	309.409	3.900	0	50	DHAA	
O=C(Nc1cccnc1O)N1CCCCC[C@@H]1c1ccco1	299784730	UUCIKWCSCYUWET-CYBMUJFWSA-N	301.346	3.529	0	50	DHAA	
O=C(O)c1ccc2c(c1)CCN2C(=O)c1csc2ccccc12	320385496	LQTJRTZIRUBBMD-UHFFFAOYSA-N	323.373	3.802	0	50	DHAA	
Cc1nnccc1NC(=O)N1CC2(CCC2)[C@H]1c1ccccc1	333562583	WSNVQIQXBAFOML-MRXNPFEDSA-N	308.385	3.544	0	50	DHAA	
COc1ccc2c(c1F)CC[C@H]2Nc1ccc2c(c1)ncn2C	343798472	PJBUXUZVOPEDOC-CQSZACIVSA-N	311.360	3.820	0	50	DHAA	
CC(C)CC(C)(C)NC(=O)N(C)Cc1cnc2ccccc2n1	820988949	GXHVQZHQAPFTDN-UHFFFAOYSA-N	314.433	3.596	0	50	DHAA	
CC[C@H](NC(=O)C1CCC(O)CC1)c1cccc2ccccc12	899655764	NGHJPSIWUGHDAU-RJYAGPCLSA-N	311.425	3.958	0	50	DHAA	
Cc1cc(F)ccc1N1CCC(N(C)Cc2nccs2)CC1	952976076	QYWRLUBWFNAKDS-UHFFFAOYSA-N	319.449	3.691	0	50	DHAA	
CC[C@H](c1ccccc1)N1CCC[C@H](CN=S(C)(C)=O)C1	952994141	VLSUNPHSEASGTC-NVXWUHKLSA-N	308.491	3.577	0	50	DHAA	
CCCCN(Cc1ccc(C)cc1)C(=O)c1cc(O)ccc1N	1529099182	SMYNPSJFSOAVTN-UHFFFAOYSA-N	312.413	3.725	0	50	DHAA	
CCc1cc2c(N[C@H](CC)c3noc(C)n3)nc(C)nc2s1	1651602578	LBFUYOYUOWOTOG-GFCCVEGCSA-N	317.418	3.817	0	50	DHAA	
CCN(C)Cc1cn([C@@H](C)c2csc3ccccc23)nn1	2325771044	ZPRSREQOINFSLT-LBPRGKRZSA-N	300.431	3.554	0	50	DHAA	
CC[C@@H](NCC1(c2ccccc2)CC(F)(F)C1)c1cncnc1	2325773885	RWOPCNYHZMALFO-MRXNPFEDSA-N	317.383	3.884	0	50	DHAA	
CC1(C)CC[C@@H](N[C@@H]2CCCOC23CCOCC3)c2ccoc21	2325783774	ZZTWKYPVGYZGPI-HZPDHXFCSA-N	319.445	3.710	0	50	DHAA	
CC1(C)C=C(N=c2cc(-c3ccc(Cl)cc3)[nH][nH]2)CC(=O)C1	2325809503	CBDXCVJLJRHBSE-UHFFFAOYSA-N	315.804	3.837	0	50	DHAA	
C[C@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1	318950	AMBMOHRJMZFHBK-QGZVFWFLSA-N	308.425	3.529	0	50	DHAA	
CCN(CC)C(=O)c1c(-c2ccccc2)csc1NC(C)=O	346151	RUDSSILHSDPLMR-UHFFFAOYSA-N	316.426	3.856	0	50	DHAA	
COc1ccccc1NC(=O)c1c(N)sc2c1CCCCC2	432506	MIPUPSJJIYTWGH-UHFFFAOYSA-N	316.426	3.860	0	50	DHAA	
Cc1sc2nc[nH]c(=O)c2c1-c1ccc(Br)cc1	957821	BHFPSBNWRWHTGT-UHFFFAOYSA-N	321.199	3.723	0	50	DHAA	
Cc1nn(C(=O)c2c[nH]c3ccccc23)c(N)c1-c1ccccc1	1075578	UBAOZWZNNQJLED-UHFFFAOYSA-N	316.364	3.611	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1	2527187	ARCRECZRQVSYIP-UHFFFAOYSA-N	307.365	3.656	0	50	DHAA	in-vitro
COCCNCCOc1ccc(C(C)(C)c2ccccc2)cc1	3000792	FOCRVTZMMYEUOF-UHFFFAOYSA-N	313.441	3.627	0	50	DHAA	
COc1ccc(C)cc1NC(=O)Nc1cc(C)ccc1OC	4557368	RRLDHAKLXILFIG-UHFFFAOYSA-N	300.358	3.965	0	50	DHAA	
CC(C)COc1ccccc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	8723007	WSXYVWNIJHEZJR-ZIAGYGMSSA-N	319.401	3.551	0	50	DHAA	
CCc1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1	10334967	VXJLMKKZMAMCGC-UHFFFAOYSA-N	311.381	3.592	0	50	DHAA	
COc1cccc([C@H]2C[C@H](c3cccc(C)c3)n3ncnc3N2)c1	13131270	KASQGAAHSIKCDG-QZTJIDSGSA-N	320.396	3.741	0	50	DHAA	
CCCOc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O	16819032	PNRFQFFADCPFCL-HUUCEWRRSA-N	313.397	3.711	0	50	DHAA	
COc1cccc(F)c1-c1nc2cnn(-c3ccccc3)c2[nH]1	48422353	QJNFMTARJGYPHX-UHFFFAOYSA-N	308.316	3.563	0	50	DHAA	
CC[C@@H](C(=O)N1CC=CCC1)n1cc(C(C)=O)c2ccccc21	55108142	KFSAFHDLDIPGIR-KRWDZBQOSA-N	310.397	3.584	0	50	DHAA	
COc1ccc2c(c1)O[C@H](C)CN(Cc1c(F)cccc1F)C2	55576082	REPHDVNGYWDYCG-GFCCVEGCSA-N	319.351	3.757	0	50	DHAA	
Cc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccccc1	65365559	SXRYNZVVGXLTPI-KRWDZBQOSA-N	317.392	3.963	0	50	DHAA	
COc1ccc(-c2cc(C)nc(-c3ccccc3O)n2)c(OC)c1	67675789	MOIZUZQBJBOMSX-UHFFFAOYSA-N	322.364	3.842	0	50	DHAA	
CC[C@H](NC1CCC2(CCNCC2)CC1)c1cc(C)ccn1	67784712	SZDQTFRIJDSRIM-KRWDZBQOSA-N	301.478	3.743	0	50	DHAA	
O=C(c1c(Cl)ncnc1Cl)c1ccnc2ccccc12	75629421	UIUSRXWTYRMVMD-UHFFFAOYSA-N	304.136	3.563	0	50	DHAA	
Cc1ccccc1-c1nc(Br)c(Br)[nH]1	214480906	QJDDBWKAQZBURC-UHFFFAOYSA-N	315.996	3.910	0	50	DHAA	
CN(C[C@H](O)c1ccccc1Cl)[C@H]1CCc2ccccc21	247961525	FJEXHQGYPHSXAD-ROUUACIJSA-N	301.817	3.993	0	50	DHAA	
C[C@@H]1CCN(Cc2ncnn2C(C)(C)C)[C@@H](c2ccco2)C1	253392642	SCYKMURPJHQTAL-ZIAGYGMSSA-N	302.422	3.599	0	50	DHAA	
Cc1cccc(CN(Cc2ccccn2)[C@@H]2CCCNCC2)c1	275495074	AVTOVKVTZKDIBM-HXUWFJFHSA-N	309.457	3.534	0	50	DHAA	
CO[C@H]1CCC[C@H](CC(=O)Nc2cnccc2OC(C)(C)C)C1	281393152	ZAXZFCKZYNCIPB-KBPBESRZSA-N	320.433	3.793	0	50	DHAA	
CCc1ccc(O)c(-c2nc([C@@H]3CCOC(C)(C)C3)no2)c1	651442411	WGGOINRVYYBMSE-GFCCVEGCSA-N	302.374	3.677	0	50	DHAA	
CCc1ccc([C@H]2CCCN2C(=O)c2ccnn2C2CCC2)o1	933097445	PDTBGZPRBPJNAR-OAHLLOKOSA-N	313.401	3.741	0	50	DHAA	
Cc1ccc(N2CCC(NCc3nccn3C(C)C)CC2)cc1	1506402873	KTQNZPSZTSIEEI-UHFFFAOYSA-N	312.461	3.531	0	50	DHAA	
CN(Cc1nc2ccc(Cl)cc2[nH]1)C(=O)[C@H]1CC=CCC1	1506418004	DHDXRTVWJWIZKE-NSHDSACASA-N	303.793	3.531	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccc(O)cc2F)C[C@H](C(C)C)O1	1529186551	HXNMFSUAEAVEKD-RHSMWYFYSA-N	323.408	3.587	0	50	DHAA	
C[C@@H](NC(=O)C[C@H]1OCC[C@H]1C)c1ccc(C(F)(F)F)cc1	1875293393	OGPPKKOVPHEWKX-JTNHKYCSSA-N	315.335	3.698	0	50	DHAA	
CC1(C)CN[C@H](Cc2nc(-c3cccc4ccccc34)no2)C1	2325767058	TZMKMPXOTMNHEI-CQSZACIVSA-N	307.397	3.820	0	50	DHAA	
Cc1ccc2c(NCc3nnc(C(C)C)n3C)ccnc2c1C	2325805920	DTNHCSJAKHLDBT-UHFFFAOYSA-N	309.417	3.716	0	50	DHAA	
CCc1c[nH]c2ncc(-c3cccc(C(=O)N(C)C)c3F)cc12	2325840096	OULKGZKUAZTVKH-UHFFFAOYSA-N	311.360	3.633	0	50	DHAA	
Cc1ccn(-c2ccc3cc(-c4ccccc4)c(=O)oc3c2)n1	269279	HATLMHBLUAELGS-UHFFFAOYSA-N	302.333	3.954	0	50	DHAA	
C[C@@H](NS(=O)(=O)c1ccccc1)c1cccc2ccccc12	405620	FYYCWPDVKTYDAZ-CQSZACIVSA-N	311.406	3.879	0	50	DHAA	
CCN(CC)c1ccc([C@H](O)c2nc3ccccc3n2CC)cc1	432215	WJQUFAWGDIGELJ-IBGZPJMESA-N	323.440	3.984	0	50	DHAA	
COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)c(C)c1	618940	HSISCGUBPJBNRN-UHFFFAOYSA-N	306.365	3.943	0	50	DHAA	
CC[C@@H](Oc1ccccc1)C(=O)NCCCCc1ccccc1	2790548	LDQRRMKXMRDJIH-LJQANCHMSA-N	311.425	3.983	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)cc1	10296819	ZKFNVZYYRKIFOE-SFHVURJKSA-N	311.381	3.805	0	50	DHAA	
CC(C)(O)c1nc2ccccc2n1Cc1ccccc1Cl	8785923	COULFSFCWJWTLL-UHFFFAOYSA-N	300.789	3.965	0	50	DHAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccccc1C(F)(F)F	55543716	MQODCIHAJKQGSP-CQSZACIVSA-N	315.335	3.623	0	50	DHAA	
Sc1nnc(-c2csc3c2CCCC3)n1Cc1ccco1	17054412	MBKGVUAOLGUTSR-UHFFFAOYSA-N	317.439	3.815	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2ccccn2)n(-c2ccccc2)n1	61719040	VSDDYELZMSEMBT-UHFFFAOYSA-N	306.369	3.643	0	50	DHAA	
CCOC[C@H]1CCN(C(=O)c2cscc2-c2ccccc2)C1	354906564	VQOVMYHGSUFMST-AWEZNQCLSA-N	315.438	3.914	0	50	DHAA	
CC(=O)N(CCCN(C)C)[C@H]1CCCC[C@@H]1C1=CCCCC1	5378062	LQSOSWGLYWPBCY-MOPGFXCFSA-N	306.494	3.846	0	50	DHAA	
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccccc1Cl	6819434	QEPVYHVGKQKWGZ-MFKMUULPSA-N	321.804	3.559	0	50	DHAA	
CC[C@H]1CCCCN1CCCNC(=O)c1cc(C)ccc1C	72116015	GPZRJEUFIUJCLV-KRWDZBQOSA-N	302.462	3.688	0	50	DHAA	
Cc1cccc2c(CN3CCC[C@]4(C3)CN(C)C(=O)O4)cccc12	72475736	RBDFUHKWHVPZBQ-HXUWFJFHSA-N	324.424	3.565	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2ccc(-n3ccnc3)cc2)no1	215642145	FOFFKGVMEFANSA-IBGZPJMESA-N	322.412	3.896	0	50	DHAA	
CCN(C[C@@H]1CCOC1)C(=O)[C@H]1C[C@H]1c1cccc2ccccc12	242389633	ZZAUZUMEHNMNJA-YSSFQJQWSA-N	323.436	3.828	0	50	DHAA	
C[C@H](CN1CCCC[C@H]1C(=O)O)c1ccc(C(F)(F)F)cc1	263441734	WSHSISSKBSVSLU-RISCZKNCSA-N	315.335	3.748	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc2c(c1)CCC2)c1ccc2c(c1)OCO2	20551187	DXUCNRAAQRCDIF-GFCCVEGCSA-N	324.380	3.787	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cnc(C)cn2)C1	91965304	XULCSWOTTKJTLY-SFHVURJKSA-N	301.434	3.660	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)N(C)CCc1c(C)n[nH]c1C	299792226	FLBBOMKHIULNMQ-UHFFFAOYSA-N	320.824	3.695	0	50	DHAA	
FC(F)(F)[C@@H]1CCC[C@@H](c2nc(Cc3cccnc3)no2)C1	273675309	GJUUGLGPKKJQBV-VXGBXAGGSA-N	311.307	3.892	0	50	DHAA	
CC(C)Oc1cccc(CN2C[C@H](C)NC(=O)c3ccccc32)c1	170607301	NGZJWOQTLQZFLY-HNNXBMFYSA-N	324.424	3.612	0	50	DHAA	
CCOc1ccc(CNCCc2c[nH]c3ccccc23)cc1OC	5051138	RSOCFTQYHGQQGV-UHFFFAOYSA-N	324.424	3.908	0	50	DHAA	
COc1cccc(CN(C)Cc2nc(-c3ccoc3)oc2C)c1	11998499	FKOVTBQXOLSXBF-UHFFFAOYSA-N	312.369	3.884	0	50	DHAA	
CC(C)C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)(C)C	12381839	VLIACWCXDMULSZ-UHFFFAOYSA-N	301.390	3.520	0	50	DHAA	
COc1cc(NC(=O)N2CCC[C@@H]2c2ccco2)cc(OC)c1	15837988	HXPMZULQTOACFA-OAHLLOKOSA-N	316.357	3.666	0	50	DHAA	
CCOC(=O)/C=C/c1nn(Cc2ccccc2)c2ccccc12	1875361414	ZUBRESWBTNJKCY-OUKQBFOZSA-N	306.365	3.661	0	50	DHAA	
COc1cccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)c1	13127396	SYMWRIYHMQTJMC-UHFFFAOYSA-N	312.325	3.592	0	50	DHAA	
Cc1ccc2oc(SC[C@H]3CCC[C@H](C4CC4)O3)nc2n1	2325793885	KOPHUNXCVDCTJO-CHWSQXEVSA-N	304.415	3.971	0	50	DHAA	
Cc1n[nH]cc1C(=O)OCc1ccc(Oc2ccccc2)cc1	2325855457	BHEYSSRIGGJLAV-UHFFFAOYSA-N	308.337	3.867	0	50	DHAA	
COC(=O)c1ccc(CSc2nc3ccccc3s2)o1	35772	XHARXDVWMOJJMT-UHFFFAOYSA-N	305.380	3.968	0	50	DHAA	
Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3)sc2n1	75088	PNSSBAXMJPAUBV-UHFFFAOYSA-N	300.358	3.865	0	50	DHAA	
O=S(=O)(c1ccccc1)c1ccccc1[C@H](O)c1ccccc1	293598	VKAZBZPXDKFVLT-LJQANCHMSA-N	324.401	3.601	0	50	DHAA	
CNc1ccccc1C(=O)OCc1ccc(Br)cc1	462000	KDLZAMKCASMZFO-UHFFFAOYSA-N	320.186	3.848	0	50	DHAA	
CC(C)Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1	470267	QCMFXPGJIZWWGQ-UHFFFAOYSA-N	321.417	3.503	0	50	DHAA	
COc1ccc(CNC(=O)CSCc2ccc(C)cc2)cc1	565919	HTVHFCOYXBNXQC-UHFFFAOYSA-N	315.438	3.553	0	50	DHAA	
COc1cc(C)c(CN2CCN(c3ccccc3)CC2)cc1C	1227423	NFGJGJHFBGZVMK-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCOC(=O)c1cnc(SC)nc1Sc1ccc(C)cc1	1398547	APZNTEUXWLQMGQ-UHFFFAOYSA-N	320.439	3.835	0	50	DHAA	
O=c1c2c(nc3n1CCS3)-c1ccccc1CC21CCCCC1	2464402	UZJDMJMLEWLPAV-UHFFFAOYSA-N	324.449	3.774	0	50	DHAA	
Cc1ccc(OCCCCn2cnc3ccccc3c2=O)c(C)c1	2863276	JASXZVGMVFQIEG-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CCCCc1ccc(NS(=O)(=O)Cc2ccccc2)cc1	2901190	UWCDMLSNUZXKAP-UHFFFAOYSA-N	303.427	3.971	0	50	DHAA	
CC[C@@H](O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	3149470	JMDRSUYRUDUONP-GDBMZVCRSA-N	324.376	3.792	0	50	DHAA	
CN1c2ccccc2[C@@](O)(C(F)(F)F)[C@@H]1CCc1ccccc1	3884031	ISPQSQMCJJXWFH-IRXDYDNUSA-N	321.342	3.888	0	50	DHAA	
O=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccco1	4758446	ZTOPKRYAZNNZDD-UHFFFAOYSA-N	306.365	3.950	0	50	DHAA	
O=C(CSc1cccc2cccnc12)NC1CCCCC1	5771122	VNNFYUPOSBIETB-UHFFFAOYSA-N	300.427	3.776	0	50	DHAA	
CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccccc1	6697579	FTJIGUQOHXMUHO-UHFFFAOYSA-N	321.380	3.707	0	50	DHAA	
O=C1COc2ccc(Cl)cc2N1Cc1ccccc1Cl	9226128	CFTBQLYQKJQGIU-UHFFFAOYSA-N	308.164	3.919	0	50	DHAA	
Cc1ccsc1C(=O)[C@H]1CCCN(Cc2ccc(O)cc2)C1	11815020	WSORWUCARJFHLM-HNNXBMFYSA-N	315.438	3.857	0	50	DHAA	
CCCCNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1	12138615	XIQCGIKQQZLFNV-UHFFFAOYSA-N	311.385	3.861	0	50	DHAA	
Cc1scc(C(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1C	13328876	DFQGEQHEXSADCY-JTQLQIEISA-N	303.383	3.585	0	50	DHAA	
Cc1cccc(CS(=O)(=O)N[C@H](C)c2cc(C)ccc2C)c1	13648713	ZEHZDZBESWULCS-MRXNPFEDSA-N	317.454	3.792	0	50	DHAA	
CCC[C@@H](O)c1nc2ccccc2n1CCOc1ccccc1	15922102	TUKLKLIPZPAQIH-GOSISDBHSA-N	310.397	3.949	0	50	DHAA	
COCc1ccc(C(=O)Nc2ccnc3ccc(Cl)cc23)o1	16943021	COGGONVUHNXNOO-UHFFFAOYSA-N	316.744	3.880	0	50	DHAA	
Cc1nc(CCN2CCC(Oc3ccccc3F)CC2)cs1	19144479	WEUIRXQVZLGZEC-UHFFFAOYSA-N	320.433	3.677	0	50	DHAA	
Cc1noc2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12	20605553	GRHMYIITHKQJQZ-UHFFFAOYSA-N	304.252	3.865	0	50	DHAA	
Cc1cccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccccc2)c1	65364798	PLVYMDNDQZBXGN-QGZVFWFLSA-N	317.392	3.963	0	50	DHAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)CCc1ccncc1	70884828	PTKBIPVMBLEPFR-MRXNPFEDSA-N	310.441	3.887	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCCn2ccnc2C)C1	91713858	INXDCVPYFBJCGX-LJQANCHMSA-N	317.477	3.957	0	50	DHAA	
CNC(=O)c1cc(-c2cnn(CCC(C)C)c2)ccc1Cl	96153309	VKGUMSGRSQSVRI-UHFFFAOYSA-N	305.809	3.609	0	50	DHAA	
CC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	100006264	PJVWKTKQMONHTI-HNNXBMFYSA-N	308.333	3.610	0	50	DHAA	biogenic,fda
CC[C@H](NC[C@@H](O)c1ccccc1F)c1ccc(F)cc1F	130373442	MWELWMJMQZJCNC-DLBZAZTESA-N	309.331	3.878	0	50	DHAA	
Cc1csc(CN(C)C(=O)N[C@@H]2CCCc3sccc32)n1	136583481	VKBRQNIIWDTCPB-GFCCVEGCSA-N	321.471	3.732	0	50	DHAA	
CC(=O)Nc1cc(NC(=O)NCC(C)(C)C(C)C)ccc1F	187532106	NAFOABZBGRBRLO-UHFFFAOYSA-N	309.385	3.588	0	50	DHAA	
CCC[C@@]1(COC)CCCN1C(=O)Nc1c(C)noc1C1CC1	194836953	QSGXTJOCGZNISX-KRWDZBQOSA-N	321.421	3.673	0	50	DHAA	
CCn1ccc2c(CN(C)[C@@H](COC)c3ccccn3)cccc21	215496398	UXWNVSRMQVNYDS-FQEVSTJZSA-N	323.440	3.876	0	50	DHAA	
COc1ccc(-c2c(O)c(-c3ccccc3)n(C)c2C=O)cc1	221528560	GHKVYTZUHSDCOQ-UHFFFAOYSA-N	307.349	3.886	0	50	DHAA	
CC(C)(COCc1ccccc1)NC(=O)c1ccoc1Cl	252484100	FOUIMLGGGQKLDT-UHFFFAOYSA-N	307.777	3.658	0	50	DHAA	
CC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)c1	294295348	VXUPYJUAUQPCQP-NJAFHUGGSA-N	317.429	3.692	0	50	DHAA	
OCc1cc(-c2ccc(OCc3ccccc3)c(F)c2)ccn1	426514653	MJYOBMGXEFXOSW-UHFFFAOYSA-N	309.340	3.959	0	50	DHAA	
CCC[C@@]1(CO)CCCN1C(=O)c1cc2cc(C)ccc2s1	487495568	GRMUEQFBOWUMHR-SFHVURJKSA-N	317.454	3.977	0	50	DHAA	
CCN(Cc1ccoc1)C(=O)c1ccc2c(C)cc(O)nc2c1	673588025	LYRDXTCFCNVFEC-UHFFFAOYSA-N	310.353	3.504	0	50	DHAA	
Cc1ccc(C(C)C)c(OCC(=O)N2CCC[C@@](C)(F)C2)c1	857516074	DMYCCDXNDMUGTN-GOSISDBHSA-N	307.409	3.848	0	50	DHAA	
Cc1ccc(NC2(C(=O)N3CCSCC3)CCCCC2)cc1	952966858	XDNDXWNKSWIJJW-UHFFFAOYSA-N	318.486	3.685	0	50	DHAA	
Fc1cc(-c2cc(N3CCCCC3)ncn2)c2ncccc2c1	1506407330	UOEXUVUFLHZIIC-UHFFFAOYSA-N	308.360	3.821	0	50	DHAA	
Fc1ccc(CNCc2n[nH]c3c2CCCCC3)c(Cl)c1	1506417026	JYDQSWUYOKDYDG-UHFFFAOYSA-N	307.800	3.761	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCCCC2)c1ccc2nonc2c1	1639731954	HKMRLUQRDKFRSM-UHFFFAOYSA-N	307.353	3.744	0	50	DHAA	
CCN1CCC[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C1	57476	KTHVBAZBLKXIHZ-IBGZPJMESA-N	323.436	3.846	0	50	DHAA	in-man
COc1cccc(OC)c1OC(=O)Nc1cc(F)ccc1F	398441	XKIXWLNDPCFPII-UHFFFAOYSA-N	309.268	3.593	0	50	DHAA	
COc1ccc(-c2noc(CCC3CCCC3)n2)cc1OC	618179	KNFIQGDKCHQWNY-UHFFFAOYSA-N	302.374	3.877	0	50	DHAA	
CCOCCCNC(=O)CC(c1ccccc1)c1ccccc1	2819329	RTELYKRWGJVZDP-UHFFFAOYSA-N	311.425	3.751	0	50	DHAA	
CO[C@@H](C(=O)NCCSc1ccc(C)cc1)c1ccccc1	2983763	JESRNBOPHCBXLS-QGZVFWFLSA-N	315.438	3.591	0	50	DHAA	
Cc1ccc(C)c(OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1	4783779	VSRWUQXDRUJGHN-UHFFFAOYSA-N	313.441	3.767	0	50	DHAA	
CCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1	6415677	CGDYARRNJZYEEL-UHFFFAOYSA-N	315.438	3.929	0	50	DHAA	
Cc1ccc(OC[C@@H](O)Cn2c(C3CC3)nc3ccccc32)cc1	16903139	LEROOUNIGCWUSK-INIZCTEOSA-N	322.408	3.662	0	50	DHAA	
CCCc1[nH]c([C@@H]2CC(=O)N(C(C)C)C2)nc1-c1ccccc1	23581571	HSRKRYIXEUDLJU-OAHLLOKOSA-N	311.429	3.754	0	50	DHAA	
Cc1ccc(C)c(O[C@@H](C)C(=O)N2CCc3sccc3C2)c1	55099457	TWSKURXABQVXQX-AWEZNQCLSA-N	315.438	3.717	0	50	DHAA	
CC(C)n1cc(CN(C)CCCOc2ccc(F)cc2)cn1	55386087	XVDJJSLTWZQMRB-UHFFFAOYSA-N	305.397	3.504	0	50	DHAA	
Cc1nc2nccc(-c3ccc(OCc4ccccc4)cc3)n2n1	57530932	WQOJSPZQFNESHB-UHFFFAOYSA-N	316.364	3.679	0	50	DHAA	
Cc1cc(CN2CCCN(Cc3cccs3)CC2)oc1C	72132974	ZUKUYVMNRIXQAK-UHFFFAOYSA-N	304.459	3.666	0	50	DHAA	
Cc1noc(C)c1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1	77389858	VBFSJKBGINYSET-OAHLLOKOSA-N	302.349	3.798	0	50	DHAA	
O=C(c1cc2c(s1)CCCC2)N1CCC[C@H]1c1cccnc1	78568121	PIZRKPGZJUPXBK-HNNXBMFYSA-N	312.438	3.999	0	50	DHAA	
Cc1nc(NCc2ccc3c(c2)CCCC3)c2c(C)noc2n1	95382465	PYDBFUIJBOXAJI-UHFFFAOYSA-N	308.385	3.726	0	50	DHAA	
COC(=O)Cc1cccc(-c2ccc(OC(F)(F)F)cc2)c1	97757085	GYNYLGXCVXHBQK-UHFFFAOYSA-N	310.271	3.968	0	50	DHAA	
CC[C@H](Nc1cnn(CC(F)F)c1)c1ccc2c(c1)CCO2	182641648	GQHLHCXKTISOBL-AWEZNQCLSA-N	307.344	3.646	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2nc3ccc(F)cc3[nH]2)cs1	216400737	LSWFFEQHTYKOLM-UHFFFAOYSA-N	317.389	3.598	0	50	DHAA	
CC(C)[C@@]1(CO)CCCN(C(=O)c2csc3ccccc23)C1	294963534	YLNRCZMPIQSNEM-SFHVURJKSA-N	317.454	3.772	0	50	DHAA	
Cc1c(C2CCCCC2)noc1NC(=O)c1ncc(F)cc1F	297935649	YVMYNMYGHIBGNH-UHFFFAOYSA-N	321.327	3.956	0	50	DHAA	
CCCn1nccc1C1CCN(C(=O)CC[C@H](C)CC)CC1	367676614	XUVTZVCUVBHJPM-OAHLLOKOSA-N	305.466	3.825	0	50	DHAA	
C[C@@H](NC(=O)c1cc(C(F)F)[nH]n1)c1ccc2c(c1)CCCC2	534644110	ORANJNOPKXKGCD-SNVBAGLBSA-N	319.355	3.717	0	50	DHAA	
FC(F)(F)CN1CCN(Cc2ccccc2-c2ccco2)CC1	952863415	FRHKSSOEGDICFR-UHFFFAOYSA-N	324.346	3.627	0	50	DHAA	
CSC(C)(C)C[C@H](C)NCCc1cnn(-c2ccccc2)c1	952970988	XKXAUNVCHXEJSF-HNNXBMFYSA-N	317.502	3.925	0	50	DHAA	
O=C(N[C@@H]1CCCc2ccccc21)c1cccc2cc(O)ncc12	1618350393	IZRTYRICPAUKCW-GOSISDBHSA-N	318.376	3.748	0	50	DHAA	
CCOc1ccc(C(=O)N2CCC[C@]3(CCC[C@H]3OC)C2)cc1	1704342152	IZKNYMPVQAXKBN-IEBWSBKVSA-N	317.429	3.507	0	50	DHAA	
Oc1ccc(OC(F)(F)F)cc1-c1cccc(-n2cnnc2)c1	1772806468	AGDDFXTWIICKNA-UHFFFAOYSA-N	321.258	3.539	0	50	DHAA	
COc1c(F)ccc(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1F	1857680001	DNKMIDPORCRAJU-TUAOUCFPSA-N	309.356	3.530	0	50	DHAA	
CC1(C)CC[C@H](N[C@H]2CCCOC23CCOCC3)c2ccoc21	2325783773	ZZTWKYPVGYZGPI-HOTGVXAUSA-N	319.445	3.710	0	50	DHAA	
CCN(CC)c1ccc(NC(=O)COc2cccc(C)c2)cc1	146485	BTIFRCIJQVXAER-UHFFFAOYSA-N	312.413	3.859	0	50	DHAA	
O=C(Nc1c(-c2ccccc2)nc2ncccn12)c1ccccc1	193733	HWIXMLAMTFYZKK-UHFFFAOYSA-N	314.348	3.649	0	50	DHAA	
O=C(Oc1ccc(Cl)cc1)c1ccc(Br)o1	358997	HHFZVRUEOLPLGG-UHFFFAOYSA-N	301.523	3.915	0	50	DHAA	
CCOC(=O)CC(c1ccc(OC)cc1)c1ccc(OC)cc1	393272	IKZNGUNYGHRJOE-UHFFFAOYSA-N	314.381	3.789	0	50	DHAA	
CSc1ccc(NC(=O)OCC(=O)c2ccccc2)cc1	397771	YSEDMLQTVICOCO-UHFFFAOYSA-N	301.367	3.840	0	50	DHAA	
CSc1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C)cc1	471975	MJBQPDVFYSPJBT-GFCCVEGCSA-N	319.451	3.548	0	50	DHAA	
COc1ccc(C(=O)c2ccc(-c3ccc(OC)cc3)nc2)cc1	1395468	VXYUNQNOZBKNKO-UHFFFAOYSA-N	319.360	3.997	0	50	DHAA	
O=C(O)c1ccc(OCCCCCCO[C@@H]2CCCCO2)cc1	2576484	BNTAHXSRBNHLSL-KRWDZBQOSA-N	322.401	3.867	0	50	DHAA	
Cc1nc(NC(=O)c2cc(-c3cccs3)on2)sc1C	2802344	SWHJZVFQMAPQBA-UHFFFAOYSA-N	305.384	3.729	0	50	DHAA	
c1ccc(CCN2CCc3onc(-c4ccccc4)c3C2)cc1	12431944	LUQBJYQZGGSUAG-UHFFFAOYSA-N	304.393	3.942	0	50	DHAA	
CCOc1cc(CO)cc(Cl)c1OCc1ccccc1F	16225721	GLUQLIGPKCDUTF-UHFFFAOYSA-N	310.752	3.949	0	50	DHAA	
Cc1cc(C)c(NS(=O)(=O)Cc2ccccc2F)c(C)c1	16579283	SIKKCOWNXAMASZ-UHFFFAOYSA-N	307.390	3.693	0	50	DHAA	
CCc1ccc(CN2CCN(C3CCC(C)CC3)CC2)cc1	19842398	UNEQEEVPWCOSSZ-UHFFFAOYSA-N	300.490	3.945	0	50	DHAA	
CCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	20271126	JGAMKVRDOOSPDE-UHFFFAOYSA-N	322.452	3.775	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@@H]1c1ccccc1F	21791309	RYVNNRMZGGSMEP-OAHLLOKOSA-N	300.333	3.668	0	50	DHAA	
C(=C/c1ccccc1)\CN1CCN(C/C=C/c2ccco2)CC1	22586740	YODSEEILWGKTTL-LUZURFALSA-N	308.425	3.624	0	50	DHAA	
COc1cc(C(=O)c2ccccn2)ccc1OCc1ccccc1	44125989	ZKGQZJBBSBNLBO-UHFFFAOYSA-N	319.360	3.900	0	50	DHAA	
COc1cc(Br)ccc1C(=O)NC1CCCCC1	65337015	HOULYZIFUYMJFL-UHFFFAOYSA-N	312.207	3.520	0	50	DHAA	in-vitro
Cc1cnc(C)c(Oc2cccc(CN3CCCC3)c2F)n1	67894466	OVQJILHFZGKQJL-UHFFFAOYSA-N	301.365	3.621	0	50	DHAA	
CCCc1n[nH]cc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1	77469921	RYHSIMBUQDYPLE-QGZVFWFLSA-N	315.392	3.869	0	50	DHAA	
Cn1cc(Cl)cc1C(=O)N1CCC[C@](C)(c2ccccc2)C1	91586920	HSMYAZYHCREVMC-SFHVURJKSA-N	316.832	3.872	0	50	DHAA	
CC[C@@H](NC(=O)c1sc(C(C)C)nc1C)c1ccncc1	91587470	RTAHNJSCGUFWGM-CYBMUJFWSA-N	303.431	3.851	0	50	DHAA	
COc1ccccc1[C@@H](C)Nc1cccc(C[S@](C)=O)c1	170592764	JBQPHBOVODUTSM-ASSNKEHSSA-N	303.427	3.747	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)Cn1ncc2ccccc21	170622941	NZEOHLZMZZTVKT-DJIMGWMZSA-N	313.445	3.613	0	50	DHAA	
O=C(Cc1ncc(C(F)(F)F)cc1Cl)c1ccccc1O	207277931	AMYGNKMEGPYFFQ-UHFFFAOYSA-N	315.678	3.885	0	50	DHAA	
C[C@@H]1CCC[C@H](C(=O)Nc2c[nH]nc2-c2ccccc2F)C1	225746689	CHOFGFJSKMKTLN-NEPJUHHUSA-N	301.365	3.981	0	50	DHAA	
Cc1cnc(N2CCC(n3c(C)nc4ccccc43)CC2)nc1C	280187688	IMOCIZBHMVGLIL-UHFFFAOYSA-N	321.428	3.593	0	50	DHAA	
CC1(C)[C@H](c2ccccc2)CCN1C(=O)NCc1cccnc1	421815897	VUHZMQQRCIZFOQ-KRWDZBQOSA-N	309.413	3.559	0	50	DHAA	
CCCc1ncc(CN[C@H]2CCc3c2ccc(OC)c3F)o1	453399426	XQYLDDARUBLPGP-AWEZNQCLSA-N	304.365	3.552	0	50	DHAA	
Cc1nc(C)c(CC(=O)NCc2sc(C(C)C)nc2C)s1	534645963	AWGHHRWFBHFCPZ-UHFFFAOYSA-N	323.487	3.507	0	50	DHAA	
CCc1ccc([C@H]2CCCN2C(=O)c2n[nH]c3ccccc23)o1	605133836	BMFQIBQQYQOKKL-OAHLLOKOSA-N	309.369	3.696	0	50	DHAA	
Cc1cc([C@@H](C)NC(=O)NC[C@H]2C(C)(C)C2(F)F)ccc1F	660814933	FYRCDXIZMYXWIC-MFKMUULPSA-N	314.351	3.786	0	50	DHAA	
CN(Cc1ccc2ccccc2c1)C(=O)[C@@H](O)c1ccccc1	728122780	XSJQAUADNPAIMU-IBGZPJMESA-N	305.377	3.532	0	50	DHAA	
CCN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1(C)C	823112152	JDSGETLJTWJXPE-UHFFFAOYSA-N	318.358	3.761	0	50	DHAA	
O=C(Nc1csnc1-c1ccccc1)[C@@H]1CCO[C@H]1C1CC1	903628106	KEYOMFUVEKNZMA-CJNGLKHVSA-N	314.410	3.564	0	50	DHAA	
COc1ccccc1-c1noc([C@@H]2Cc3cccc(C)c3O2)n1	904269864	DLBLNGBQCADGCS-HNNXBMFYSA-N	308.337	3.730	0	50	DHAA	
Cc1ccc(N2CCC(NC[C@H]3CCCOC3)CC2)cc1Cl	1506413793	VRQAGOYUPMXWQM-OAHLLOKOSA-N	322.880	3.633	0	50	DHAA	
CC(=O)NC(C)(C)C[C@@H](C)NCc1ccc(Cl)cc1Cl	1506430457	BBBFSFQVKSOOCC-SNVBAGLBSA-N	317.260	3.776	0	50	DHAA	
Cc1ccccc1[C@H](C(=O)O)N(C)C[C@@H]1C[C@H]1c1ccccc1	1875282991	ANCHWASKUGTVNN-YTQUADARSA-N	309.409	3.856	0	50	DHAA	
Cc1nn(C)c(C)c1[C@H](C)NCc1ccc(-c2ccncc2)cc1	2325742983	JHIHDWYNQAQOCZ-AWEZNQCLSA-N	320.440	3.950	0	50	DHAA	
C[C@@H](NC(=O)C12CC1C2)c1cccc(NC(=O)c2ccccc2)c1	2325898190	WNUVBTXYLGEVRY-CETSPDHXSA-N	320.392	3.526	0	50	DHAA	
O=C(O)C[C@@H](c1ccccc1)c1cc(Br)ccc1O	312400	FBEXBGDUKSAFSF-LBPRGKRZSA-N	321.170	3.761	0	50	DHAA	
COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC	313676	SNIVTDKXHNRTHM-UHFFFAOYSA-N	315.369	3.517	0	50	DHAA	
O=C(Nc1ccccc1Cl)c1cncc(Br)c1	362441	DOKMVRWRKYSZFM-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1	407290	QDYDNKAVIIBNDO-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
O=C(N1N=C(c2ccccc2)C[C@H]1c1ccccc1)C(F)(F)F	433604	RQJFFFLFFSHBSE-HNNXBMFYSA-N	318.298	3.927	0	50	DHAA	
C/C(=C/c1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1	463354	ITKPHJJQDYEBHG-NXVVXOECSA-N	324.399	3.578	0	50	DHAA	
Cc1cccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)O)c1	464563	ZMQQHRJMPRPNFG-XNTDXEJSSA-N	315.756	3.504	0	50	DHAA	
CC(=O)Nc1ccccc1C(=O)OCc1ccccc1Cl	471195	GYQPROBHGRALBK-UHFFFAOYSA-N	303.745	3.655	0	50	DHAA	
COc1ccc(NC(=S)N2N=CC[C@@H]2c2ccccc2)cc1	540902	XFMOPCPDSAHVTD-MRXNPFEDSA-N	311.410	3.825	0	50	DHAA	
COc1ccc(C(=O)Oc2ccc3c(c2)CCCC3)cc1OC	620116	PSMOYCWOVMFBSI-UHFFFAOYSA-N	312.365	3.802	0	50	DHAA	
COc1ccc2c(CCNC(=O)Nc3ccccc3)c[nH]c2c1	2240906	MTODGCFMCKTBSP-UHFFFAOYSA-N	309.369	3.541	0	50	DHAA	
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(F)c1	2754430	QNLOKWVDEGBCNX-UHFFFAOYSA-N	323.371	3.558	0	50	DHAA	
CCOc1ccccc1OCCOc1ccccc1C(C)=O	2983571	GGRHEUZESNFHHT-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
CCOc1cccc(OCCCOc2ccc(C=O)cc2)c1	2984115	YQJLXUKYBGMANT-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
CC(C)c1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1	4854499	UXXUKLHEYRJJTJ-CQSZACIVSA-N	310.397	3.626	0	50	DHAA	
Cc1ccc(NC(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1	6698024	OXDPUTGMKMJSEV-UHFFFAOYSA-N	322.368	3.675	0	50	DHAA	
CC(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1	13594970	MOXDIDMIYXSCGZ-KRWDZBQOSA-N	323.392	3.920	0	50	DHAA	
Cc1ccc(NC(=O)Nc2ccccc2Br)nc1	13745967	ICXDPVFWUOIUME-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
CCCCc1ccc(C(=O)NC2CCN(C(C)C)CC2)cc1	16602475	NMZTYVDTVQFBGO-UHFFFAOYSA-N	302.462	3.632	0	50	DHAA	
CCCCCC[C@@H](C)NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	16624397	VNXNLSNTLQXTLJ-OAHLLOKOSA-N	324.509	3.746	0	50	DHAA	
Cc1ccccc1-c1c[nH]c([C@H]2CC(=O)N(C3CCCC3)C2)n1	20205728	PHEKUGNFHQVXJG-AWEZNQCLSA-N	309.413	3.644	0	50	DHAA	
Fc1ccc(-c2ccc(N3CCc4ccccc4C3)nn2)cc1	20736400	FCYJWXGZUJXZOM-UHFFFAOYSA-N	305.356	3.845	0	50	DHAA	
C#C[C@]1(O)C=C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	22059945	SIGSPDASOTUPFS-LPYKTLRWSA-N	310.437	3.659	0	50	DHAA	biogenic,in-vitro
COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)N(C)CC2	22342571	PVAPGFSGANFBLO-SFHVURJKSA-N	317.816	3.935	0	50	DHAA	
Fc1ccc(-c2cc(NCc3ccco3)n3nccc3n2)cc1	72474086	CGRRJOGSIGLAIK-UHFFFAOYSA-N	308.316	3.741	0	50	DHAA	
COC(=O)c1ccc(-c2noc(/C=C/c3cccs3)n2)cc1	109617430	RCBOYYNSDGZAFK-CMDGGOBGSA-N	312.350	3.755	0	50	DHAA	
O=C(CCCc1nc2ccccc2s1)N1CCc2cnccc21	118709129	VRCNDXKBNOLALX-UHFFFAOYSA-N	323.421	3.603	0	50	DHAA	
CC(=O)N[C@H]1CCCN(Cc2ccc(-c3ccccc3)s2)C1	153880375	FTDVAORRMIOBED-INIZCTEOSA-N	314.454	3.516	0	50	DHAA	
Cc1ccc(N2CCCN(CCCc3ccc(C)nc3)CC2)cc1	170599999	YJWHYBCIITVIIF-UHFFFAOYSA-N	323.484	3.843	0	50	DHAA	
CCC[C@@H](C(=O)Nc1ccc(-n2cnnc2)cc1)c1ccccc1	170614387	LAGOVXUNTHMDBX-GOSISDBHSA-N	320.396	3.790	0	50	DHAA	
COCc1cccc(CC(=O)N(c2ccccn2)C2CCCC2)c1	188679104	LEWBUZCHKMCDKT-UHFFFAOYSA-N	324.424	3.746	0	50	DHAA	
CC[C@@H](NC(=O)Cc1ccc(O)c(Cl)c1)c1ncccc1C	219649460	NKEORQMJMSQWBB-CQSZACIVSA-N	318.804	3.559	0	50	DHAA	
Clc1cccc([C@H]2CCN(Cc3nccn3C3CC3)C2)c1	244734835	NMRKSVVUPURBLD-AWEZNQCLSA-N	301.821	3.861	0	50	DHAA	
Oc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1	244858533	VMXHNZZITIRHFY-WOJBJXKFSA-N	314.473	3.621	0	50	DHAA	
CO[C@H]1CCN(C(=O)c2csc3ccccc23)CC1(C)C	296029310	MDVFPRSOHOUVLN-HNNXBMFYSA-N	303.427	3.788	0	50	DHAA	
CN(C[C@@H]1CCCCO1)C(=O)Nc1cccc(-c2ccco2)c1	299777593	CJTFVOXHVDIJOH-INIZCTEOSA-N	314.385	3.979	0	50	DHAA	
CCNc1nc(C)cc(NCc2cccc(C(F)(F)F)c2)n1	316068429	FSARXXVNXVYOHR-UHFFFAOYSA-N	310.323	3.848	0	50	DHAA	
C[C@H](c1cccc(-c2nc(C(=O)O)cs2)c1)N1CCCC1	534649250	DNFOSDQXGNCIMO-LLVKDONJSA-N	302.399	3.665	0	50	DHAA	
COCCCN(Cc1ccc(F)cc1)C(=O)NC1(C(C)C)CC1	534670167	HFTZXEVXMPNBOE-UHFFFAOYSA-N	322.424	3.562	0	50	DHAA	
CC(C)n1ccc2cc(C(=O)N[C@H](CO)c3ccccc3)ccc21	888105606	ZEEYNIAIJAECRW-GOSISDBHSA-N	322.408	3.686	0	50	DHAA	
O=C(Nc1noc2c1CCCC2)c1cc2cccc(F)c2o1	900779705	ILTHGLAQOKQLMM-UHFFFAOYSA-N	300.289	3.691	0	50	DHAA	
Cc1ccc(N2CCC(N3CCC[C@@H](c4cc[nH]n4)C3)CC2)cc1	1506400632	OIZPCUXQWWBDIT-QGZVFWFLSA-N	324.472	3.567	0	50	DHAA	
c1csc(CN2CCC[C@H](Nc3nc4ccccc4o3)C2)c1	1506407175	PABQFRIRDAORHZ-ZDUSSCGKSA-N	313.426	3.966	0	50	DHAA	
Cc1conc1CN[C@@H]1CCCc2ccc(Br)cc21	1615057685	VSMFHZBZWUHBGS-CQSZACIVSA-N	321.218	3.913	0	50	DHAA	
CCc1csc(Cn2ccnc2-c2c(F)cccc2OC)n1	1857682427	PQHYJARRPIIGED-UHFFFAOYSA-N	317.389	3.765	0	50	DHAA	
C[C@@H]1CCCN1Cc1cccc(-c2cccc(-n3ccnn3)c2)c1	2325859345	WHBHULUTLFYUBY-MRXNPFEDSA-N	318.424	3.919	0	50	DHAA	
Cc1cc(C)n2nc(-c3ccc(Br)cc3)cc2n1	51753	XGZDOQBNVMZASH-UHFFFAOYSA-N	302.175	3.776	0	50	DHAA	
O=C(COc1ccc(-c2ccccc2)cc1)NCc1ccco1	116573	JMLBSGPVERSESC-UHFFFAOYSA-N	307.349	3.642	0	50	DHAA	
CCCc1cc(=O)oc2c(C)c(OC(=O)c3ccco3)ccc12	488400	SFQFJOYOPCHFKF-UHFFFAOYSA-N	312.321	3.866	0	50	DHAA	biogenic
COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1	609239	SDYPONVFAGCTQS-UHFFFAOYSA-N	312.369	3.837	0	50	DHAA	
CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1	612376	HSZOKXDRZSNFSH-CQSZACIVSA-N	302.374	3.975	0	50	DHAA	
CC[C@@H](C)NCCCOc1ccc(Br)cc1C	2825527	AVVRQVGHNHCGSU-GFCCVEGCSA-N	300.240	3.915	0	50	DHAA	
Cc1cc(C)cc(OC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)c1	4820292	MVORXRJQBSRDPV-RBUKOAKNSA-N	300.398	3.994	0	50	DHAA	
Cc1ccc(Cn2ccc(O)c(C/C=C/c3ccccc3)c2=O)o1	5942775	INKVUWIIWTVCTA-VMPITWQZSA-N	321.376	3.760	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccccc1C(=O)N1CCCCC1	9355997	AQZJABXAISLQPM-UHFFFAOYSA-N	323.396	3.957	0	50	DHAA	
FC(F)(F)CCCN1CCc2[nH]nc(-c3ccccc3)c2C1	11819262	DONZYBYAQZUGGE-UHFFFAOYSA-N	309.335	3.777	0	50	DHAA	
N=C(N)SCc1cn(-c2ccccc2)nc1-c1ccccc1	15822470	GTVSKURMXCXRKD-UHFFFAOYSA-N	308.410	3.666	0	50	DHAA	
C[C@@H](Cc1ccccc1F)N1CCN(Cc2ccccc2)CC1	22455215	WNBCBVCGVJPSDH-KRWDZBQOSA-N	312.432	3.575	0	50	DHAA	
FC(F)(F)c1ccc(Br)c(Br)n1	36533687	ZNXWEXDLRUCUPC-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	in-vitro
CCCC[C@@H](C1=CCCN(C)C1)N(C)C(=O)c1cccs1	67804629	BPAZIYMUVBQCLR-HNNXBMFYSA-N	306.475	3.641	0	50	DHAA	
COc1ccc2c(c1)CCN1Cc3[nH]c4ccccc4c3C[C@H]21	71769142	PPHXAWMEWGQMQD-HXUWFJFHSA-N	304.393	3.832	0	50	DHAA	
CN(C)CC[C@H]1CCCCN1Cc1cncn1C1CCCCC1	72127483	GVPNXSOARAWYFA-QGZVFWFLSA-N	318.509	3.695	0	50	DHAA	
Cc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)n1	72442107	OZIQQPKXEHBEIO-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
O=C(Cc1cccnc1)N1CCCC[C@@H]1CCc1cccs1	82096760	SCSQTNWHITXXEO-MRXNPFEDSA-N	314.454	3.700	0	50	DHAA	
CCCN(CCC1=CCCCC1)C(=O)c1cnc(NCC)nc1	91381131	DKPYDGQTNGXSNV-UHFFFAOYSA-N	316.449	3.651	0	50	DHAA	
O=C(Nc1cccc(Oc2ccncc2)c1)Nc1ccccn1	112204338	GKHUXYGXOGSRGE-UHFFFAOYSA-N	306.325	3.913	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(C(=O)c2csc3ccccc23)C1	238017622	IKBAYINUUKCJAP-GFCCVEGCSA-N	317.410	3.618	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@@H](O)CC2)c(O)c(C(C)C)c1	295053018	XYVBJXQTWLSBJN-OAHLLOKOSA-N	319.445	3.626	0	50	DHAA	
C[C@@H](C(=O)Nc1ccc(Nc2ccccc2)nc1)c1ccccn1	339259863	ZIJLIVHLWJSNEI-CQSZACIVSA-N	318.380	3.962	0	50	DHAA	
CC(C)(C)[C@@H]1CN(C(=O)c2csc(O)n2)c2ccccc21	376782367	IWRRLJXUWAYBAF-LLVKDONJSA-N	302.399	3.639	0	50	DHAA	
Cc1nc([C@@H]2CCCCCN2C(=O)C2=CCCCCC2)no1	408227199	VTOBVSUBNCRZHQ-HNNXBMFYSA-N	303.406	3.712	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(C(C)C)no1)c1nc(C)c(C)s1	584892636	GFRNDJDPCCWQHT-LLVKDONJSA-N	307.419	3.752	0	50	DHAA	
Cn1ccnc1[C@@H]1OCCC[C@H]1CNc1ccc2ncccc2c1	657404817	YOQUGAGUNVHTOV-MAUKXSAKSA-N	322.412	3.548	0	50	DHAA	
Cc1nc2c(NC(=O)c3ccc4ccncc4c3)cccc2o1	1128877873	PNWHPKDMQUHQJK-UHFFFAOYSA-N	303.321	3.937	0	50	DHAA	
C[C@@H](NCc1ccc(SC2CCCCC2)o1)c1nncn1C	1506416231	FIOTWIPQRXPSLM-GFCCVEGCSA-N	320.462	3.684	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)N[C@H](C)c1cccc2cccnc12	2325773810	HPHQJHRSAQNULG-APWZRJJASA-N	320.436	3.797	0	50	DHAA	
O=C1c2ccc(Cl)cc2C(=O)N1c1ccc(F)c(Cl)c1	290310	VFBXUWYLABOFEN-UHFFFAOYSA-N	310.111	3.933	0	50	DHAA	
Cc1ccc(C)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1	443033	QCAONFHOLZEWJX-ZHACJKMWSA-N	310.422	3.830	0	50	DHAA	
Cc1ccc(NC(=O)C[C@H]2COc3ccccc3O2)cc1Cl	618514	YKVNWOQRTGVUNE-ZDUSSCGKSA-N	317.772	3.817	0	50	DHAA	biogenic
CC(=O)c1ccc(NC(=O)CCCOc2cccc(C)c2)cc1	1773819	WWONUYFHSRKRCU-UHFFFAOYSA-N	311.381	3.995	0	50	DHAA	
COc1cc(C)c(S(=O)(=O)Oc2cc(C)ccc2C)cc1C	2835645	NANJEFIWGJNXSO-UHFFFAOYSA-N	320.410	3.697	0	50	DHAA	
CCc1cccc(C)c1NC(=O)c1ccc(-n2nncc2C)cc1	11690385	KSFLNMRKQLCGPT-UHFFFAOYSA-N	320.396	3.699	0	50	DHAA	
CCc1cc(Br)ccc1NC(=O)c1cccnc1	13325676	MNDVCHAYCQNQSH-UHFFFAOYSA-N	305.175	3.659	0	50	DHAA	
COc1ccccc1NC(=S)NCCc1ccc(Cl)cc1	13468703	ITUNOIPEXGWZFL-UHFFFAOYSA-N	320.845	3.878	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2ccc(Cl)cc2F)c1	15582302	KOPQBXLCMPWBSJ-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
O=C(Nc1cccc2ccccc12)N1CCN(C2CCCC2)CC1	16578315	KKPBSRWQOXWDAH-UHFFFAOYSA-N	323.440	3.932	0	50	DHAA	
CN(C)[C@@H](C(=O)O)c1cccc2c1Sc1ccccc1S2	55225966	DTEOQYRVEJZXAY-CQSZACIVSA-N	317.435	3.990	0	50	DHAA	
Cc1ncn(Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)n1	67724210	XKIWICUGIJGXCN-UHFFFAOYSA-N	322.290	3.617	0	50	DHAA	
Cc1nccc(-c2ccccc2)c1C(=O)NC(=O)OC(C)(C)C	72447058	NWDCHIXIAPTXAM-UHFFFAOYSA-N	312.369	3.722	0	50	DHAA	
CC(=O)c1ccc(C(=O)N(C)Cc2cccc3ncccc23)s1	77456670	APSZSVBQYAIBPW-UHFFFAOYSA-N	324.405	3.771	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)c1ccc2ncccc2c1	82139069	WKOSTMNSLRRDED-QGZVFWFLSA-N	312.413	3.656	0	50	DHAA	
COc1cc(OC)c2nc(C[C@@H]3CCCCO3)cc(C)c2c1	91914823	GCAZGMHXQGFWJG-AWEZNQCLSA-N	301.386	3.672	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)N[C@H]1CCCc2occc21	130374968	SPZAZSIOYNCEKK-LBPRGKRZSA-N	301.346	3.653	0	50	DHAA	
CC(=O)NC1CCC(Nc2ccccc2N2CCCCC2)CC1	161110375	PHXVDSSMPLUHQY-UHFFFAOYSA-N	315.461	3.536	0	50	DHAA	
Brc1cccc(B2Nc3cccc4cccc(c34)N2)c1	169975132	RDGOAMRKYXEHHS-UHFFFAOYSA-N	323.002	3.835	0	50	DHAA	in-vitro
CC(C)(C)[C@H]1OCCC[C@@H]1CNC(=O)N1CCCCCCC1	170631263	BADKWNOWVKMTST-CVEARBPZSA-N	310.482	3.803	0	50	DHAA	
C[C@H](NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2	192915129	OLTSSIOJTGJKFO-ZDUSSCGKSA-N	308.381	3.790	0	50	DHAA	
COc1ccc(NC(=O)Nc2nn(C)cc2-c2ccccc2)cc1	241588333	PCAOJILQQZIHKQ-UHFFFAOYSA-N	322.368	3.740	0	50	DHAA	
Fc1c(Br)cc(S)c(Br)c1F	263625417	ZTEDUQVHDQWJTA-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CCc1cccc2c1OCC[C@H]2NC(=O)c1cc[nH]c1C1CC1	283970630	OKQSRRMAUKPQED-MRXNPFEDSA-N	310.397	3.708	0	50	DHAA	
CCCCN(C)C(=O)c1cc(C[C@H](C)c2ccccc2)no1	299767522	LNEVVGJQQWZJDD-AWEZNQCLSA-N	300.402	3.893	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2csc(O)n2)c2ccccc21	376782368	IWRRLJXUWAYBAF-NSHDSACASA-N	302.399	3.639	0	50	DHAA	
O=C(NC[C@@H](c1ccccc1)N1CCCCCC1)c1ccoc1	584892436	FLRUJDXGJWMANQ-SFHVURJKSA-N	312.413	3.627	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2cccc3nnsc23)c2ccccc21	601014212	BLAXMWQFADQFST-SNVBAGLBSA-N	310.382	3.847	0	50	DHAA	
C[C@H](NCc1csc(N(C)C)n1)c1coc2ccccc12	863982622	WDDGIZIWMPQLFE-NSHDSACASA-N	301.415	3.806	0	50	DHAA	
CCCc1cc(NC(=O)N2Cc3ccccc3[C@@H]2CC)n(C)n1	930681416	FSCALRUUUQMTSJ-INIZCTEOSA-N	312.417	3.871	0	50	DHAA	
Cc1cnc([C@@H](C)NC(=O)C(C)(C)Cc2ccc(O)cc2)s1	1337183671	PDNDWDUEWYVBNJ-GFCCVEGCSA-N	318.442	3.603	0	50	DHAA	
Cc1cc(C)c2nccc(N3CCC[C@]4(CCC[C@H]4O)C3)c2c1	1704306687	XUAVDFIJILDTJQ-UYAOXDASSA-N	310.441	3.983	0	50	DHAA	
CN(C(=O)C1CCC2(CC1)CC2)[C@@H]1CCN(CC2CCCC2)C1	1875334807	FLTDHZIMROMWFR-GOSISDBHSA-N	318.505	3.680	0	50	DHAA	
c1cc(CNc2ccc(-c3cn[nH]c3)cc2)c2nsnc2c1	1875339043	UMXSDSPMCBIBRE-UHFFFAOYSA-N	307.382	3.694	0	50	DHAA	
Cc1ccc(-c2ccccc2)cc1C(=O)NCc1cccnc1	1875342503	UTTDIRJDMLMLIZ-UHFFFAOYSA-N	302.377	3.987	0	50	DHAA	
Cc1ccc(-n2nnc([C@@H](C)NCc3cc(C)oc3C)c2C)cc1	2325722199	TVRVPTGSIDPRNN-CQSZACIVSA-N	324.428	3.945	0	50	DHAA	
CCS[C@@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)CCC3)C1	2325738067	XNVFASDNLHBPRL-HZPDHXFCSA-N	304.459	3.971	0	50	DHAA	
C[C@@]1(C(=O)Nc2cc3c(nc2O)CCCC3)CCCC(F)(F)C1	2325792978	ZSVBZBAWTNFKRF-MRXNPFEDSA-N	324.371	3.820	0	50	DHAA	
COc1cc(C)ncc1CNc1ccc(-c2ocnc2C)cc1	2325856873	GUJGQVDVVQJSAY-UHFFFAOYSA-N	309.369	3.974	0	50	DHAA	
Cc1ccc2nc(CN(C)C[C@@H]3CCc4ccccc4C3)cn2c1	2325857001	LQVJTYHJKWIACN-QGZVFWFLSA-N	319.452	3.880	0	50	DHAA	
CC(C)N(C(=O)c1ccccc1-c1cncc2nc[nH]c12)C(C)C	2356149268	RMPSLPKGOWEWMT-UHFFFAOYSA-N	322.412	3.884	0	50	DHAA	
Cc1nn(C)cc1C(=O)Nc1cc(-c2ccccc2)c(C)c(C)n1	2356167395	OBVLZXQPAVYQRL-UHFFFAOYSA-N	320.396	3.660	0	50	DHAA	
Cc1cccc(Nc2nc(N3CCOCC3)c3ccccc3n2)c1	72426	DWWKKLIDTZVKSV-UHFFFAOYSA-N	320.396	3.518	0	50	DHAA	
CC(C)OCCn1cnc2sc(-c3ccccc3)cc2c1=O	151374	PJSVKTDHUKKHDN-UHFFFAOYSA-N	314.410	3.550	0	50	DHAA	
CC(=O)COc1ccccc1OC(=O)c1ccc(Cl)cc1	283839	YMPFDVBLUYRYIB-UHFFFAOYSA-N	304.729	3.527	0	50	DHAA	
CCCC(=O)NCc1nc2ccccc2n1Cc1ccc(C)cc1	572731	ZVYQZDVWAROAGJ-UHFFFAOYSA-N	321.424	3.809	0	50	DHAA	
O=C(COc1ccc(F)cc1)Nc1ccccc1Br	1449262	QICFARFYRBBISR-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
c1cc(CCSCCSCCc2ccncc2)ccn1	2810246	TVZSDCUYURSQKX-UHFFFAOYSA-N	304.484	3.728	0	50	DHAA	
CCOc1ccccc1OCCOCCOc1ccccc1F	2984110	AYRBEIRLYNANIU-UHFFFAOYSA-N	320.360	3.699	0	50	DHAA	
CC(=O)OC[C@@]12CO[C@H](c3cccnc3)[C@@H](C(C)=C[C@H]1C)[C@@H]2C	4008117	LANFJOBBEPUSIU-AUKGUFSJSA-N	315.413	3.551	0	50	DHAA	biogenic
COc1cccc(C=O)c1OCCCCN1C[C@H](C)C[C@@H](C)C1	4842392	AKJFEVXBGULWHZ-HZPDHXFCSA-N	319.445	3.645	0	50	DHAA	
O=C(NCc1cccnc1)c1cccc(OCc2ccccc2)c1	5899723	YYTGWYXIKGVZPC-UHFFFAOYSA-N	318.376	3.591	0	50	DHAA	
COCCOc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1	8722942	YUUISGBHNIXFJH-UHFFFAOYSA-N	313.397	3.889	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C2CCOCC2)C1	12711142	BBMDSZXLIRIJRN-AWEZNQCLSA-N	321.848	3.722	0	50	DHAA	
CCOc1ccc(NC(=O)Cc2ccccc2)c2cccnc12	15840881	LBTAMJSATIADIY-UHFFFAOYSA-N	306.365	3.815	0	50	DHAA	
Cc1ccc(CN2CCN(Cc3ccccc3Cl)CC2)cc1	19781800	MMVPYXCNKXAPRA-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
CCN1CCN(CCCOc2cc(C)ccc2C(C)C)CC1	20322711	ZMBRKJBFLYRRKY-UHFFFAOYSA-N	304.478	3.525	0	50	DHAA	
CN(C)CCN(Cc1ccccc1)Cc1ccccc1Cl	22455778	RFWBHFARRHFEHN-UHFFFAOYSA-N	302.849	3.904	0	50	DHAA	
Cc1cc(C)cc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)c1	59739844	SQKZHHANNSBYCI-HNNXBMFYSA-N	316.445	3.527	0	50	DHAA	
Cc1nc([C@H](C)N(C)c2nc3c(s2)c(C)nn3C)c(C)s1	95503582	WMOINEAHZQGQJB-QMMMGPOBSA-N	321.475	3.609	0	50	DHAA	
CC1(C)CCC(C)(C)c2cc(C(=O)N3CCC[C@@H](O)C3)ccc21	170625551	OALKTZMBRVUAEE-OAHLLOKOSA-N	315.457	3.633	0	50	DHAA	
O=C(Nc1ccc2c[nH]nc2c1)c1cccnc1SC(F)F	171028473	MWMXBFMJAWLJKH-UHFFFAOYSA-N	320.324	3.525	0	50	DHAA	
CCOc1cccc2[nH]cc(CC(=O)N(CC(C)C)C3CC3)c12	188118239	GIIYFHOUMHOJKI-UHFFFAOYSA-N	314.429	3.756	0	50	DHAA	
Cc1occc1[S@@](=O)Cc1nnc(-c2ccccc2Cl)o1	189645747	BIHUPRCTOBGEBL-NRFANRHFSA-N	322.773	3.599	0	50	DHAA	
O=C(NCc1ccc(-c2ccccc2)cc1)[C@H]1CCC[C@@H](O)C1	223299318	NOIJEMGAJDFBCM-RBUKOAKNSA-N	309.409	3.521	0	50	DHAA	
Brc1cc(COc2ccncc2)c2ncccc2c1	225605198	QZVRBXDASMZTIV-UHFFFAOYSA-N	315.170	3.971	0	50	DHAA	
C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1	239433325	XNBAAZXHOCDGQL-OPXMUZRWSA-N	322.191	3.695	0	50	DHAA	
Cc1[nH]c2c(C(=O)N(C)CCC[C@@H]3CCCO3)cccc2c1C	244734829	NMMPEDUTIAIZFK-OAHLLOKOSA-N	314.429	3.816	0	50	DHAA	
C[C@@H](CC(=O)N[C@H](C)CC[C@H]1CCCO1)c1cccc(F)c1	248151450	BOWSPBAZGSWPON-JJRVBVJISA-N	307.409	3.783	0	50	DHAA	
O=S(=O)(Cc1nc(C2CCCCC2)cs1)c1ccccn1	278229058	KFONDSFJFAIRRT-UHFFFAOYSA-N	322.455	3.560	0	50	DHAA	
O=C(c1ccccc1)N1CC(OCc2cccc3ccccc23)C1	343577903	XAKCKSUFIPADRP-UHFFFAOYSA-N	317.388	3.881	0	50	DHAA	
CCn1c(C)nnc1CN1C[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	367257384	HSTIGCVOXHAXBJ-IEZWGBDMSA-N	310.445	3.580	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)NC[C@H]1CCCC1(F)F	452833711	FQUKDFSBDZIPBK-GFCCVEGCSA-N	321.289	3.800	0	50	DHAA	
CC(C)[C@H](NC1CCN(Cc2ccco2)CC1)c1cccnc1	534664727	MXSFCSVPWZETIJ-IBGZPJMESA-N	313.445	3.626	0	50	DHAA	
C[C@H](C(=O)N1CCC[C@H]1CC1CCCC1)[C@H](N)c1ccccc1	655527852	CIBOYUMOROJWCF-SNRMKQJTSA-N	314.473	3.894	0	50	DHAA	
CSc1ccc(OCCN2CCC(c3cnco3)CC2)cc1	1875274981	JQBKCAQAMJJUQY-UHFFFAOYSA-N	318.442	3.655	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)Oc2ccc3c(c2)OCC3=O)cc1	145984	TUGIRKFIQSBPEH-UHFFFAOYSA-N	310.349	3.778	0	50	DHAA	
Cc1ccc(SC2=NS(=O)(=O)c3ccccc32)c(C)c1	297768	OJHDVBGFRZSIHO-UHFFFAOYSA-N	303.408	3.545	0	50	DHAA	
Cc1cc(COc2ccc(CC(=O)O)cc2)ccc1OC(C)C	395706	VZHRBOVCJNRDOM-UHFFFAOYSA-N	314.381	3.988	0	50	DHAA	
CCCCN(C)CC(=O)N[C@@H](Cc1ccccc1)c1ccccc1	2159954	BGSZDPJMIDBZCN-FQEVSTJZSA-N	324.468	3.819	0	50	DHAA	
CCc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1	3908571	ASFXSHPRGBXKQA-UHFFFAOYSA-N	308.337	3.862	0	50	DHAA	
O=C(Cc1ccccc1)Nc1cccc2nc(C(F)(F)F)[nH]c12	4625246	VVEYSUWOTUWAPC-UHFFFAOYSA-N	319.286	3.763	0	50	DHAA	
Cc1cc(Br)ccc1OCCN1CCC[C@@H](C)C1	4913053	GYKIXVDLOYSEGU-GFCCVEGCSA-N	312.251	3.868	0	50	DHAA	
COc1ccc(OCC(=O)Nc2cccc3nc(C)ccc23)cc1	4939726	GJIAXAGPQZNEFZ-UHFFFAOYSA-N	322.364	3.569	0	50	DHAA	
COc1ccccc1N1CCN(C/C=C/c2ccccc2)CC1	5798520	GHZNJPKGLVBFLZ-JXMROGBWSA-N	308.425	3.531	0	50	DHAA	
O=C(c1c(F)c(F)c(F)c(F)c1F)N1CCCCCCC1	6727818	VJTLWYNXOFIKDT-UHFFFAOYSA-N	307.262	3.788	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)C3(C)CC3)C2)c1	12314516	DOEQZMIJNXGXHK-INIZCTEOSA-N	301.430	3.667	0	50	DHAA	
CCNC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	13624058	HEVOIRYPIROFHS-UHFFFAOYSA-N	317.776	3.734	0	50	DHAA	
CC[C@H](C)c1ccccc1OCCCN1CCN(CC)CC1	20390448	WGLDNGJKCLVIFW-KRWDZBQOSA-N	304.478	3.607	0	50	DHAA	
Oc1cccc(-c2nccn2-c2cccc(-c3ccn[nH]3)c2)c1	71774470	MOGQVCSAFHMCGH-UHFFFAOYSA-N	302.337	3.635	0	50	DHAA	
Cc1c[nH]c(CN(C)C(=O)Nc2c(C)cc(Cl)cc2C)n1	95517597	SPCNARDBSDHVQK-UHFFFAOYSA-N	306.797	3.652	0	50	DHAA	
c1cncc(CO[C@@H]2CCCN(c3nccc4ccccc34)C2)c1	96130741	KNZPGGXPYPLACW-GOSISDBHSA-N	319.408	3.815	0	50	DHAA	
CC(C)c1ccc(CCCc2nc([C@H]3CCOC3)no2)cc1	96137693	SVEDZZZKWOWGOT-INIZCTEOSA-N	300.402	3.872	0	50	DHAA	
CN(Cc1cc(C2CC2)on1)Cc1cc2c(cc1Cl)OCO2	97514323	APMVVDDQBQBIHS-UHFFFAOYSA-N	320.776	3.566	0	50	DHAA	
COc1cc(NC(=O)c2cc(C(C)=O)cs2)ccc1Cl	194894608	DBBOIXSOJLTXDZ-UHFFFAOYSA-N	309.774	3.865	0	50	DHAA	
Cc1noc(C)c1CN1CCC(c2nc3ccccc3n2C)CC1	215233884	OHHRCFRITBUIGQ-UHFFFAOYSA-N	324.428	3.558	0	50	DHAA	
C[C@H]1CN2CCCC[C@H]2CN1Cc1cccc(Br)c1	225323911	MRKCJPAPJDNYPQ-BBRMVZONSA-N	323.278	3.508	0	50	DHAA	
Cc1nc(CN2CCC[C@H](C(=O)c3cccs3)C2)cs1	252479808	BMZMPNQZDUWTNZ-LBPRGKRZSA-N	306.456	3.608	0	50	DHAA	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC=O	253500165	YFIVNBTYXVUCHU-AGVUXJGHSA-N	319.489	3.505	0	50	DHAA	biogenic
CC(C)SCCNC(=O)N1CCCC[C@@H]1c1nccs1	287997971	LCFYIRYRSMWHGO-GFCCVEGCSA-N	313.492	3.521	0	50	DHAA	
Fc1ccc(C2(N[C@@H]3CCC34CCOCC4)CCC2)c(F)c1	367090925	DXVKVMTXXAKOJI-MRXNPFEDSA-N	307.384	3.893	0	50	DHAA	
CSc1cccc(CN(C)C(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)c1	426535268	VYILEGLHZLFHPA-IVMMDQJWSA-N	304.459	3.739	0	50	DHAA	
Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc[nH]c2n1	433767225	RTLDIZYSDHRJTE-SECBINFHSA-N	320.318	4.458	0	50	DHAA	
C[C@@H](Oc1ccccc1-c1ccc(F)c2cccnc12)C(=O)O	534578315	KIPBVNCABQWNPN-LLVKDONJSA-N	311.312	3.893	0	50	DHAA	
CC(C)CCC[C@H](C)OC(=O)[C@H]1[C@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904244	MKDSKFCTRNBGLV-JSEZXORMSA-N	310.434	3.722	0	50	DHAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@@]3(CCCOC3)C2)cc1	606443430	HXFZCMNFZVATHF-FQEVSTJZSA-N	315.457	3.692	0	50	DHAA	
CCSc1ccccc1NC(=O)CN1Cc2ccccc2C1	823426708	JKGVJNVUJOVKEQ-UHFFFAOYSA-N	312.438	3.753	0	50	DHAA	
C[C@@H]1Cc2cc(NC(=O)c3ccccc3OC(F)F)ccc2O1	825703773	NEXMGHZPODWLKV-SNVBAGLBSA-N	319.307	3.864	0	50	DHAA	
O=C(CC1(n2cccc2)CCCCC1)NC[C@@H]1C[C@H]2C=C[C@H]1C2	888103895	IOHHNQFBSVOERB-BZSNNMDCSA-N	312.457	3.866	0	50	DHAA	
C[C@@H]1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2	1320548760	UZYVMQAVXRZSRC-CYBMUJFWSA-N	318.465	3.762	0	50	DHAA	
CC[C@]12C[C@H]1CN(c1ncnc(Oc3cccnc3C)c1C)C2	1800412027	USCXPEOHMFAGKN-KBXCAEBGSA-N	310.401	3.517	0	50	DHAA	
C[C@@H](N=c1cccc(-n2ccnc2)[nH]1)[C@H]1CCCc2ccccc21	2325855846	REHYFKWHOCULDR-NVXWUHKLSA-N	318.424	3.610	0	50	DHAA	
Cc1ccc2ncc(-c3nc([C@H](N)c4ccccc4)no3)cc2c1	2325858048	ZUQQEIXSWHIVLR-QGZVFWFLSA-N	316.364	3.641	0	50	DHAA	
O=S1(=O)c2cccc3cccc(c23)N1Cc1cccc(F)c1	32968	GRMJJJVPPFTIJT-UHFFFAOYSA-N	313.353	3.688	0	50	DHAA	
O=C(Nc1cccc2cccnc12)c1cc2ccccc2oc1=O	95265	MDAVSSJZARJWNM-UHFFFAOYSA-N	316.316	3.594	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1C	97671	AOWNFIRTSCJTCQ-KDOFPFPSSA-N	303.402	3.769	0	50	DHAA	
CCOc1ccc(CC(=O)Nc2ccc(C)cc2)cc1OCC	358741	AIDRJWDWUUYACN-UHFFFAOYSA-N	313.397	3.974	0	50	DHAA	
Cc1oc(CC(C)C)cc1C(=O)Nc1ccc(C(=O)O)cc1	376457	PQYFGXDAXRJCCT-UHFFFAOYSA-N	301.342	3.737	0	50	DHAA	
O=c1c2ccc(Cl)cc2ncn1Cc1ccccc1Cl	388864	USNAJRWUNHPZCY-UHFFFAOYSA-N	305.164	3.752	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	470572	AOGXBDXELXQYKL-GFCCVEGCSA-N	314.360	3.606	0	50	DHAA	
O=C(c1ccccc1)c1c(-c2ccccc2)nc(=S)[nH]c1O	4085814	WERLYHHYBGZNQY-UHFFFAOYSA-N	308.362	3.743	0	50	DHAA	
C[C@@H]1C(c2cccs2)=[N+]([O-])[C@](C)(c2ccc(Cl)cc2)N1O	4314950	PNYRXTISNSZHDQ-MEBBXXQBSA-N	322.817	3.667	0	50	DHAA	
CCCN1CCN(C(=S)Nc2cccc3ccccc23)CC1	5041308	ZQPSHABEAUCXCI-UHFFFAOYSA-N	313.470	3.564	0	50	DHAA	
CCCCNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12	5215178	MKZJWXANJXXPLT-UHFFFAOYSA-N	320.392	3.705	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2csc3ccccc23)CC1	6827396	GCBVDILOJSAAKR-UHFFFAOYSA-N	302.443	3.504	0	50	DHAA	
CC(C)CC(=O)NCc1ccc(-c2nc3ncccc3o2)cc1	9341386	NZCXHNDERHETDY-UHFFFAOYSA-N	309.369	3.552	0	50	DHAA	
COc1ccc(-c2nc3ccc(C)cc3[nH]2)cc1Cn1cccn1	55255535	FOFFNVDQBOUGNM-UHFFFAOYSA-N	318.380	3.792	0	50	DHAA	
C[C@@H]1CCCN(Cc2cccc(C(=O)Nc3nccs3)c2)C1	67884664	YFALZGUUQACBID-CYBMUJFWSA-N	315.442	3.627	0	50	DHAA	
Cc1[nH]cnc1-c1nccn1-c1ccccc1CN1CCCCC1	71419061	ZGMKJNCAOHYHOI-UHFFFAOYSA-N	321.428	3.557	0	50	DHAA	
COC[C@](O)(c1ccccc1)[C@H](c1ccccc1)c1ccccn1	71767154	VBIZCWZPGGDLKZ-RTWAWAEBSA-N	319.404	3.748	0	50	DHAA	
COc1cccc([C@H]2CCCN2Cc2noc(CC(C)C)n2)c1	72126710	FJFQONYMQDTHQU-MRXNPFEDSA-N	315.417	3.614	0	50	DHAA	
Cc1nc(NC2(c3cccc(Cl)c3)CC2)c2c(C)noc2n1	95355590	YDEBLAXGWZOCDR-UHFFFAOYSA-N	314.776	3.989	0	50	DHAA	
NC(=O)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1Cl	96140806	PENYHQIGNAJCKB-UHFFFAOYSA-N	300.667	3.520	0	50	DHAA	
C[C@H](NC(=O)c1ccc(Br)o1)[C@H]1C[C@H]2CC[C@H]1C2	101709193	OSTCUPUZPHLOBB-XWLWVQCSSA-N	312.207	3.597	0	50	DHAA	
Cc1cc(C[C@H](C)NC(=O)Nc2ccccc2C(C)C)n[nH]1	158537798	DPYUSOFPPSVXMX-LBPRGKRZSA-N	300.406	3.594	0	50	DHAA	
c1csc(-c2nc(CN3CCOCc4ccccc43)co2)c1	240534544	GOKDCGDERBZJML-UHFFFAOYSA-N	312.394	3.940	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2nnc(-c3ccccc3)o2)no1	240824796	QKXFERYVARBJJZ-MRXNPFEDSA-N	324.384	3.760	0	50	DHAA	
CN(C)[C@H]1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1	277296162	ZWVQFIJRRRLJCW-HNNXBMFYSA-N	319.449	3.870	0	50	DHAA	
Clc1ccccc1CC1CN(Cc2cnn3ccccc23)C1	328594840	CVTPHBYWLIWIQC-UHFFFAOYSA-N	311.816	3.662	0	50	DHAA	
COCc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cc1	328628760	OBIFBDGHHDFTLS-WOJBJXKFSA-N	311.425	3.700	0	50	DHAA	
Cc1csc2c(Oc3ccc(-n4cccn4)cc3)ncnc12	359518301	YHIQAVYUCPJAEF-UHFFFAOYSA-N	308.366	3.978	0	50	DHAA	
O=C(O)c1ccoc1CN1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21	652416149	KNXOBSLITUMZFE-UAGQMJEPSA-N	311.381	3.746	0	50	DHAA	
CCn1cncc1CN1CCC(Sc2cccc(C)c2)CC1	670472902	SDMLQKLLPZUVKI-UHFFFAOYSA-N	315.486	3.968	0	50	DHAA	
Cc1nnc(NCc2ccc3nsnc3c2)c2ccccc12	1529180568	KKGRKIWKOLRVRH-UHFFFAOYSA-N	307.382	3.555	0	50	DHAA	
Cc1cc(C(=O)OCc2ccc(-n3ccnc3)cc2)ccc1F	2325854953	BAEDZWFKIWFFLH-UHFFFAOYSA-N	310.328	3.677	0	50	DHAA	
O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1F	288027	RWFFCFILSQXZFW-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(C)s1)CC(=O)N2	3907451	ZXYPJMJVUVUBMT-NSHDSACASA-N	303.383	3.548	0	50	DHAA	
Cc1cc2c(SCC(=O)Nc3ccccc3)ncnc2s1	4488359	PJTRVGLDMMBVAK-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
COC(=O)c1ccsc1NC(=O)c1oc2ccccc2c1C	6825380	AGOZWEDPAVBOOD-UHFFFAOYSA-N	315.350	3.842	0	50	DHAA	
CN(CCc1ccccc1)[C@@H]1CCCN(C2CCSCC2)C1	20472311	JHOUZRQSWZSBSP-LJQANCHMSA-N	318.530	3.521	0	50	DHAA	
Cc1noc2nc(C(C)C)cc(C(=O)NCCc3ccccc3)c12	36358057	BYNZVCSBQPVUPS-UHFFFAOYSA-N	323.396	3.627	0	50	DHAA	
COCCN(C/C(C)=C/c1ccco1)Cc1ccccc1F	55414613	BINYUUJBASGLCK-NTCAYCPXSA-N	303.377	3.971	0	50	DHAA	
Cc1cc(CN2CCO[C@H](c3ccc(Cl)cc3)C2)ccc1O	71750087	IUCJVPSVMMXRBQ-SFHVURJKSA-N	317.816	3.928	0	50	DHAA	
COc1ccc(C(=O)C(C)(C)N[C@H](C)Cc2ccccc2)cc1	96027150	MSBQBSYIMYLSRS-OAHLLOKOSA-N	311.425	3.877	0	50	DHAA	
CN(C(=O)Nc1ccccc1)C1CCN(Cc2ccccc2)CC1	113365819	WKMGMFZIHPJBSO-UHFFFAOYSA-N	323.440	3.815	0	50	DHAA	
c1cc2c(cc1CNCC13CC4CC(CC(C4)C1)C3)OCCO2	170062225	SNGKWMGZAXDJJQ-UHFFFAOYSA-N	313.441	3.764	0	50	DHAA	
CC(C)[C@H](C(=O)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1)N1CCCC1=O	225422466	FYKFVGGDZWEHCQ-YFHUEUNASA-N	321.461	3.536	0	50	DHAA	
C[C@H]1[C@H](Cc2ccccc2)CCN1Cc1ccc(C(=O)O)cc1	263558801	AMPYHXVRKGLNBE-KXBFYZLASA-N	309.409	3.838	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H](c1ccccc1)c1nc(C2CC2)no1	263618102	RGIPLDIHLYPLJA-CYBMUJFWSA-N	315.373	3.561	0	50	DHAA	
CCC[C@@]1(CO)CCCN1C(=O)c1oc2ccccc2c1C	277877600	DYDFXABMUJQFOG-SFHVURJKSA-N	301.386	3.508	0	50	DHAA	
CCCc1occc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@]1(C)O	285365908	FFVAAFONFNNYAK-FCEWJHQRSA-N	319.445	3.778	0	50	DHAA	
CC1(C)CN(C(=O)Cc2ccc(Cl)s2)[C@@H]1c1cccnc1	292442517	MVUXSNGEHMBWKC-OAHLLOKOSA-N	320.845	3.949	0	50	DHAA	
CCc1nnc(CN2CCC[C@@H](c3ccc(F)cc3)CC2)o1	328587103	YYSJZRIZLADZBI-CYBMUJFWSA-N	303.381	3.541	0	50	DHAA	
Cc1cc(C(=O)Nc2ncccn2)sc1-c1ccc(F)cc1	328589630	PROXDBRZAAWJFV-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
CCc1ccc(-c2noc([C@@H](C)NC(=O)c3ccccc3)n2)cc1	472676703	FXMNXZOZLHWNRC-CYBMUJFWSA-N	321.380	3.790	0	50	DHAA	
CC1(C)C[C@@]1(CNC(=O)c1onc2c1CCCC2)c1ccccc1	670442984	IQWDGALVPYBRDH-HXUWFJFHSA-N	324.424	3.651	0	50	DHAA	
O=C(C[C@@H]1CCOC1)NCc1sc2ccccc2c1Cl	670450071	YKLNZQJSOMYAAN-JTQLQIEISA-N	309.818	3.598	0	50	DHAA	
Cc1ccc(CN(C)S(=O)(=O)c2cccc(Cl)c2)cc1C	1256778331	AVKNKIIRGUISJD-UHFFFAOYSA-N	323.845	3.778	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N3CCC[C@H](C(=O)O)C3)c2)c1	1506402636	IXLMBTNWTHPHQC-SFHVURJKSA-N	323.392	3.599	0	50	DHAA	
CCC(CC)n1nccc1NC(=O)c1ccc(F)c(OC)c1	1529191912	JCZKWIDUVPRIRA-UHFFFAOYSA-N	305.353	3.644	0	50	DHAA	
CCc1nnc(C[C@@H]2CC[C@H](Nc3ncc(Cl)cc3F)C2)o1	1775958045	ZEIWSDXIRKXCFS-KOLCDFICSA-N	324.787	3.643	0	50	DHAA	
CC(C)COC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1	1775977221	SGYVXCDMXYSRKC-UHFFFAOYSA-N	317.410	3.742	0	50	DHAA	
Cc1ncn(-c2ccc(NC(=O)c3ncsc3C)cc2)c1C	1875356408	JRUCLDQIENAJIB-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
COc1ccc(-c2cnc3c(OC(C)C)nccn23)cc1Cl	2356141864	SUPFHRCXDXDBCV-UHFFFAOYSA-N	317.776	3.846	0	50	DHAA	
O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1	72526	DBXXNIKINXQFRO-UHFFFAOYSA-N	305.293	3.735	0	50	DHAA	
Cc1c(Cl)cccc1-n1c(S)nnc1-c1cccnc1	221629	IRHGYRVEURMNEF-UHFFFAOYSA-N	302.790	3.580	0	50	DHAA	
COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3)no2)cc1	423662	JTXNEFMRGFIDDO-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
CCN(CCC(=O)Nc1cccc(OC)c1)Cc1ccccc1	454763	LNPYGHASYXBYPJ-UHFFFAOYSA-N	312.413	3.546	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1	470314	JZLAJQKVYTYDEY-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
O=C1NN=C(c2ccc(Cl)cc2)C[C@H]1c1c[nH]c2ccccc12	614891	NTUAOINAOPHOSG-AWEZNQCLSA-N	323.783	3.829	0	50	DHAA	
c1ccc2oc(-c3nn4c(-c5ccncc5)nnc4s3)cc2c1	2439577	GYROVJHKERMGOM-UHFFFAOYSA-N	319.349	3.661	0	50	DHAA	
CCCc1cc(C(=O)OC)c(NC(=O)c2ccc(C)o2)s1	2762879	RKJGVHKEMQIKAE-UHFFFAOYSA-N	307.371	3.641	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)Nc1cc(F)ccc1F	2869001	UWZZXQJAVOKEPG-UHFFFAOYSA-N	311.715	3.944	0	50	DHAA	
O=S(=O)(Nc1ccccc1F)c1ccc(Cl)c(Cl)c1	2881873	XTTCCNSMKNRFSG-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1	4284459	FFFPYJTVNSSLBQ-UHFFFAOYSA-N	320.344	3.976	0	50	DHAA	biogenic,in-man
COc1cc2nc3n(c2cc1OC)[C@@H](O)C=C(C(C)(C)C)S3	4386796	CMSHQJOEGLLOQA-AWEZNQCLSA-N	320.414	3.580	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cccc(C)c2C)C1	4724099	ZBGXCMJLVANBLQ-LSDHHAIUSA-N	301.386	3.689	0	50	DHAA	
O=C(NCc1ccco1)c1ccc(OCc2ccccc2)cc1	4842541	YGHKZPASGCKUED-UHFFFAOYSA-N	307.349	3.789	0	50	DHAA	
CCN(Cc1ccccc1)Cc1ccc(OC)c(OC)c1OC	4988967	NCPQXAOTCNIGGM-UHFFFAOYSA-N	315.413	3.735	0	50	DHAA	
Cc1ccc(Sc2ccc(/C=C3\SC(=N)NC3=O)o2)cc1	5102682	IDXXVZYCFKXLEB-WQLSENKSSA-N	316.407	3.878	0	50	DHAA	
CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)CC(C)(C)C	7759655	TUTOXQGTRFSMFZ-UHFFFAOYSA-N	315.417	3.830	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	12138885	CYALEWWSWXFRDZ-UHFFFAOYSA-N	317.433	3.671	0	50	DHAA	
CCOc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1	13669427	AZRVWSVBQQCFAE-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
Cc1ccccc1S(=O)(=O)N1CCC[C@@H]1c1cccs1	15836312	IZNYOJULPOAREO-CYBMUJFWSA-N	307.440	3.582	0	50	DHAA	
O=C(Nc1ccccc1F)c1nnn(-c2ccccc2)c1C1CC1	16648560	QDFGGDOIISTIJL-UHFFFAOYSA-N	322.343	3.536	0	50	DHAA	
c1ccc2c(C[C@H]3CN(Cc4nccs4)CCO3)cccc2c1	20294625	XDOOJUHKOVKTKH-KRWDZBQOSA-N	324.449	3.740	0	50	DHAA	
C[C@H]1CN([C@@H](C)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1	23280735	JPXWTDOUGVVMTG-RWMBFGLXSA-N	301.352	3.746	0	50	DHAA	
COc1ccccc1/C=C/CN1CCN(c2ccccc2C)CC1	23281511	YVNZDVXWJILRGO-JXMROGBWSA-N	322.452	3.839	0	50	DHAA	
Cc1cccc(C[C@H](C)n2cnc3cc(Cl)ccc3c2=O)n1	32558393	MVQHDDMAZPPRNZ-LBPRGKRZSA-N	313.788	3.557	0	50	DHAA	
Cc1nn(C)c(C(=O)c2cccc(C(F)(F)F)c2)c1Cl	44126263	OJXWBDGLHXEDET-UHFFFAOYSA-N	302.683	3.632	0	50	DHAA	
CC(C)n1cc(CN(Cc2ccsc2)C[C@H]2CCCO2)cn1	55227961	WZRAOVVDARXQLL-QGZVFWFLSA-N	319.474	3.707	0	50	DHAA	
CC(=O)Oc1c(C)cc(CN(C)[C@H](C)c2nccs2)cc1C	55371290	HVWOBEMLXNWSBK-CYBMUJFWSA-N	318.442	3.878	0	50	DHAA	
CCc1ccc(-c2c(-c3ccccc3)ncn2CCCO)nc1	65373348	PIHVAGMHPSVYMV-UHFFFAOYSA-N	307.397	3.557	0	50	DHAA	
CCOC1CCN(C(=O)COc2ccccc2[C@H](C)CC)CC1	72006392	ARSBVLVCWFBTCJ-OAHLLOKOSA-N	319.445	3.606	0	50	DHAA	
Cc1ncsc1CCN(C)C(=O)C[C@H]1CCc2ccccc21	72406865	XSJJCVXVRRHCIE-OAHLLOKOSA-N	314.454	3.573	0	50	DHAA	
C[C@H](c1ccccn1)N(C)Cc1cn(C)nc1-c1ccccc1F	72431778	SVFZCDMUSKLBEL-CQSZACIVSA-N	324.403	3.814	0	50	DHAA	
COCC1(Cn2ccnc2-c2nccn2C(C)C)CCCC1	77322416	UDRDHUDISSKYLT-UHFFFAOYSA-N	302.422	3.534	0	50	DHAA	
Brc1ccc(-c2oncc2Br)cc1	86033274	MHDMBSNEFVOFGJ-UHFFFAOYSA-N	302.953	3.867	0	50	DHAA	in-vitro
CCCNC(=O)c1cccc(-c2cc(OC)ncc2Cl)c1	96148650	YLONSVXMBDLICY-UHFFFAOYSA-N	304.777	3.550	0	50	DHAA	
COc1ccc([C@]2(C(=O)NCc3ccsc3)CC2(C)C)cc1	97601014	XRQCGVAWXNFNFR-SFHVURJKSA-N	315.438	3.741	0	50	DHAA	
CCN(C(=O)[C@H]1CCCc2c(O)cccc21)c1nc(C)cs1	190508303	CBUVSVLSOHGLEV-AWEZNQCLSA-N	316.426	3.630	0	50	DHAA	
Cc1noc2ncnc(NCc3nc(-c4ccccc4)cs3)c12	195508621	ISFSJOHWYWIXNF-UHFFFAOYSA-N	323.381	3.662	0	50	DHAA	
COc1ccccc1C1CCN(Cc2cnn(C(C)C)c2)CC1	216130864	PRMBDWRIWSHGAZ-UHFFFAOYSA-N	313.445	3.852	0	50	DHAA	
Nc1ccc(C(=O)N2CCCCC[C@@H]2c2cccc(F)c2)cn1	220229792	OTGVKHPQOKQJPD-MRXNPFEDSA-N	313.376	3.560	0	50	DHAA	
CC[C@@H](NC(=O)C1(c2ccccc2F)CC1)c1ccc(C)cn1	223175520	OUEYUQDLRCKQAL-MRXNPFEDSA-N	312.388	3.828	0	50	DHAA	
O=C(Nc1ccc(C(=O)O)c(Cl)c1)c1ccc2cc[nH]c2c1	238190552	DFIXBAQDLCXUIN-UHFFFAOYSA-N	314.728	3.772	0	50	DHAA	
CC(C)(C)[C@@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1	241644432	PQRZIIUDGKURFB-FPCVCCKLSA-N	305.393	3.597	0	50	DHAA	
CC(C)N(Cc1ccco1)C(=O)c1ccc(Br)o1	298375521	KWGAGQWQVZSLQR-UHFFFAOYSA-N	312.163	3.686	0	50	DHAA	
CCCN(CC1CC1)C(=O)c1cccc(-c2cccnc2O)c1	299770983	TXUYYSGJRDWZER-UHFFFAOYSA-N	310.397	3.716	0	50	DHAA	
CC1(C)CCc2nc(NC(=O)c3ncoc3C3CC3)sc2C1	333170745	NQWJWPAPMGXEJI-UHFFFAOYSA-N	317.414	3.776	0	50	DHAA	
O=C(NCc1ccc(-c2ccccc2)cc1)[C@@H]1CCC[C@H](O)C1	439411208	NOIJEMGAJDFBCM-MOPGFXCFSA-N	309.409	3.521	0	50	DHAA	
C[C@@H](Sc1cnn[nH]1)c1ncc(-c2ccc(Cl)cc2)o1	443521288	IJHQFERDEOQHCB-MRVPVSSYSA-N	306.778	3.966	0	50	DHAA	
CC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc2c(c1)CCCC(=O)N2	620576132	RPFDXLAPRPFERX-XJKSGUPXSA-N	314.429	3.755	0	50	DHAA	
COc1cccc(C2(NC(=O)N[C@@H]3CCC[C@@H]4C[C@@H]43)CCC2)c1	665117036	BXCOKBXIKOLNNT-XOKHGSTOSA-N	314.429	3.562	0	50	DHAA	
C=CC(=O)Nc1cccc(C(=O)N2CCC[C@]2(C)CC(C)C)c1	868653498	OCXALMOAPMUYMM-LJQANCHMSA-N	314.429	3.852	0	50	DHAA	
C[C@H](Cn1ccnc1)c1nc(-c2cccc(C(F)(F)F)c2)no1	1875279613	TXTFPKQDTKLAJR-SNVBAGLBSA-N	322.290	3.756	0	50	DHAA	
CN(Cc1nc[nH]n1)c1cc(C(F)F)nc2ccc(Cl)cc12	2325731702	SHZMNRUJNIYZAY-UHFFFAOYSA-N	323.734	3.580	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N(C)c3nc[nH]n3)c(F)c2)cc1C	2325825837	DPWYQUOZRQDEKR-UHFFFAOYSA-N	324.359	3.504	0	50	DHAA	
CC(C)OC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1	117711	RKIRUXZWGAGJDW-MDWZMJQESA-N	309.365	3.904	0	50	DHAA	
CCC1CCC(N2CCN(c3ccccc3OC)CC2)CC1	276903	HSKFNMLURMXZGZ-UHFFFAOYSA-N	302.462	3.786	0	50	DHAA	
O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3	305843	PNOUXTXNENTVGJ-UHFFFAOYSA-N	314.385	3.524	0	50	DHAA	
Cn1cc([C@H](CC(=O)c2ccccc2)C(=O)O)c2ccccc21	384263	CFCVZKGESVQTIL-HNNXBMFYSA-N	307.349	3.620	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)Oc1ccc(F)cc1Cl	398586	JBHGOFAMSMSXPF-UHFFFAOYSA-N	323.707	3.877	0	50	DHAA	
CCCN1CCC(N2CCC(Cc3ccccc3)CC2)CC1	1229403	ZAXRDRXDFPRGGR-UHFFFAOYSA-N	300.490	3.816	0	50	DHAA	
Nc1nc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)n2n1	2469927	VIQVOCMJHFBVFN-UHFFFAOYSA-N	321.771	3.694	0	50	DHAA	
Cc1ccccc1-n1ncc(C(=O)c2ccccc2Cl)c1N	2522172	FTNPDUXOSHSLCU-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
COc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC	2678149	MVEYULWONHLZAX-UHFFFAOYSA-N	318.394	3.953	0	50	DHAA	
Cc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@H]32)cc1	4524503	CMQKORYZVNPMIX-AZUAARDMSA-N	320.436	3.752	0	50	DHAA	biogenic
CCC[C@H](C)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1	8382872	MBRRICUIIZTCGS-ZDUSSCGKSA-N	323.433	3.801	0	50	DHAA	
Cc1csc(NC(=O)[C@@H](C)Nc2ccc(F)c(Cl)c2)n1	8392102	KHUZVXLWMXNIMP-MRVPVSSYSA-N	313.785	3.683	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)c[nH]1	11817073	AWVGPOKARKRIDF-AWEZNQCLSA-N	319.399	3.841	0	50	DHAA	
C[C@@H](Sc1ccccc1)C(=O)Nc1ccccc1C(=O)O	13166048	WOSDWKNTAINYLY-LLVKDONJSA-N	301.367	3.504	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCCN2C[C@H](C)O[C@@H](C)C2)c1	20118231	WLEZBYKAMHZLDO-IRXDYDNUSA-N	305.462	3.997	0	50	DHAA	
Cn1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)n1	20605799	PQDMCXLFGOCCIX-UHFFFAOYSA-N	308.263	3.520	0	50	DHAA	
C[C@]12CCCCC1=N[C@H](c1ccc(Br)cc1)N2O	23114669	YDHRIITUKRMOGQ-KBPBESRZSA-N	309.207	3.926	0	50	DHAA	
COc1ccc(CN[C@@H](C)CCc2ccc(O)cc2)c(OC)c1	23280367	VGWYSEMOMRGELR-AWEZNQCLSA-N	315.413	3.520	0	50	DHAA	
OCCCCNC1CCN(c2cccc(-c3ccccc3)c2)CC1	63834583	LGNYQTZYAOVXGS-UHFFFAOYSA-N	324.468	3.685	0	50	DHAA	
Cc1noc(C)c1CN(C)C(=O)c1ccc(-c2ccccc2)[nH]1	67713744	JLJPXYSTQHEVNR-UHFFFAOYSA-N	309.369	3.559	0	50	DHAA	
Cc1ccc(Cl)c(NC(=O)CSc2nc(C)cc(C)n2)c1	71257937	LXMZTKQAWBUJCP-UHFFFAOYSA-N	321.833	3.786	0	50	DHAA	
CCc1cnc(C)nc1N1CCO[C@@H](c2ccc(Cl)cc2)C1	71422280	MNTLDVWBISBXHN-MRXNPFEDSA-N	317.820	3.579	0	50	DHAA	
COc1c(F)cc(-c2cn(CCc3cccs3)nn2)cc1F	91468258	XMXMEMUJZFYHMF-UHFFFAOYSA-N	321.352	3.536	0	50	DHAA	
Cc1ncsc1CN1CCC[C@H](c2ccc(C(=O)O)cc2)C1	95374486	TWYWKOSSTMMZDU-HNNXBMFYSA-N	316.426	3.529	0	50	DHAA	
CC(C)c1cccc(CN(CCO)[C@@H]2CCc3ccccc32)n1	131623572	LMAPLHHMRTVZCD-HXUWFJFHSA-N	310.441	3.687	0	50	DHAA	
Cc1oc2ccccc2c1C(=O)N1CCn2c1nc1ccccc12	185161529	FLLGKZORFZLSJW-UHFFFAOYSA-N	317.348	3.751	0	50	DHAA	
CC[C@H](NC(=O)N[C@H](C)C[C@@H](O)c1ccco1)c1cccs1	221870615	PBKFRDHRUKVECT-FRRDWIJNSA-N	322.430	3.604	0	50	DHAA	
COCC1(CNC(=O)[C@@H](c2ccccc2)C(C)C)CCCC1	222930067	STHPEUYXWBDHEP-QGZVFWFLSA-N	303.446	3.749	0	50	DHAA	
O=c1[nH]c([C@H]2C[C@H]3CC[C@H]2C3)nc2sc3c(c12)CCCS3	225572028	NPQAGCHBTGNURO-QXEWZRGKSA-N	318.467	3.927	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1c(F)cccc1Cl	227224107	GKTFTFPKBGNPKZ-ONERCXAPSA-N	311.784	3.697	0	50	DHAA	
Cc1ccc(NC(=O)CC2(C(=O)O)Cc3ccccc3C2)c(C)c1	237669396	FQMMBVDOIYOYJW-UHFFFAOYSA-N	323.392	3.502	0	50	DHAA	
CN(CCCOc1ccccc1Cl)Cc1nccn1C1CC1	252478776	AVASSJIFVPKLJS-UHFFFAOYSA-N	319.836	3.772	0	50	DHAA	
CN(C)[C@@H]1CCCN(c2nc(-c3ccc(F)cc3)cs2)CC1	277296169	ZWVQFIJRRRLJCW-OAHLLOKOSA-N	319.449	3.870	0	50	DHAA	
COC[C@H](C)Nc1ccccc1NC(=O)c1sccc1C	281506493	QVWLUFBQKNLSAF-LBPRGKRZSA-N	304.415	3.756	0	50	DHAA	
CS[C@@H](C)C(=O)N(Cc1csc(C)n1)c1ccc(F)cc1	298704124	IQJQHLWZRXYKIG-JTQLQIEISA-N	324.446	3.875	0	50	DHAA	
c1cnc(-c2ccnc(N[C@@H]3CC[C@@H]4CCCC[C@@H]4C3)n2)cn1	333567650	PCZWPSFUVKNGKM-RRFJBIMHSA-N	309.417	3.704	0	50	DHAA	
CC(C)(CC(=O)N1CC[C@H](n2ncc3ccccc32)C1)C1CC1	346233303	OQJGKQKHRGNDSH-INIZCTEOSA-N	311.429	3.636	0	50	DHAA	
O=C(NCCCSCc1ccco1)[C@H]1CC12CCCCC2	426428847	GBICKXGQZJUMTH-OAHLLOKOSA-N	307.459	3.990	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)Nc1cccnc1F	843689632	XVGMDGMLFKZGGZ-UMVBOHGHSA-N	308.397	3.637	0	50	DHAA	
O=C(Nc1ccc(-c2ccon2)cc1)c1cnc2n1CCCCC2	886953992	UUASNRJMJXMITP-UHFFFAOYSA-N	322.368	3.517	0	50	DHAA	
Cc1ccc2oc(C(=O)N[C@@H]3CCCc4cnccc43)cc2c1	889281010	WYSHSSZFLKBKCE-MRXNPFEDSA-N	306.365	3.944	0	50	DHAA	
O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@H](C(F)(F)F)C1	929065833	QGCIIQAJTMHCBK-JTQLQIEISA-N	311.225	3.730	0	50	DHAA	
O=C(O)c1c(-c2ccccc2OC(F)(F)F)noc1C1CC1	1384479947	OGQCHFZTRPZSKF-UHFFFAOYSA-N	313.231	3.816	0	50	DHAA	
CC(C)N1C[C@H](CN2CCC3(CCCCCC3)C2)CCC1=O	1775983328	VTHIZDMZFGVKCD-KRWDZBQOSA-N	306.494	3.680	0	50	DHAA	
FC(F)(F)[C@@]12C[C@@H]1CN(c1cc(-c3ccccc3)cnn1)C2	1875392734	QZDVQMSWUXVHKE-UKRRQHHQSA-N	305.303	3.532	0	50	DHAA	
FC(F)(F)c1cccc(Nc2nc(Cl)nc(Cl)n2)c1	152512	FAFZIJKMZUBDSO-UHFFFAOYSA-N	309.078	3.941	0	50	DHAA	
CCOc1ccc(/C=C2\N=C(c3ccccc3F)OC2=O)cc1	187739	PNNUBWKIHOHFFY-WJDWOHSUSA-N	311.312	3.569	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2ccccc2OC)cc1	528689	KIFSIQGYKFGGIJ-UHFFFAOYSA-N	314.341	3.516	0	50	DHAA	
COc1cccc(NC(=O)CCc2cccc(OC)c2Cl)c1	4542831	OOYYBBGBOQDCDL-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
Cc1ccc2oc(-c3ccc(NC(=O)[C@H]4CCCO4)cc3)nc2c1	4828473	UIAJQUMGMHCKAH-QGZVFWFLSA-N	322.364	3.921	0	50	DHAA	
Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1	6500554	GVDWBPWKYCCXIN-UHFFFAOYSA-N	307.353	3.914	0	50	DHAA	
CC(=O)N1CCC[C@@H]1c1nc2ccccc2n1Cc1ccccc1	8587016	ZKQRHLMHESLMJH-LJQANCHMSA-N	319.408	3.768	0	50	DHAA	
CC1CCN(CCOCCOc2cccc3ccccc23)CC1	8752940	RZOVEPHYOUYLTG-UHFFFAOYSA-N	313.441	3.967	0	50	DHAA	
Cc1cnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1	8908337	DQLBVHAHZKZXLH-UHFFFAOYSA-N	310.806	3.739	0	50	DHAA	
CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1	12138875	RTZSNRRLXDRAFL-UHFFFAOYSA-N	317.433	3.671	0	50	DHAA	
CO[C@H]1CCCN(C(=O)c2oc3c(Cl)cc(C)cc3c2C)C1	12372888	QSOIRNYBBCSOML-LBPRGKRZSA-N	321.804	3.954	0	50	DHAA	
CC(C)Sc1nnc(-c2cccnc2)n1Cc1ccccc1	12382832	GZIMWRHBHBPOIB-UHFFFAOYSA-N	310.426	3.889	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)NCc3ccccn3)cc2C1	12545116	FBBAYKIZERPSDJ-GFCCVEGCSA-N	300.427	3.588	0	50	DHAA	
Cc1cc2sc(NC(=O)c3cccnc3)nc2cc1Cl	17749629	XIKTWHFGIGBICX-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@H]1C	17783785	DYFDBVXADFWANG-OKILXGFUSA-N	312.413	3.552	0	50	DHAA	
Cc1cccc(C)c1OC[C@H](C)NC1CSCCSC1	19145700	FLJPLFOSQFCXTC-AWEZNQCLSA-N	311.516	3.509	0	50	DHAA	
c1ccc2c(NC3CC3)nc(Nc3ccc4c(c3)OCO4)nc2c1	41149690	LYHKVIJQMPQQCR-UHFFFAOYSA-N	320.352	3.676	0	50	DHAA	
O=C(c1cccs1)N1CCC(Oc2ccc(F)cc2)CC1	49706295	NHGJHEJSHHEQPA-UHFFFAOYSA-N	305.374	3.571	0	50	DHAA	
Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)c1C	59739954	JLPLPKQMNVVLLC-HNNXBMFYSA-N	316.445	3.527	0	50	DHAA	
C[C@H](c1cccc(-c2ccc(NC(=O)C3CC3)nc2)c1)N(C)C	65405881	YTLMXXQUDQOCED-CYBMUJFWSA-N	309.413	3.720	0	50	DHAA	
Oc1ccc(Cc2nncn2-c2cccc3ccccc23)cc1	67650762	YNKQMZUBEBUICG-UHFFFAOYSA-N	301.349	3.717	0	50	DHAA	
Cc1ccccc1[C@@H](NC(=O)Cc1ccncc1)c1ccccc1	67965141	SWBQEYBYXIAUGR-NRFANRHFSA-N	316.404	3.838	0	50	DHAA	
CCCC[C@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccnc1	72427088	VMQDFXUMSZKAPQ-HNNXBMFYSA-N	324.432	3.719	0	50	DHAA	
Cc1cc(-c2nc(-c3ccccn3)nn2C2CCCCC2)no1	95511169	ATAMGGHWWVUTAZ-UHFFFAOYSA-N	309.373	3.809	0	50	DHAA	
C[C@@]12C=C3[C@H]4CC[C@@H](C4)[C@@]3(C[C@@H]1S(=O)(=O)c1ccccc1)C2	101003757	ZUBUQRHGRFRIDN-BHHKEHIISA-N	314.450	3.985	0	50	DHAA	
Cc1nc(CNC(=O)c2ccc(C3CCC3)cc2)sc1C	188534567	PGJUNILGSLNPRY-UHFFFAOYSA-N	300.427	3.957	0	50	DHAA	
COc1cc(SC)ccc1NC(=O)N1C[C@@H]2CCC[C@H]2C1	192679535	ZXVYTBQCMGQYKO-RYUDHWBXSA-N	306.431	3.681	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ncc(C)[nH]1	215155289	VIXKMGYVRHUJJN-LBPRGKRZSA-N	311.307	3.618	0	50	DHAA	
COc1c(F)cccc1CN1CCC([C@H](C)N2CCCC2)CC1	216239866	MIGILEVIMVSYRG-HNNXBMFYSA-N	320.452	3.531	0	50	DHAA	
CCN1CC[C@H](N(C)C(=O)Nc2cccc(Cl)c2)[C@@H](C)C1	229845378	XERPCEOYYPCOAF-WFASDCNBSA-N	309.841	3.534	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	239203412	SIRDUEBANVXGRZ-YDRHNJASSA-N	301.430	3.785	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2cc(-c3cccnc3)no2)no1	252499222	RXJUUQVVXKTZCD-SFHVURJKSA-N	324.384	3.760	0	50	DHAA	
COc1ccc([C@@H](CN(C)C)NCc2cccc3[nH]ccc23)cc1	253416469	DYRGCLYFOIKTER-HXUWFJFHSA-N	323.440	3.569	0	50	DHAA	
CC1(C)Cc2cc(NC(=O)c3cc(O)nc(C4CC4)c3)ccc2O1	329982514	AINPVVZMEPLQPA-UHFFFAOYSA-N	324.380	3.630	0	50	DHAA	
Cc1nccc(NC(=O)N2CC3(CCC3)[C@H]2c2ccccc2)n1	333576216	YZPQSLCUBIVARJ-MRXNPFEDSA-N	308.385	3.544	0	50	DHAA	
CC(C)OC[C@H](C)Nc1ccc(Cc2nnc3ccccn23)cc1	408515872	QDYJFHGXDAUOBJ-HNNXBMFYSA-N	324.428	3.546	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCCO2)Nc1cccc2[nH]ccc12	603560551	PQQPMCIASVLHJT-UHFFFAOYSA-N	323.352	3.973	0	50	DHAA	
Cc1nc(NCc2ccc3c(c2)nc(C)n3C)ccc1Cl	1529179859	FKRDQTRCELMUIW-UHFFFAOYSA-N	300.793	3.851	0	50	DHAA	
CCc1cnc(C)nc1N[C@@H](C)c1ccc2c(c1)OCCCO2	1529190942	PYHVQCJBURENRJ-LBPRGKRZSA-N	313.401	3.682	0	50	DHAA	
CCc1cc(O)ccc1-c1ccc(OCCn2ccnc2)cc1	1772711592	VZQYOQQHSFFAJB-UHFFFAOYSA-N	308.381	3.897	0	50	DHAA	
FC(F)Oc1ccc(-c2nccn2CC[C@@H]2CCOC2)cc1	1857712005	CTRGKFKHJRTWBO-GFCCVEGCSA-N	308.328	3.578	0	50	DHAA	
c1cc(NCc2ccc(C3CCC3)cn2)cc(-c2nc[nH]n2)c1	1875300849	SJBPXXZLUAKFOB-UHFFFAOYSA-N	305.385	3.746	0	50	DHAA	
COc1ccc(CSC[C@H]2CC[C@]3(C2)CC3(F)F)nn1	2325777221	MWBQOENXXJYORQ-GWCFXTLKSA-N	300.374	3.544	0	50	DHAA	
COc1ccccc1-c1cc(C(=O)N[C@H](C)c2ccccc2)no1	423715	SRKVLOFTYWDKDP-CYBMUJFWSA-N	322.364	3.841	0	50	DHAA	
Cc1nc2cc(NC(=O)N3c4ccccc4C[C@@H]3C)ccc2n1C	470907	ODRIGTGKRVZVTD-LBPRGKRZSA-N	320.396	3.865	0	50	DHAA	
CCOc1cccc(C(=O)Nc2ccccc2OC(F)F)c1	527939	XJKOXAURWYAIBG-UHFFFAOYSA-N	307.296	3.939	0	50	DHAA	
Cc1ccc(C(=S)N2CCN(c3ccccc3F)CC2)cc1	573522	VSZZKPRFRZEUJB-UHFFFAOYSA-N	314.429	3.632	0	50	DHAA	
COc1ccc(CSCC(=O)Nc2c(F)cccc2F)cc1	610175	KLFLEDVLOGMJHL-UHFFFAOYSA-N	323.364	3.845	0	50	DHAA	
Cc1cc(Br)c(I)cc1F	2516781	TZXUAIBBPDNZQO-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
CC(C)c1ccc(OCCCn2cnc3ccccc3c2=O)cc1	2863129	OQLZJAQSZGNPIG-UHFFFAOYSA-N	322.408	3.989	0	50	DHAA	
Clc1ccc(-c2ccc(CNc3ncn[nH]3)o2)c(Cl)c1	4999794	QKRXXPIWDGIQSY-UHFFFAOYSA-N	309.156	3.984	0	50	DHAA	
COc1ccccc1N1CCN(C[C@@H](C)c2ccccc2)CC1	12383497	GWYZUWALQDLSLF-QGZVFWFLSA-N	310.441	3.621	0	50	DHAA	
CCOCCCNC(=O)N[C@H](C)c1ccc(Cl)cc1Cl	13330013	AIVICJKHBRIESN-SNVBAGLBSA-N	319.232	3.780	0	50	DHAA	
Oc1cccc([C@@H](O)CNCc2c(Cl)cccc2Cl)c1	57354888	FSRDJXXZGAOXAK-HNNXBMFYSA-N	312.196	3.522	0	50	DHAA	
CC(C)(C)c1n[nH]c2c1[C@H](c1ccnc3ccccc13)CC(=O)N2	65417614	SUZQYSKCANJJSX-ZDUSSCGKSA-N	320.396	3.730	0	50	DHAA	
CC(C)(C)c1n[nH]c2c1[C@@H](c1ccnc3ccccc13)CC(=O)N2	65417615	SUZQYSKCANJJSX-CYBMUJFWSA-N	320.396	3.730	0	50	DHAA	
CCN(CC)c1ccc(C(=O)N(C)[C@H](C)c2cccnc2)cc1	67605721	WMJZXFYKMSJWJN-OAHLLOKOSA-N	311.429	3.761	0	50	DHAA	
C[C@H](Cc1ccccn1)N(C)C(=O)c1ccc(-c2ccccc2)[nH]1	67867990	MCVHRBXHKRRSCW-OAHLLOKOSA-N	319.408	3.780	0	50	DHAA	
CCCc1oncc1C(=O)NCc1ccc2[nH]c(C)c(C)c2c1	71753829	GWMJRDVJSIPVDC-UHFFFAOYSA-N	311.385	3.655	0	50	DHAA	
Fc1ccccc1-n1cc(CN2CCC[C@@H]2c2ccccn2)cn1	72172837	KPYOIZWFMVFVMX-LJQANCHMSA-N	322.387	3.744	0	50	DHAA	
FC(F)(F)Oc1cccc(-c2cnc3ccc(Cl)nn23)c1	113133064	UOWNIZQQIBFCJF-UHFFFAOYSA-N	313.666	3.948	0	50	DHAA	
Cc1cc(NC(=O)C[C@H](O)C(C)C)ccc1Oc1ccncc1	192588862	OCHQDEOSCROVCX-INIZCTEOSA-N	314.385	3.528	0	50	DHAA	
CCSc1ccc(C(=O)N2CCC[C@H](c3ccn[nH]3)C2)s1	221256113	BQEAPBGSDOMYKT-NSHDSACASA-N	321.471	3.603	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)Nc1cccc(CC(=O)O)c1	235772728	QHGRLSAMNXDTMJ-UHFFFAOYSA-N	303.745	3.528	0	50	DHAA	
O=C(N[C@@H]1CC[C@H]2CCCC[C@H]2C1)c1cnc2ccccc2n1	247754797	WRIPPLRUEWGQPL-QLFBSQMISA-N	309.413	3.719	0	50	DHAA	
Cc1cc(Cl)c(C(=O)Nc2cccc(CC(=O)O)c2)cc1C	431795308	PDJBLUUJXMXMQJ-UHFFFAOYSA-N	317.772	3.836	0	50	DHAA	
CCc1cc(C(=O)NC[C@H]2CCC3(CCCCC3)O2)ccc1O	487704445	CRKHVFJQEGOEDZ-MRXNPFEDSA-N	317.429	3.566	0	50	DHAA	
CCCCCc1ccc(-c2cnn(C)c2C(=O)O)c(F)c1F	534658067	ILOQBWNBYHDITR-UHFFFAOYSA-N	308.328	3.796	0	50	DHAA	
O=C(NCC[C@H](c1ccc(F)cc1)c1ccco1)c1cc[nH]c1	670464652	KXWVPUDRPJXMMF-MRXNPFEDSA-N	312.344	3.699	0	50	DHAA	
O=C(NC[C@@H]1C[C@H]1C(F)(F)F)Nc1ccc(C2CCC2)cn1	931573582	DQFRVWRJGQNYPF-NWDGAFQWSA-N	313.323	3.669	0	50	DHAA	
Cc1cccc(OC2CN(c3nc(C)nc4ccccc34)C2)c1	1506400376	DLWRWCMTFSUPHE-UHFFFAOYSA-N	305.381	3.514	0	50	DHAA	
CN(C(=O)c1cc2ccccc2s1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529120329	XBKAGCLKMABRFR-NMWPEEMBSA-N	315.438	3.523	0	50	DHAA	
CC[C@@H](SC)c1nc(-c2ncc(Br)s2)no1	1615549446	HTNHUAJKVMJKIE-RXMQYKEDSA-N	320.237	3.770	0	50	DHAA	
OC[C@H]1CCC[C@@H](n2ccnc2-c2ccc3ncccc3c2)C1	1857730697	VAWBIKVOHWDPST-WMLDXEAASA-N	307.397	3.822	0	50	DHAA	
C=CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(CO)c1	2069391587	XIIIISQEDZWBEV-UHFFFAOYSA-N	303.745	3.749	0	50	DHAA	
O=C(/C=C/c1cncs1)Oc1ccc(-c2cscn2)cc1	2325748880	IQNHUUIDCVMTOL-AATRIKPKSA-N	314.391	3.885	0	50	DHAA	
CCC(=O)Nc1ccc(Nc2nccc(C(C)(F)F)n2)cc1	2325789535	WOTGJXABSJXRRY-UHFFFAOYSA-N	306.316	3.680	0	50	DHAA	
Cc1cc(NC(=O)c2cc3sccc3[nH]2)ccc1CN(C)C	2325855927	VFKHYQNQMBMTTH-UHFFFAOYSA-N	313.426	3.852	0	50	DHAA	
COc1cc(OC)c2nc(-c3ccc(CCN)cc3)cc(C)c2c1	2356140466	JZKUSOAYJBYHEI-UHFFFAOYSA-N	322.408	3.729	0	50	DHAA	
Fc1ccc([C@H]2C[C@H](c3ccccc3F)n3ncnc3N2)cc1	222107	YAFAWIGJHODIJD-HZPDHXFCSA-N	312.323	3.703	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)c(OC)cc2OC)cc1	362457	AFBKLBYJOMCASK-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CNC(=O)c1cccc2c1[C@H](C(=O)C(C)(C)C)c1ccccc1-2	398928	XVGZHSLXVPXXGM-QGZVFWFLSA-N	307.393	3.774	0	50	DHAA	
CCOC(=O)c1ccc(NC(=S)NC2CCCCCC2)cc1	444155	QTUQSEKWCVYJST-UHFFFAOYSA-N	320.458	3.873	0	50	DHAA	
COc1ccc(NC(=O)COc2ccc(C)cc2)cc1Cl	449408	VWEDTZPINKIUQG-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
O=C1N/C(=C/c2ccccc2F)C(=O)N1c1cccc(Cl)c1	463313	LQRAUBYKUNBQFI-RIYZIHGNSA-N	316.719	3.576	0	50	DHAA	
COc1ccc2c(c1)C1=C(CC2)[C@H](c2ccccc2)N=C(S)N1	759176	DOSXUEMJMVHMKN-KRWDZBQOSA-N	322.433	3.983	0	50	DHAA	
COC(=O)c1cc2ccccc2n1Cc1ccc(Cl)nc1	4051101	FJIZPSDPHZDQDC-UHFFFAOYSA-N	300.745	3.525	0	50	DHAA	
C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N	4215629	AZFLJNIPTRTECV-FUMNGEBKSA-N	311.425	3.837	0	50	DHAA	world
COC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2F)c1	7792218	DHCWFHNSEFOYCL-UHFFFAOYSA-N	307.708	3.518	0	50	DHAA	
Cc1c(C)n(Cc2ccncc2)c2ncnc(NCC(C)C)c12	9422917	LWXJLRWXFSXJKL-UHFFFAOYSA-N	309.417	3.559	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ccccc1F)N1CCCCO1	12573949	WMYUYXGRADSHFZ-KRWDZBQOSA-N	313.372	3.902	0	50	DHAA	
Fc1ccc(CN2CCC[C@]3(CCN(C4CCC4)C3)C2)cc1	12718913	YIIOVDKZNWOQQL-IBGZPJMESA-N	302.437	3.666	0	50	DHAA	
COc1ccc(Cl)cc1NC(=S)NCc1cccs1	13519514	BBELYNPZGVDRGS-UHFFFAOYSA-N	312.847	3.897	0	50	DHAA	
COc1ccc(CCNc2ccc(-c3ccc(F)cc3)nn2)cc1	20728387	DVIXTZIWSRQBIN-UHFFFAOYSA-N	323.371	3.946	0	50	DHAA	
Fc1cc(Cl)ccc1-c1nn2c(-c3ccco3)nnc2s1	32096232	CUUVAIVNWDQEPD-UHFFFAOYSA-N	320.736	3.905	0	50	DHAA	
Cc1cc(NCc2noc(C(C)C)n2)nc(-c2ccccc2)n1	65387046	GLDVZPBYKBJVFA-UHFFFAOYSA-N	309.373	3.571	0	50	DHAA	
C[C@H](c1ccc(-c2nccn2Cc2ccccn2)cc1)N(C)C	67787570	XAHDUQRDMXZYLJ-OAHLLOKOSA-N	306.413	3.616	0	50	DHAA	
Cc1ccc(C(C)(C)NC(=O)c2cc(=O)c3ccccc3[nH]2)cc1	67982936	NJLOMSIPFJOHNH-UHFFFAOYSA-N	320.392	3.502	0	50	DHAA	
Cc1ccc(CNC(=O)c2csc(Cc3ccccc3)n2)o1	82121384	CMGQYDKUHFZGJY-UHFFFAOYSA-N	312.394	3.565	0	50	DHAA	
COC(=O)[C@]1(C)CC[C@H](C(=O)c2ccc(N(C)C)cc2)C1(C)C	86069536	BMEQVLFAKXSKBJ-BEFAXECRSA-N	317.429	3.551	0	50	DHAA	
CCCc1cc(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)[nH]n1	91663712	FYKIWNYCMFQQIH-UHFFFAOYSA-N	322.412	3.648	0	50	DHAA	
CN(CC1=Cc2cc(Cl)ccc2OC1)Cc1cscn1	120206976	TWIMUCPVTYFLFN-UHFFFAOYSA-N	306.818	3.704	0	50	DHAA	
C[C@H]1[C@H](c2ccccc2)CCN1C(=O)c1ccc(Cl)cn1	175789322	IIJYOCLGWJZJLF-SWLSCSKDSA-N	300.789	3.753	0	50	DHAA	
COc1ccccc1CNC(=O)Nc1ccccc1CSC	184808977	RCTKHOJLIBBTTQ-UHFFFAOYSA-N	316.426	3.880	0	50	DHAA	
CCCC[C@@H](NC(=O)c1c(F)cccc1OC)c1cccnc1	223788940	RHENRXHNLWVNKS-OAHLLOKOSA-N	316.376	3.891	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@H]1CC[C@@H](C)c2ccccc21	248445571	FCDAUMJTHQJOQR-PEBVRCNWSA-N	311.429	3.885	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc2c1OC(C)(C)C2)c1nccs1	252500479	SWNSZFVNLQFOKN-JTQLQIEISA-N	317.414	3.739	0	50	DHAA	
Cc1ccsc1[C@H]1C[C@@H]1C(=O)Nc1cnc2onc(C)c2c1	269719983	PXRTWUPIHOZJJE-STQMWFEESA-N	313.382	3.643	0	50	DHAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)c1cc(F)ccc1F	349459473	LKZMWHIRZUUHEV-UHFFFAOYSA-N	305.280	3.532	0	50	DHAA	
CN(C(=O)c1occ2c1CCC2)[C@@H]1CCCN(c2ccccc2)C1	353084175	PIUPAMAVWWKERF-QGZVFWFLSA-N	324.424	3.509	0	50	DHAA	
Cc1nc2ccc(-c3cccc([C@H](C)N4CCCC4)c3)cn2n1	426382934	PNKDIBUFHSZSRX-AWEZNQCLSA-N	306.413	3.862	0	50	DHAA	
CC[C@H](NC(=O)c1cnoc1-c1ccccc1)c1ncccc1C	426510137	NICVLZLSZDATLR-INIZCTEOSA-N	321.380	3.926	0	50	DHAA	
COc1ccnc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)c1	604704028	SCCFEJJVFBMGLX-SJORKVTESA-N	310.397	3.546	0	50	DHAA	
CCSc1ccccc1NC(=O)Cn1nc(C)c(CC)c1C	952969826	DBEKRAHHLUMZPX-UHFFFAOYSA-N	317.458	3.813	0	50	DHAA	
CCCC[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C2CC2)O1	1529197074	KDLXZAOWVFVYIB-CRAIPNDOSA-N	311.429	3.804	0	50	DHAA	
COc1ccc(F)c(OC)c1C(=O)NC1C[C@H]2CCC[C@H](C1)C2	1875315471	WGWNWTYONPKFTD-RYUDHWBXSA-N	321.392	3.542	0	50	DHAA	
C[C@@H]1CCCC[C@H]1CC(=O)N1CC(c2ccc(C(=O)O)cc2)C1	2325812780	GKPGAMYPHGBUMN-CJNGLKHVSA-N	315.413	3.527	0	50	DHAA	
Cc1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1	129788	MRYYDDHYMVQIGF-UHFFFAOYSA-N	304.777	3.678	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc2ccccc2c1	209881	UGUULXBAGBPGHP-ZIAGYGMSSA-N	303.427	3.791	0	50	DHAA	
Fc1ccc(-c2nc3nonc3nc2-c2ccc(F)cc2)cc1	454048	ONASAVFDGPAFGK-UHFFFAOYSA-N	310.263	3.625	0	50	DHAA	
CCNc1ccccc1C(=O)OCC(=O)c1ccc(CC)cc1	482451	CVDTVSAMTFITNJ-UHFFFAOYSA-N	311.381	3.721	0	50	DHAA	
Cc1sc(NC(=O)CN2CCCCC2)nc1-c1ccccc1	563618	FCWPVQZSACGZDU-UHFFFAOYSA-N	315.442	3.543	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)Nc1ccc2c(c1)CCC2	611104	PWHKAUHMESVZEX-UHFFFAOYSA-N	310.353	3.606	0	50	DHAA	
COc1ccc(OC)c(NC(=O)Nc2cccc(C(C)=O)c2)c1	1741599	TXBLIWHQIPFLOD-UHFFFAOYSA-N	314.341	3.550	0	50	DHAA	
CCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccccc1	2520660	NALCDGDGLJAMQW-UHFFFAOYSA-N	306.365	3.775	0	50	DHAA	
O=C(O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1	4529399	XUXRXWLKUYPGMZ-UHFFFAOYSA-N	317.388	3.653	0	50	DHAA	biogenic,in-vitro
CCc1ccccc1NS(=O)(=O)Cc1ccccc1Cl	4742286	WWQZZKIEYIRZLH-UHFFFAOYSA-N	309.818	3.844	0	50	DHAA	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1cccc(Cl)c1	4867152	CAFMYWXDWDWWSH-MEBBXXQBSA-N	303.745	3.507	0	50	DHAA	
CC(C)(C)c1cc(Cn2ncccc2=O)cc(C(C)(C)C)c1O	4990053	HMHSKEXRCHCJQG-UHFFFAOYSA-N	314.429	3.592	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2cccs2)c(OC)c1	9141846	WFEKLQGKMBJJGT-UHFFFAOYSA-N	318.398	3.748	0	50	DHAA	
CC(C)c1nc2cc(C(=O)N[C@@H]3CCOC(C)(C)C3)ccc2o1	11842269	WBQLMCHNNWNNKN-CYBMUJFWSA-N	316.401	3.639	0	50	DHAA	
CCC(=O)[C@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1	12753959	RYCWXSYFEHHOSF-ZDUSSCGKSA-N	318.442	3.903	0	50	DHAA	
COc1cc(NCc2ccc3[nH]ccc3c2)cc(OC)c1OC	14988144	JDNQNSWDMKLEMI-UHFFFAOYSA-N	312.369	3.806	0	50	DHAA	
CO[C@@H]1CCCN(Cc2nc(-c3cc(F)cc(F)c3)oc2C)C1	15078708	YFOMADQZTNRWMV-OAHLLOKOSA-N	322.355	3.539	0	50	DHAA	
O[C@H](CNCc1ccc(-c2ccccc2F)o1)c1ccccc1	19872432	HMOCHMXWHVTYHE-GOSISDBHSA-N	311.356	3.909	0	50	DHAA	
COc1ccc(CC[C@H](C)NC2CC(C)(C)NC(C)(C)C2)cc1	32587003	XQSUQPFXNUEHFW-HNNXBMFYSA-N	318.505	3.915	0	50	DHAA	
CC(C)c1ccc(-c2csc(NC(=O)[C@@H]3CCOC3)n2)cc1	69338773	YYDHKAZWYBDLHS-CQSZACIVSA-N	316.426	3.909	0	50	DHAA	
Cc1nc(C)c(C(=O)N2CCC[C@](C)(c3ccccc3)C2)s1	91410275	MHLUQJZPIUICAM-SFHVURJKSA-N	314.454	3.954	0	50	DHAA	
Cc1nc(N2CCOCC2)ccc1N[C@@H](C)c1ccccc1F	120890223	JHSBHEVPSPLLLS-ZDUSSCGKSA-N	315.392	3.539	0	50	DHAA	
CN(Cc1ccsc1)Cc1ccn(-c2c(F)cccc2F)n1	131429996	FKCIFGRGATUIID-UHFFFAOYSA-N	319.380	3.844	0	50	DHAA	
CSc1ccc(C)c(C(=O)O[C@@H](c2ncccn2)C2CC2)c1	170609292	CWHKTZORRIRYKJ-OAHLLOKOSA-N	314.410	3.815	0	50	DHAA	
Cn1cnnc1SC(Cc1ccccc1)Cc1ccccc1	241170961	KDECKJXRGBVQQR-UHFFFAOYSA-N	309.438	3.761	0	50	DHAA	
CCc1nc(CN[C@@H]2CCOc3c(F)ccc(F)c32)cs1	361249084	DWNKHHSGAIHLLB-GFCCVEGCSA-N	310.369	3.597	0	50	DHAA	
Cc1ccccc1C1CCN(C(=O)c2conc2C2CC2)CC1	377891796	DCAABSMCGPYLME-UHFFFAOYSA-N	310.397	3.880	0	50	DHAA	
CSc1ccc2nc(NC[C@H](CO)C(C)C)cc(C)c2c1	1506412927	GHHVLMADNRKOFY-CYBMUJFWSA-N	304.459	3.942	0	50	DHAA	
CC(C)n1c(NC(=O)[C@@H]2CCCSC2)nc2ccc(F)cc21	1875358897	MVWJLSZOEVQDRM-LLVKDONJSA-N	321.421	3.838	0	50	DHAA	
COc1ccc([C@H](C)NC[C@H](CO)Cc2ccccc2C)cc1	2325742189	DGFJZTJEPRTAHV-DLBZAZTESA-N	313.441	3.505	0	50	DHAA	
CC[C@H](NCC1(c2ccccc2)CC(F)(F)C1)c1cncnc1	2325773884	RWOPCNYHZMALFO-INIZCTEOSA-N	317.383	3.884	0	50	DHAA	
O=S(=O)(Nc1ccc(Cl)cc1Cl)c1ccc(F)cc1	28949	WWNKBRWBVZHMJZ-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
O=C(Nc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2	30179	FZKUFRZANYWTRX-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
c1ccc(COn2c3c(c4c5nonc5ccc42)CCCC3)cc1	439846	FUUAYYKDLVUIML-UHFFFAOYSA-N	319.364	3.685	0	50	DHAA	
CCN(C(=O)CSc1nc2ccccc2[nH]1)c1ccccc1	561721	BXRYXAYGMWYSMM-UHFFFAOYSA-N	311.410	3.708	0	50	DHAA	
O=C(COC(=O)c1cnccn1)c1ccc(C2CCCCC2)cc1	780076	WNNSLBOJKFBMFY-UHFFFAOYSA-N	324.380	3.564	0	50	DHAA	
Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1	1439683	QWCCPFNBTXBJLC-UHFFFAOYSA-N	317.801	3.788	0	50	DHAA	
COc1ccc(CCNC(=O)c2ccc(C(F)(F)F)cc2)cc1	2729973	OXLSUXGSGXKSBJ-UHFFFAOYSA-N	323.314	3.687	0	50	DHAA	
CCOc1ccc(OCCCOc2cccc(OC)c2)cc1	2984783	IKCHZJVKOKPVRM-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1OCCOCCn1ccnc1	3462301	FTKKNARXFTVZOX-UHFFFAOYSA-N	302.418	3.585	0	50	DHAA	
C[C@@H](c1cccc(-n2cccc2)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	6275417	OWWHQQGTQBLTHI-JCGIZDLHSA-N	322.408	3.714	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1	12138327	TVOMUIZSCDAHOG-UHFFFAOYSA-N	310.397	3.776	0	50	DHAA	
Fc1ccc(C2=CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	16662623	OIZUDYRIWSMTCE-UHFFFAOYSA-N	311.356	3.844	0	50	DHAA	
c1ccc(C2(c3ccccc3)[C@H]3CCC[C@]32N2CCOCC2)cc1	22014335	ZAGFOAXVNHNHOL-SFTDATJTSA-N	319.448	3.857	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1S(=O)(=O)c1ccccc1	36620911	OVJJXLUVUVDRCJ-QGZVFWFLSA-N	301.411	3.521	0	50	DHAA	
COc1ccc(-c2cccc(C(=O)O)c2)cc1Br	65336992	AAYOTNRWOUSBAC-UHFFFAOYSA-N	307.143	3.823	0	50	DHAA	in-vitro
Clc1ccc([C@@H]2CN(Cc3ccccn3)CCO2)cc1Cl	66851016	VSZYANZGJSPHGI-INIZCTEOSA-N	323.223	3.962	0	50	DHAA	
COc1cccc(Cl)c1-c1ccc2nc([C@H](C)O)[nH]c2c1	67867885	YLORKKPYRJSTIR-VIFPVBQESA-N	302.761	3.945	0	50	DHAA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)CCc1ccncc1	70884823	PTKBIPVMBLEPFR-INIZCTEOSA-N	310.441	3.887	0	50	DHAA	
Cc1noc(C)c1CN1CCC[C@H]1c1nc(-c2ccccc2)no1	77406429	BWJORGHJOLPESC-INIZCTEOSA-N	324.384	3.679	0	50	DHAA	
Fc1ccc2nc([C@H]3CCCCN3Cc3ccncc3)[nH]c2c1	77564204	LFPQWWKPMJQFSR-QGZVFWFLSA-N	310.376	3.824	0	50	DHAA	
C[C@@H]1[C@H](C(=O)N(C=O)c2cccc(Cl)c2)[C@H]2C=C[C@H]1C21CC1	103216826	MUPWWESKFYTUIR-SRMUXQRQSA-N	315.800	3.678	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccncc2)on1	127127603	JVNWMHFVBSQYIH-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
CCCCS[C@@H](C)C(=O)N[C@H]1CCCc2c(O)cccc21	170611471	JKJLZAXOGMQOIL-WFASDCNBSA-N	307.459	3.808	0	50	DHAA	
C[C@@H](SCc1ccccc1Cl)c1nc(-c2nnc[nH]2)no1	188503736	ZAZQWTDFGBGLID-MRVPVSSYSA-N	321.793	3.503	0	50	DHAA	
Cc1ncsc1C(=O)Nc1ccc(Cl)cc1-n1cccn1	191497071	ZHNLYCLEOQOPSS-UHFFFAOYSA-N	318.789	3.543	0	50	DHAA	
Cc1nc(C)n(Cc2cccc(N[C@@H](C)c3cccc(O)c3)c2)n1	240897289	IRUYIADQCMDOTI-ZDUSSCGKSA-N	322.412	3.822	0	50	DHAA	
O=c1c(-c2ccccc2)cncn1Cc1nc2ccccc2s1	252499035	RUDFTHRHKJTZJK-UHFFFAOYSA-N	319.389	3.568	0	50	DHAA	
O=C(CC1CCOCC1)N1CCC[C@@H]1/C=C/c1cccs1	253419460	NJXPJAPRNBIICP-LLYBFZRZSA-N	305.443	3.569	0	50	DHAA	
CC[C@@H]1CC[C@@H](c2nnc([C@H]3CCO[C@@H]3c3ccccc3)o2)O1	299752446	UDSMGRADAWQYAR-FXUDXRNXSA-N	314.385	3.945	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)Nc1ccc(F)cc1Cl	299789973	AVFVKKRAVWPWCC-GFCCVEGCSA-N	314.788	3.902	0	50	DHAA	
CCC[C@]1(CO)CCCN1C(=O)c1sc(C(C)(C)C)nc1C	332679112	JLZNJSXUIPSPFU-QGZVFWFLSA-N	324.490	3.516	0	50	DHAA	
CCCOc1ccc(NC(=O)C[C@@H](C)n2cccn2)cc1Cl	424587608	AJAGKAZNFKHIQH-GFCCVEGCSA-N	321.808	3.915	0	50	DHAA	
O=C(O)CCc1ccc(NCc2nc3c(s2)CCCC3)cc1	901640003	PGYPDZIRXRDQTQ-UHFFFAOYSA-N	316.426	3.651	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCC(c2cnc[nH]2)CC1	934315712	SXZSKYMOMJXPTB-UHFFFAOYSA-N	315.417	3.628	0	50	DHAA	
CCSCc1nnc2sc([C@H](C)Oc3ccccc3)nn12	1776111042	POKKZUDFSVHYPR-JTQLQIEISA-N	320.443	3.579	0	50	DHAA	
Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2CCC(=O)O)c(Cl)c1	2325762619	ZHZWOXWGQFBYNX-DOMZBBRYSA-N	323.820	3.802	0	50	DHAA	
CCn1c(=O)n(CC2CC3(C2)CC(F)(F)C3)c2ccccc21	2325841094	CJRMALQWQLUYCL-UHFFFAOYSA-N	306.356	3.648	0	50	DHAA	
S=C(Nc1cccnc1)Nc1ccccc1Br	112105	UKQLOESSYYMPCG-UHFFFAOYSA-N	308.204	3.653	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)cn1	170970	ACNXOCXSISQRFE-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
O=C(Cc1cccc2ccccc12)Nc1ccc2c(c1)OCCO2	438001	OECOPMCVEXMGGZ-UHFFFAOYSA-N	319.360	3.792	0	50	DHAA	
CCOC(=O)c1cc(C)sc1NC(=O)Cc1ccc(F)cc1	1002175	KTHNXYZAHBXFOL-UHFFFAOYSA-N	321.373	3.554	0	50	DHAA	
CO[C@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccccc1	1095616	MDBYEINLRZQYLP-SFHVURJKSA-N	311.425	3.988	0	50	DHAA	
COC(=O)c1cccn2c(Cl)c(-c3ccc(F)cc3)nc12	1395460	ABOBUZQIYAHIKW-UHFFFAOYSA-N	304.708	3.580	0	50	DHAA	
CCCSc1ncc(Cl)c(C(=O)NCc2ccccc2)n1	2885393	DOHOUNXUTOEVJJ-UHFFFAOYSA-N	321.833	3.562	0	50	DHAA	
Cc1cccc(C)c1NC(=O)C(=O)c1cn(C)c2ccccc12	4414587	OTJVVZBVXNUMDR-UHFFFAOYSA-N	306.365	3.617	0	50	DHAA	
CC[C@@H](Oc1ccccc1)C(=O)Nc1nc2c(s1)CCCC2	4454890	RVPUKAJJFMLWGQ-CQSZACIVSA-N	316.426	3.818	0	50	DHAA	
CC[C@H](C)C(=O)Nc1cccc(NC(=O)c2cccs2)c1	4520015	UXUJVCMHDWDUDJ-NSHDSACASA-N	302.399	3.985	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1	4869051	KGBNMNFTDZLHGN-UHFFFAOYSA-N	313.353	3.571	0	50	DHAA	
CSc1ccccc1NC(=O)[C@H]1CC(C)=C(C)C[C@H]1C(=O)O	6740962	OCBCKOSBGMUYDI-QWHCGFSZSA-N	319.426	3.794	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1	8007600	NFFZGPFVMZIOOB-ZDUSSCGKSA-N	324.808	3.678	0	50	DHAA	
CCc1ccccc1NC(=O)N1CCC[C@@H]1c1ccnn1CC	21791841	PJKHSPUJFGBBJC-MRXNPFEDSA-N	312.417	3.834	0	50	DHAA	
COc1cccc(C(=O)O)c1OCc1ccc(F)cc1Cl	34927115	DHOWMOKYOOAHQM-UHFFFAOYSA-N	310.708	3.765	0	50	DHAA	
Clc1ccc2c(c1)C=C(c1nnc(-c3cccnc3)o1)CO2	40456279	SKRWQQJMYZQHNA-UHFFFAOYSA-N	311.728	3.718	0	50	DHAA	
COC[C@](O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1	71767152	VBIZCWZPGGDLKZ-SFTDATJTSA-N	319.404	3.748	0	50	DHAA	
FC(F)(F)c1ccc(NCc2ccc(-n3cncn3)cc2)cc1	157513029	YMRNCMAXVRSZDH-UHFFFAOYSA-N	318.302	3.898	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)c1[nH]nc2c1CCCC2	194327458	SSUMCTRJPSHRQK-KRWDZBQOSA-N	309.413	3.574	0	50	DHAA	
Cc1ccc(Cl)c(C(=O)N2CCCC[C@@H]2CN2CCCC2)c1	221316263	FAEGKEAMZQEAKR-OAHLLOKOSA-N	320.864	3.739	0	50	DHAA	
C/C(=C\C(=O)N[C@H](C)c1nc(C)cs1)c1ccccc1F	222055833	QEIWBIIDWOYBOR-ZJNQMXKESA-N	304.390	3.871	0	50	DHAA	
CC(C)(C)OC(=O)N1CCCCCN1C(=O)OC(C)(C)C	238157440	HCTPTLWFFCKYLO-UHFFFAOYSA-N	300.399	3.560	0	50	DHAA	
CC(C)(C)[C@H](NCc1cc(C(N)=O)cs1)c1ccc(F)cc1	269123553	GNKLIAWNSPICSM-OAHLLOKOSA-N	320.433	3.863	0	50	DHAA	
CC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)c1	294295345	VXUPYJUAUQPCQP-JQHSSLGASA-N	317.429	3.692	0	50	DHAA	
CC1=CCN(C(=O)c2cc(C)nc3c(Cl)cccc23)CC1	426404128	CVDLEZXKEUDTJK-UHFFFAOYSA-N	300.789	3.989	0	50	DHAA	
O=C(c1cccc(-n2cccc2)c1)N1CCCOc2ccccc21	679404692	HCVNXPNWKDGOEZ-UHFFFAOYSA-N	318.376	3.907	0	50	DHAA	
Cc1cc(C(F)(F)F)c(N(C)C[C@@H](C)c2nccs2)nn1	784251142	GLOZTCHKSDLSLL-MRVPVSSYSA-N	316.352	3.500	0	50	DHAA	
CCn1ncc(C)c1NC(=O)c1c(-c2ccccc2)ccnc1C	1529095218	OPWAXNNYHSINRF-UHFFFAOYSA-N	320.396	3.834	0	50	DHAA	
Cc1ccc(C(=O)N[C@@H](C)CN(C)CC2CC(C)(C)C2)s1	1875335552	TWGBLBKFDFDZNJ-LBPRGKRZSA-N	308.491	3.543	0	50	DHAA	
COc1cc(-c2cccc([C@@H](C)N3CCCC3)c2)c(=N)[nH]c1C	2100554826	CDPNFFFIHOMMGD-CQSZACIVSA-N	311.429	3.635	0	50	DHAA	
CC[C@@H]1CC[C@@H](C)N(c2nnc(-c3ccc4[nH]ccc4c3)n2C)C1	2325840261	VPJBMCLNPPOART-ZIAGYGMSSA-N	323.444	3.978	0	50	DHAA	
O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	2325880156	XBELUJMMUMMSIF-UDECWFEFSA-N	302.462	3.547	0	50	DHAA	
CC(C)=CC(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1	149000	VAXJPBAUEKOZPJ-UHFFFAOYSA-N	310.349	3.915	0	50	DHAA	
O=C(O)CCn1c(SC2CCCCC2)nc2ccccc21	175910	RIRVBNUFCXDFFO-UHFFFAOYSA-N	304.415	3.936	0	50	DHAA	
C=C(c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1	242356	NQHIGJXPJYAUPP-UHFFFAOYSA-N	300.354	3.783	0	50	DHAA	
O=C(O)C[C@H](c1ccccc1)c1cc(Br)ccc1O	312399	FBEXBGDUKSAFSF-GFCCVEGCSA-N	321.170	3.761	0	50	DHAA	
Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)C[C@@H](c1ccccc1)C2	427699	OMMQVOAXEPRMHH-AWEZNQCLSA-N	311.381	3.801	0	50	DHAA	
COC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc(C)c1C	434020	MAPWVHKBGBOJDF-BQYQJAHWSA-N	319.382	3.705	0	50	DHAA	
CCC(=O)N1N=C(c2ccc(C)o2)C[C@@H]1c1cccc(F)c1	613130	DIFKEAHCQKCZSJ-OAHLLOKOSA-N	300.333	3.815	0	50	DHAA	
CCn1c2ccccc2n2c(SCc3ccccc3)nnc12	1078133	PDGCQHOPQFKCNY-UHFFFAOYSA-N	308.410	3.996	0	50	DHAA	
CC(C)OCCOc1ccc2oc(-c3ccco3)cc(=O)c2c1	1791305	CQVHTRQSNKZBCC-UHFFFAOYSA-N	314.337	3.857	0	50	DHAA	
CCCc1ncc(C(O)(c2ccccc2)c2ccccc2)n1C	3876551	HVFJCTZJWXDMNJ-UHFFFAOYSA-N	306.409	3.657	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1	3907642	CNNMRHLSHLZFDS-UHFFFAOYSA-N	324.311	3.936	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)C(=O)c1c[nH]c2ccccc12	4163254	WVBQQRWLBPORDU-UHFFFAOYSA-N	312.756	3.951	0	50	DHAA	
CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)Nc1cc(C)on1	13331826	PGRQYGDTLZOMPY-CYBMUJFWSA-N	308.765	3.741	0	50	DHAA	
COc1cc(-c2cccc(-c3ccn(C)n3)c2)cc(OC)c1OC	23192957	NFXRKJZRRLZWTO-UHFFFAOYSA-N	324.380	3.780	0	50	DHAA	
Cc1nnc(NC(=O)N2CCC[C@@H](c3ccccc3)CC2)s1	63835057	WZZJKSLJXDSYES-CQSZACIVSA-N	316.430	3.648	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)Cc1cnc(-c2ccco2)nc1	67489569	WDTHFFWXPLKTCP-MRXNPFEDSA-N	308.385	3.715	0	50	DHAA	
Cc1cc(=O)oc2cc(CN(C)[C@@H](C)c3ccccn3)ccc12	67514298	WKAUXKDZWDSAER-AWEZNQCLSA-N	308.381	3.689	0	50	DHAA	
CC1(C)C[C@H](c2nccn2CCOc2ccccc2)CCO1	71752623	HDABQUOEYDCAHS-OAHLLOKOSA-N	300.402	3.635	0	50	DHAA	
COc1cccc(OCCc2ccccc2-c2nnc(C)o2)c1	91808572	COMWFSXOLJCZOD-UHFFFAOYSA-N	310.353	3.675	0	50	DHAA	
c1ccc(-c2ccnc(N[C@@H]3CCc4ccccc4C3)n2)nc1	97805536	YFWAJHDIVCIYFB-MRXNPFEDSA-N	302.381	3.508	0	50	DHAA	
CCn1cc(C2CCN(C(=O)Nc3cscc3C)CC2)cn1	124051757	AVJPERKFQHBPKE-UHFFFAOYSA-N	318.446	3.684	0	50	DHAA	
COc1ccc(N[C@H](C)c2nnc(-c3ccc(C)c(C)c3)o2)cn1	129907429	AFVXCYFMCDYORH-CYBMUJFWSA-N	324.384	3.930	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)N[C@@H]1C[C@H]1C1CCCCC1	129922063	NBVRAMLFIXDAHK-UONOGXRCSA-N	303.406	3.951	0	50	DHAA	
COC(=O)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1	169620338	UNSHPYYIAQJNFO-OAHLLOKOSA-N	302.757	3.870	0	50	DHAA	
COc1ccc(CN[C@@H](C)c2ccsc2)cc1NC(C)=O	170669828	KXUMHRHTICSRKI-NSHDSACASA-N	304.415	3.566	0	50	DHAA	
Cc1cc(C)cc(OCc2noc(CN(C)C3CCCC3)n2)c1	178784597	XQMSKCPFQWIVPC-UHFFFAOYSA-N	315.417	3.640	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N[C@H]1CCCC1(C)C	183728659	QIOIHNRJIVBIJF-INIZCTEOSA-N	312.417	3.881	0	50	DHAA	
CCC1=C(C(=O)Nc2nnc(C(CC)CC)s2)CCCO1	189884355	YSDCVSPZGCXHDN-UHFFFAOYSA-N	309.435	3.855	0	50	DHAA	
O=C(CC[C@H]1CCNC1)Nc1ccc2nc(C3CC3)sc2c1	261850895	OTXNHLLQNUWXGO-NSHDSACASA-N	315.442	3.502	0	50	DHAA	
CCC(CC)C(=O)N1CCCc2c(NC(C)=O)ccc(C)c21	291687588	JMFUFNGYFRTASI-UHFFFAOYSA-N	302.418	3.669	0	50	DHAA	
c1ccc(-c2csc(CN3CCC[C@@H]3Cn3cncn3)c2)cc1	378200658	LJKLAGCEFSYTNO-QGZVFWFLSA-N	324.453	3.671	0	50	DHAA	
CC(C)[C@H]1OCC[C@@H]1C(=O)Nc1csnc1-c1ccccc1	425525034	SEMCTADELPYICP-XJKSGUPXSA-N	316.426	3.810	0	50	DHAA	
CCCNC(=O)c1cccnc1-c1ccc([C@@H](C)N(C)C)cc1	426478725	JTGFHCUHUVIDFD-CQSZACIVSA-N	311.429	3.511	0	50	DHAA	
C[C@@](CC(=O)O)(NC(=O)OCc1ccccc1)C1CCCCC1	686791275	XNCFZOXCSKLQKZ-SFHVURJKSA-N	319.401	3.727	0	50	DHAA	
Cc1ncc(CN(C)Cc2nc3ccc(C(F)(F)F)cc3[nH]2)o1	823717555	PXLYXWZERVUDKQ-UHFFFAOYSA-N	324.306	3.510	0	50	DHAA	
Cc1cc(C)c(NC(=O)c2c(Cl)n[nH]c2C2CC2)cc1O	867418732	PSALCVKONCNWEA-UHFFFAOYSA-N	305.765	3.515	0	50	DHAA	
CCCOc1ccc(CN(C)[C@@H](C)c2ccncc2)cc1CO	952972481	DCPXJAMVPOSAAM-HNNXBMFYSA-N	314.429	3.556	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCC[C@H]3N(C)C)cc2)cc1	952988700	ONXJFHNBJOSRPU-WOJBJXKFSA-N	322.452	3.875	0	50	DHAA	
C[C@H](Nc1ncccc1C(=O)N1CCCC1)c1ccsc1	1704348324	KHVKJBKKQGAZFH-LBPRGKRZSA-N	301.415	3.552	0	50	DHAA	
CN(OCc1ccccc1)C(=O)NC1(c2ccccc2)CCC1	1776002305	YQAHMGDVJQXPLA-UHFFFAOYSA-N	310.397	3.839	0	50	DHAA	
Cn1ccc2cc(-c3nccn3CCCN3CCCC3)ccc21	1857730265	OTOFEMFULZEDSK-UHFFFAOYSA-N	308.429	3.528	0	50	DHAA	
C[C@@H]1C[C@@](C)(NC(=O)Nc2cccc3c2CCCC3)CCO1	1875269955	AZGDZEDUCAYDKK-ACJLOTCBSA-N	302.418	3.645	0	50	DHAA	
O=C(NC[C@H]1CC[C@H]1c1ccccc1)c1cc2c([nH]1)CCCC2	2325822542	AVNDZNQXHCYTFO-SJORKVTESA-N	308.425	3.817	0	50	DHAA	
Cc1ccc([C@@H](C)NC[C@H](CO)Cc2ccccc2C)cc1O	2325841842	HNUFWSOJCAMDME-IAGOWNOFSA-N	313.441	3.511	0	50	DHAA	
CC(C)(C)c1cc(CN2CCC(O)CC2)cc(C(C)(C)C)c1O	45179	BYWITTZEBMRPSI-UHFFFAOYSA-N	319.489	3.944	0	50	DHAA	
CC(=O)c1c(OC(=O)c2ccccc2)ccnc1C(F)(F)F	129179	JHXVHRLUWQNDBQ-UHFFFAOYSA-N	309.243	3.522	0	50	DHAA	
COc1ccc(O[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1	442416	QPVLRUPEJWXWKD-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
Fc1cccc(Cl)c1CSc1nnc([C@H]2CCCN2)o1	2365550	IPGRASLNPAJUSV-LLVKDONJSA-N	313.785	3.579	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Oc2cc(C)ccc2C)c(C)c1	2836233	JCIYIJLLQNMPML-UHFFFAOYSA-N	304.411	3.996	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)cc1	3547928	YTEVXBXIIDIIPA-SFHVURJKSA-N	311.381	3.805	0	50	DHAA	
Cc1cccc([C@@H](CC(=O)N2CCCC2)c2ccccc2)c1O	3634668	MIXLWHOCFNVHPH-SFHVURJKSA-N	309.409	3.845	0	50	DHAA	
Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1	3817467	TVKGTSHBQZEFEE-UHFFFAOYSA-N	312.304	3.514	0	50	DHAA	in-vitro
CCOc1ccccc1NC(=O)c1cccc(OC(=O)CC)c1	4868407	PORSWJXOGOMXJH-UHFFFAOYSA-N	313.353	3.653	0	50	DHAA	
COc1cc2oc(CCc3ccccc3)cc(=O)c2cc1OC	14503972	MVQOWXHYPYRBOE-UHFFFAOYSA-N	310.349	3.595	0	50	DHAA	biogenic,in-vitro
CC(=O)c1ccc(NC(=S)Nc2ccc(O)cc2C)cc1	17024980	NRZUUEBEDMJNSW-UHFFFAOYSA-N	300.383	3.712	0	50	DHAA	
Clc1ccccc1-c1ccc(CN[C@H]2CN3CCC2CC3)o1	20477448	SMPICGBYIZJAQK-KRWDZBQOSA-N	316.832	3.784	0	50	DHAA	
COc1ccc(-n2nc(C)c3c(C(F)F)cc(C)nc32)cc1	20602794	MLRFOXQMQHOUJB-UHFFFAOYSA-N	303.312	3.984	0	50	DHAA	
Cc1ccc(-c2nc(CN(C)[C@@H](C)c3ccncn3)c(C)o2)o1	56696653	OGQBXJBCVQMYPY-LBPRGKRZSA-N	312.373	3.534	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CC[C@@H]1c1cccs1	77408253	OGFUBMPNOQBXCL-CQSZACIVSA-N	310.378	3.990	0	50	DHAA	
c1ccc(COCc2cn(Cc3ccc4cc[nH]c4c3)nn2)cc1	91770165	UGVVETJDGJHBMH-UHFFFAOYSA-N	318.380	3.525	0	50	DHAA	
Cc1ccc(C(=O)O)c(N2CCC[C@@](C)(c3ccccc3)C2)n1	95530854	CRRGAORGLHLOSE-LJQANCHMSA-N	310.397	3.646	0	50	DHAA	
CC(C)(O)[C@H]1CCCN1Cc1csc(Nc2ccccc2)n1	119005522	YTMGJVWTVMWNPQ-OAHLLOKOSA-N	317.458	3.622	0	50	DHAA	
Cc1cnn(-c2ccc(C(=O)N3C[C@@H](C)c4ccccc43)cc2)c1	130094190	VTEMFKRUAIUHJQ-OAHLLOKOSA-N	317.392	3.945	0	50	DHAA	
C[C@@H]1CCC[C@H](CCNC(=O)Nn2cnc3ccccc32)C1	170627492	RSDHKCILDIFVBU-ZIAGYGMSSA-N	300.406	3.506	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@@H](NC(=O)c1ncncc1Cl)CC2	189214918	ZWEJOUCGBODWMV-HNNXBMFYSA-N	315.804	3.671	0	50	DHAA	
C[C@H](N[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1)c1ccccn1	240897263	IRPLYMXOSLDCKE-FRYIKTPZSA-N	321.468	3.928	0	50	DHAA	
O=C(Nc1cccc2cccnc12)c1cccc2ccc(O)nc12	241588171	PAJVMKMXELRNMV-UHFFFAOYSA-N	315.332	3.741	0	50	DHAA	
Fc1ccc(I)c(C(F)(F)F)c1F	263620155	BBNLTTHZNFOIQW-UHFFFAOYSA-N	307.987	3.588	0	50	DHAA	
C[C@H](Cc1ccc(Cl)cc1)N(C)Cc1nc(C(C)(C)C)n[nH]1	328596121	TUTQYPWCHFRAAB-GFCCVEGCSA-N	320.868	3.819	0	50	DHAA	
CC(C)c1ccc([C@H](C)CC(=O)N2CC[C@@H](N)C[C@H]2C)cc1	408519223	WGXXMXXWNMRZPI-IIDMSEBBSA-N	302.462	3.642	0	50	DHAA	
Cc1ccnc(-c2ccc(C(=O)NCCCOC(C)C)cc2)c1	426699849	BMFURMCDNPREJE-UHFFFAOYSA-N	312.413	3.602	0	50	DHAA	
CCCOc1cccc(-c2nn(-c3ccccc3)cc2CN)c1	606422244	FKOVXXFSNVXNOH-UHFFFAOYSA-N	307.397	3.787	0	50	DHAA	
FC(F)(F)c1ccccc1CCN[C@@H]1CCCc2c[nH]nc21	857850307	QQMGZZBXDVETPH-CQSZACIVSA-N	309.335	3.638	0	50	DHAA	
CCc1c[nH]c2ncnc(NC[C@@H]3C[C@@H]3c3cccc(OC)c3)c12	1775997280	DNGJOVOBFNYJKU-GOEBONIOSA-N	322.412	3.745	0	50	DHAA	
Cc1cc(N2CCC(C3CCNCC3)CC2)c2ccccc2n1	1857681366	BCKPSPJXFMTRGT-UHFFFAOYSA-N	309.457	3.759	0	50	DHAA	
CCCC[C@@H](CC)CN1C(=O)N[C@@H]2CCC3(CC3)C[C@@H]2C1=O	1875290078	PROYXCWOMDRWEX-QLFBSQMISA-N	306.450	3.704	0	50	DHAA	
Cc1cc(C(=O)Nc2ccccc2CCO)c2c(c1)[C@@H](C)CCN2	2325802321	ZOQGCMFESLLMFS-AWEZNQCLSA-N	324.424	3.701	0	50	DHAA	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCn1cc(Cl)cn1	2325865409	BDNURASWEYRQDF-CFVMTHIKSA-N	312.841	3.931	0	50	DHAA	
CCN(C(=O)c1cccc(-c2ccccc2)n1)c1cccnc1	2325875518	UVONMSQFNKVPHJ-UHFFFAOYSA-N	303.365	3.810	0	50	DHAA	
C[C@H](CCc1ccccc1)NC(=O)/C=C/c1ccc2c(c1)OCO2	318042	BKHOZTACONAJEC-HBIYDYFMSA-N	323.392	3.566	0	50	DHAA	
CCn1c(C)c(C(C)=O)c(NCc2ccccc2)nc1=S	468464	DJEKBHPIXFUTHY-UHFFFAOYSA-N	301.415	3.756	0	50	DHAA	
COc1cccc(OCCOC(=O)Nc2cccc(Cl)c2)c1	2983311	JNYVDGSCIJYYAD-UHFFFAOYSA-N	321.760	3.976	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1	3908314	SVZILWUFQQKINR-UHFFFAOYSA-N	322.320	3.502	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)Nc1ccc2snnc2c1	4108232	XDRBLUMBMZIXQG-UHFFFAOYSA-N	304.762	3.989	0	50	DHAA	
Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)c(Cl)c1	4755228	CRYLGRCHBSTNKM-UHFFFAOYSA-N	308.853	3.687	0	50	DHAA	
CC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccc(F)cc1	4808786	HJGFYEXHYLXQIW-UHFFFAOYSA-N	324.359	3.665	0	50	DHAA	
COC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C	6571328	DJNLNGAZQVYLIJ-UHFFFAOYSA-N	320.439	3.960	0	50	DHAA	
O=C(Nc1ccc2[nH]ncc2c1)c1cccc(C(F)(F)F)c1	6700522	HILBLZSVIMJRQX-UHFFFAOYSA-N	305.259	3.834	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2ccc(C)c(C)c2)cc1OC	6725423	DBHCINVFTGNWKF-AWEZNQCLSA-N	313.397	3.812	0	50	DHAA	
Cn1ccnc1CN1CCC[C@@H](CCc2c(F)cccc2F)C1	12316420	PNCFMTSEOFNUSK-AWEZNQCLSA-N	319.399	3.543	0	50	DHAA	
COc1ccc(OC)c(NC(=O)Nc2ccc3c(c2)CCC3)c1	15934239	VLVNIEMXROQTEB-UHFFFAOYSA-N	312.369	3.837	0	50	DHAA	
CCn1nccc1-c1cc(C(=O)O)c2ccc(Cl)c(C)c2n1	17053564	RPKJAAAGMLVELC-UHFFFAOYSA-N	315.760	3.778	0	50	DHAA	
O=S(=O)(Nc1ccc(OC2CCCC2)cc1)c1cccs1	28260397	NPHBEQSNMAQCNV-UHFFFAOYSA-N	323.439	3.870	0	50	DHAA	
CCOC(=O)c1csc(-c2ccccc2Br)n1	39121825	CPLANXDOXGJYNP-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	
Cc1nc(NC2CCCC2)sc1C(=O)NCc1ccccc1	40267145	QHFLBMMMYHYWGC-UHFFFAOYSA-N	315.442	3.736	0	50	DHAA	
CCCN(Cc1cccc(Cl)c1)C(=O)C[C@H](C)n1cccn1	55284484	MZDCYTOAKUIWAP-AWEZNQCLSA-N	319.836	3.926	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2ccnc(C(C)C)n2)c(C)s1	71762219	QILLMBHCNLFYCM-NSHDSACASA-N	304.463	3.866	0	50	DHAA	
CCc1nnc(CN2CCC[C@@H]2c2nc3ccccc3s2)o1	72155019	QXVUAWRAXIAASC-GFCCVEGCSA-N	314.414	3.579	0	50	DHAA	
CCCc1cc(C(=O)N(C)[C@H](C)c2cc3ccccc3[nH]2)n(C)n1	77323245	KUNDSDMNGUKZMX-CYBMUJFWSA-N	324.428	3.687	0	50	DHAA	
COc1ccc(NC2CCN(CCc3ccccc3)CC2)cc1	141042655	HVZBFQZTWWJOHF-UHFFFAOYSA-N	310.441	3.814	0	50	DHAA	
c1cc(-c2csc(CCCN[C@H]3CCCSC3)n2)ccn1	170074699	WJEMIVREUYXVTL-AWEZNQCLSA-N	319.499	3.623	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2Cc2nnc(C3CC3)n2C2CC2)n1	181431751	IKSZOEHEZNMFQP-KRWDZBQOSA-N	323.444	3.531	0	50	DHAA	
CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O	199818414	PUXVLEHPVDQECF-UHFFFAOYSA-N	309.340	3.912	0	50	DHAA	
Clc1ccc(CN(Cc2ccccn2)C[C@@H]2CCCO2)o1	216336248	VVWNXSBMDVGITP-AWEZNQCLSA-N	306.793	3.509	0	50	DHAA	
Cc1cc(CNC[C@H]2CCCOC2)ccc1Oc1cccnc1	237632980	WCFNEMBBHFYDTK-QGZVFWFLSA-N	312.413	3.699	0	50	DHAA	
CCCCn1nc(C2(c3ccccc3)CC2)nc1[C@@H]1CC[C@H](N)C1	248267326	YJQHGOINJDGFBJ-WBVHZDCISA-N	324.472	3.753	0	50	DHAA	
CC[C@H]1C[C@@H](Cc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)CCO1	253432906	POGIZWVKFJRULM-YXWQFLTLSA-N	322.449	3.736	0	50	DHAA	
CC[C@]1(C)Oc2ccc(NCc3ccnn3C(C)C)cc2O1	279550872	AGKKWQUYHJCZIJ-QGZVFWFLSA-N	301.390	3.974	0	50	DHAA	
Cc1n[nH]c(C)c1-c1cccc(C(=O)N2CCC(F)(F)CC2)c1	299768412	UWKGBVFUKVFAFY-UHFFFAOYSA-N	319.355	3.565	0	50	DHAA	
O=C(Cc1cccc(C(F)F)c1)N1CCC[C@H](C(F)(F)F)C1	408515158	XCVVQWKPPYOASO-LBPRGKRZSA-N	321.289	3.968	0	50	DHAA	
CN(Cc1ccoc1)C(=O)CSc1cn(C)c2ccccc12	426379627	FDWHWEXBUZNJLS-UHFFFAOYSA-N	314.410	3.522	0	50	DHAA	
Nc1ncccc1CN1CCC[C@@H](c2ccc(Cl)cc2)C1	670471168	UFQHQBBYZNHEIP-CQSZACIVSA-N	301.821	3.697	0	50	DHAA	
CC1(C)[C@H](O)CCN1c1nc(-c2ccccc2)c2ccccc2n1	853899437	WABLHWDGSPQAHE-QGZVFWFLSA-N	319.408	3.646	0	50	DHAA	
c1ccc(CC[C@@H](N[C@H]2CCN(C3CC3)C2)c2cccnc2)cc1	902793986	PXGFYFKQGKQADV-PZJWPPBQSA-N	321.468	3.582	0	50	DHAA	
CC(C)Cc1ccc(-c2nc([C@@H](C)c3cnccn3)no2)s1	904132130	QZTVVHBWXPTRLF-NSHDSACASA-N	314.414	3.938	0	50	DHAA	
Cc1nc(O)cc(CN(C)[C@H](C)c2ccc3ccccc3c2)n1	1506418366	SEHICHSBKNNAIG-CYBMUJFWSA-N	307.397	3.837	0	50	DHAA	
Cc1cccc(OCc2nnc(-c3ccc4nc(C)cn4c3)o2)c1	1875341231	LTLCPUQOCXBKKK-UHFFFAOYSA-N	320.352	3.580	0	50	DHAA	
CC(C)(C)c1cc2c(NCc3cc4ncccc4[nH]3)nccn2n1	2325780849	TZAVTMJXBQRJIU-UHFFFAOYSA-N	320.400	3.515	0	50	DHAA	
O=C1C[C@@H](c2cccc(Cl)c2)c2cc3c(cc2N1)OCO3	107491	GTCITSZEPRIKRT-NSHDSACASA-N	301.729	3.543	0	50	DHAA	
FC(F)(F)c1cc(-c2nnc(S)[nH]2)cc(C(F)(F)F)c1	115288	LZZXOKHNNFOHDU-UHFFFAOYSA-N	313.226	3.798	0	50	DHAA	
COc1cccc([C@H]2C[C@@H](c3cccc(F)c3)n3ncnc3N2)c1	222434	QMCGZNBPJBEYMU-SJORKVTESA-N	324.359	3.572	0	50	DHAA	
CC(C)C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1	450467	ZZWYYGRPMKRHSX-UHFFFAOYSA-N	307.353	3.998	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)NC1C2CC3CC(C2)CC1C3	469694	WZZQTQVXZBULEP-UHFFFAOYSA-N	319.832	3.903	0	50	DHAA	
COc1ccc(CCCC(=O)NCCc2ccccc2)cc1C	4724945	XMSMJGOBHOVEDL-UHFFFAOYSA-N	311.425	3.685	0	50	DHAA	
Cc1ccc(C)c(N2CCN(C3Cc4ccccc4C3)CC2)c1	6390394	UGFPJTWZCPQGJN-UHFFFAOYSA-N	306.453	3.593	0	50	DHAA	
CCc1nn2c(C)c(C(C)=O)nnc2c1-c1ccc(Cl)cc1	9225409	XTUXGOPMSGYKON-UHFFFAOYSA-N	314.776	3.518	0	50	DHAA	
C[C@@H](CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1	10475473	DAESNESEXGFIAF-LIRRHRJNSA-N	322.408	3.557	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(Br)cc1)c1cccnc1	13744338	OXDHHKAIKMLHMT-SNVBAGLBSA-N	320.190	3.727	0	50	DHAA	
CCCn1c(=N)n(CCOc2ccccc2C)c2ccccc21	20149569	SMIOCKLLWYODNG-UHFFFAOYSA-N	309.413	3.720	0	50	DHAA	
Fc1ccccc1-n1cc(-c2ccnc(NC3CCCC3)n2)cn1	48371765	SFVGFQUGLPSUAV-UHFFFAOYSA-N	323.375	3.823	0	50	DHAA	
CCC(CC)n1ncc(C)c1NC(=O)c1ccc2[nH]cnc2c1	55212131	XAEVJWABHNEBDH-UHFFFAOYSA-N	311.389	3.681	0	50	DHAA	
CN(C)c1ccc2c(c1)NC(=O)C[C@H]2c1ccc(Cl)s1	65394352	VNEVABBBFVCBOG-LLVKDONJSA-N	306.818	3.942	0	50	DHAA	
CCOC(=O)c1c(-c2ccccc2)ccnc1Br	66323324	BDRRHIOEEONVPQ-UHFFFAOYSA-N	306.159	3.688	0	50	DHAA	
O=c1[nH]c2cc(F)ccc2cc1CN1CCC[C@H]1c1ccco1	67741481	VVQBQWFPCILXCA-INIZCTEOSA-N	312.344	3.597	0	50	DHAA	
Cc1cccc(-n2cnnc2[C@@H]2CCN2Cc2ccccc2)c1	67805583	MGSWEXGAGVHNPD-SFHVURJKSA-N	304.397	3.523	0	50	DHAA	
c1ccc2c(-c3nc([C@H]4CCOC4)no3)cc(C3CC3)nc2c1	96130242	AKQQZAIXCVIIRA-LBPRGKRZSA-N	307.353	3.666	0	50	DHAA	
CCc1ccc(C2=C[C@@H](c3cccc(C)c3)n3nnnc3N2)cc1	101216971	HITIHOOGUWFHEB-SFHVURJKSA-N	317.396	3.600	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]21	101359496	QVXFPTRAUYUMRH-JOCBIADPSA-N	307.393	3.561	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCCC[C@H]2c2ccncc2)no1	154113040	KXTPSMGJUJJEDR-INIZCTEOSA-N	313.401	3.951	0	50	DHAA	
CCNCc1cc(-c2ccc(Br)cc2Cl)n[nH]1	168312610	BEYMKRAMHPDKAI-UHFFFAOYSA-N	314.614	3.602	0	50	DHAA	
Cc1nc(C2(NC(=O)C3=CCCCCC3)CCCCCC2)no1	170598959	GMAGBWVNRGJLJE-UHFFFAOYSA-N	317.433	3.934	0	50	DHAA	
C[C@H]1CN(Cc2cc(C3CCCCC3)no2)CC[C@]1(O)C1CC1	211898494	MXUMUCSHBLBKFQ-IFXJQAMLSA-N	318.461	3.705	0	50	DHAA	
CC[C@H](c1ccc(F)cc1F)[S@](=O)C[C@H]1CCCCO1	241795547	SABMURBEWQUDKQ-ASNKJTAVSA-N	302.386	3.734	0	50	DHAA	
Cc1nnc(SC[C@H]2CCC(C)(C)O2)n1Cc1ccccc1	242339034	ZEIWKJPQUQEAER-OAHLLOKOSA-N	317.458	3.685	0	50	DHAA	
CN1CCC[C@H]1CCN1CCC[C@H]1Cc1ccccc1Cl	252517193	BVZYSOXWRMOXCQ-IRXDYDNUSA-N	306.881	3.831	0	50	DHAA	
Cc1ccc2sc(C(=O)N3CCC[C@H](N(C)C)CC3)cc2c1	290349653	FJDGHBYOJGSAKO-HNNXBMFYSA-N	316.470	3.766	0	50	DHAA	
Cc1cccnc1[C@@H]1CCC[C@@H](Nc2ccc3nn[nH]c3c2)C1	329818091	FQNIGEAOMCBUDM-ZIAGYGMSSA-N	307.401	3.800	0	50	DHAA	
c1cncc([C@H]2CCCN2c2cncc(OC3CCCCC3)n2)c1	329994513	MHRGGFODTVSXJC-QGZVFWFLSA-N	324.428	3.925	0	50	DHAA	
C[C@H](NC(=O)OC(C)(C)C)[C@@H](N)c1ccc2ccccc2c1	406894824	ITQIZTZWTUFJGK-BLLLJJGKSA-N	300.402	3.753	0	50	DHAA	
O=C(Cc1ccccc1C(F)(F)F)NCCC1CC(F)(F)C1	457153677	CWKINTQVWBQQPQ-UHFFFAOYSA-N	321.289	3.800	0	50	DHAA	
O=C(NC[C@H](c1ccc(Cl)cc1)N1CCCC1)C1CCCC1	534667092	MQPYXIMFDBJPDB-QGZVFWFLSA-N	320.864	3.783	0	50	DHAA	
CN1CCCCC[C@@H]1C(=O)NCc1ccc(-c2ccccc2)cc1	823778621	FWDYUMFQJYLCCK-HXUWFJFHSA-N	322.452	3.844	0	50	DHAA	
COC1(OC)CC(NCc2ccc(-c3ccccc3)s2)C1	1615585355	CBWUHUIQJHICHO-UHFFFAOYSA-N	303.427	3.656	0	50	DHAA	
Cn1ncc(CN[C@H](c2cccc(Cl)c2)C(F)F)c1Cl	1616039031	VSJMUJZSWWYKMF-LLVKDONJSA-N	320.170	3.823	0	50	DHAA	
CCc1ccc(CN2CCc3[nH]nc(C4CC4)c3CC2)s1	1857668480	MDVCYJIYIWOCBD-UHFFFAOYSA-N	301.459	3.512	0	50	DHAA	
CCc1c(C(=O)Nc2nnc(CC(C)C)s2)csc1C	2325840637	JLQJGOCLEFFQGO-UHFFFAOYSA-N	309.460	3.921	0	50	DHAA	
CN(Cc1csc2ccccc12)c1nc(=N)[nH]c2c1CCCC2	2325858640	VRIMSDHJSSLRDW-UHFFFAOYSA-N	324.453	3.619	0	50	DHAA	
COc1cccc(NC(=O)COc2ccc(Cl)c(C)c2)c1	451368	LVUNJEXZIACVFB-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
COc1ccccc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F	2084214	PSOUGVINSCFPDM-UHFFFAOYSA-N	317.213	3.643	0	50	DHAA	
CCOc1ccc(/C=C2/SC(=S)N=C2O)c(OCC)c1	2536788	VHVMYHWYNQIYTA-KPKJPENVSA-N	309.412	3.813	0	50	DHAA	
COc1ccc(OCCCCOc2cccc(OC)c2)cc1	2904630	VJSDRNXFBPGSBK-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1	3559866	TUJGYWQPKIJAQY-UHFFFAOYSA-N	321.735	3.908	0	50	DHAA	
CC(C)Oc1c(Cl)cc(CNC(C)(C)CO)cc1Cl	4258164	BWAMGUPMYBJBPW-UHFFFAOYSA-N	306.233	3.641	0	50	DHAA	
COc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1	5106741	RDWCMCYDXXEKDR-UHFFFAOYSA-N	315.438	3.667	0	50	DHAA	
O=C(O)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1	5538754	CPZWBWPALJLUBJ-UHFFFAOYSA-N	304.345	3.669	0	50	DHAA	
Cc1cccc(C)c1OC[C@@H](O)CNC(C)(C)CC(C)(C)C	14230128	ALTWAYVORVETQX-INIZCTEOSA-N	307.478	3.848	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)c(C)o1	14950681	YYQSVGMXVFKBDV-INIZCTEOSA-N	316.376	3.752	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)N1CCC[C@H]1c1cccs1	15837712	OZVXWCHCOMEZMZ-LBPRGKRZSA-N	316.382	3.846	0	50	DHAA	
c1coc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccncc2)c1	19798696	KPBADAPVRFGZPS-QFBILLFUSA-N	317.348	3.917	0	50	DHAA	
FC(F)(F)c1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1	22026830	HLMJOIZGABPANJ-QGZVFWFLSA-N	320.358	3.700	0	50	DHAA	in-vitro
N=C1NC(=O)/C(=C\c2ccc(Sc3ccccc3)o2)S1	23128342	YDIMUHQMVBWHAT-DHZHZOJOSA-N	302.380	3.569	0	50	DHAA	
C[C@@H]1Cc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23	33089062	XITYXWQJZXDPRF-CYBMUJFWSA-N	324.424	3.571	0	50	DHAA	
C[C@@H](CCN1CCC(n2cc(C3CC3)nn2)CC1)c1ccccc1	55280992	REWAANJQQXNRIQ-INIZCTEOSA-N	324.472	3.986	0	50	DHAA	
N[C@@H]1CCCN(C(=O)Nc2ccccc2-c2ccccc2)CC1	97713518	LYJDZEMAWVYWHE-MRXNPFEDSA-N	309.413	3.699	0	50	DHAA	
COCc1ccc([C@@H]2CCCN2c2ccc(OC(F)F)cn2)o1	161554429	GITZVFNIQNPEGH-ZDUSSCGKSA-N	324.327	3.764	0	50	DHAA	
C[C@@H]1CCc2c(F)cccc2[C@@H]1NC(=O)NCc1ccoc1	175448540	GCIGDXRCGJXEIY-BDJLRTHQSA-N	302.349	3.542	0	50	DHAA	
CCN(C(=O)c1csnc1C)[C@H](C)Cc1ccc(OC)cc1	181980406	TYCLHERCVDPFEW-GFCCVEGCSA-N	318.442	3.553	0	50	DHAA	
C[C@H]1CO[C@@H](c2cccc(Cl)c2)CN1C(=O)c1ccoc1	187044175	IJBUPNHGABKPPD-XHDPSFHLSA-N	305.761	3.535	0	50	DHAA	
Fc1cc(Cl)ccc1CN1CCO[C@@H](c2nccs2)C1	189021171	LGICQHJFBDBUDC-CYBMUJFWSA-N	312.797	3.509	0	50	DHAA	
O=C1[C@@H]2CC=C(Cl)C[C@@H]2[C@@H]2c3[nH]c4ccccc4c3CCN12	229822478	CQKQDDPDUJFJHB-JKIFEVAISA-N	312.800	3.756	0	50	DHAA	biogenic
CC[C@H]1CCCCN1C(=O)CN1CCC[C@H]1c1cccc(C)c1	248074387	IBOBGBNMCGIYMT-OALUTQOASA-N	314.473	3.923	0	50	DHAA	
CC(=O)Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1	263639957	PSPYSBGQCKGFRX-UHFFFAOYSA-N	321.711	3.836	0	50	DHAA	
Cc1ccc2[nH]c([C@@H]3CCCN(Cc4cc(C)no4)C3)nc2c1	270686996	WNMLBQIRFDXXIK-CQSZACIVSA-N	310.401	3.547	0	50	DHAA	
CC(C)(C)c1n[nH]cc1C(=O)Nc1cccc(N2CCCC2)c1	292863371	RSLXIOZIVKRXNE-UHFFFAOYSA-N	312.417	3.560	0	50	DHAA	
CC(C)[C@@H](NC(=O)c1ccc(C2CCCCC2)cc1)C(=O)O	349547100	ZAQKGKCXJXMHNT-MRXNPFEDSA-N	303.402	3.573	0	50	DHAA	
C[C@@H](NC[C@H](CCO)c1ccccc1)[C@@H]1C[C@H]1c1cccs1	417302624	CPBKSYWPRUHUHV-LAVFITLUSA-N	315.482	3.996	0	50	DHAA	
CCn1cncc1CNC1(c2ccc(F)cc2F)CCCC1	417965019	LUPRWNWVGMSDFF-UHFFFAOYSA-N	305.372	3.740	0	50	DHAA	
CCCCN(c1cc([C@H]2CCOC2)nc(C)n1)C1CCCC1	426436533	ILWQYTRPECWWDQ-HNNXBMFYSA-N	303.450	3.838	0	50	DHAA	
O=C(CCCCCn1cccc1)Nc1nc2c(s1)CCC2	604418675	FRUVSKVUCPZLMK-UHFFFAOYSA-N	303.431	3.632	0	50	DHAA	
CCn1ccnc1[C@H](C)Nc1cnc2cc(Cl)ccc2n1	624257831	RNARKFYIUYRFFZ-JTQLQIEISA-N	301.781	3.673	0	50	DHAA	
Cc1oc(-c2ccccc2)cc1C(=O)N(CCC(=O)O)C(C)C	630128539	PTIBWUILHUMRFC-UHFFFAOYSA-N	315.369	3.580	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@H](C)c1cc(O)cc(F)c1)CCO2	926192200	HAOGWGNBRJHUMT-DIFFPNOSSA-N	317.360	3.714	0	50	DHAA	
C[C@H](c1cccs1)N(C)Cc1cc(C(N)=O)oc1C(C)(C)C	1529158477	FADHTVMZXKHALQ-LLVKDONJSA-N	320.458	3.931	0	50	DHAA	
Cc1onc(-c2ccccc2)c1-c1ccc2c(c1)OCC(=O)N2	1875349515	ADYFZWWNPZLDTN-UHFFFAOYSA-N	306.321	3.648	0	50	DHAA	
CO[C@H](C)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1	2325820291	MIIOTLJPGRJODT-SNVBAGLBSA-N	316.228	3.610	0	50	DHAA	
N[C@H]1CCN(Cc2ccc3nc[nH]c3c2)c2ccc(Cl)cc21	2325860152	ZUPOJWUJMJBHFU-AWEZNQCLSA-N	312.804	3.626	0	50	DHAA	
COc1ccc(NC(=O)c2cccc(OC(F)F)c2)cc1OC	375192	QHQLKPQQIOQAJM-UHFFFAOYSA-N	323.295	3.558	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)c1ccc(OC(C)=O)cc1	620846	YFQAQVDLJKYVAC-UHFFFAOYSA-N	311.381	3.989	0	50	DHAA	
COc1ccccc1CNC(=O)[C@@H](C)Sc1ccc(C)cc1	2843622	OZSIUEYVDJUWSI-CQSZACIVSA-N	315.438	3.801	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)NCCOc2ccccc2F)cc1	2872947	ABNROCCIBZCHHF-UHFFFAOYSA-N	315.388	3.932	0	50	DHAA	
CC(=O)Oc1ccc(-c2cccc(C(=O)NC(C)(C)C)c2)cc1	3211877	ZLCOGOIYZCCRDS-UHFFFAOYSA-N	311.381	3.807	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2	4761155	BRLDBBSWQZXXNW-UHFFFAOYSA-N	316.420	3.636	0	50	DHAA	
CCCOC(=O)c1c(N)sc(C)c1-c1ccc(OC)cc1	5793472	HYTOBRYCOKAAMV-UHFFFAOYSA-N	305.399	3.881	0	50	DHAA	
O=C(NC1CCCC1)[C@@H](Sc1ccccn1)c1ccccc1	9096359	PTUNAPGJWNUUPF-KRWDZBQOSA-N	312.438	3.974	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1cc(Br)cs1	16579960	WDAHOFXVEVTLMG-SNVBAGLBSA-N	302.237	3.915	0	50	DHAA	
CC[C@@H](C)NC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C	20573025	MGTGXONQVNSCDO-CYBMUJFWSA-N	314.433	3.777	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc2nc(C(C)C)[nH]c2c1	40284415	FPMMTOCSYSZXFI-UHFFFAOYSA-N	309.369	3.947	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2)C1	59739864	VTCHVCQNUWAREY-GFCCVEGCSA-N	322.836	3.563	0	50	DHAA	
CCC(C)(C)c1ccc2c(C(=O)Nn3cnnc3)csc2c1	67820239	IURCTTNVAPLTGP-UHFFFAOYSA-N	314.414	3.564	0	50	DHAA	
Cc1cc(C(=O)N2Cc3ccccc3C2)c2ccc(F)cc2n1	82138901	IJYJHXCFRADDFF-UHFFFAOYSA-N	306.340	3.838	0	50	DHAA	
C[C@@H](Nc1nnc(C(C)(C)C)o1)c1ccccc1-n1cccn1	91505572	NDLKHLNUFOXFOW-GFCCVEGCSA-N	311.389	3.726	0	50	DHAA	
NCCc1ccc2c(c1)OC(c1ccccc1)(c1ccccc1)O2	96027648	AQKSDUPHJBNQIP-UHFFFAOYSA-N	317.388	3.860	0	50	DHAA	
Cn1nc(-c2cccc(Cl)c2Cl)nc1N1CCCCC1	96162267	UUQSAXZQLXNHQJ-UHFFFAOYSA-N	311.216	3.779	0	50	DHAA	
CCc1nccn1[C@H]1CCCN(c2cccc(C(F)(F)F)n2)C1	122939287	AAZDUTBVRIPTJJ-LBPRGKRZSA-N	324.350	3.701	0	50	DHAA	
Clc1cccc(-c2cnc(CN3CC[C@]4(CCOC4)C3)o2)c1	153838382	SEUZLXAVHIJWPU-KRWDZBQOSA-N	318.804	3.607	0	50	DHAA	
CCO[C@H]1C[C@@H](NC(=O)c2ccc3cc[nH]c3c2)C12CCCC2	174576568	UIIRSTJGXCABMX-SJORKVTESA-N	312.413	3.636	0	50	DHAA	
O=C(CCc1ccncn1)N1CCC[C@H]1CCC1CCCCC1	191290092	TXEBFCRIKFCBIS-SFHVURJKSA-N	315.461	3.761	0	50	DHAA	
CC[C@@H](NC[C@@H](O)c1ccccc1F)c1ccccc1OC	192931442	XGRUIBZHBGRVKO-IAGOWNOFSA-N	303.377	3.609	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2C1	239274809	ASDQMGPJYCIRJK-MIMYLULJSA-N	312.196	3.919	0	50	DHAA	
FC(F)c1nnc2ccc(N[C@H]3CCCCC34CCCC4)nn12	253428901	PGESIRFLQLHNOZ-NSHDSACASA-N	321.375	3.977	0	50	DHAA	
c1cc2cn[nH]c2cc1CN1CCC[C@@H]1c1nc2c([nH]1)CCCC2	275438576	FSAHEUGZDGASGF-GOSISDBHSA-N	321.428	3.502	0	50	DHAA	
COc1ccc(CCC(=O)N2CC3(CCC3)[C@@H]2C2CC2)cc1F	291136525	ORKQTOWUSQGEOZ-SFHVURJKSA-N	317.404	3.558	0	50	DHAA	
CCOc1ccc(CC(=O)N[C@H](c2ncccc2C)C2CC2)cc1	299798834	SWUYLMCPQWYLLD-FQEVSTJZSA-N	324.424	3.599	0	50	DHAA	
O=C(Nc1ccccc1-c1cccs1)N1CCC[C@@H]1CCO	429266446	UMSSLSQNRZHXFV-CYBMUJFWSA-N	316.426	3.794	0	50	DHAA	
CN(CC[C@@H](O)c1ccccc1)Cc1ccc2c(ccn2C)c1	823709313	XKZUZOYKLYXCAX-HXUWFJFHSA-N	308.425	3.734	0	50	DHAA	
Cc1csc(SCC(=O)Nc2ccc3c(c2)C[C@H](C)O3)n1	828059996	RJIZVDYWNKGWLY-JTQLQIEISA-N	320.439	3.506	0	50	DHAA	
Cc1cccc(-c2ccc(CN3C[C@H]4C[C@H](O)C[C@H]4C3)cc2)c1	1857692851	XDOMOKJDDKYFBF-AERCQKQUSA-N	307.437	3.865	0	50	DHAA	
CC(C)Oc1cnccc1C(=O)N(C)Cc1cc2ccccc2[nH]1	1875262516	RWGLBSNKEBFPDR-UHFFFAOYSA-N	323.396	3.622	0	50	DHAA	
CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3)nc2C1	96576	HRYGWQGTSUEQIC-UHFFFAOYSA-N	300.383	3.551	0	50	DHAA	
Cn1nc(C(F)(F)F)c(C=O)c1Sc1ccc(F)cc1	169001	ITHPVIWYDAOLDS-UHFFFAOYSA-N	304.268	3.542	0	50	DHAA	
CC(C)(C)c1cc(Cl)c(O)c(NC(=O)c2cccnc2)c1	206262	ZXYNSYVOUAGERA-UHFFFAOYSA-N	304.777	3.990	0	50	DHAA	
Cc1cccc(NC(=O)COc2ccc(Br)cc2)c1	444462	ZVDYEFMBSIGOCU-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
S=C(NCCC1=CCCCC1)Nc1ccc2c(c1)OCO2	610132	BNBIXPPIJQUWNN-UHFFFAOYSA-N	304.415	3.592	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1	815096	RMBXMJOACBFGCW-UHFFFAOYSA-N	318.376	3.849	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1	1064822	PORGDLOVJFDZAX-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
CC[C@@H](NC(=O)NC(=O)c1cccc(Cl)c1)c1ccccc1	2975094	QMWNZRUQGMQTEZ-OAHLLOKOSA-N	316.788	3.931	0	50	DHAA	
CCC(C(=O)Nc1ncccc1C)(C(F)(F)F)C(F)(F)F	3878982	WNDPIDDXZFXVSE-UHFFFAOYSA-N	314.229	3.850	0	50	DHAA	biogenic
COc1cccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1	8576616	IZXIHOHFZAFCEQ-UHFFFAOYSA-N	312.394	3.539	0	50	DHAA	
COc1ccc2nc(-c3ccccc3)c(CN(C)C)c(O)c2c1	8717287	WXJSESLEWATHDR-UHFFFAOYSA-N	308.381	3.678	0	50	DHAA	
Cn1c(C=O)cnc1SCc1ccc(Cl)c(Cl)c1	8729908	DTKSBSWBBDYBHI-UHFFFAOYSA-N	301.198	3.832	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2)c1	12383768	RDYORLDIHXVDSY-GFCCVEGCSA-N	319.788	3.605	0	50	DHAA	
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)s1	13746650	BTSGLMUFOALIDS-UHFFFAOYSA-N	313.713	3.524	0	50	DHAA	
Cc1ccc(Cc2c(C)nc(Nc3ccccc3)[nH]c2=O)cc1	16647853	LFFLMHJCPMARPK-UHFFFAOYSA-N	305.381	3.721	0	50	DHAA	
Cc1cc(C)c2nc(C)cc(CN(C)CCn3ccnc3C)c2c1	20637726	TZPGYAZFZKXLCB-UHFFFAOYSA-N	322.456	3.797	0	50	DHAA	
CC(C)N1C[C@H](c2nc(-c3ccc4c(c3)CCCC4)c[nH]2)CC1=O	23145563	WSPBGXAVQGUJDV-QGZVFWFLSA-N	323.440	3.680	0	50	DHAA	
Cc1nn(C)c(C)c1-c1ccnc(N[C@H](C)c2ccccc2)n1	48319767	NKLVEIHHRRJPLG-GFCCVEGCSA-N	307.401	3.667	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)CCc1cccc2ccccc12	67338878	LAEWVHSJWVZMNV-UHFFFAOYSA-N	318.376	3.510	0	50	DHAA	
Cc1ccc(N2CCC[C@@H](c3[nH]ncc3-c3ccccc3)C2)nn1	67695847	QZRXHNSKKQPOJW-MRXNPFEDSA-N	319.412	3.559	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](CCc3ccc(F)cc3)C2)no1	71638867	SCTBVYIANNENKA-OAHLLOKOSA-N	316.376	3.607	0	50	DHAA	
CN(Cc1cccnc1Cl)C(=O)C[C@@H]1CCc2ccccc21	91364421	OREHDEVIGZDWBU-AWEZNQCLSA-N	314.816	3.814	0	50	DHAA	
CC(C)c1noc([C@H]2CCC(=O)N(C3CCCCCC3)C2)n1	91914754	RKXFRMOHTNFGJB-ZDUSSCGKSA-N	305.422	3.622	0	50	DHAA	
CCCSc1ccc(NC(=O)NCc2nc[nH]c2C)cc1	96159721	NMHMCILCXNKONE-UHFFFAOYSA-N	304.419	3.542	0	50	DHAA	
CCc1oc(C(=O)N[C@H](C)[C@@H](c2ccccc2)N(C)C)cc1C	170597963	YCFNTHBOPWBBCS-KDOFPFPSSA-N	314.429	3.572	0	50	DHAA	
CCc1cc(CNC(=O)[C@]2(c3ccccc3)CC23CCCC3)on1	223191600	KQWKXIJUEBGDMM-HXUWFJFHSA-N	324.424	3.755	0	50	DHAA	
CCn1nc(C)c([C@@H](C)N[C@H]2CCOc3ccc(F)cc32)c1C	225475297	WWZPNJBXEYRSQV-BZNIZROVSA-N	317.408	3.833	0	50	DHAA	
Cc1ccc(OC(F)F)c(CNc2cc(CN(C)C)ccn2)c1	241447103	NREXPGOMZOBWPD-UHFFFAOYSA-N	321.371	3.665	0	50	DHAA	
C[C@H]1C[C@@H](CNC(=O)NCc2ccc(C3CCC3)cc2)CCO1	277091737	NTJWVXFVMXNVSU-HOCLYGCPSA-N	316.445	3.568	0	50	DHAA	
COC[C@@H](NC(=O)c1[nH]ccc1C1CC1)c1cccc(Cl)c1	457804511	KADVGKZDMWPVCU-OAHLLOKOSA-N	318.804	3.663	0	50	DHAA	
Cc1ccc(C)c2sc(NC(=O)CCc3cncs3)nc12	645350999	YBNGMGLAVKPPOU-UHFFFAOYSA-N	317.439	3.941	0	50	DHAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)NCc1cccs1	826608054	QMHYSYXQCQRJBT-UHFFFAOYSA-N	317.389	3.710	0	50	DHAA	
C[C@@H](NC(=O)NCc1nc(C(C)(C)C)co1)c1ccsc1	894654536	CZJMIGDOFGGZDF-SNVBAGLBSA-N	307.419	3.594	0	50	DHAA	
Cc1nc(N2CCC(Cc3ccc(F)cc3)CC2)c2[nH]ccc2n1	1857704685	BMVMPQUUYLWQDU-UHFFFAOYSA-N	324.403	3.865	0	50	DHAA	
C[C@@H]1C[C@H](n2ccnc2-c2c(F)cccc2Cl)CCN1C	1857723223	YUYUWSWOLIQWGT-VXGBXAGGSA-N	307.800	3.998	0	50	DHAA	
C=CC(=O)N(Cc1cc(C)c2ncccc2c1)[C@@H](C)[C@@H]1CCCO1	1875382853	UHSYIZUAOPCHOW-YJBOKZPZSA-N	324.424	3.625	0	50	DHAA	
CC(C)(C)c1ncc(CNCc2csc(-c3ccco3)n2)[nH]1	2325809782	LHIJRQAUDJSRAU-UHFFFAOYSA-N	316.430	3.714	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)Nc1cnc(O)c2ccccc12	2325813414	DXXUHSHGQHQFQB-UHFFFAOYSA-N	312.756	3.775	0	50	DHAA	
Cc1ccc(F)cc1-c1cnn(Cc2ccc(C(=O)O)cc2)c1	2325843319	BICHVPXQTZPQND-UHFFFAOYSA-N	310.328	3.744	0	50	DHAA	
Fc1ccc(-c2nc(C3(c4ccccc4)CCNCC3)c[nH]2)cc1	2356157096	DYEOCNWSELLOCY-UHFFFAOYSA-N	321.399	3.885	0	50	DHAA	
CN(C1CCCCC1)S(=O)(=O)c1cc(Cl)ccc1Cl	101844	OGKIQNBLJJQJBU-UHFFFAOYSA-N	322.257	3.947	0	50	DHAA	
O=C(NC(Cc1ccccc1)Cc1ccccc1)c1ccco1	217335	ZNXNQJYVABPDMY-UHFFFAOYSA-N	305.377	3.863	0	50	DHAA	
CCOC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1	278699	JZHWQDQAMGIMMR-UHFFFAOYSA-N	316.228	3.769	0	50	DHAA	
Cc1ccc(N2C[C@@H](C(=O)Nc3cc(C)ccc3C)CC2=O)cc1	284590	NQHDBMZENHLFTB-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
C[C@@H](CCc1ccccc1)N1CCC(N2CCCCC2)CC1	2498199	ALJKXKLPQKTGCY-SFHVURJKSA-N	300.490	3.958	0	50	DHAA	
CCOC(=O)CP(=O)(OCCC(C)C)OCCC(C)C	3105918	IBAJAIHAOFFIOW-UHFFFAOYSA-N	308.355	3.868	0	50	DHAA	
Cc1nc2ccccn2c1-c1csc(Nc2ccccn2)n1	4133860	UJFZALNCBNVRJJ-UHFFFAOYSA-N	307.382	3.905	0	50	DHAA	
CN(Cc1cccs1)C[C@@]1(c2ccc(F)cc2)CCOC1	20515712	LSBHSDZKPNDBSV-KRWDZBQOSA-N	305.418	3.677	0	50	DHAA	
COC(=O)c1ccc(-c2csc(-c3cccc(O)c3)n2)cc1	40450120	QXIFGFIWTDEAGS-UHFFFAOYSA-N	311.362	3.969	0	50	DHAA	
O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)c1cccs1	44901487	REOWQKZEJAPXQS-ZDUSSCGKSA-N	313.382	3.728	0	50	DHAA	
Fc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1	55543083	XCNNYFCGHTYRNS-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
COc1cccc([C@H]2CCCCN(Cc3ccccc3)C2=O)c1	71770927	QZRSVTPGZZWPED-LJQANCHMSA-N	309.409	3.992	0	50	DHAA	
Cc1ccc(CN2CCC3(CC2)c2ccccc2C[C@H]3O)s1	72125424	ZAOKGFGFDSCJEB-GOSISDBHSA-N	313.466	3.507	0	50	DHAA	
Cc1nc(CCn2ccnc2-c2nc3ccccc3[nH]2)sc1C	72167613	IRFHPMYEVOQTBA-UHFFFAOYSA-N	323.425	3.742	0	50	DHAA	
c1cc(-c2cc(NC3CCCC3)nc3[nH]ccc23)c2cn[nH]c2n1	72469842	HOCXEIHYAOSZBE-UHFFFAOYSA-N	318.384	3.856	0	50	DHAA	
CN(C)C(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1	91350744	CEXKLWXLRILFJZ-UHFFFAOYSA-N	300.305	3.531	0	50	DHAA	
Cc1cc(OCc2ccccc2)ccc1-c1nc2c([nH]1)CCNC2	97505727	ACHDJGHFKNIHKK-UHFFFAOYSA-N	319.408	3.610	0	50	DHAA	
CCCc1c(-c2ccccc2)[nH]c2nc3ccccc3n2c1=O	100134842	QDVWPXWQCAMQCZ-UHFFFAOYSA-N	303.365	3.795	0	50	DHAA	
Cc1ccc(-c2ncc(CNC3(C)CCOCC3)s2)cc1	131128748	UUYXXCJJRAESQA-UHFFFAOYSA-N	302.443	3.777	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1C[C@H](C)[C@@H]1c1ccccc1	156562038	FGDSEMCPTLCSKP-QHRIQVFBSA-N	311.429	3.740	0	50	DHAA	
Fc1ccc([C@@H]2CN(Cc3cscn3)CCO2)c(Cl)c1	187870596	QPXZUBAXNZYBAN-AWEZNQCLSA-N	312.797	3.509	0	50	DHAA	
CCN(C(=O)CSCCc1ccccc1)c1ncccc1C	225595830	FTIBIHXALWMTEU-UHFFFAOYSA-N	314.454	3.719	0	50	DHAA	
CN1C(=O)N[C@H]2C[C@@]1(C)Oc1c2cc(Cl)c2ccccc12	234313581	VJWOVVFDEFOAMZ-XJKSGUPXSA-N	302.761	3.688	0	50	DHAA	
C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	247993996	OEJOWZHPVHNTPQ-ZTFGCOKTSA-N	317.429	3.553	0	50	DHAA	
CC1(C)CC[C@H](c2nc(-c3ccc(Br)cn3)no2)O1	289945809	YULSXGURZDEPKS-SNVBAGLBSA-N	324.178	3.524	0	50	DHAA	
COc1ccc(F)c(CNC2(c3nccs3)CCCC2)c1	293726402	YVNBTPKOPCXHDB-UHFFFAOYSA-N	306.406	3.850	0	50	DHAA	
O=C(Nc1cnns1)N1CC=C(c2cccc(Cl)c2)CC1	432565614	KCFDZQRTUDNDAH-UHFFFAOYSA-N	320.805	3.513	0	50	DHAA	
CC[C@H](C)n1ncc(NC(=S)Nc2cccc(OC)c2)c1C	790353854	ZKWFKFWSQHCUGM-NSHDSACASA-N	318.446	3.980	0	50	DHAA	
Cc1cc2cc(NC(=O)[C@@H](C)CN3CCCCC3)ccc2o1	952868789	TVDSRMNMEBIFRQ-ZDUSSCGKSA-N	300.402	3.802	0	50	DHAA	
O=C(NCc1ccc(C2CCCCC2)cc1)NCc1cnccn1	1348675923	KIKPMPBGGCAAPM-UHFFFAOYSA-N	324.428	3.524	0	50	DHAA	
Nc1ccnc(-c2cccc(C(=O)N3C[C@H]4CCC[C@@H](C4)C3)c2)c1	1565528615	ZFTKJRLVGQGOAF-GJZGRUSLSA-N	321.424	3.593	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(CCCOc1ccccc1)C2	1704301232	QDWBWFPMVCEZKQ-RTBURBONSA-N	303.446	3.737	0	50	DHAA	
CC(C)Oc1ccc(-c2nnc([C@@H]3CCCC[C@H]3N)o2)cc1	1908500624	YMAGPUKCNHRTKZ-HUUCEWRRSA-N	301.390	3.509	0	50	DHAA	
C[C@@H](NCc1c(F)ccc2[nH]ccc12)c1cnc2n1CCCC2	2325788612	SCTVUVYRZXKARZ-GFCCVEGCSA-N	312.392	3.691	0	50	DHAA	
COC(=O)c1cccc2c(CN[C@@H](C)c3ccnc(C)c3)c[nH]c12	2325808424	YXVAGNVSGWJQHR-ZDUSSCGKSA-N	323.396	3.509	0	50	DHAA	
Cc1cc(N2CCN(c3ccccc3)CC2)nc2ccccc12	256765	AFQIQSADFDGFML-UHFFFAOYSA-N	303.409	3.870	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)OCO2	621501	NLGPDAWGSUKHCH-SECBINFHSA-N	320.295	3.576	0	50	DHAA	
CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)CC1	991018	NPMVZNWTVMWPDO-UHFFFAOYSA-N	322.408	3.811	0	50	DHAA	
CCSc1ncc(Cl)c(C(=O)Nc2ccccc2F)n1	2887513	OYRDWQPZVMSQJZ-UHFFFAOYSA-N	311.769	3.633	0	50	DHAA	
O=Cc1c(-c2ccccc2)nc2ccc(Br)cn12	4242048	PNBBYIOMDIULGP-UHFFFAOYSA-N	301.143	3.576	0	50	DHAA	
Cc1ccc2cccc(OCCOc3ccccc3C=O)c2n1	4865990	FZFCMQPVMRHEER-UHFFFAOYSA-N	307.349	3.814	0	50	DHAA	
Cc1ccc(-c2n[nH]cc2CN(C)Cc2c(C)n[nH]c2C)cc1C	12306033	UAZIBIMFPFJZKP-UHFFFAOYSA-N	323.444	3.665	0	50	DHAA	
COC(=O)c1ccc(NC(=S)NCCC2=CCCCC2)cc1	13477624	SEOZFCANPOPHDT-UHFFFAOYSA-N	318.442	3.650	0	50	DHAA	
CCOc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1	13645986	DTYVPLDAGUWHOD-UHFFFAOYSA-N	303.789	3.598	0	50	DHAA	
C[C@@H](Cn1ccnc1)NCc1nc2cc(C(C)(C)C)ccc2o1	67770156	QKLHGNATLARTMO-ZDUSSCGKSA-N	312.417	3.500	0	50	DHAA	
COc1ccc(OC)c(-c2nc(CN3CCCCC3)c(C)o2)c1	71776243	QGKICCHQMZGYSI-UHFFFAOYSA-N	316.401	3.653	0	50	DHAA	
CN(C)Cc1ccc([C@@H]2CCCCN2CCc2ccccn2)cc1	72169163	PQFIXXFZSGOYCZ-NRFANRHFSA-N	323.484	3.913	0	50	DHAA	
Fc1ccccc1-c1nccn1Cc1ccccc1-n1ccnc1	72172831	FCKMYHIXHVCGBN-UHFFFAOYSA-N	318.355	3.923	0	50	DHAA	
CC1(C)C[C@@]1(C(=O)N1CCC(F)(F)CC1)c1ccc(F)cc1	91563434	WMRCHWCFEVBZTE-KRWDZBQOSA-N	311.347	3.751	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(Cc2ccc3cc(O)ccc3c2)C1	97213184	UQTHHFMVXQLYNU-CQSZACIVSA-N	313.397	3.622	0	50	DHAA	
CN(CCCNC(=O)Nc1ccc2cc[nH]c2c1)c1ccccc1	194245903	KKRBIBXFJGCLEC-UHFFFAOYSA-N	322.412	3.816	0	50	DHAA	
CCc1nc(C)sc1CNC(=O)C[C@H](C)c1ccccc1	222332661	JZUFIBOVMBURQB-LBPRGKRZSA-N	302.443	3.824	0	50	DHAA	
CC[C@H](C)c1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239125127	JYMVMKPGYLWTLT-UCQBOQSVSA-N	313.397	3.662	0	50	DHAA	
CCc1cccc(CN[C@H](C)c2ccc3c(c2)CCC(=O)N3)c1	241383568	MWFZTPAVPAYYIA-CQSZACIVSA-N	308.425	3.985	0	50	DHAA	
CSc1ccccc1[C@@H](C)NC(=O)Cc1ccc(O)cc1	241644299	PPTNTAHVDUOHBT-GFCCVEGCSA-N	301.411	3.534	0	50	DHAA	
Cc1ncc(C(C)C)c(C[C@H]2CC(=O)N(c3ccccc3)C2)n1	244575021	CVJVXZZARZZDQL-HNNXBMFYSA-N	309.413	3.504	0	50	DHAA	
CC[C@H](NC(=O)Cc1nc(C)sc1C)c1nc(C)c(C)s1	244882910	YBJTVJVVFPJXFT-LBPRGKRZSA-N	323.487	3.643	0	50	DHAA	
CN(Cc1ccccc1C(F)(F)F)Cc1cncn1C1CC1	252502412	UQASCQQLNSHCMJ-UHFFFAOYSA-N	309.335	3.869	0	50	DHAA	
Cc1cc(C(=O)O)cc(C(=O)Nc2ccccc2N2CCCC2)c1	263352725	WBAAFJPJEOFPFE-UHFFFAOYSA-N	324.380	3.546	0	50	DHAA	
C[C@@H](Nc1ccccc1NS(=O)(=O)C1CC1)c1ccccc1	282137251	LQMJBGGNULQVIO-CYBMUJFWSA-N	316.426	3.764	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)Cn1c(C2CC2)nc2ccccc21	299800639	XDXBPSUTIIDDDB-INIZCTEOSA-N	323.440	3.871	0	50	DHAA	
CC[C@@H](NCc1cc(-c2ccccc2)on1)C1CCOCC1	408513193	PSMOGYQKEINAEQ-QGZVFWFLSA-N	300.402	3.636	0	50	DHAA	
O=C(N[C@@H]1CC12CCCC2)c1c[nH]nc1-c1cccc(Cl)c1	430231750	ZILWGAVTQMKFAY-CQSZACIVSA-N	315.804	3.793	0	50	DHAA	
O=C(c1ccc2c(c1)OCCCO2)c1coc2ccc(O)cc12	888088217	HDXQCNNSFUFHIJ-UHFFFAOYSA-N	310.305	3.531	0	50	DHAA	
CCCOc1ccc(NC(=O)[C@@H](C)n2cc(C)cn2)cc1Cl	952972853	AIGHZQPUYWSUPG-GFCCVEGCSA-N	321.808	3.833	0	50	DHAA	
O=C(Nc1ccccc1-c1nccs1)[C@H]1CCCc2n[nH]cc21	1181504594	BSEKZAALWWRDBQ-NSHDSACASA-N	324.409	3.592	0	50	DHAA	
c1cn(-c2ccc(-c3nccn3CC[C@@H]3CCCOC3)cc2)cn1	1857673293	NEMUFGMJFWDBKP-INIZCTEOSA-N	322.412	3.553	0	50	DHAA	
CCN(C(=O)CCOc1ccccc1)[C@H]1CCc2ccccc21	1875257355	XRJOREGVEAXWSJ-IBGZPJMESA-N	309.409	3.992	0	50	DHAA	
Cc1ccc([C@@H]2[C@H](C)CN2C(=O)[C@@H]2CCOC3(CCC3)C2)cc1	1875278634	QMELTBOACAGQJP-NXHRZFHOSA-N	313.441	3.864	0	50	DHAA	
COc1cc(C)nc(CN(C)Cc2cccc3cccnc23)c1	2325826625	HJNBSQSFPTYBPC-UHFFFAOYSA-N	307.397	3.579	0	50	DHAA	
CO[C@H](C)c1ccc(-c2cnc3c(OC(C)C)nccn23)cc1	2356155813	NTNGLRMPXBPKPT-CYBMUJFWSA-N	311.385	3.891	0	50	DHAA	
O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccccc1	238104	BMXVRLGVIWBKCC-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
O=C(C1CCCCC1)N1CCN(c2cccc(Cl)c2)CC1	303209	IHNWKHJTBPDQCQ-UHFFFAOYSA-N	306.837	3.569	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	621520	SJNFWONSYYVACZ-QPUJVOFHSA-N	303.189	3.682	0	50	DHAA	
CN(C)c1ccc(NC(=O)COc2ccc3ccccc3c2)cc1	1190660	VTYZLSNEOCHDNK-UHFFFAOYSA-N	320.392	3.923	0	50	DHAA	
CC[C@@H](C)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C	3216248	SURQZAZZOZTTBY-MRVPVSSYSA-N	310.756	3.971	0	50	DHAA	
CCc1cc(=O)oc2cc(OC(=O)c3ccc(C)cc3)ccc12	4867297	OXCDIWVRRWRXAW-UHFFFAOYSA-N	308.333	3.883	0	50	DHAA	
Cc1cccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c1	9062767	IRSANPNATWIUEU-UHFFFAOYSA-N	308.425	3.846	0	50	DHAA	
CCC[C@@H](C)NC(=O)C1CCN(Cc2ccccc2C)CC1	16606806	YJLAFHUKUSMRLZ-MRXNPFEDSA-N	302.462	3.512	0	50	DHAA	
c1[nH]nc(C2CCCCC2)c1CN1CCC[C@H](N2CCCC2)C1	19837425	NEUFJDXUWYSBKY-SFHVURJKSA-N	316.493	3.518	0	50	DHAA	
CCOc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1	44911312	AFTAQIPACXHRDA-UHFFFAOYSA-N	321.380	3.582	0	50	DHAA	
Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1F	55544005	VFTHGLKKZPHROX-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CCCn1cc(C(=O)N(C)[C@H](C)c2cc3ccccc3[nH]2)c(C)n1	91665499	UYPSJZGQFVGKFT-CQSZACIVSA-N	324.428	3.916	0	50	DHAA	
Cc1cc(NC(=O)N2C[C@H]3CC=CC[C@H]3C2)n(-c2ccccc2)n1	97425416	XOVWMFWXMNTYSI-IYBDPMFKSA-N	322.412	3.611	0	50	DHAA	
Fc1cccc(NCc2c[nH]nc2-c2cc3ccccc3o2)n1	170598162	WFAVJHVQSCABJR-UHFFFAOYSA-N	308.316	3.969	0	50	DHAA	
CCCc1nc(C(=O)N[C@H](c2ncccc2C)C2CC2)cs1	214996588	CZOWXVPZQJUXJK-INIZCTEOSA-N	315.442	3.680	0	50	DHAA	
CCOc1ccc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC	250505462	DFDDBKRVFAGBIZ-HOSILWTGSA-N	317.429	3.648	0	50	DHAA	
Cc1ccccc1[C@H](C)N(CC(C)C)C(=O)Cc1ccon1	253421365	LOZRBYANJMBRRP-HNNXBMFYSA-N	300.402	3.771	0	50	DHAA	
Cc1cc(C(F)(F)F)ccc1CNc1ccnc2c1cnn2C	342964217	HVVFUXWTXNZQSU-UHFFFAOYSA-N	320.318	3.908	0	50	DHAA	
Cc1nocc1NC(=O)N(Cc1cccc(F)c1)C1CCC1	931812590	GEPCFDDTVJUFFF-UHFFFAOYSA-N	303.337	3.709	0	50	DHAA	
Cc1ccc(-c2ncccc2C(=O)N2C[C@@H]3CC[C@H]2C3)cc1C	1565506623	PMOSIVXZDPHIHR-WBVHZDCISA-N	306.409	3.990	0	50	DHAA	
CSc1ccc2c(C)cc(N[C@@H](C)Cn3cccn3)nc2c1	1704352800	YEOPEPOWQMTRJC-ZDUSSCGKSA-N	312.442	3.962	0	50	DHAA	
OCc1ccc(Cn2ccnc2-c2cccc3cnccc23)cc1	1857672292	PLSADACEWWXKKD-UHFFFAOYSA-N	315.376	3.639	0	50	DHAA	
Cc1ccc(-c2nccn2C[C@H]2CCCCO2)c2cccnc12	1857686212	LVORALZFRNKMCD-OAHLLOKOSA-N	307.397	3.976	0	50	DHAA	
C/C=C/C(=O)N(C)[C@H](c1ccc(Cl)cc1)c1cccnc1	1875257192	NIYPHNHHUTWDGY-NJELEJDNSA-N	300.789	3.859	0	50	DHAA	
COc1cccc(OC)c1C(=O)OCc1ccccc1Cl	149199	ZMDNERXYMLOIFC-UHFFFAOYSA-N	306.745	3.714	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1	170845	LLMGRGXUNSPPRP-UHFFFAOYSA-N	315.181	3.713	0	50	DHAA	
O=C(Nc1ccc(Br)c(Cl)c1)C(F)(F)F	306051	GKJHNWUXDCGTDX-UHFFFAOYSA-N	302.477	3.603	0	50	DHAA	
COc1ccc(C(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1	452729	HWKGWRGQIFFBEH-UHFFFAOYSA-N	317.772	3.950	0	50	DHAA	
Cc1ccc2oc(C(=O)NCc3ccc4c(c3)OCO4)c(C)c2c1	617410	BHQANQKXHBAXHP-UHFFFAOYSA-N	323.348	3.708	0	50	DHAA	
C[C@H]1C[C@H](C)CN(C2CCN(CCc3ccccc3)CC2)C1	1229436	ZYDIJYHBHFHSQJ-ROUUACIJSA-N	300.490	3.671	0	50	DHAA	
Cc1nccn1CCOCCOc1ccccc1C(C)(C)C	13285162	IWKIABLPJHKBEA-UHFFFAOYSA-N	302.418	3.585	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)OCCO3)c(C)c1	16605388	VMAWJWGARTWRLA-CQSZACIVSA-N	311.381	3.566	0	50	DHAA	
CCc1cc2c(=O)n(-c3ccc(F)cc3F)c(=S)[nH]c2s1	17066406	XHIZTZDOHPYDGO-UHFFFAOYSA-N	324.377	3.950	0	50	DHAA	
COC(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2F)c1	20220912	JUYOMYOTKFIMAY-UHFFFAOYSA-N	322.723	3.910	0	50	DHAA	
OC[C@H]1CCCCN1Cc1cccc(OCc2ccccc2)c1	23281785	YETALOLVHXGFBT-LJQANCHMSA-N	311.425	3.612	0	50	DHAA	
CCCN(CCC)Cc1ccccc1-c1nc(CC)cc(=O)[nH]1	48233949	AWSGFWWDWADDAV-UHFFFAOYSA-N	313.445	3.621	0	50	DHAA	
Cc1cccc(C(=O)N2CC[C@@H](c3ccccc3C(=O)O)C2)c1C	72148582	GUFHJUVFBIIORW-OAHLLOKOSA-N	323.392	3.631	0	50	DHAA	
c1ccc([C@H]2CCCN(CCNc3ccc4cc[nH]c4n3)C2)cc1	72168623	KYMFNMBYIXJZIT-SFHVURJKSA-N	320.440	3.854	0	50	DHAA	
CCCc1n[nH]cc1C(=O)N1CCCC[C@H]1c1cccc(F)c1	77469922	RYHSIMBUQDYPLE-KRWDZBQOSA-N	315.392	3.869	0	50	DHAA	
CC(C)(C)OC(=O)N1CCCc2nc(C(F)(F)F)ccc21	91353328	NLOUGBXTNNPIRV-UHFFFAOYSA-N	302.296	3.788	0	50	DHAA	
CC1(C)CN(Cc2cccc(OC(F)(F)F)c2)CC[C@]1(C)O	91594183	SPSCCJRCFSBNES-HNNXBMFYSA-N	317.351	3.568	0	50	DHAA	
COc1ccc(-c2ncccc2C(=O)N2CCCCC2)cc1C	97681874	XVLHYDUDUQPRAL-UHFFFAOYSA-N	310.397	3.692	0	50	DHAA	
Cc1cc(C)c(N(C=O)C(=O)[C@@H]2[C@@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1	101655221	JXZDEUZZIMNDFA-BSDSXHPESA-N	323.436	3.950	0	50	DHAA	
Cc1sc(-c2ccoc2)nc1-c1ccc2c(c1)CC(=O)N2C	162447356	ILKMZVLKWVNUCT-UHFFFAOYSA-N	310.378	3.897	0	50	DHAA	
Cc1c(C(=O)N2CCC3(CCOCC3)[C@H]2C)oc2ccccc12	170077466	ZDBWYAQOFFOVEL-CQSZACIVSA-N	313.397	3.772	0	50	DHAA	
CC(C)(C)c1ccc2c(c1)CCN2C(=O)CCc1ccccn1	194778896	UOQLWZZDAAZDTM-UHFFFAOYSA-N	308.425	3.901	0	50	DHAA	
CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C(=O)c1ccccc1	239235318	VTNNMVYLMVDTCG-SLFFLAALSA-N	323.436	3.846	0	50	DHAA	
Cc1ncsc1CN(C)C[C@H]1CCN(C[C@@H]2CC=CCC2)C1	251483666	DSEKTZPDFWCQFA-IAGOWNOFSA-N	319.518	3.562	0	50	DHAA	
CC(C)C[C@@H](NC(=O)[C@H]1CC[C@H](C(=O)O)CC1)c1ccccc1	262701695	IGYOEIGVSVGCGL-BRWVUGGUSA-N	317.429	3.781	0	50	DHAA	
C[C@H]1C[C@@H](C(=O)Nc2sccc2C(=O)C(C)(C)C)CCO1	271986481	PJRIVHDLPIGUCL-QWRGUYRKSA-N	309.431	3.731	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@H]2C[C@H]2c2cccnc2)o1	299744851	UXJXXNQTTUPJQO-AJNGGQMLSA-N	313.401	3.654	0	50	DHAA	
Cc1cccc(N2CCC(NC(=O)c3cccn3C3CC3)CC2)c1	299789651	ZEIOMBUIEXOFQA-UHFFFAOYSA-N	323.440	3.530	0	50	DHAA	
CN1CC[C@@H](CNCc2cc3ccccc3o2)[C@@H]1c1cccnc1	328652636	WNZYKAJNNPIPTN-PXNSSMCTSA-N	321.424	3.610	0	50	DHAA	
Cc1nn(C)c(C)c1[C@@H](C)c1nc(-c2ccccc2Cl)no1	332106543	HYOTVINFHNVKNO-SECBINFHSA-N	316.792	3.892	0	50	DHAA	
COCCC1(c2noc([C@H]3CCCC(F)(F)C3)n2)CCC1	351264158	ZDPZZTIZCNMRAZ-NSHDSACASA-N	300.349	3.821	0	50	DHAA	
Clc1ccc2c(c1)CN(Cc1cc(C3CC3)on1)CCO2	670434636	GBKDZSJPCVYQGR-UHFFFAOYSA-N	304.777	3.600	0	50	DHAA	
CCCOc1ccc(NC(=O)CN(C)C2CCCC2)cc1Cl	952985922	CNHXXBMXUHRYHX-UHFFFAOYSA-N	324.852	3.942	0	50	DHAA	
c1ccc2c(c1)CC[C@H]2CCc1nc([C@H]2CN3CCC2CC3)no1	1262114290	RVSYKCZCUIDEIG-YJBOKZPZSA-N	323.440	3.541	0	50	DHAA	
CN1CC[C@@H](n2ccnc2-c2ccc3cc(Cl)ccc3n2)C1	1875248300	JGMODHLZSAXJGZ-CQSZACIVSA-N	312.804	3.628	0	50	DHAA	
C[C@H](Oc1cccc2ccccc12)C(=O)N[C@H]1CCCC2(C1)N=N2	1875370065	AHMYZXFWGONMCS-ZFWWWQNUSA-N	323.396	3.828	0	50	DHAA	
Cc1cccc(N(C)CC(=O)N[C@@H]2CCCc3ccccc32)c1	2325706248	IVDBSGCXGVNTRD-LJQANCHMSA-N	308.425	3.625	0	50	DHAA	
COc1ccc(-c2nccn2C[C@H](C)OC)cc1-c1cccnc1	2356147130	JEFIRJZOALEQLN-AWEZNQCLSA-N	323.396	3.656	0	50	DHAA	
CCCC(=O)c1c(Nc2ccc(OC)cc2)cc(C)oc1=O	201735	DXRKYHMXLYUSSN-UHFFFAOYSA-N	301.342	3.683	0	50	DHAA	
CCSc1nnc(NC(=O)[C@H](CC)c2ccccc2)s1	368568	PNTZNZGIKWFGLZ-LLVKDONJSA-N	307.444	3.782	0	50	DHAA	
COC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCC2	433081	MUDIYOZZQZAACJ-UHFFFAOYSA-N	321.442	3.932	0	50	DHAA	
CCOc1ccccc1-c1nn2c(-c3ccccc3)nnc2s1	1016491	IWTSMEFHIPNUEN-UHFFFAOYSA-N	322.393	3.919	0	50	DHAA	
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1	1687057	RZXLPPRPEOUENN-UHFFFAOYSA-N	303.166	3.761	0	50	DHAA	investigational
Cc1sc(N)c(C(N)=O)c1-c1ccc(Cl)cc1Cl	2584876	KBGKOTUVUZBOFQ-UHFFFAOYSA-N	301.198	3.711	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cccc(C(F)(F)F)c1	2753270	BTFVDFKGKGEGRC-UHFFFAOYSA-N	323.270	3.729	0	50	DHAA	
CCCN(CCC(=O)Nc1ccc2c(c1)CCC2)CC1CC1	2765271	YPHQXBPXFYXBON-UHFFFAOYSA-N	300.446	3.626	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1ccc(C)cc1Cl	2985258	HEUPCXBUZIEDTC-UHFFFAOYSA-N	320.772	3.927	0	50	DHAA	
CCC(C(=O)Nc1cccnc1)(C(F)(F)F)C(F)(F)F	3189087	GWCLYQOVLCNJHN-UHFFFAOYSA-N	300.202	3.541	0	50	DHAA	biogenic
O=C1C[C@@H](c2ccccc2)CN1C(=O)C12CC3CC(CC(C3)C1)C2	3905402	SXFKKRXUZHLCHI-DIKOGFFKSA-N	323.436	3.746	0	50	DHAA	
Cc1c(C)c2ccc(O[C@@H]3CCCCC3=O)c(C)c2oc1=O	4028181	KCULEXZSDBOGID-MRXNPFEDSA-N	300.354	3.609	0	50	DHAA	biogenic
Cc1cc(C)c2c(CC(=O)Nc3ccc4c(c3)OCO4)coc2c1	4870077	BJESTVLHKLKXRY-UHFFFAOYSA-N	323.348	3.960	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@H](O)CN[C@H](C)c1ccccc1	5073470	FXAIWIDYRBAWFK-RHSMWYFYSA-N	319.832	3.739	0	50	DHAA	
CSc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	6362152	WHBTZQBHUBYXJE-UHFFFAOYSA-N	313.831	3.863	0	50	DHAA	
COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(C)c1C	19537177	NYBLKYCSHXNYCD-UHFFFAOYSA-N	324.468	3.630	0	50	DHAA	
O=C(c1cc2c(s1)CCCC2)N1CCC[C@H]1c1ccccn1	55519712	ICZZWVKYHWHEOV-HNNXBMFYSA-N	312.438	3.999	0	50	DHAA	
CCCOCCN1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1	71752172	PPGDVKCFGPXISE-OAHLLOKOSA-N	318.244	3.793	0	50	DHAA	
Cc1noc(Cl)c1CCC(=O)Nc1nccc2sccc12	184245707	LXETXALJMTVAAO-UHFFFAOYSA-N	321.789	3.817	0	50	DHAA	
Cc1nnc(C[S@](=O)[C@H](C)c2ccc(Cl)cc2)n1C1CC1	194543563	WMRBLESCFFTGJN-UZJPJQLHSA-N	323.849	3.585	0	50	DHAA	
O=C(NCC(F)(F)F)c1ccc(NCc2cccs2)cc1	195109515	VKZOHMZGKJKIDB-UHFFFAOYSA-N	314.332	3.652	0	50	DHAA	
C[C@H](CNC(=O)C1[C@@H]2CCC[C@@H]12)c1nc2ccccc2s1	230105826	AYCPUHXIVGSFEQ-IJLUTSLNSA-N	300.427	3.562	0	50	DHAA	
C[C@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO)C3	253595814	JEKMKNDURXDJAD-TUKSYLFRSA-N	314.425	3.720	0	50	DHAA	endogenous,in-man
CCc1sc(C(=O)Nc2ccc(C(=O)O)cc2OC)cc1C	263071851	YHOKHTYKADEHIY-UHFFFAOYSA-N	319.382	3.578	0	50	DHAA	
Cc1ncsc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1	360939095	XCFCBKZZPDYXDN-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
Cc1nc(C(=O)Nc2cccc(NCC(F)(F)F)c2)c(C)o1	408522327	HSBBEBYTDCPMKT-UHFFFAOYSA-N	313.279	3.518	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@@H](C(C)C)CC2)cc(O)n1	622374221	GYKASWZTXCWSEX-CQSZACIVSA-N	304.434	3.809	0	50	DHAA	
COc1cccc(C2(NC(=O)N[C@H]3CCC[C@@H]4C[C@H]34)CCC2)c1	665117035	BXCOKBXIKOLNNT-COXVUDFISA-N	314.429	3.562	0	50	DHAA	
O=C(Nc1cccc(-c2ccc(Cl)cc2)c1)[C@@H]1CCOC1	825550611	SPKYJEWVPYATHE-CQSZACIVSA-N	301.773	3.982	0	50	DHAA	
Cc1ccoc1C(=O)Nc1ccc(N2CCCC2)c2ncccc12	952978713	SEWVJIALKJHJNL-UHFFFAOYSA-N	321.380	3.989	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc2ccccc2c1	27927	ZSRGCRQVTSTQMR-UHFFFAOYSA-N	305.333	3.863	0	50	DHAA	
COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2	38874	XBBLOJXIFRIULG-UHFFFAOYSA-N	321.423	3.727	0	50	DHAA	
CC(C)(C)c1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1	253511	LYLHXWKRSNKAHH-INIZCTEOSA-N	324.424	3.774	0	50	DHAA	
O=C(c1cccc(Cl)c1)N1CCC(N2CCCCCC2)CC1	317516	YEOIHFMCVQJYRG-UHFFFAOYSA-N	320.864	3.821	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccccc2C)sc(C)c1C	373804	LECMJQRNLKZSLL-UHFFFAOYSA-N	303.383	3.712	0	50	DHAA	
COc1ccc(NC(=O)[C@H](CC=C(Cl)Cl)C(C)=O)cc1	432853	MJKZHJMBGRLQQO-GFCCVEGCSA-N	316.184	3.548	0	50	DHAA	
Brc1ccccc1OCCNCc1ccccc1	2822274	WVWRSQSFKCTBSW-UHFFFAOYSA-N	306.203	3.618	0	50	DHAA	
CCCSc1nnc(NC(=O)c2ccccc2Cl)s1	2846721	BTADQBLZHZGSLP-UHFFFAOYSA-N	313.835	3.946	0	50	DHAA	
O=C(NCCOc1ccccc1-c1ccccc1)c1ccco1	3004787	XOWNJUKMTCPTEG-UHFFFAOYSA-N	307.349	3.755	0	50	DHAA	
C[C@]12CCc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@](O)(CO)C3	3983997	DNJVYWXIDISQRD-TUKSYLFRSA-N	316.441	3.639	0	50	DHAA	endogenous,in-man
O=C1CCc2ccc(cc2)CCCc2ccc(cc2)CC[C@@H]1O	4530407	ZXMPHZXZCNJXNH-FQEVSTJZSA-N	308.421	3.671	0	50	DHAA	
CC1(C)[C@@H](C(=O)Nc2cccc(Cl)c2)CC[C@@]1(C)C(=O)O	5482330	LVYAYVHCJMDWCN-WBMJQRKESA-N	309.793	3.806	0	50	DHAA	
CC(C)Cc1cn[nH]c1[C@H]1CCCN(Cc2ccc(O)cc2)C1	12151073	FOOHPDASMCFZGG-INIZCTEOSA-N	313.445	3.693	0	50	DHAA	
O=C1/C(=C\c2ccccc2Cl)NC(=S)N1c1ccccc1	12376660	AJAIMVRIXHLBQV-GXDHUFHOSA-N	314.797	3.602	0	50	DHAA	
O[C@H](CNC1CCCC1)COc1ccccc1-c1ccccc1	12420066	XLTQBLVLAQSYTA-GOSISDBHSA-N	311.425	3.626	0	50	DHAA	
CN(Cc1ccsc1)C(=O)c1ccc2cccc(F)c2n1	19739782	NWKTYBJKVYFXAP-UHFFFAOYSA-N	300.358	3.708	0	50	DHAA	
Cc1ccn(C[C@@H](C)CNC(=O)Nc2cccc3ccccc23)n1	20606795	JWFXWBWFGZHBEF-AWEZNQCLSA-N	322.412	3.803	0	50	DHAA	
CCc1ccc(C(=O)Nc2ccccc2-c2nc(C)no2)cc1	22457971	KYZQXSOUWSSUSK-UHFFFAOYSA-N	307.353	3.860	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3ccccn3)n2)cc1OCC	65525498	OOWZMHTWLSULNC-UHFFFAOYSA-N	309.369	3.936	0	50	DHAA	
CC(C)c1noc(-c2ccc(N[C@H](C)Cc3ccncc3)nc2)n1	72476581	JOZNIBIYCMJKDR-CYBMUJFWSA-N	323.400	3.693	0	50	DHAA	
CC(C)C[C@@H](O)C1CCN(C(=O)c2ccn(C(C)(C)C)c2)CC1	82120839	KYVOSWUSEKELCI-QGZVFWFLSA-N	320.477	3.502	0	50	DHAA	
COC[C@H](NC(=O)c1oc2ccc(Cl)cc2c1C)C1CC1	151741775	GCTNYGQCOHRLIS-ZDUSSCGKSA-N	307.777	3.549	0	50	DHAA	
Cc1nsc(NC(=O)[C@H]2C[C@@H]2c2ccc3ccccc3c2)n1	170643513	ATGATGVZDHDUER-CABCVRRESA-N	309.394	3.742	0	50	DHAA	
OC1(c2c(F)cccc2F)CCN(Cc2ccsc2)CC1	190025571	ZKKQFMZHNWBHFI-UHFFFAOYSA-N	309.381	3.510	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1NCc1ccc(Cl)cc1	190426000	HYWVZZOTCAUTDK-HOTGVXAUSA-N	319.836	3.566	0	50	DHAA	
CC[C@H](O)[C@@H](O)C/C=C/C/C=C/CCCCCCCC(=O)O	196865227	LKLLJYJTYPVCID-FVBBDDNFSA-N	312.450	3.826	0	50	DHAA	biogenic
Cc1cc(CN2CCC(Oc3cccnc3)CC2)ccc1F	215888038	VSFWRKXEFMPJEB-UHFFFAOYSA-N	300.377	3.573	0	50	DHAA	
COc1cccc([C@@H](C)N[C@H]2CCOc3ccc(OC)cc32)c1	274405976	RBAYHEHJDLXLQD-ACJLOTCBSA-N	313.397	3.878	0	50	DHAA	
CN(Cc1ccoc1)C(=O)[C@@H]1CCCc2c1[nH]c1ccccc21	823625324	LHKCUPIPWXDCDX-MRXNPFEDSA-N	308.381	3.839	0	50	DHAA	
Cc1ccc2oc(C(=O)N3COCC[C@@H]3c3ccccc3)cc2n1	888188292	LTUXKQVUDLFNCL-MRXNPFEDSA-N	322.364	3.698	0	50	DHAA	
CC(C)CN1CCC(C(=O)N2CCC[C@H]2C2CCCC2)CC1	1616035191	OKBSNIOTZJIYLJ-SFHVURJKSA-N	306.494	3.536	0	50	DHAA	
O=C(O)c1c(N2C[C@H]3CC[C@H]2C3)noc1-c1ccc(Cl)cc1	1704311985	IOIDXLUNEJLCTM-CABZTGNLSA-N	318.760	3.682	0	50	DHAA	
Cc1cc(N2CCC[C@]3(CCC[C@H]3O)C2)nc2cc(F)ccc12	1704344416	NLGSBCRMABFSQW-IEBWSBKVSA-N	314.404	3.814	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)[C@@H](C)c1ccccc1	1775996477	HXFSSTPCRVHTOI-OLZOCXBDSA-N	308.385	3.877	0	50	DHAA	
CC(C)c1ccc(-c2noc(-c3cn4c(n3)SCC4)n2)cc1	1875265741	MAFJWZBCPBSOPE-UHFFFAOYSA-N	312.398	3.829	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1	168832	SXMZKOCBMVTJPW-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CCN(CC)CCC[C@H](C)Nc1nc(C)nc2ccccc12	2075185	UYSILKUEMQOYJF-AWEZNQCLSA-N	300.450	3.861	0	50	DHAA	biogenic
C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2o1	2325113	VHSCCUYHIAWNPT-LBPRGKRZSA-N	324.405	3.898	0	50	DHAA	
Cc1ccc(-c2nn(-c3ccc(F)cc3F)cc2CO)cc1	2541916	MFSCPOKXRWEUMR-UHFFFAOYSA-N	300.308	3.618	0	50	DHAA	
COc1cccc(C=O)c1OCc1ccc(Br)cc1	2558292	LOMRJQANQRYBTL-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)NC2CC2)C1	2558494	UBOLKCLLCGIVCA-JTQLQIEISA-N	306.475	3.764	0	50	DHAA	
Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2	5537758	OVJUYDSIRSTPMQ-UHFFFAOYSA-N	303.452	3.955	0	50	DHAA	
CC1(CCC(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)CC1	12386777	KPUMCVFSUPTDJG-INIZCTEOSA-N	304.409	3.809	0	50	DHAA	
Cc1nc(C)c(C(=O)N2CCO[C@H](CC3CCCCC3)C2)s1	19299776	KGMVZKWJTCJPOK-OAHLLOKOSA-N	322.474	3.571	0	50	DHAA	
COc1ccc2nc(C)cc(Nc3ccc(O)c(C(=O)O)c3)c2c1	19731889	OQFJEWOZFZOISN-UHFFFAOYSA-N	324.336	3.699	0	50	DHAA	
CCn1ncc(-c2cc(C(F)F)c3cnn(CC)c3n2)c1C	20603657	AOBKQMKECJVOPN-UHFFFAOYSA-N	305.332	3.581	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(NCc3cc(C(C)C)no3)n2n1	72426504	BNHUVZMQORDCDQ-UHFFFAOYSA-N	313.405	3.885	0	50	DHAA	
CCC[C@@H]1CN(C(=O)c2ccc(CC(C)C)cc2)C[C@H]1N(C)C	82147758	YTFDVLZCWUGXRN-RTBURBONSA-N	316.489	3.687	0	50	DHAA	
O=C(CSCc1ccc(Cl)cc1)N[C@H]1C[C@H]2CC[C@H]1C2	101372014	FVARRZHXSIQVPL-YDHLFZDLSA-N	309.862	3.878	0	50	DHAA	
Cn1c(CN[C@H]2CCC[C@H]2c2ccccc2)nnc1C1CCC1	133668732	WRYWXIHDQRCXCU-IRXDYDNUSA-N	310.445	3.509	0	50	DHAA	
C[C@@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1nccn1C1CC1	252485061	GNCSFYBHQOJVRW-AWEZNQCLSA-N	321.428	3.801	0	50	DHAA	
CCC(CC)n1nc(C)cc1C(=O)N1C[C@H]2CCCCC[C@@H]21	252527533	CUPFPULXTITWIA-ZBFHGGJFSA-N	303.450	3.957	0	50	DHAA	
CCn1ccnc1[C@H]1CCCCN1C(=O)c1ccoc1C1CC1	253395914	VFBIORWRANAWRC-OAHLLOKOSA-N	313.401	3.741	0	50	DHAA	
CC(C)CNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1	642377624	DEICNSYULAOANR-UHFFFAOYSA-N	319.408	3.925	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)C1(c3ccccc3)CC1)C2	1704335295	COJJHKCOZDIVTK-IEBWSBKVSA-N	313.441	3.526	0	50	DHAA	
C[C@H](C[C@@H]1CCOC1)Sc1nnc(-c2ccc(F)cc2)n1C	1775997605	JJIYUHJDOIVURJ-NEPJUHHUSA-N	321.421	3.528	0	50	DHAA	
CC(C)(C)c1ccc2oc(N3[C@H]4CC[C@@H]3C[C@H](O)C4)nc2c1	1857667572	BBTYQAGBMNVGNH-WDNDVIMCSA-N	300.402	3.617	0	50	DHAA	
CC[C@H](c1ccnn1C)n1ccnc1-c1cccc2cnccc12	1857686039	FPSSRGWDPDDWCE-QGZVFWFLSA-N	317.396	3.831	0	50	DHAA	
Cc1cc(NC(=O)N2CCC3(CC2)C[C@H]3CO)cc(C)c1Cl	2325749003	OPIUHFBFXRWARI-ZDUSSCGKSA-N	322.836	3.583	0	50	DHAA	
COc1cc2ccccc2cc1CNCc1ccn2ccnc2c1	2325858770	ZVHYCNIPSBLWON-UHFFFAOYSA-N	317.392	3.786	0	50	DHAA	
Cc1nc2ccccn2c1CNCc1c(F)ccc2[nH]ccc12	2325859726	IPCZMTHMAOQZND-UHFFFAOYSA-N	308.360	3.553	0	50	DHAA	
COC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc(C)c1C	434026	IFZOHQXAVCXVFG-MDZDMXLPSA-N	315.394	3.803	0	50	DHAA	
CCn1cc([C@H]2CC(=O)N(c3ccccc3)C2=O)c2ccccc21	491216	RJFUMUUJPFDMOX-MRXNPFEDSA-N	318.376	3.708	0	50	DHAA	biogenic
C[C@H]1CCCCN1C(=O)Cn1cc(C(=O)C2CC2)c2ccccc21	573737	HPAMUBGENFZWTL-AWEZNQCLSA-N	324.424	3.635	0	50	DHAA	
CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(OC)cc1	612684	RVFBQYBISBVBCS-OAHLLOKOSA-N	314.410	3.844	0	50	DHAA	
CCC[C@@H](C)c1nnc(NC(=O)[C@@H](C)Oc2ccccc2)s1	1049244	VMFGNASHFNBDGM-VXGBXAGGSA-N	319.430	3.848	0	50	DHAA	
Cn1nc(-c2ccccc2)c([C@H](O)c2cccs2)c1Cl	1392063	IXENXWCHAVNGCN-CQSZACIVSA-N	304.802	3.884	0	50	DHAA	
COC(=O)c1c(-c2cccc(Br)c2)csc1N	2576734	PGCPOLOOWSKCFM-UHFFFAOYSA-N	312.188	3.546	0	50	DHAA	
O=C(c1cn(CC(=O)N2CCCCCC2)c2ccccc12)C1CC1	2876405	QCLYXDOZKRRZJN-UHFFFAOYSA-N	324.424	3.637	0	50	DHAA	
CCc1ccc(NS(=O)(=O)Cc2ccccc2Cl)cc1	4742306	SYXXUUWHYCZGEY-UHFFFAOYSA-N	309.818	3.844	0	50	DHAA	
Cn1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)n1	10846894	AYGISECTFZJHKO-UHFFFAOYSA-N	301.202	3.536	0	50	DHAA	
CC(C)c1ccc(N[C@H]2CCCN(C(=O)c3ccncc3)C2)cc1	12308159	MLJPQSKWAHZMHO-IBGZPJMESA-N	323.440	3.922	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)N[C@@H](C)c1cccnc1	13331947	VNTOHBGSVCDMTK-JTQLQIEISA-N	305.765	3.626	0	50	DHAA	
COc1ccc(C(=O)N2CCC[C@H]2c2cccs2)cc1OC	15835780	IHCSMZGDAVAKJD-ZDUSSCGKSA-N	317.410	3.743	0	50	DHAA	
Cc1nc(CN(C)C(=O)c2ccc3sc(C)nc3c2)cs1	19839422	YFCYOYZQDHAQOR-UHFFFAOYSA-N	317.439	3.642	0	50	DHAA	
CS(=O)(=O)N1C=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12	23634518	YKDHVERNBOXPID-SFHVURJKSA-N	324.405	3.503	0	50	DHAA	
Cc1nccc(N2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)n1	71764842	OZUVREOZKLBDGL-AWEZNQCLSA-N	324.211	3.670	0	50	DHAA	
CCN1CCC[C@@H](c2nccn2-c2cccc3cccnc23)C1	72165786	UUZVCODMUUYFEL-MRXNPFEDSA-N	306.413	3.620	0	50	DHAA	
CCc1c(C(=O)N(C)Cc2cnn(C(C)C)c2)[nH]c2ccccc12	97766800	OGUARASARPKNHE-UHFFFAOYSA-N	324.428	3.780	0	50	DHAA	
Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CC=C[C@@H]1C(C)C	97772871	GEFWPUAMZBPDKL-QGZVFWFLSA-N	300.377	3.581	0	50	DHAA	
Oc1cccc2c1CCC[C@@H]2Nc1ccc(C(F)(F)F)nn1	189568638	NVRLKKPEUJGTPR-NSHDSACASA-N	309.291	3.691	0	50	DHAA	
CCCCc1noc(CNc2c(OC)ccc3c2CCC3)n1	190460265	LREBQVCNJPHPCH-UHFFFAOYSA-N	301.390	3.522	0	50	DHAA	
C[C@H](Nc1ccc(NC(=O)C2=COCCO2)cc1)c1ccccc1	195098364	XCLANAKUUUUMRM-AWEZNQCLSA-N	324.380	3.686	0	50	DHAA	
CC(=O)c1cc(CN2CCCC[C@H]2CCn2ccnc2)cs1	214973692	HFWPSHDPZQYLDY-INIZCTEOSA-N	317.458	3.592	0	50	DHAA	
Cn1nc(NC(=O)Cc2ccc3ccccc3c2)cc1C1CC1	290956421	PQSDWKGABRLXNN-UHFFFAOYSA-N	305.381	3.632	0	50	DHAA	
Cc1nc(C(C)C)sc1CNC(=O)c1cccn1C1CC1	299784234	HKUDXVRCIJPVKN-UHFFFAOYSA-N	303.431	3.641	0	50	DHAA	
O=C(CCSCc1cc2ccccc2[nH]1)Nc1cccnc1	334162601	CDGLFWRUGAMEEN-UHFFFAOYSA-N	311.410	3.825	0	50	DHAA	
Cc1nc(CCCC(=O)N2CC3(CCC3)[C@@H]2C(C)C)cs1	359183003	CNHXTZHTRJITRN-INIZCTEOSA-N	306.475	3.811	0	50	DHAA	
Cc1cc(C)c(-c2cccc(C(=O)N3CCC[C@H]3CO)c2)cc1C	426684600	ZQYAIOOYQJJYMB-IBGZPJMESA-N	323.436	3.876	0	50	DHAA	
Cc1cscc1C(=O)N[C@@H](CC(=O)O)c1cccc(Cl)c1	776673974	HHBKMTAUMDIEPS-ZDUSSCGKSA-N	323.801	3.656	0	50	DHAA	
C[C@H](N[C@H](CC1CCC1)c1ccccc1)c1cc(CO)on1	863984254	PIUZQZTXYPZNFG-SCLBCKFNSA-N	300.402	3.749	0	50	DHAA	
Cn1nc(NC(=O)N2CC[C@@H](c3ccccc3)C2)c2ccccc21	934456596	ZTKDJIPAEOPJOD-OAHLLOKOSA-N	320.396	3.595	0	50	DHAA	
Fc1ccc(C(F)(F)F)c(OC[C@@H]2CC3CCN2CC3)c1	1857685803	VDMAUYBBWGVKAF-LBPRGKRZSA-N	303.299	3.708	0	50	DHAA	
O=C(OC[C@H]1CCC2(CC2)C1)c1c[nH]nc1-c1ccsc1	1875349075	LROJODDPCYAVEY-NSHDSACASA-N	302.399	3.875	0	50	DHAA	
CN1CCc2ccc(NCc3cccc(-c4cn[nH]c4)c3)cc2C1	2325788637	UCANRESEYQMOLX-UHFFFAOYSA-N	318.424	3.677	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)CSCc2ccccc2)c1	464438	NSNQIDQQLKDXHG-UHFFFAOYSA-N	314.410	3.517	0	50	DHAA	
Cc1nc(N)sc1-c1csc(N(C)c2ccc(O)cc2)n1	613684	NKKLOKNOTRLEMO-UHFFFAOYSA-N	318.427	3.631	0	50	DHAA	aggregator
Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c(C)c1	1841195	FQLZTPSAVDHUKS-UHFFFAOYSA-N	316.360	3.839	0	50	DHAA	
COc1c(Cl)cc(C(=O)Nc2cc(C)ccn2)cc1Cl	9616482	YHJCZVWMIISZCY-UHFFFAOYSA-N	311.168	3.958	0	50	DHAA	
Cc1ccccc1CNC(=O)c1ccc(CN2CCCC2)cc1	10328308	ADPRZJNMPUJJTA-UHFFFAOYSA-N	308.425	3.521	0	50	DHAA	
Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(F)cc2F)c1	13710561	XVUGIYLXQCUWEO-LBPRGKRZSA-N	305.324	3.988	0	50	DHAA	
Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)c1C	16602972	PDAJSYMZBQMLQR-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
CNCCCOc1ccccc1-c1cccc(-c2cc[nH]n2)c1	19595296	BKHYQJRHGDZDGE-UHFFFAOYSA-N	307.397	3.732	0	50	DHAA	
Nc1c(-c2nnc(S)n2C2CCCC2)sc2ncccc12	19894312	SEJQOBXSQPDXHJ-UHFFFAOYSA-N	317.443	3.541	0	50	DHAA	
COc1ccc(/C=C2/CCCN=C2c2cccnc2)c(OC)c1	33953843	RPYWXZCFYPVCNQ-PTNGSMBKSA-N	308.381	3.765	0	50	DHAA	investigational
CCn1ccnc1-c1nccn1Cc1ccccc1C(F)(F)F	67641395	RWOAGUXWHXKISY-UHFFFAOYSA-N	320.318	3.834	0	50	DHAA	
Cc1nnc(CN2CCCC[C@H]2CCc2ccc(O)cc2)s1	72152753	CYEOTCANPYUPGK-HNNXBMFYSA-N	317.458	3.539	0	50	DHAA	
c1ccc([C@H]2CCCN2Cc2ccc(-n3ccnc3)cc2)nc1	72154500	ZARGOOIBKLBSON-LJQANCHMSA-N	304.397	3.604	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccoc2)cc1	102506653	WKSGJOULNMFPAA-BJWYYQGGSA-N	311.381	3.839	0	50	DHAA	
O=C(C[C@@H]1C(=O)Nc2ccccc21)Nc1ccc(F)c(Cl)c1	124909759	TYLZDWOXWZHOFB-NSHDSACASA-N	318.735	3.544	0	50	DHAA	
Cc1ccc(CN[C@H](C[S@@](C)=O)c2ccccc2)c(C)c1	154709991	YNZWBHUBAITRLX-NQIIRXRSSA-N	301.455	3.513	0	50	DHAA	
Cc1cc(C)n(-c2ccccc2CNC(=O)CCC2CCC2)n1	155453750	DBQRAEOSZNKILQ-UHFFFAOYSA-N	311.429	3.686	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)c1cccc2cc[nH]c12	182626525	RALOVAHCWBWIFF-UHFFFAOYSA-N	316.364	3.914	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2noc(C3CCCC3)n2)cs1	216035416	OXLMGHALVJIRKE-UHFFFAOYSA-N	319.430	3.623	0	50	DHAA	
CCOC(=O)c1cc2cc(Br)c(Cl)cc2[nH]1	218901195	OVKPFPBSIRMAST-UHFFFAOYSA-N	302.555	3.761	0	50	DHAA	
Cc1cc(C)nc(N[C@@H](c2ccc(Cl)cc2)[C@@H]2CCOC2)n1	225559927	XDEMINKXCKTOIO-ZBFHGGJFSA-N	317.820	3.937	0	50	DHAA	
COc1ccc([C@@H]2C[C@H]2C(=O)N[C@@H](C)CCc2ccco2)cc1	229342075	DHMJNNWDQOBUAB-DOPJRALCSA-N	313.397	3.529	0	50	DHAA	
COc1ccc2[nH]cc(C(=O)C(=O)Nc3cc(C)cc(C)c3)c2c1	244163425	UZHHWGJBXGAIKH-UHFFFAOYSA-N	322.364	3.615	0	50	DHAA	
Cc1ccc(F)c(C(=O)NCc2cc(CC(C)C)no2)c1Cl	244873225	WMDWWECBHOACPY-UHFFFAOYSA-N	324.783	3.904	0	50	DHAA	
O=C(Nc1ccc(-c2ncccn2)cc1)c1ccoc1C1CC1	253426707	OBGZRKXFSLIGJJ-UHFFFAOYSA-N	305.337	3.866	0	50	DHAA	
CC(C)c1occc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@H]1O	281990020	JSQADKLNSALOLA-FVQBIDKESA-N	305.418	3.559	0	50	DHAA	
C[C@H](Nc1ncc(Cl)cn1)c1ncc(-c2ccccc2)o1	301502737	YCIJCSKTGGOQCS-JTQLQIEISA-N	300.749	3.958	0	50	DHAA	
Cc1sc(Br)nc1C(=O)OC[C@@H]1CC=CCC1	328596149	VCPMYGIMUBFIEA-SECBINFHSA-N	316.220	3.727	0	50	DHAA	
Cc1ccc(C(=O)N[C@H](c2cccnc2)C(C)C)n1C(F)F	534643450	QTGOWUJIUHVNIV-AWEZNQCLSA-N	307.344	3.714	0	50	DHAA	
CCC(CC)N(C(=O)c1ccc(Br)o1)C1CC1	642516732	XURFXDSSLDLPQV-UHFFFAOYSA-N	300.196	3.835	0	50	DHAA	
O=C(O)c1c(-c2sccc2Br)noc1C(F)F	675057707	KTHUKJXJOLONJJ-UHFFFAOYSA-N	324.102	3.801	0	50	DHAA	
Cc1occc1C(=O)Nc1ccc(OC[C@H]2CCCCO2)cc1	828196094	IYCIININNQZGJW-MRXNPFEDSA-N	315.369	3.788	0	50	DHAA	
CO[C@H](C(=O)Nc1c(C)cnn1C1CCCC1)c1ccccc1	1529105504	DNYDGJJYGPZFQN-INIZCTEOSA-N	313.401	3.633	0	50	DHAA	
C[C@@H](O)CSCc1coc(-c2cccc(C(F)(F)F)c2)n1	1875270107	ITVZGLJDVNGJFT-SECBINFHSA-N	317.332	3.974	0	50	DHAA	
CC(C)(CCS(=O)(=O)Nc1ccc2cc[nH]c2c1)C1CC1	1875327094	QQHNVPJUWWSMBH-UHFFFAOYSA-N	306.431	3.736	0	50	DHAA	
FC(F)(F)c1nc(-c2ccc3ccccc3c2)c2n1CCNC2	2325856352	MENOYYYJRJFDLB-UHFFFAOYSA-N	317.314	3.825	0	50	DHAA	
Nc1cc(Cl)ncc1CNCc1ccc2sccc2c1	2325858582	SNOFGOVNQQKXAU-UHFFFAOYSA-N	303.818	3.822	0	50	DHAA	
CN1CCN(Cc2cccc3[nH]ccc23)C[C@H]1Cc1ccccc1	2325859264	SUZKYFHDNCLVJJ-LJQANCHMSA-N	319.452	3.527	0	50	DHAA	
CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(F)cc1)C2	110858	PPOYPNYEZKRGHA-GFCCVEGCSA-N	315.344	3.552	0	50	DHAA	aggregator
COc1cccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)c1	523274	ZUATUFKLGFZBPT-DLBZAZTESA-N	324.359	3.572	0	50	DHAA	
CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@H]1C(=O)c1ccccc1	1461352	VTNNMVYLMVDTCG-UFYCRDLUSA-N	323.436	3.846	0	50	DHAA	
CCCCOC(=O)c1ccc(NC(=O)c2ccoc2C)cc1	2739229	KCPZCWVTJBSBGN-UHFFFAOYSA-N	301.342	3.797	0	50	DHAA	
CC[C@H](NC(=O)Cc1ccc(OC)c(OC)c1)c1ccccc1	2761448	HLFMMEPBDIVEFO-INIZCTEOSA-N	313.397	3.514	0	50	DHAA	
O=[S@@](N1CCc2ccccc2C1)C12CC3CC(CC(C3)C1)C2	4820695	USGKYSYZMCJYHV-DNYAJPDNSA-N	315.482	3.677	0	50	DHAA	
CCCCCC[C@@H](O)CCc1nnc(S)n1-c1ccccc1	5694827	IXNCBIPRKHKNAH-OAHLLOKOSA-N	319.474	3.820	0	50	DHAA	
CC[C@]1(c2ccccc2)NC(=S)N(c2ccc(Cl)cc2)N1	18137067	HXLWGGIFSXVEPQ-INIZCTEOSA-N	317.845	3.802	0	50	DHAA	
Fc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1	19781877	KDKRAZHDTQXSSW-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
Brc1csc(CNc2ccc3c(c2)OCO3)c1	20475123	QBAHXSKCGMTSAF-UHFFFAOYSA-N	312.188	3.851	0	50	DHAA	
CC(C)(C)c1ccc(OCCOCCN2CCCCC2)cc1	23549849	VCVQRBIALVWPLU-UHFFFAOYSA-N	305.462	3.865	0	50	DHAA	
CCc1ccc([C@@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3C)o1	65403287	LWMAFXHKJBHBGO-AWEZNQCLSA-N	321.380	3.717	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1nc2ccccc2c(=O)s1	96905821	QMBOZLGNPMVERZ-UHFFFAOYSA-N	324.405	3.618	0	50	DHAA	in-vitro
CC(C)=C1[C@H]2CC[C@H]1[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]21	100520011	XVMUWRSZIXHJSM-LMSBXDPUSA-N	309.409	3.785	0	50	DHAA	
Cc1ccc(Br)cc1CNC(=O)OC(C)(C)C	144250139	GUXCZFWXGCVURT-UHFFFAOYSA-N	300.196	3.782	0	50	DHAA	in-vitro
C[C@@H](C(=O)Nc1ncn(C2CCCCC2)n1)c1ccccc1F	182681151	IJALGBCNKFPJOF-GFCCVEGCSA-N	316.380	3.665	0	50	DHAA	
CC[C@@H](C)Sc1ncc(CN2CCOC3(CCCC3)C2)cn1	215478876	QZVTZWNPCGJNFD-CQSZACIVSA-N	321.490	3.512	0	50	DHAA	
Cc1[nH]c2c(CN3CCC(Cn4cccn4)CC3)cccc2c1C	215678362	CVVWFRQBXVNERR-UHFFFAOYSA-N	322.456	3.893	0	50	DHAA	
CCCCc1ccc(CN2CCC[C@H](N3CCCC3=O)C2)s1	216227933	UHOBFPKCYRLLPX-HNNXBMFYSA-N	320.502	3.678	0	50	DHAA	
Cc1nc(CN2CCC[C@@H]2C[C@@H](O)c2ccccc2)cs1	229837099	DOXMMUZVJAHWGG-IAGOWNOFSA-N	302.443	3.540	0	50	DHAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](C)C[C@@H]1c1ccccc1	286513756	ZCPCZCMEKRCHTL-SCLBCKFNSA-N	311.429	3.569	0	50	DHAA	
CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc2ccccc2n1	328599293	RJMUYSITERDFRZ-QGZVFWFLSA-N	321.405	3.994	0	50	DHAA	
CCn1cc([C@@H]2N=C(O)CC[C@H]2N[C@@H](C)CCC=C(C)C)cn1	328624537	CMDDDZCNWLZUGG-LESCRADOSA-N	318.465	3.788	0	50	DHAA	
Cn1cncc1[C@@H]1C[C@H](N[C@@H]2CCCCC23CCCC3)CCO1	340378357	SAIRNAOXYVMUPF-BPQIPLTHSA-N	317.477	3.733	0	50	DHAA	
C[C@H](c1ccc(-c2ccnc(C(=O)O)c2)cc1)N1CCCCC1	534667864	LWABNPHUEVYBES-CQSZACIVSA-N	310.397	3.994	0	50	DHAA	
Cc1ccc([C@@H](C)CN2CCC[C@H](c3nnc4n3CCC4)C2)cc1	628164267	KBGBCUCNMKJULT-WMZOPIPTSA-N	324.472	3.516	0	50	DHAA	
Cc1cc(C(F)(F)F)nc(N[C@@H](C)c2ncc(C)s2)n1	680375284	OLKJQEIRUQUTDN-QMMMGPOBSA-N	302.325	3.742	0	50	DHAA	
Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1ccncc1	828005736	NKQWSAPPKIPWMK-KRWDZBQOSA-N	324.424	3.741	0	50	DHAA	
Cc1cccc2c(C(=O)N[C@H](c3cnn(C)c3)C(C)C)coc12	885417432	QBHSSHSCINWTMN-INIZCTEOSA-N	311.385	3.602	0	50	DHAA	
CN(Cc1ccc(CCN)cc1)Cc1cccc(C(F)(F)F)c1	1506413017	QISIUEJDNFGXHR-UHFFFAOYSA-N	322.374	3.839	0	50	DHAA	
CCCC[C@H](Nc1cc(N)nc(SC)n1)c1cccnc1	1529153649	SWXRQIDAMXXBMK-LBPRGKRZSA-N	303.435	3.519	0	50	DHAA	
CCCn1nccc1NC(=O)[C@@H]1CCCc2c1[nH]c1ccccc21	1529177676	CQOAJLRTCNSAMF-OAHLLOKOSA-N	322.412	3.833	0	50	DHAA	
CCCN(C(=O)Nc1c(C)cccc1OC)[C@H]1CCCC[C@@H]1O	1565511180	NIYKJTWFEPATJP-GJZGRUSLSA-N	320.433	3.551	0	50	DHAA	
c1ccc2c(CCc3noc([C@@H]4[C@H]5[C@@H]6CC[C@@H](C6)[C@H]54)n3)noc2c1	1776007138	WISUESHEUNSKBI-ASGBYOPQSA-N	321.380	3.756	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCC(N2CCCCC2)CC1	213918	KONFBOWXYMSZII-UHFFFAOYSA-N	310.844	3.929	0	50	DHAA	
Cc1cccc(C)c1NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C	302592	AKQGMGRLHJGDPJ-AWEZNQCLSA-N	318.417	3.641	0	50	DHAA	
COc1cc(NC(=O)c2ccc(C)c(Cl)c2)cc(OC)c1	859012	GPXFRKMUZORDHB-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
O=C(O)c1cccc(COc2ccccc2Br)c1	2578452	OGTOSXWRKAZOKL-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
C[C@@H]1CCc2c(sc3ncn4nc(-c5ccccn5)nc4c23)C1	5349198	PAMGLIWMPIDRAN-SNVBAGLBSA-N	321.409	3.526	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCCC[C@@H]3C)ccc12	6399649	STBKRLOSSQXLPG-LBPRGKRZSA-N	316.426	3.673	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Br)o1	6702302	UZLOMUSYLWEHSP-SECBINFHSA-N	306.159	3.634	0	50	DHAA	
CCc1ccc(-n2nnc(C(=O)Nc3cccc(C)c3)c2C)cc1	8021648	GGIGPZONDAVSJL-UHFFFAOYSA-N	320.396	3.699	0	50	DHAA	
Cc1c(-c2ccccc2)nc2c(c(C)c(C)n2CCN(C)C)c1N	12407587	JCJAOYXXPSHUFN-UHFFFAOYSA-N	322.456	3.772	0	50	DHAA	
Nc1c(F)cc(Br)c(Cl)c1Br	15444543	SBMUPMZTUMIDOP-UHFFFAOYSA-N	303.356	3.586	0	50	DHAA	
CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	19362735	WFNAKBGANONZEQ-GOSISDBHSA-N	300.833	3.677	0	50	DHAA	biogenic,fda
CCOc1ccc(CNC[C@H](O)c2ccccc2)cc1Cl	20177134	NPDWDTUSCZVFMZ-INIZCTEOSA-N	305.805	3.562	0	50	DHAA	
Oc1cccc([C@H](O)CNCc2cccc(Cl)c2Cl)c1	57354889	LUZUNIZJTHTBOW-CQSZACIVSA-N	312.196	3.522	0	50	DHAA	
CCN(Cc1ccc(C)o1)Cc1cc2ccc(C)cc2[nH]c1=O	67655115	RNXXQOPKYUOQIU-UHFFFAOYSA-N	310.397	3.760	0	50	DHAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CCC[C@@H]1c1cccnc1	92096628	GDFGMDWHMDMJJP-QGZVFWFLSA-N	324.428	3.830	0	50	DHAA	
c1ccc(COC2CCN(CCc3cccs3)CC2)cc1	120944055	MFPHXJBLGFKHEJ-UHFFFAOYSA-N	301.455	3.972	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC([C@@H](C(=O)O)c2ccccc2)CC1	147104589	VEUIVJGFCHKBLM-HNNXBMFYSA-N	319.401	3.502	0	50	DHAA	
FC(F)(F)C(Oc1cccnc1Br)C(F)(F)F	169725562	JXLWLOIRMLOOBK-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
C[C@@H](Cc1nc(-c2ccccn2)cs1)n1cc(Cl)cn1	170088836	XQRBWDVBMAAPDN-JTQLQIEISA-N	304.806	3.859	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)c1ccc2c(c1)CCCC2	223446539	JFMWNNPZJRRZMD-GOSISDBHSA-N	301.430	3.597	0	50	DHAA	
CCn1nc(C)c([C@@H](C)N[C@@H]2CCOc3ccc(F)cc32)c1C	225475219	WWZPNJBXEYRSQV-BDJLRTHQSA-N	317.408	3.833	0	50	DHAA	
CC[C@H](C)O[P@@](=O)(CC(=O)N(CC)CC)O[C@H](C)CC	254399696	XBEYPEFIJYPKLA-NXCRSVRDSA-N	307.371	3.678	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2C(=O)O	257346546	PMVFYJLNDAMKPJ-IHDLXORSSA-N	316.441	3.931	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc([C@@H](C)C(=O)O)c2)sc1C	263365950	ZWSYGKXTPHLIGR-SNVBAGLBSA-N	303.383	3.805	0	50	DHAA	
O=C(O)[C@H]1CCCCN1Cc1ccccc1Oc1ccccc1	263580898	WLIMUDLWLHVPMK-QGZVFWFLSA-N	311.381	3.918	0	50	DHAA	
NCCC[C@H](Nc1ccc(OC(F)F)cn1)c1ccccc1	328106940	WXTUPZWDIAPXBA-AWEZNQCLSA-N	307.344	3.575	0	50	DHAA	
C[C@@H]1CCC[C@@H](NC(=O)c2coc(Br)c2)[C@@H]1C	344220426	GWVUMAIRGAFNCH-FXPVBKGRSA-N	300.196	3.597	0	50	DHAA	
O=C(O)C[C@@H](NC(=O)c1cccc(C(F)F)c1)c1ccccc1	355547209	OWKBLRNXTSFURJ-CQSZACIVSA-N	319.307	3.570	0	50	DHAA	
COc1nc2ccccc2cc1-c1ccc(Cl)c(C(N)=O)c1	426632867	LAKOODPYPPDWIV-UHFFFAOYSA-N	312.756	3.663	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)c2ccc(C)n2C(F)F)C2CC2)c1	534577379	JNYCXPULWQAFEQ-OAHLLOKOSA-N	319.355	3.776	0	50	DHAA	
Cc1noc(C)c1CN1CCC(Cc2nc3ccccc3[nH]2)CC1	660852879	KBWDJJRFMCJOOP-UHFFFAOYSA-N	324.428	3.622	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N1CC[C@H]1c1cccs1	823599091	ROZVGTBEYUDMSD-AWEZNQCLSA-N	317.458	3.750	0	50	DHAA	
O=C(Nc1cccc(-c2cnc[nH]2)c1)c1ccc2ncsc2c1	952978754	SWIZVVXVCCEYKU-UHFFFAOYSA-N	320.377	3.939	0	50	DHAA	
CN(C)c1ccc(CN[C@@H](CC(C)(C)C)c2cccnc2)cn1	952987034	IQRLZYSJPNHPHZ-KRWDZBQOSA-N	312.461	3.810	0	50	DHAA	
CCSCc1nnc2sc(-c3ccc(C)cc3C)nn12	1772491371	HAQXWPRHEOPLRN-UHFFFAOYSA-N	304.444	3.723	0	50	DHAA	
Oc1cc(C2CCN([C@H]3CCc4ccccc4C3)CC2)ccn1	1772813409	ZXROVOMOXMKEBF-IBGZPJMESA-N	308.425	3.524	0	50	DHAA	
CCc1cnccc1C(=O)Nc1nc2ccccc2n1CC1CC1	1776000066	RMQHZMJGXAQLFA-UHFFFAOYSA-N	320.396	3.656	0	50	DHAA	
Cc1nc(CSCc2ccnc(Br)c2)c(C)o1	1875298887	QXQSZMFTVODALJ-UHFFFAOYSA-N	313.220	3.882	0	50	DHAA	
O=C1C[C@@H]2CC[C@H]1C[C@@H]2c1nc(-c2ccc3cnccc3c2)no1	2325809812	PYSDPFYRDZDSQO-XEZPLFJOSA-N	319.364	3.758	0	50	DHAA	
O=C(Nc1nnc(C2CC2)s1)c1csc2ccccc12	28444	XTNMKBAOIKEZQR-UHFFFAOYSA-N	301.396	3.883	0	50	DHAA	
CCOc1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1	207261	QOMPBGZWCOOVFK-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
O=c1c2ccccc2nc2n1C1(CCCC1)Cc1ccccc1-2	333901	HWLVWFLHJPJKQE-UHFFFAOYSA-N	302.377	3.889	0	50	DHAA	
COc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1	377362	BSTXWDGSESVOFG-UHFFFAOYSA-N	324.405	3.607	0	50	DHAA	
CCCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(OC)cc1	4755388	IKQAMHGGQURRNV-UHFFFAOYSA-N	309.369	3.773	0	50	DHAA	
Fc1cccc(F)c1-c1nnc(-c2ccccc2Cl)nn1	6095533	SWBHWUYHHJCADA-UHFFFAOYSA-N	304.687	3.532	0	50	DHAA	
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1	8099545	OYPPVKRFBIWMSX-SXGWCWSVSA-N	317.230	3.837	0	50	DHAA	world
O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)c1ccccc1F	10469495	RRCRJLANQYRRLE-HNNXBMFYSA-N	315.344	3.636	0	50	DHAA	
Cc1ccccc1NC(=O)c1nnn(-c2ccccc2)c1C1CC1	16649006	BFIRUNJYBSLTGP-UHFFFAOYSA-N	318.380	3.705	0	50	DHAA	
Cc1ncc(-c2nnc3cc(C)c4ccc(Cl)cc4n23)cn1	32558429	XEVZDZZMLQTCKO-UHFFFAOYSA-N	309.760	3.610	0	50	DHAA	
COc1cccc(CN2CCN(c3ccccc3Cl)CC2)c1	53059164	WLNZURIVIXXICT-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
C[C@H](NCc1ccc(Cl)c(Cl)c1)C(=O)NC1CCCC1	62258456	QTRLGIPKYKBXLP-JTQLQIEISA-N	315.244	3.530	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CCC[C@H]3Cn3cccn3)oc2c1	65462226	OQWWUWDFRVEIJZ-HNNXBMFYSA-N	323.396	3.551	0	50	DHAA	
CNC(=O)c1cccc(-n2ccnc2-c2ccc(Cl)s2)c1	67654517	KUULMWCGRKLIRY-UHFFFAOYSA-N	317.801	3.614	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2cccc(Cn3cccn3)c2)no1	97137104	WLOAQSFUGOFTGN-LJQANCHMSA-N	322.412	3.565	0	50	DHAA	
Fc1cccc(COc2ccc(CNC[C@@H]3CCCO3)cc2)c1	139286717	OVCYRHBRFZBOLV-IBGZPJMESA-N	315.388	3.673	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCO2)Nc1cc(C2CCCC2)[nH]n1	192213646	WGMLROZGTHMOMM-UHFFFAOYSA-N	312.373	3.646	0	50	DHAA	
Cc1ccc(CC(=O)N(Cc2ccsc2)c2cccnc2)cn1	193506043	AEBXZKRVKRNOJQ-UHFFFAOYSA-N	323.421	3.622	0	50	DHAA	
CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1	214075607	CXJYZINHIDPFBB-UHFFFAOYSA-N	318.471	3.646	0	50	DHAA	
Cc1ccccc1C[C@@H](C)N(C)c1nccc(C(F)(F)F)n1	225546514	VRXWFQKKJFPBST-GFCCVEGCSA-N	309.335	3.871	0	50	DHAA	
O=C(O)c1cccc(NC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)c1	262309634	POFLMAUODDHNMA-GXSJLCMTSA-N	315.291	3.692	0	50	DHAA	
COc1ccc(Cl)cc1CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21	294207796	IKKYFKDEDACPDU-GLQYFDAESA-N	323.820	3.566	0	50	DHAA	
O=C(c1cccnc1-c1cnc2ccccc2c1)N1CCCC1	426535339	ZJGBPNCYHJDPAR-UHFFFAOYSA-N	303.365	3.533	0	50	DHAA	
CCN(Cc1cccs1)C(=O)[C@@H](O)[C@@H](C)c1ccc(C)cc1	491481662	ZOHUUIBNLYFEEM-YOEHRIQHSA-N	317.454	3.570	0	50	DHAA	
Cc1ccc(NC(=O)CN(C)[C@@H]2CCc3ccccc3C2)cc1C	734003264	ZHXUBZKMJVGTAG-HXUWFJFHSA-N	322.452	3.731	0	50	DHAA	
COc1cc(CNCCc2ccc(OCC(C)C)cc2)sn1	1657134018	JYARPKQOTMEJOL-UHFFFAOYSA-N	320.458	3.519	0	50	DHAA	
O=S(=O)(Nc1ccccc1)c1cccc([C@@H]2CC2(F)F)c1	1875359970	VCVPUIOFRQEEEU-AWEZNQCLSA-N	309.337	3.610	0	50	DHAA	
FC(F)(F)c1cccc2cc(OC[C@@H]3C[N@@]3C3CCC3)cnc12	1875379752	WFNLHZKDAASQAK-XMHCIUCPSA-N	322.330	3.869	0	50	DHAA	
CCOc1cc2c(cc1OC)[C@H](c1ccc(CC)cc1)NCC2	34543	OTMQDDADWVCUJS-FQEVSTJZSA-N	311.425	3.891	0	50	DHAA	biogenic
Cc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1C	264117	GEGQITSCOIWVEW-UHFFFAOYSA-N	306.365	3.709	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccccc1	345418	RTXREVNFKIEUGS-UHFFFAOYSA-N	306.321	3.784	0	50	DHAA	
COc1cc(SC)ccc1C(=O)Nc1ccc(C(C)=O)cc1	441635	VJDSWEKADQSZHX-UHFFFAOYSA-N	315.394	3.872	0	50	DHAA	
COc1ccc(NC(=S)N2N=CC[C@H]2c2ccccc2)cc1	540903	XFMOPCPDSAHVTD-INIZCTEOSA-N	311.410	3.825	0	50	DHAA	
CSc1ccccc1C(=O)NCCOc1c(C)cccc1C	2190721	KPORBJMKZCYWLA-UHFFFAOYSA-N	315.438	3.834	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1C	2857443	QBQRJXXVPOZDJQ-UHFFFAOYSA-N	310.397	3.777	0	50	DHAA	
COc1cc(CC[C@H](O)c2ccc(C)cc2)cc(OC)c1OC	4088804	WXMSZEMWEGHABV-INIZCTEOSA-N	316.397	3.687	0	50	DHAA	
Cc1ccc(OCC(=O)c2ccc(O)cc2O)c(C(C)(C)C)c1	4426126	NCMYDXHKZDWJJA-UHFFFAOYSA-N	314.381	3.965	0	50	DHAA	
COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC	4788902	IIHHDMRKBUUILK-UHFFFAOYSA-N	311.381	3.687	0	50	DHAA	
CCCNC(=O)c1ccccc1NC(=O)c1cc2ccccc2o1	6649508	RNJYGSBTPQMPST-UHFFFAOYSA-N	322.364	3.825	0	50	DHAA	
CCC(=O)NC[C@@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1	12573385	SDDJBUAYWSTNAC-ZDUSSCGKSA-N	321.829	3.898	0	50	DHAA	
Sc1nc2ccccc2c2nc(-c3ccccc3Cl)nn12	13113937	OZYHILMZKLCKBJ-UHFFFAOYSA-N	312.785	3.887	0	50	DHAA	
O=C(c1cnc2c(c1)COc1ccccc1-2)c1ccccc1O	13828369	RSTIXHIVACFCEQ-UHFFFAOYSA-N	303.317	3.578	0	50	DHAA	
Cc1ccc([C@H](C)Nc2ccc(-c3nc(C4CC4)no3)cn2)cn1	19760294	LSJWAXODYVYHKU-LBPRGKRZSA-N	321.384	3.886	0	50	DHAA	
CC(C)c1ccccc1NC(=O)[C@@H](C)NC(=O)c1cccs1	20400162	HWVYEDLMCITYKR-GFCCVEGCSA-N	316.426	3.629	0	50	DHAA	
COc1ccc(-c2cc(C(F)F)c3cnn(C)c3n2)cc1OC	20603039	FXLZVIKWLKPVOL-UHFFFAOYSA-N	319.311	3.590	0	50	DHAA	
CC[C@@H](C)N(Cc1cccnc1)C(=O)c1ccc2[nH]c(C)nc2c1	55100203	YXSGWIRJNURZTK-CYBMUJFWSA-N	322.412	3.707	0	50	DHAA	
Cc1ncoc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71763009	CNGDKZVWYGHSII-HNNXBMFYSA-N	316.376	3.607	0	50	DHAA	
Oc1ccc(CN2CCCN(CCCc3ccccc3)CC2)cc1	72161391	JWVZAGLXWLXPAO-UHFFFAOYSA-N	324.468	3.533	0	50	DHAA	
CCc1cc(NCc2ccc(C)s2)n2nc(C)c(C)c2n1	72469433	MWALDJWNDNFWMX-UHFFFAOYSA-N	300.431	3.891	0	50	DHAA	
CC[C@H](NC(=O)CCCc1ccc(Cl)cc1)c1ccnn1C	77420236	FCHMHKKEHGQYCA-HNNXBMFYSA-N	319.836	3.664	0	50	DHAA	
CCc1ccc(Cn2nc(C3CC3)nc2-c2cc(C)on2)cc1	95498182	SIORIZYBQQCNFZ-UHFFFAOYSA-N	308.385	3.730	0	50	DHAA	
C[C@@H](c1ccc(C(=O)N(C)Cc2ccoc2)o1)N1CCCCC1	97307824	BTHGKWKOMGXPGJ-AWEZNQCLSA-N	316.401	3.692	0	50	DHAA	
COCc1cc(-c2ccc([C@H](C)N3CCCCC3)cc2)ncn1	97730176	JXHQCYWOCXVXRD-HNNXBMFYSA-N	311.429	3.837	0	50	DHAA	
Cc1c([C@H](NC(=O)C2CCOCC2)C(C)C)oc2ccccc12	112187546	FYPWEDXQJSEDNP-QGZVFWFLSA-N	315.413	3.981	0	50	DHAA	
Cc1n[nH]c(C)c1CCN(C)Cc1ccc([C@@H]2CCCCO2)o1	215181434	BLALFQKWWRWGGB-KRWDZBQOSA-N	317.433	3.536	0	50	DHAA	
Cc1ccc(-n2cccn2)c(CN(C)CCC[C@H]2CCCO2)c1	215568450	PFKUFACNMCZHOD-SFHVURJKSA-N	313.445	3.572	0	50	DHAA	
Cc1nc(CO[C@@H]2CCN([C@H](C)c3ccccc3F)C2)cs1	225407944	JNOQCLPXZHBYEZ-IUODEOHRSA-N	320.433	3.943	0	50	DHAA	
CCS[C@H]1CCC[C@H]1Nc1ccncc1Br	229549690	HPEAAZIHQAZVMS-NEPJUHHUSA-N	301.253	3.930	0	50	DHAA	
C[C@@](NC(=O)c1ccc(C2CCCCC2)cc1)(C(=O)O)C1CC1	237727702	PYHRWSVPWIVHSV-IBGZPJMESA-N	315.413	3.717	0	50	DHAA	
Fc1ccc(OC(F)F)c(Br)c1Br	263623945	MBECANFJSXHNFE-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CCS[C@@H]1CCCCN(C(=O)C[C@H]2CCO[C@@H](CC)C2)C1	361035817	PIDFKNVEPNTKEL-HRCADAONSA-N	313.507	3.716	0	50	DHAA	
C[C@H]1CCC(C)(C)N1C(=O)C1CCN(Cc2ccccc2)CC1	662020572	TWVMXSMKWPBYHJ-INIZCTEOSA-N	314.473	3.688	0	50	DHAA	
O=C(c1cccn1C1CC1)N1CCOc2ccc(Cl)cc2C1	1506401478	IKGSDCZMSJNHSQ-UHFFFAOYSA-N	316.788	3.511	0	50	DHAA	
CCn1ncc(C)c1NC(=O)[C@@H](C)Sc1ccc(C)cc1	1506426969	WDUMKNGHLCCJAQ-CYBMUJFWSA-N	303.431	3.639	0	50	DHAA	
CCCC[C@H]1CN(Cc2ccc3c(c2)CCO3)C[C@@H](C2CC2)O1	1615735576	WVKXULOSNKXCQV-ICSRJNTNSA-N	315.457	3.791	0	50	DHAA	
Cc1ccc(F)cc1CN1CCC(c2ccnc(O)c2)CC1	1772811930	BVALSVMBXXJBFH-UHFFFAOYSA-N	300.377	3.614	0	50	DHAA	
O=C(O)c1cc2cc(C34CC5CC(CC(C5)C3)C4)ccc2oc1=O	1776111469	ZSIFYFPFOKMSSZ-UHFFFAOYSA-N	324.376	3.959	0	50	DHAA	
C[C@@H](Cn1ccnc1)c1nc(-c2cccc(C(F)(F)F)c2)no1	1875279612	TXTFPKQDTKLAJR-JTQLQIEISA-N	322.290	3.756	0	50	DHAA	
CC(=O)Nc1ccc(Nc2cc(-c3cccs3)ncn2)cc1	2325870217	NMHMSKHUXQLPDP-UHFFFAOYSA-N	310.382	3.907	0	50	DHAA	
Cc1ccc(C(=O)N2CCc3ccccc32)cc1Br	45958	ZHBSPZJLADTYEK-UHFFFAOYSA-N	316.198	3.960	0	50	DHAA	
C[C@H](CC(=O)Nc1nnc(C(F)(F)F)s1)c1ccccc1	74194	GITQLUBCNIFZAP-MRVPVSSYSA-N	315.320	3.689	0	50	DHAA	
O=C(O)CCSc1nc2ccccc2n1Cc1ccccc1	267024	UDUOYLNQWQXCTM-UHFFFAOYSA-N	312.394	3.651	0	50	DHAA	
CC(=O)Nc1cccc(OCc2ccc(Br)cc2)c1	471806	GALGCDRXRFDUOY-UHFFFAOYSA-N	320.186	3.987	0	50	DHAA	
O=C(CC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	1400397	UWWFXRVMMDRCCS-UHFFFAOYSA-N	323.179	3.961	0	50	DHAA	
CCn1c2ccccc2c2cc(CN3CCC[C@@H](O)C3)ccc21	3684198	FNDKJWBXYGZEKO-MRXNPFEDSA-N	308.425	3.771	0	50	DHAA	
Cc1cc(C)nc(SCCCC(=O)Nc2ccccc2)n1	4839734	BLNIJROLLWOTLW-UHFFFAOYSA-N	301.415	3.604	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)c1ccc(F)cc1F	4866641	CSXOAKYJAFLEJK-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
COc1ccc(CN2CCN(c3cc(C)ccc3C)CC2)cc1	4980923	BFHWYRKGRCTYGL-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCOc1ccc2nc(SCC(=O)c3cccs3)[nH]c2c1	6493510	LJVGHYXRHNRAKC-UHFFFAOYSA-N	318.423	3.998	0	50	DHAA	
Cc1cccc(NC(=O)N(C)Cc2nc(-c3ccccc3)no2)c1	6729904	LPRFTUWIYYRQNS-UHFFFAOYSA-N	322.368	3.709	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@H](C(=O)O)C1	6848958	OCJGRKZKQSBPLD-IAGOWNOFSA-N	313.397	3.561	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2F)oc1C)C[C@H]1CCCO1	12575636	JZJUVJXYXJVUCG-CQSZACIVSA-N	318.392	3.790	0	50	DHAA	
CCCN1CCC(N2CCC[C@H](Nc3ccc(F)cc3)C2)CC1	12589538	XXJJSQCLYAONFQ-SFHVURJKSA-N	319.468	3.576	0	50	DHAA	
CC[C@H]1CN(Cc2ccc3cccc(Cl)c3n2)CC[C@@]1(C)O	67983312	CMJIKAJCLCNESU-KBXCAEBGSA-N	318.848	3.871	0	50	DHAA	
c1cc(C2CCCC2)nc(NCc2noc(C3CCCC3)n2)n1	71775651	YWOKDJHCDVGYKP-UHFFFAOYSA-N	313.405	3.787	0	50	DHAA	
C[C@@H]1CCCN(CCCNC(=O)Nc2cccc(Cl)c2)C1	72437222	QCTSJKITNLSJAD-CYBMUJFWSA-N	309.841	3.584	0	50	DHAA	
CCCn1ccnc1CN1CCC[C@H](c2nc3ccccc3[nH]2)C1	72439387	NSDOMMOVTIZZJA-HNNXBMFYSA-N	323.444	3.549	0	50	DHAA	
CC[C@@H](C)OCC(=O)Nc1cnccc1-c1cccc(F)c1	120426487	WGRZGBAMPOSCOA-GFCCVEGCSA-N	302.349	3.641	0	50	DHAA	
C[C@H](C[C@H](O)c1ccco1)NC1CC(c2ccccc2F)C1	128087460	CWTVOXZOTDZFIR-WNZJFKNXSA-N	303.377	3.767	0	50	DHAA	
CCCn1c(C)nnc1SCc1cc(-c2ccco2)on1	131440754	IQWQZYQKDWZJES-UHFFFAOYSA-N	304.375	3.537	0	50	DHAA	
C[C@@H]1CCCC[C@H]1OCC(=O)Nc1nccc2sccc12	162683000	VITLAYKBCKTBDV-DGCLKSJQSA-N	304.415	3.830	0	50	DHAA	
O=C(NC[C@@H]1CC[C@H](O)C1)Nc1ccccc1-c1cccs1	170089606	LYSPHFAVMHNIQA-OLZOCXBDSA-N	316.426	3.698	0	50	DHAA	
CCNc1ncc(C(=O)N2CCC[C@H]2c2cccs2)s1	176997907	DTGLNVNEWBBXHL-JTQLQIEISA-N	307.444	3.614	0	50	DHAA	
COc1ccc(N(C(=O)c2nc(C)sc2C)C(C)C)cc1F	179269769	DKXMQXPPZXVJFH-UHFFFAOYSA-N	322.405	3.963	0	50	DHAA	
Fc1ccccc1C1(NC2CCN(c3nccs3)CC2)CC1	182242033	HTBAJNQLFFVBQD-UHFFFAOYSA-N	317.433	3.530	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)c2ccccc2N2CCCC2)cs1	216005948	JIKHKMPBLVBTNO-GFCCVEGCSA-N	315.442	3.543	0	50	DHAA	
CCN(C(=O)CSc1cccc(OC)c1)c1ccccc1F	252552749	UYDCNQLBRAJFRC-UHFFFAOYSA-N	319.401	3.980	0	50	DHAA	
Cc1cccc(CN[C@@H]2CSC[C@@H]2C)c1Br	253393511	DYSKIDLOLXLQAJ-CMPLNLGQSA-N	300.265	3.599	0	50	DHAA	
Oc1cc(Br)c(Br)c(OC(F)F)c1	263623961	MFAPVYHOKVKZRV-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
CSc1cc(C)ccc1CNC(=O)c1cncnc1C(C)C	268242649	NTBSSUOMRRNSSN-UHFFFAOYSA-N	315.442	3.560	0	50	DHAA	
CC(C)Sc1ccccc1NC(=O)N(C)CCc1cn[nH]c1	299781655	VNWTUXPNHKLESR-UHFFFAOYSA-N	318.446	3.617	0	50	DHAA	
CCC1(CO)CCN(C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1	305735403	LRZOIBKWMFYZHW-CYBMUJFWSA-N	324.852	3.595	0	50	DHAA	
C[C@@H]1CC(C)(C)CN1C(=O)CCc1ncc(-c2ccccc2)o1	412776488	GEAKFENCHSSFIP-CQSZACIVSA-N	312.413	3.921	0	50	DHAA	
CCn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2C)cn1	454307940	XAYKARZFJIDUIG-INIZCTEOSA-N	316.380	3.720	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)NCc2cc(C(C)C)on2)cc1	952964571	MMEMILWSQQSSCA-ZDUSSCGKSA-N	318.442	3.903	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc([C@@H]2CCO[C@H](C)C2)n1	1616038969	VCKXAJNRGDBHGQ-VXNVDRBHSA-N	316.279	3.939	0	50	DHAA	
CC(C)(C)OCCN[C@@H](c1ccc(Cl)cc1)c1cn[nH]c1	1775992776	MSIIUWUUBHJPJE-HNNXBMFYSA-N	307.825	3.557	0	50	DHAA	
C[C@H]1CC(CNC(=O)NCc2ccc(O)cc2Cl)C[C@H](C)C1	2325843173	XXJLOTUWYGZHBW-VXGBXAGGSA-N	324.852	3.917	0	50	DHAA	
Cc1[nH]c2ccccc2c(=O)c1OCc1ccc2cnccc2c1	2325854435	DMSAFRBJBSEJGN-UHFFFAOYSA-N	316.360	3.964	0	50	DHAA	
CSc1ccc([C@@H](C)NC2=NC[C@@H]3CC[C@H](C)CN23)cc1	2325863466	KYGDRKUCHYFMJP-GUTXKFCHSA-N	303.475	3.529	0	50	DHAA	
Fc1cc(Cl)cc(-c2cnc3c(N4CCCC4)nccn23)c1	2356155724	KXMLBNNDJGWYPW-UHFFFAOYSA-N	316.767	3.789	0	50	DHAA	
Cn1ccc2cc(CN3CC[C@@H](c4ccccc4)[C@H](O)C3)ccc21	2356163886	VXZWBKVZWNEJPR-PZJWPPBQSA-N	320.436	3.529	0	50	DHAA	
C[C@H]1CN(C(=O)C2c3ccccc3Oc3ccccc32)C[C@H](C)O1	117294	AKLWSBPQVVQGOO-KBPBESRZSA-N	323.392	3.560	0	50	DHAA	
CC(=O)Oc1ccc(C(C)(C)c2ccc(OC(C)=O)cc2)cc1	138795	NSNHONPMCQYMNT-UHFFFAOYSA-N	312.365	3.863	0	50	DHAA	
COc1cccc(NC(=O)c2cccc(Br)c2)c1	299343	UOYLQQBGSIYQNW-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
O=C(c1ccccc1)c1ccccc1S(=O)(=O)c1ccccc1	398499	YPDDPOLPCVKNMJ-UHFFFAOYSA-N	322.385	3.750	0	50	DHAA	
CCOP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1	2040214	GHGRYKAFUNNHBG-UHFFFAOYSA-N	312.258	3.661	0	50	DHAA	
CCCOc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1	2582796	DFFOOLSWEJWNOM-KPKJPENVSA-N	313.372	3.944	0	50	DHAA	
CN(Cc1ccccc1C(F)(F)F)C[C@H](O)c1ccccc1	23281079	BZPRPXJRGVZBOU-INIZCTEOSA-N	309.331	3.871	0	50	DHAA	
Cn1ccc2cc(CNCc3ccc4c(ccn4C)c3)ccc21	65336805	GHHYNBFYSXFDGQ-UHFFFAOYSA-N	303.409	3.960	0	50	DHAA	
CCC[C@H](C)c1c(-c2ccccc2)ncn1CCCc1nnn[nH]1	65460197	QFZDSLQQQGLHGQ-AWEZNQCLSA-N	324.432	3.600	0	50	DHAA	
c1ccc([C@@H]2CCCN2Cc2cccc(-n3cccn3)c2)nc1	65492305	ZEJLJLYXMFZIBR-IBGZPJMESA-N	304.397	3.604	0	50	DHAA	
FC(F)(F)c1cc(Br)nc(Br)c1	95829867	UYZOWFBHUSJQPJ-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
COC[C@H]1CCCCN1Cc1cnn(-c2cccc(Cl)c2)c1	97609977	KETZQSJOYPLHRL-QGZVFWFLSA-N	319.836	3.527	0	50	DHAA	
O=C(NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1cocn1	156672425	ILUNKWNXKYKACA-GZMMTYOYSA-N	311.168	3.515	0	50	DHAA	
Oc1cccc2c1CCC[C@H]2Nc1ccc(C(F)(F)F)nn1	189568653	NVRLKKPEUJGTPR-LLVKDONJSA-N	309.291	3.691	0	50	DHAA	
CCn1ccc2cc(CN3CC[C@@H](N4CCCCC4)C3)ccc21	215855580	BDDJRXQZDZGRGQ-LJQANCHMSA-N	311.473	3.721	0	50	DHAA	
Cc1ccc(CN(Cc2ccccn2)C[C@H]2CCCO2)s1	216043309	TZOBXVYLQBPWHV-MRXNPFEDSA-N	302.443	3.633	0	50	DHAA	
c1ccc2[nH]c([C@H]3CCCN(C4CCSCC4)C3)nc2c1	244874584	XDQRLZSXTPBMNR-ZDUSSCGKSA-N	301.459	3.638	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(F)cc1Cl	250775284	YCOWLQKYWAUWFK-VQISRLSMSA-N	311.784	3.697	0	50	DHAA	
CC(C)COc1ccc(NC(=O)NCCc2cscn2)cc1	299798276	QXTIZXFLNQSKNA-UHFFFAOYSA-N	319.430	3.542	0	50	DHAA	
O=C(O)c1nc(/C=C/c2csnn2)sc1-c1ccccc1	354309509	ZCGFUCKCRJTLKN-VOTSOKGWSA-N	315.379	3.530	0	50	DHAA	
O=C(c1cscc1-c1ccccc1)N1CCCO[C@H](CF)C1	412449276	GHULRPIFPJJWDN-CQSZACIVSA-N	319.401	3.616	0	50	DHAA	
N[C@H](CC(=O)N1CCC[C@H]1CC1CCCC1)c1ccccc1	655528391	INJOZQIMEWIZCA-ZWKOTPCHSA-N	300.446	3.648	0	50	DHAA	
C[C@H](N[C@H](CO)c1cccc(F)c1)c1ccc(C(F)F)nc1	657918971	WEQSHSWFDMLZOQ-ZUZCIYMTSA-N	310.319	3.543	0	50	DHAA	
O=C(Nc1cccc(CN2CCCC2)c1)c1cccn1C1CC1	828184836	JJBMBAQWAFSZDM-UHFFFAOYSA-N	309.413	3.671	0	50	DHAA	
Cc1sc2nc(-c3coc(C(C)(C)C)n3)nc(O)c2c1C	952994137	MIYVRFXATXTJCH-UHFFFAOYSA-N	303.387	3.966	0	50	DHAA	
Cc1ccc(CN(Cc2[nH]cc(C)c(=O)c2C)C2CC2)s1	1506429625	VISOQSTXXWOCHZ-UHFFFAOYSA-N	302.443	3.526	0	50	DHAA	
O=C(NC[C@H](CO)CC1CC1)C1=C(c2ccccc2)CCCC1	1615612014	UTJPOJJSFYXXSH-MRXNPFEDSA-N	313.441	3.539	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(NC(=O)c2cccs2)cc1	318782	IXKCVCIERVTIII-UHFFFAOYSA-N	302.399	3.985	0	50	DHAA	
Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)cc1	452293	YOVIOZGQTSTGQV-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
O=S(=O)(Nc1ccc(F)c(F)c1)c1ccc2ccccc2c1	582527	TUTDLHMULKLQHE-UHFFFAOYSA-N	319.332	3.919	0	50	DHAA	
CCCN1CCC(NCc2ccccc2C(F)(F)F)CC1	759119	MCUNYKDQCKWPKW-UHFFFAOYSA-N	300.368	3.669	0	50	DHAA	
O=C(Nc1cccnc1)c1cc(Br)ccc1Cl	1216545	STCFCLWZHGGEOR-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
CCN(CCC(=O)Nc1ccccc1F)Cc1ccccc1	2760682	SSQCQHFAPMVHER-UHFFFAOYSA-N	300.377	3.676	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)c1	3907797	IQPIDVLXRVOJOB-UHFFFAOYSA-N	322.320	3.502	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1cc(CC(C)C)on1	3909129	JSTCZMYQSXIDAO-UHFFFAOYSA-N	308.765	3.787	0	50	DHAA	
O=C(CSC1=NCCS1)Nc1ccc2ccccc2c1	5429172	VDPZPLFQKQHTNP-UHFFFAOYSA-N	302.424	3.614	0	50	DHAA	
c1ccc(CC(c2ccccc2)(n2cccn2)n2cccn2)cc1	6252089	SNTOSSMBYOODRG-UHFFFAOYSA-N	314.392	3.572	0	50	DHAA	
CSc1ccc(NC(=O)N2CCN(C3CCCC3)CC2)cc1	6730287	SNQWOWDKAQZUIU-UHFFFAOYSA-N	319.474	3.501	0	50	DHAA	
Cc1ccc(C(=O)Nc2c(F)cc(F)cc2Br)o1	13325641	MNKDVDTUDRASEP-UHFFFAOYSA-N	316.101	3.881	0	50	DHAA	
FC(F)(F)Oc1ccc(I)c(Cl)c1	16158669	NFAJTTNPYSKSCV-UHFFFAOYSA-N	322.451	3.843	0	50	DHAA	
Clc1cccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)c1	20437271	OIDXZLIXHSLXJS-MRXNPFEDSA-N	304.865	3.814	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@H]2c2cc(C(C)C)on2)on1	21718971	WDAAWEXQANJMKF-AWEZNQCLSA-N	317.389	3.887	0	50	DHAA	
O[C@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2	26892683	YSXKPIUOCJLQIE-KOUHRCEDSA-N	311.469	3.962	0	50	DHAA	in-vitro
NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1	34797501	PHNWDYKOQPFBJK-HNNXBMFYSA-N	315.829	3.735	0	50	DHAA	
Cc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1	64667191	WKBGYVGZOJSKBY-MRXNPFEDSA-N	303.365	3.655	0	50	DHAA	
COc1ccc(Oc2ccc(Cl)nn2)cc1CN1CCCC1	67561913	QANDPDUJBZENAR-UHFFFAOYSA-N	319.792	3.527	0	50	DHAA	
C1=CC[C@@H](c2nccn2Cc2ccccc2-n2ccnc2)CC1	72150141	BFHRLKUJZHSXFA-MRXNPFEDSA-N	304.397	3.941	0	50	DHAA	
CC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)[nH]n1)c1ccncc1	91468555	JWEUUYTZRBPRPU-INIZCTEOSA-N	320.396	3.661	0	50	DHAA	
Fc1cnc(-c2ccc(F)c3cccnc23)nc1N1CCCC1	97076832	GKXKGQLNTJLIBI-UHFFFAOYSA-N	312.323	3.570	0	50	DHAA	
COc1ccc(F)c(F)c1CN1CCCC[C@H]1c1cc(C)on1	97743100	ZGCOONIZYUQSIQ-HNNXBMFYSA-N	322.355	3.997	0	50	DHAA	
Cc1ccc2[nH]cc(CCC(=O)N(C)Cc3cscn3)c2c1	173460750	SCCTXVJZKYERRC-UHFFFAOYSA-N	313.426	3.524	0	50	DHAA	
Cc1cc(CC(=O)NC[C@@H](c2ccccc2)C2CCCC2)on1	218889726	MFCMIBUQLSCGPO-SFHVURJKSA-N	312.413	3.616	0	50	DHAA	
C[C@H](N[C@H]1CCc2c(F)cccc21)c1ccc([S@](C)=O)cc1	252476769	BBRREWZPCAPMSZ-WHECPESLSA-N	317.429	3.901	0	50	DHAA	
O=C1COc2cc(NC(=O)c3ccc(C4CCC4)cc3)ccc2N1	252507736	WTGKRCALKBMYDG-UHFFFAOYSA-N	322.364	3.537	0	50	DHAA	
O=C(O)c1cccc(NC(=O)[C@H]2CCC[C@H](C(F)(F)F)C2)c1	262309638	POFLMAUODDHNMA-ONGXEEELSA-N	315.291	3.692	0	50	DHAA	
Cc1noc(C)c1NC(=O)N[C@H]1CCc2c(Cl)cccc21	264037530	JBNWOBWVENDFOP-ZDUSSCGKSA-N	305.765	3.754	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)N[C@H](c1nccn1C)C(C)C	299799748	ZWELPBQYRHPIRO-AWEZNQCLSA-N	305.809	3.509	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)CC1(C)C	307198996	YZFBIESGISWLFU-MRXNPFEDSA-N	318.461	3.812	0	50	DHAA	
CSc1cccc(-c2ccc([C@H](C)N3CCOCC3)cc2)n1	426503099	UEHDUTBSJOGXSY-AWEZNQCLSA-N	314.454	3.864	0	50	DHAA	
Cn1nc2ccccc2c1C(=O)N1CC2(CCC2)[C@@H]1c1ccco1	456550684	BHWZVSDKXYOCNK-KRWDZBQOSA-N	321.380	3.534	0	50	DHAA	
CC(C)c1cc(C(=O)NC(C)(C)c2cccc(F)c2)cc(O)n1	622381872	DDYXDOMDJUXRNP-UHFFFAOYSA-N	316.376	3.715	0	50	DHAA	
CC(C)C[N@@]1C[C@H]1COc1ccc(OCc2ccccc2)cc1	1875385500	USAWJSPVJPONDR-RXVVDRJESA-N	311.425	3.985	0	50	DHAA	
CC(=O)Nc1cc(-c2ccnn2-c2ccc(C)cc2C)ccn1	2325854642	OBCWZFXTGPTITM-UHFFFAOYSA-N	306.369	3.510	0	50	DHAA	
Clc1ccc2c(N3CC[C@@H](c4cccnc4)C3)nncc2c1	2325855197	MBLSFLVVANWYLK-CYBMUJFWSA-N	310.788	3.672	0	50	DHAA	
Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)cc1	374256	JUCOAZKTQCWWPB-UHFFFAOYSA-N	323.318	3.726	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)c1	556307	YHLLAOPUUNDWCI-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
CC(C)c1ccc(OCCn2cnc3ccccc3c2=O)cc1	614122	QGSKTGPIZSEEBI-UHFFFAOYSA-N	308.381	3.599	0	50	DHAA	
COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1	2568228	OFCLARYYBGKCHN-UHFFFAOYSA-N	308.381	3.522	0	50	DHAA	aggregator,in-vitro
Cc1ccccc1Cn1cc(NC(=O)c2ccccc2F)cn1	2766021	HRKLJEVFUWKMIU-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
O=Cc1ccc(OCCOc2ccccc2)c(Br)c1	2866734	OZQPZXKHALIJEL-UHFFFAOYSA-N	321.170	3.719	0	50	DHAA	
CN(C)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1	3151918	DAKQYIUMJPHKKX-UHFFFAOYSA-N	304.777	3.632	0	50	DHAA	
O=C(NCc1ccccn1)c1ccccc1CCc1ccccc1	6136740	ZLVULCIWLNTAGZ-UHFFFAOYSA-N	316.404	3.797	0	50	DHAA	
C[C@H]1CN(C(=O)c2cccc(Oc3ccccc3)c2)C[C@H](C)O1	6725846	LAZPUFPRCBNZMH-GJZGRUSLSA-N	311.381	3.728	0	50	DHAA	
CC(C)=CCN(C)CC1CCN(CCc2cccc(F)c2)CC1	12298173	KCWIMVLJIFIBGT-UHFFFAOYSA-N	318.480	3.978	0	50	DHAA	
Cc1cnc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)s1	13325981	KOESORTVCQCVKT-JTQLQIEISA-N	310.806	3.819	0	50	DHAA	
CCn1ncc(-c2cc(C(F)(F)F)c3cnn(CC)c3n2)c1C	20615828	JXPRVPOQCPTIQF-UHFFFAOYSA-N	323.322	3.662	0	50	DHAA	
CC(C)N1C[C@@H](c2nc(-c3cccc4ccccc34)c[nH]2)CC1=O	23506311	XKIUOBOEAZKPEG-HNNXBMFYSA-N	319.408	3.954	0	50	DHAA	
C[C@H](CC(F)(F)F)NCCc1csc(-c2cccnc2)n1	65373795	IHHXUHDMBKMFQY-SNVBAGLBSA-N	315.364	3.678	0	50	DHAA	
CCc1ncc(C(=O)N(Cc2ccsc2)C2CCCC2)cn1	65397645	FIMZKNOOYJDCTN-UHFFFAOYSA-N	315.442	3.686	0	50	DHAA	
Cc1c(Br)ccc2c1cnn2C(=O)OC(C)(C)C	66322797	QKQQBBWNZUNQIR-UHFFFAOYSA-N	311.179	3.890	0	50	DHAA	in-vitro
CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]21	100520006	XVMUWRSZIXHJSM-AHCXZYCDSA-N	309.409	3.785	0	50	DHAA	
COc1cc(C(=O)N[C@H]2CCCc3occc32)ccc1Cl	129960095	WITOTUNAPRGIJP-ZDUSSCGKSA-N	305.761	3.749	0	50	DHAA	
Cn1c(C(=O)Nc2cnc(C3CC3)nc2)ccc1-c1ccccc1	170640251	NCSISAGRQYMRLI-UHFFFAOYSA-N	318.380	3.612	0	50	DHAA	
O=C(C[C@H]1CCCc2ccccc21)N1CCC[C@@H]1c1ncc[nH]1	241644314	PPXCQJGHBCRYQL-NVXWUHKLSA-N	309.413	3.583	0	50	DHAA	
CCN(Cc1cccc(C(=O)O)c1)[C@@H](C)Cc1ccsc1	263432792	SSHOMOLTJAHJNK-ZDUSSCGKSA-N	303.427	3.899	0	50	DHAA	
FC1(F)CC[C@H](c2noc(-c3ccc4c(c3)OCCCO4)n2)C1	333375422	ZTHHYKGGHPGESG-NSHDSACASA-N	322.311	3.801	0	50	DHAA	
Cc1ccc([C@@H](O)c2ccccn2)cc1NC(=O)C1(C)CCC1	408516726	SOURJCUOHIQISX-QGZVFWFLSA-N	310.397	3.600	0	50	DHAA	
N[C@@H](CC(=O)N1CCC[C@@H]1CC1CCCC1)c1ccccc1	655528388	INJOZQIMEWIZCA-MSOLQXFVSA-N	300.446	3.648	0	50	DHAA	
CC(C)C[C@H](NC(=O)COCc1ccccc1)c1cccnc1	821004212	YGFPGIXNOWXOFF-SFHVURJKSA-N	312.413	3.502	0	50	DHAA	
Fc1cc(-c2ccc(N3CCOCC3)cc2)c2ncccc2c1	1240763101	GNFFPKQHAIEOKJ-UHFFFAOYSA-N	308.356	3.878	0	50	DHAA	
Oc1cc(NC[C@H]2C(F)(F)C23CCCC3)c2ccncc2n1	1875295402	WYZSHLPUSSKBIW-CYBMUJFWSA-N	305.328	3.573	0	50	DHAA	
CC(C)[C@@H](C(=O)Nc1ccnc(O)c1)c1ccc(Cl)cc1	1940196045	GAULOUOBFXIGGZ-OAHLLOKOSA-N	304.777	3.819	0	50	DHAA	
Cc1ccc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)cc1	314837	YQXOFTBSZJXNEU-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
O=C(c1ccccc1)N1N=C(c2ccco2)C[C@H]1c1ccco1	385991	OMUQWTCVAMDYCO-HNNXBMFYSA-N	306.321	3.864	0	50	DHAA	
CCc1ccc([C@@]2(O)C[n+]3ccccc3N2c2ccccc2)cc1	390334	WIQXBUDTSZZSQG-NRFANRHFSA-N	317.412	3.534	0	50	DHAA	
COc1ccc(OC)c(NC(=S)Nc2ccccc2C)c1	618507	AOKYVCWVDWBZNF-UHFFFAOYSA-N	302.399	3.821	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC	968375	WWYNJERNGUHSAO-PZAQWVNCSA-N	312.453	3.883	0	50	DHAA	biogenic,fda
C[C@H]1CCCC[C@@H]1NC1CCN(CCc2ccccc2)CC1	2498494	SGQHRGPXIXKVER-PXNSSMCTSA-N	300.490	3.862	0	50	DHAA	
C[C@H](Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	3383255	SRSWTPGYYOEJMH-LBPRGKRZSA-N	315.394	3.577	0	50	DHAA	
COc1cccc(-c2noc(-c3ccc(Br)o3)n2)c1	4512694	UNBQJKNRUZDGIP-UHFFFAOYSA-N	321.130	3.768	0	50	DHAA	
O=C(NCc1ccccn1)c1cccc(OCc2ccccc2)c1	6697685	QVRBELJLQKJLCS-UHFFFAOYSA-N	318.376	3.591	0	50	DHAA	
CC(=O)N1CCC(C(=O)Nc2ccccc2-c2ccccc2)CC1	6699904	LPRSJRKVRMAYEO-UHFFFAOYSA-N	322.408	3.551	0	50	DHAA	
Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1	8144259	JNODQFNWMXFMEV-UHFFFAOYSA-N	319.452	3.884	0	50	DHAA	investigational
CCn1c2ccccc2c2cc(CNCC3CCNCC3)ccc21	10315379	IKRAVVJKNBRKMB-UHFFFAOYSA-N	321.468	3.904	0	50	DHAA	
Cc1ccc([C@H](CC(=O)NCc2ccon2)c2ccccc2)cc1	55152819	WGUXWSSZXFZNDS-LJQANCHMSA-N	320.392	3.821	0	50	DHAA	
COCCCn1ccnc1-c1c(C)cc(C)c(C(C)=O)c1C	67868249	MQRHVEKPQMWWPQ-UHFFFAOYSA-N	300.402	3.714	0	50	DHAA	
COc1cc(F)ccc1-c1ccc(CN2CCCCC2)cn1	97679709	GLIFSFLWRLLQHM-UHFFFAOYSA-N	300.377	3.882	0	50	DHAA	
Cc1ccc2c(c1)OCCN2C(=O)c1cc(Cl)nc(Cl)c1	154736506	VIJIQWZDSSRSGR-UHFFFAOYSA-N	323.179	3.736	0	50	DHAA	
COC1(CNC(=O)Nc2ccc(-c3nccs3)cc2)CCC1	170593436	CEFDDVQJYYAFCT-UHFFFAOYSA-N	317.414	3.501	0	50	DHAA	
Cc1cnc(CCSc2ncc(-c3ccc(F)cc3)o2)cn1	170595589	GGEUHMIHCUGJOD-UHFFFAOYSA-N	315.373	3.914	0	50	DHAA	
COc1ccc2c(c1)[C@@H](NCc1cscn1)CCCS2	187903420	JVNXZLDGBITAAY-AWEZNQCLSA-N	306.456	3.869	0	50	DHAA	
COC[C@H]1CCCN1C(=O)Cc1coc2cc(C)c(Cl)cc12	215498105	AZIYZURZAVOGRR-CYBMUJFWSA-N	321.804	3.575	0	50	DHAA	
CC[C@H](NC(=O)c1cccc(-c2ccc(C)o2)c1)[C@H]1C[C@@H](O)C1	219212766	KITGHKHEPYGNMW-ULQDDVLXSA-N	313.397	3.534	0	50	DHAA	
C[C@@H](Sc1ncco1)C(=O)N1CCC[C@H]1c1cccs1	253430053	VKNDJLMGGWNOEK-MNOVXSKESA-N	308.428	3.580	0	50	DHAA	
Cc1cnc(CN(C)Cc2cnc3ccccc3c2)c(C)c1O	253537020	TVXFNVWEGBZHPA-UHFFFAOYSA-N	307.397	3.584	0	50	DHAA	
CCCc1nc(CN2CCC[C@H](C[C@H]3CCOC3)C2)cs1	369416421	GPCIPJPHSSZSTL-HUUCEWRRSA-N	308.491	3.734	0	50	DHAA	
CN(C(=O)CCc1cncnc1)[C@@H]1CCCC[C@H]1c1ccccc1	416014435	SOVTWHCOROQILB-RBUKOAKNSA-N	323.440	3.594	0	50	DHAA	
C[C@@H]1CC[C@H](NC(=O)c2ccc(-c3cc[nH]n3)s2)[C@H](C)C1	431844353	DNXKMLJDOYLTCM-UTUOFQBUSA-N	303.431	3.693	0	50	DHAA	
CCc1cccc2c1OCC[C@@H]2NC(=O)CC1CC(F)(F)C1	449831466	WBBVUYXDQNKIKF-AWEZNQCLSA-N	309.356	3.624	0	50	DHAA	
Oc1cc(C(F)(F)F)c(Cl)cc1I	575436053	AHUDFOWSYUSIOM-UHFFFAOYSA-N	322.451	3.669	0	50	DHAA	
C[C@H](NC(=O)CCCCCn1cccc1)c1nc2ccccc2[nH]1	604418474	UDRZQYVEALRTBO-HNNXBMFYSA-N	324.428	3.802	0	50	DHAA	
Cc1ccc(-c2ccc(C(N)=O)cc2Br)c(C)c1	675074558	ZXKYSFTXXLUNCA-UHFFFAOYSA-N	304.187	3.832	0	50	DHAA	
COc1ccc2ccc(N3CC4(CCOCC4)C[C@H]3C)nc2c1	894360612	VNXSMKRHEAXDPO-CQSZACIVSA-N	312.413	3.639	0	50	DHAA	
Cn1nccc1NC(=O)N1CC2(CCCCC2)[C@@H]1c1ccccc1	930801977	AQVIZPIVOBVJCB-KRWDZBQOSA-N	324.428	3.959	0	50	DHAA	
CCCCc1nc(CNCc2cc(CCC)no2)c(Cl)[nH]1	952970750	QCVLSYBBZJHFAK-UHFFFAOYSA-N	310.829	3.636	0	50	DHAA	
Cc1ccc(SC2CCN(CCc3nccn3C)CC2)cc1	1506420891	CGPJZTCDMNBYFZ-UHFFFAOYSA-N	315.486	3.528	0	50	DHAA	
Brc1ccc2c(c1/C=C/c1nccs1)OCO2	1875341025	CRTALNAZXVRBPK-DAFODLJHSA-N	310.172	3.805	0	50	DHAA	
O[C@@H](Cn1ccnc1)c1cccc(-c2ccsc2Cl)c1	2325879913	LZSFECKLYUWJTQ-AWEZNQCLSA-N	304.802	3.999	0	50	DHAA	
CC[C@@H](C)C[C@H](C)C(=O)N[C@H]1C[C@H](c2cccc(C(=O)O)c2)C1	2325880149	WVZXNQCOZYITSE-DLTLXFJOSA-N	317.429	3.819	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)NCc1cccnc1	60798	ZWDYEYPAQDJIPN-UHFFFAOYSA-N	316.404	3.920	0	50	DHAA	
CC(C)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1	173620	PZKJUGMBJJRQKJ-UHFFFAOYSA-N	324.424	3.899	0	50	DHAA	
O=C(Cc1ccc(F)cc1)N(Cc1ccccc1)c1ccccn1	339771	KPIFSFIPQNUNBH-UHFFFAOYSA-N	320.367	3.997	0	50	DHAA	
O=c1c2c3c(sc2[nH]c(=S)n1-c1ccccc1)CCC3	349643	LLFBYHAEKFMVIS-UHFFFAOYSA-N	300.408	3.598	0	50	DHAA	in-vitro
COc1cccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)c1	430980	YXZYLXONUUUAMA-DWLYSLLYSA-N	305.333	3.705	0	50	DHAA	
CCn1nc(C)c(NC(=S)NCc2ccc(Cl)cc2)c1C	612252	CCPTXFRYWVDMJV-UHFFFAOYSA-N	322.865	3.660	0	50	DHAA	
COc1ccc([C@H](O)[C@@H](c2ccccc2)n2nc(C)cc2C)cc1	1511418	GWMQVDWQOSRPSF-UXHICEINSA-N	322.408	3.832	0	50	DHAA	
CCOc1ccc(-n2c(S)nnc2-c2cccc(C)c2)cc1	3259281	MHXIJOYMFKMBSI-UHFFFAOYSA-N	311.410	3.930	0	50	DHAA	
COc1ccc(C(=O)CCC(=O)Nc2cccc(Cl)c2)cc1	4543454	DAZGDFFQMIYPJI-UHFFFAOYSA-N	317.772	3.950	0	50	DHAA	
CCCSc1nnc(NC(=O)Nc2ccccc2OC)s1	6783499	AKXCMNJOMQDENN-UHFFFAOYSA-N	324.431	3.693	0	50	DHAA	
CSc1cccc(NC(=O)c2sc3ncccc3c2N)c1	10010497	DYVOWAISIHKDSO-UHFFFAOYSA-N	315.423	3.853	0	50	DHAA	
Cc1ccccc1Oc1ncccc1CNCc1cnc(C)n1C	11664591	UPMREPSMWXUDCS-UHFFFAOYSA-N	322.412	3.514	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)c3cccnc3)C2)c1	11934775	CQTXYGYNZODAGW-KRWDZBQOSA-N	324.424	3.575	0	50	DHAA	
Cc1cc(CN2CCC[C@H](CCc3ccccc3F)C2)[nH]n1	11935293	JRGIEGGZGXBBRI-OAHLLOKOSA-N	301.409	3.702	0	50	DHAA	
COc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@H]3C2=O)cc1Cl	13114522	HMLSCJHCBZUVBP-BETUJISGSA-N	319.788	3.584	0	50	DHAA	
CCc1ccc(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1	15934230	KEOQYPMORPBHTK-LBPRGKRZSA-N	312.369	3.860	0	50	DHAA	
Cc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2cccc(C)c2)c1	20401864	JFJULMQDMRWUBU-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
Cc1nn(C(C)C)c2[nH]c(-c3cc(F)ccc3-n3cccn3)nc12	20615114	IKYLKPDRQONYHM-UHFFFAOYSA-N	324.363	3.641	0	50	DHAA	
C[C@@]12CCCCC1=N[C@H](c1ccc(Br)cc1)N2O	23114668	YDHRIITUKRMOGQ-UONOGXRCSA-N	309.207	3.926	0	50	DHAA	
CCCN(Cc1cccc(Cl)c1)C(=O)C[C@@H](C)n1cccn1	55284479	MZDCYTOAKUIWAP-CQSZACIVSA-N	319.836	3.926	0	50	DHAA	
O=C(O)c1cccc(-c2ccccc2I)c1	65336915	QLWJXWHADHUTOJ-UHFFFAOYSA-N	324.117	3.656	0	50	DHAA	in-vitro
CC(C)(Br)C(=O)Nc1cccc(C(F)(F)F)c1	71666490	RHCCBBAABXPUPL-UHFFFAOYSA-N	310.113	3.817	0	50	DHAA	
COc1cccc([C@@H]2CCCCN(Cc3ccccc3)C2=O)c1	71770925	QZRSVTPGZZWPED-IBGZPJMESA-N	309.409	3.992	0	50	DHAA	
CC[C@H](O)Cn1nc(C2CC2)nc1-c1ccc2oc(C)cc2c1	96140285	VVZSUZYMYZGXJY-HNNXBMFYSA-N	311.385	3.648	0	50	DHAA	
Cc1cc(NC(=O)N2CCc3ccccc3CC2)cnc1Cl	119380971	BZVDRGAWXABTBD-UHFFFAOYSA-N	315.804	3.676	0	50	DHAA	
Cc1cnc(-c2cccc(NC3CCC4(CC3)OCCO4)c2)o1	161173431	VNLXIUBDBKEBFD-UHFFFAOYSA-N	314.385	3.748	0	50	DHAA	
FC1(F)CN(c2ccc(C(F)(F)F)cc2Br)C1	169725674	IUQVKIAGJBUJHR-UHFFFAOYSA-N	316.067	3.923	0	50	DHAA	
CC(=O)Nc1ccc(CCNc2ncnc3ccc(C)cc23)cc1	170621223	XWCRKZZWMJDWKO-UHFFFAOYSA-N	320.396	3.551	0	50	DHAA	
Cc1cnc(CN2CCC(OCc3ccccc3)CC2)s1	180408695	JCAMLGGLOCRYAF-UHFFFAOYSA-N	302.443	3.633	0	50	DHAA	
CC[C@H](NC[C@@H](O)c1ccc(F)cc1)c1ccccc1OC	192931586	JBRIISIKODGLLG-DLBZAZTESA-N	303.377	3.609	0	50	DHAA	
CS(=O)(=O)Cc1nc(-c2csc3ccccc23)cs1	194362868	AGVPEEPBTQHFNX-UHFFFAOYSA-N	309.437	3.569	0	50	DHAA	
C[C@H](CN(C)C(=O)N[C@@H]1CCC[C@@H](C2CC2)C1)c1nccs1	222281327	SBHQWNFSTZFLJP-BPLDGKMQSA-N	321.490	3.857	0	50	DHAA	
O=C(c1ccco1)N1N=C(c2ccco2)C[C@H]1c1ccsc1	225782804	FPBGZAAUCASQGV-ZDUSSCGKSA-N	312.350	3.926	0	50	DHAA	
CSc1ccccc1-c1cccc(C(=O)N2CCOCC2)c1	252501322	UEBGITMJNMYYBD-UHFFFAOYSA-N	313.422	3.548	0	50	DHAA	
FC(F)(F)c1cc(-c2noc(CCc3ccco3)n2)ccn1	347486843	QAJGEHTWXGZZQB-UHFFFAOYSA-N	309.247	3.529	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)c1c[nH]cc1-c1ccccc1	348825095	FETMKYMSBVCTSR-UHFFFAOYSA-N	302.337	3.810	0	50	DHAA	
CO[C@H](C)c1ccc(-c2ncc(F)c(N3CCCC3)n2)cc1	426581327	STESWEVCXGRESV-GFCCVEGCSA-N	301.365	3.590	0	50	DHAA	
Cc1ccc(F)cc1C1(c2noc(-c3ccccc3O)n2)CC1	436888967	WKWBVOSBDNOKPI-UHFFFAOYSA-N	310.328	3.970	0	50	DHAA	
O=C([C@H]1C[C@]12CCc1ccccc12)N1CC2(CC2)c2ccccc21	475957920	PDFQVAYXBAVJMQ-GCJKJVERSA-N	315.416	3.969	0	50	DHAA	
Cc1nc(CSc2ncc(-c3ccc(Cl)cc3)o2)n[nH]1	488276478	ZNRLTOTUEBZZFM-UHFFFAOYSA-N	306.778	3.714	0	50	DHAA	
Cc1cccc(-c2cccc(CNC(=O)/C=C/[C@@H]3CCOC3)c2)c1	493064877	SYWLJXDKEQAWQJ-KBOKABMXSA-N	321.420	3.871	0	50	DHAA	
C[C@H](N[C@@H](c1ccccc1F)[C@@H](C)O)c1ccc(C(F)F)nc1	658042439	DLPGIPBLLGARGG-LYOVBCGYSA-N	324.346	3.931	0	50	DHAA	
O=C1Nc2ccc(F)cc2/C1=C/c1cccc(-n2cccn2)c1	751541733	AOVUVVUJTFRHHS-YBEGLDIGSA-N	305.312	3.504	0	50	DHAA	
CN(CCOc1ccccc1)Cc1cncn1C1CCCCC1	1529152242	QRSWUZDAMJSSNH-UHFFFAOYSA-N	313.445	3.899	0	50	DHAA	
COc1nc(N[C@H]2CCC[C@H]2Cc2ccc(F)cc2)ncc1F	1704330342	HZXYHOPDXRRDOY-WFASDCNBSA-N	319.355	3.587	0	50	DHAA	
CCCc1cnc(C)nc1N1CCC[C@@]2(CCC[C@H]2OC)C1	1704343847	FYOZCUUAOKPENV-AEFFLSMTSA-N	303.450	3.523	0	50	DHAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1ccc(-c2cccnc2)cc1	1857675311	SEZQTBYXITWCQU-HBMCJLEFSA-N	322.452	3.874	0	50	DHAA	
O=C(CCC(=O)c1ccc(F)cc1)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857695142	VUDBJGNSPSUKFE-LXZKKBNFSA-N	317.404	3.731	0	50	DHAA	
CC[C@@H](CCc1cccnc1)OC(=O)/C=C/c1cscn1	2325760542	FOMBYMYRZJJGDZ-VFADXPBXSA-N	302.399	3.506	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1nnc(CC(C)(C)C)s1	249689	JDCCSJWTWSIHRV-UHFFFAOYSA-N	319.430	3.778	0	50	DHAA	
COc1ccc(C)cc1NC(=O)c1cccc(OC(F)F)c1	374204	MEUUOWKJCPRJQV-UHFFFAOYSA-N	307.296	3.857	0	50	DHAA	
Cc1ccc(NC(=O)NCC(C)C)cc1NC(=O)NCC(C)C	397020	VJBKKMKOBWSYDH-UHFFFAOYSA-N	320.437	3.550	0	50	DHAA	
COc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1OC	483231	NOVPSZISYIKBIY-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccccc1	1054021	KUJDYAUOTPUXJR-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3)c2c1	1061248	FWSHPXOIDGABMX-UHFFFAOYSA-N	309.369	3.541	0	50	DHAA	biogenic
CSc1cccc(NC(=O)CSc2nc(C)cc(C)n2)c1	2881924	PIMGLEBOTCEXRH-UHFFFAOYSA-N	319.455	3.546	0	50	DHAA	
O=C(CC1CCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12459167	LKESMAAVRLRSPF-QGZVFWFLSA-N	304.409	3.809	0	50	DHAA	
c1cc(-c2nc3cc4c(cc3cc2CNC2CC2)OCO4)cs1	14986536	ITEKBIJQQHKHLM-UHFFFAOYSA-N	324.405	3.944	0	50	DHAA	
Cc1ccsc1C(=O)[C@H]1CCCN(C2CCSCC2)C1	15073094	OEUUCHHEQKQUJC-ZDUSSCGKSA-N	309.500	3.847	0	50	DHAA	
C[C@H]1Cc2ccccc2N1C(=S)Nc1ccc2nccnc2c1	15684703	WNQDFHAOXVJMLK-LBPRGKRZSA-N	320.421	3.778	0	50	DHAA	
Cc1cccc(CN2CCC(C(=O)Nc3ccccc3)CC2)c1	16607103	HUUWCCZDTRAHOY-UHFFFAOYSA-N	308.425	3.846	0	50	DHAA	
CCc1ccc([C@H]2CC(=O)Nc3c2c(-c2ccccc2)nn3C)o1	65403288	LWMAFXHKJBHBGO-CQSZACIVSA-N	321.380	3.717	0	50	DHAA	
Cc1ccc(-c2nccn2Cc2nncn2C2CCCCC2)o1	71498448	VENOPRDDAPBDOK-UHFFFAOYSA-N	311.389	3.597	0	50	DHAA	
C[C@H](NCC[C@@H](C)[S@](C)=O)c1cc2cc(Cl)ccc2o1	170065683	RZYBPQYEYUABPM-NLQQUQSOSA-N	313.850	3.894	0	50	DHAA	
CN1CCCC[C@H]1CCC(=O)N[C@@H](c1ccccc1)C1CC1	170614568	ODZOATBUMWMBEV-HKUYNNGSSA-N	300.446	3.518	0	50	DHAA	
CC(C)(C(=O)Nc1ccncc1F)c1ccc(Cl)cc1F	189109421	HLXKGSJNVWWESJ-UHFFFAOYSA-N	310.731	3.930	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccc(NC(=O)C(F)F)cc1	194015395	NRBAONJRLBTJRX-UHFFFAOYSA-N	305.284	3.534	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)CCc2ccc(F)cc2)c(C)s1	223404120	RQXQLRUVNPBKEU-JTQLQIEISA-N	306.406	3.709	0	50	DHAA	
OCc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1	253417860	QHRSZHSIHIHYRL-UHFFFAOYSA-N	319.364	3.523	0	50	DHAA	
CC(C)n1ccc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)n1	280658552	CYCSGOIAAAUEER-HNNXBMFYSA-N	316.380	3.972	0	50	DHAA	
C1=C(c2ccccc2)C[C@H]2CC[C@H]1N2Cc1noc(C2CC2)n1	282010048	JLPJXGXJCHIOSI-IAGOWNOFSA-N	307.397	3.767	0	50	DHAA	
COc1ccccc1[C@@H]1CCN(Cc2cc(C(C)(C)C)on2)C1	289771412	KLQQKXXKWYRFEV-CQSZACIVSA-N	314.429	3.970	0	50	DHAA	
O=C(C[C@H]1CCOC1)NCCC(c1ccccc1)c1ccccc1	426551281	MTWBOHYURKPTTK-QGZVFWFLSA-N	323.436	3.751	0	50	DHAA	
Fc1ccc(-c2ccc(NCC[C@H]3CCCOC3)nn2)cc1	534670921	IPEANOAOBKIEPY-CYBMUJFWSA-N	301.365	3.511	0	50	DHAA	
O=C(c1ccnc(C2CC2)n1)N1CCCCC[C@@H]1c1ccncc1	601639898	MQXHOIHCLAKNHZ-QGZVFWFLSA-N	322.412	3.507	0	50	DHAA	
Cc1ccc(CNC[C@@H]2CCCO[C@H]2c2cc[nH]n2)cc1Cl	643819699	SPYFBSJSIMYUGD-WMLDXEAASA-N	319.836	3.629	0	50	DHAA	
C[C@@H](N[C@H](CO)c1cccc(F)c1)c1ccc(C(F)F)nc1	657918969	WEQSHSWFDMLZOQ-MEBBXXQBSA-N	310.319	3.543	0	50	DHAA	
C[C@@H](CN(C)Cc1ccc(-c2cccnc2)cc1)CN1CCCC1	1506397293	REKAFEOJPVABHF-SFHVURJKSA-N	323.484	3.912	0	50	DHAA	
CC1=CC2(CCN(C(=O)c3cc(Cl)ccc3F)CC2)OCC1	1704302620	AKIHKSVQXPEFAN-UHFFFAOYSA-N	323.795	3.821	0	50	DHAA	
OC1([C@H]2CCCN(Cc3ccc4c(c3)Cc3ccccc3-4)C2)CC1	1772816095	HUHZBPQKZQBBMM-IBGZPJMESA-N	319.448	3.995	0	50	DHAA	
c1ccc(C2(c3csc(-c4cccnc4)n3)CCNCC2)cc1	2356161579	APOBYNKVIXCYHG-UHFFFAOYSA-N	321.449	3.875	0	50	DHAA	
O=C1C(Cl)=C(Cl)C(=O)N1c1cc(Cl)ccc1Cl	114958	BJJVGWHOMZWXDZ-UHFFFAOYSA-N	310.951	3.556	0	50	DHAA	
COc1ccc(Cc2nc(-c3ccc(C)cc3)no2)cc1OC	203230	QBRLEODNVYEHCA-UHFFFAOYSA-N	310.353	3.653	0	50	DHAA	
O=C1c2cc(Cl)c(Cl)cc2C(=O)N1Cc1ccccc1	332926	CIRKALJOEHGWEX-UHFFFAOYSA-N	306.148	3.790	0	50	DHAA	
Cc1ccc(OCC(=O)NCc2ccc(Cl)cc2)c(C)c1	577636	CYIJPCAZSFSNHQ-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
COc1cc2c(cc1NC(=O)[C@@H]1CCCO1)oc1ccccc12	1055034	SLVHSSYJYBEKCJ-HNNXBMFYSA-N	311.337	3.712	0	50	DHAA	
CCCCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C	2229105	AAQJQBSEKHHNME-UHFFFAOYSA-N	308.385	3.858	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(Cc2ccc(C(=O)O)cc2)CC1	2391767	WXZKWAQGBFLWDT-UHFFFAOYSA-N	319.401	3.574	0	50	DHAA	in-vitro
CCOc1ccccc1NC(=O)CCC(=O)c1ccc(F)cc1	2976000	LMGRYTRYVYYIPB-UHFFFAOYSA-N	315.344	3.826	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(CCOc2ccc(Br)cc2)C1	4906508	ASINSSNRTKKCSK-BETUJISGSA-N	312.251	3.806	0	50	DHAA	
C[C@@H]1C[n+]2c(cc(-c3ccccc3)cc2-c2ccccc2)C(=O)O1	5370009	YYCUVDFUUFENHV-OAHLLOKOSA-N	316.380	3.867	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@H]1CCCN(Cc2ccncc2)C1	11665203	NJNNFUOOIKBBAI-INIZCTEOSA-N	314.816	3.830	0	50	DHAA	
COC(=O)c1cc(C(C)C)sc1NC(=O)c1c(C)noc1C	13327002	ARFCCVKXXGJZJL-UHFFFAOYSA-N	322.386	3.515	0	50	DHAA	
Clc1ccc([C@@H](c2ccccc2)N2CCNCC2)cc1Cl	19850794	AFLCHFBMURFMJS-QGZVFWFLSA-N	321.251	3.988	0	50	DHAA	in-vitro
CN(C)c1ncc(CN2CCC(Cc3ccccc3)CC2)s1	20912131	VYCMDWNNWRLSBF-UHFFFAOYSA-N	315.486	3.664	0	50	DHAA	
COc1ccc(C[C@H](C)Nc2ccc(OC)cc2OC)cc1	23282727	RMPNXEPCRSSQSR-ZDUSSCGKSA-N	301.386	3.756	0	50	DHAA	
CC[C@H](Nc1nccc(-c2cn(C)nc2C)n1)c1ccccc1	48121753	BAJYMVWSAZGSQB-INIZCTEOSA-N	307.401	3.749	0	50	DHAA	
Clc1ccc(CN2CCC(CCn3cccn3)CC2)s1	65424658	ZCOAKSIGHXZGST-UHFFFAOYSA-N	309.866	3.900	0	50	DHAA	
Cc1cnccc1-c1cc(NCc2cccnc2)nc2[nH]ccc12	72425111	CLBHVSKHWDYYAA-UHFFFAOYSA-N	315.380	3.940	0	50	DHAA	
CCCc1nc(C(=O)N2CCC[C@@H]2c2c(C)noc2C)cs1	91651080	LUMIWIXZTLTEKN-CYBMUJFWSA-N	319.430	3.678	0	50	DHAA	
O=C(c1cc2c(s1)CCCCC2)N1CCC[C@@]2(CCOC2)C1	92099028	NNLMJXJSOFXRRH-GOSISDBHSA-N	319.470	3.660	0	50	DHAA	
Cc1ccc(NC(=O)N[C@@H](C)Cc2cnccn2)cc1C(C)C	96133779	ABJMZIWYRSQMTN-AWEZNQCLSA-N	312.417	3.661	0	50	DHAA	
C[C@@H]1CC(C(=O)NCc2ncc(-c3ccccc3)[nH]2)C[C@@H](C)C1	183499598	YAKLBAGCLKUPPR-KBPBESRZSA-N	311.429	3.765	0	50	DHAA	
C[C@H]1CCCN(C(=O)Nc2ncc(Cc3ccccc3)s2)C1	192734192	QRNKGTVZBAGWNY-ZDUSSCGKSA-N	315.442	3.998	0	50	DHAA	
c1cc([C@H]2CCCO2)sc1CN1CCOC2(CCCC2)C1	215252397	XORCUHVUNJKPFI-OAHLLOKOSA-N	307.459	3.745	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1cnc(C2CCCCC2)nc1	216102631	ZFTRGRSESPCQGR-UHFFFAOYSA-N	314.433	3.761	0	50	DHAA	
CCc1nc([C@@H](C)NC(=O)Nc2ccc(SC)cn2)cs1	225576961	QKONFZYFWKIKRK-SECBINFHSA-N	322.459	3.705	0	50	DHAA	
CC(C)c1cnc(S[C@@H](C)c2nnnn2C2CC2)n1C1CC1	225624141	GCMMMOKWMWZPPQ-JTQLQIEISA-N	318.450	3.516	0	50	DHAA	
CC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)c1nccc2ccccc12	230161666	KSPSFWLBFAAXQS-DJIMGWMZSA-N	311.381	3.595	0	50	DHAA	
CC(C)c1ccc([C@H](C)CC(=O)N2CC[C@@H](N)C[C@@H]2C)cc1	236746925	WGXXMXXWNMRZPI-RVKKMQEKSA-N	302.462	3.642	0	50	DHAA	
CN(C(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc(-c2ccccc2)nn1	245992330	GPGOYNOZMDTPCO-HWWDLCQESA-N	307.397	3.543	0	50	DHAA	
CSc1ncccc1C(=O)N[C@@H]1CC[C@H]2CCCC[C@H]2C1	247522366	LYMFDKQGHGCBEN-HZSPNIEDSA-N	304.459	3.892	0	50	DHAA	
C[C@@](O)(CNCc1cnc(-c2ccccc2)s1)c1ccccc1	304135133	XLMJUDYQEUJGLS-LJQANCHMSA-N	324.449	3.807	0	50	DHAA	
CCOCCOc1c(Cl)cccc1NCc1cnoc1C	328593735	CKOKVMHLMVKKAF-UHFFFAOYSA-N	310.781	3.664	0	50	DHAA	
CO[C@@H](C)c1ccc(-c2ncc(F)c(N3CCCC3)n2)cc1	426581328	STESWEVCXGRESV-LBPRGKRZSA-N	301.365	3.590	0	50	DHAA	
CSc1cccc(CNCCCn2ccnc2C(C)C)c1	952976302	KBXADJKNBODXPL-UHFFFAOYSA-N	303.475	3.908	0	50	DHAA	
Cc1nc2cc(-c3ccc(C(=O)N4CCCC4)cn3)ccc2s1	1243938165	BQGNGNTYRCNTEP-UHFFFAOYSA-N	323.421	3.903	0	50	DHAA	
C[C@H]1CCN(C(=O)NCCc2cccc(Cl)c2)CC1(C)C	1675363447	LLXGKKISTBEUMA-ZDUSSCGKSA-N	308.853	3.960	0	50	DHAA	
O=C(Cc1ccc2ccccc2c1)N1CCC[C@]2(CCC[C@H]2O)C1	1704343785	NMORIXSPXQIUOS-TZIWHRDSSA-N	323.436	3.536	0	50	DHAA	
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1[nH]cc2c1CCCC2	1875339005	SMSYGHRADIZSPO-UHFFFAOYSA-N	306.369	3.536	0	50	DHAA	
CN(C)C(=O)c1ccc(Nc2cccc(Cl)c2Cl)nc1	2356153120	SFBARSXKOYBNIA-UHFFFAOYSA-N	310.184	3.834	0	50	DHAA	
O=C(Nc1ccc(OCc2ccccc2)cc1)c1cccnc1	272874	JRXCUUSMADTAEP-UHFFFAOYSA-N	304.349	3.913	0	50	DHAA	
C[C@@H](NC(=O)c1ccccc1)c1ccc(Br)cc1	295660	JUZJTECMEVYXOJ-LLVKDONJSA-N	304.187	3.940	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1	423598	VNPPUTZKLSJHPL-UHFFFAOYSA-N	312.300	3.742	0	50	DHAA	
O=C(NC1CCCC1)C1CCN(Cc2cccc(Cl)c2)CC1	455472	DKGAXVJVGNEGLS-UHFFFAOYSA-N	320.864	3.611	0	50	DHAA	
COc1cc(NC(=O)c2cc(Cl)ccc2OC)cc(OC)c1	617465	GOIVCKVLIWWVBG-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
COc1ccc(CCNC(=O)c2ccc(C)c(Cl)c2)cc1	858450	YOFBGZGIWSBOTO-UHFFFAOYSA-N	303.789	3.630	0	50	DHAA	
CC(C)(C)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1	859752	WRHZAXORGLUOAO-UHFFFAOYSA-N	309.822	3.670	0	50	DHAA	
CCN(CC)CCOC(=O)[C@H](c1cccs1)[C@@H]1C=CCC1	2039596	PAQHBGYZMGCRMG-ZBFHGGJFSA-N	307.459	3.683	0	50	DHAA	
CCOc1ccccc1CN1CCC(N2CCCCC2)CC1	4986401	WDLPIOPUROAXNB-UHFFFAOYSA-N	302.462	3.536	0	50	DHAA	
COC(=O)c1ccc(Cn2c(C)c(C=O)c3ccccc32)cc1	4998572	GFRDXSLSPFRBIA-UHFFFAOYSA-N	307.349	3.597	0	50	DHAA	
O=C(C[C@H]1CC(=O)Oc2ccccc21)Nc1ccc(Cl)cc1	5078291	VSVKPAQMQAMDTM-NSHDSACASA-N	315.756	3.762	0	50	DHAA	
Cc1ccc2c(c1)c1nnc(S)nc1n2Cc1ccccc1	5926733	LXZGUUXGAONCOD-UHFFFAOYSA-N	306.394	3.625	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)N1CC(O)=Nc2ccccc21	9067009	XLPKGEPEUAFPIU-UHFFFAOYSA-N	301.733	3.980	0	50	DHAA	
CCOc1c(Cl)cc(CNC[C@@H]2CCCO2)cc1Cl	10474500	RKRFXVCBJPNMJU-NSHDSACASA-N	304.217	3.661	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cn1	12380840	CRGGNUZXKLKWIA-VIFPVBQESA-N	311.168	3.794	0	50	DHAA	
O=C(C[C@H](c1cccc(O)c1)c1ccccc1Cl)NC1CC1	15067334	HSUADIISQDMVSI-MRXNPFEDSA-N	315.800	3.846	0	50	DHAA	
CN(CCc1ccccc1)[C@@H]1CCCN(Cc2cccs2)C1	20454143	IUDYAGVDTBBDIU-GOSISDBHSA-N	314.498	3.887	0	50	DHAA	
Cc1cc(C(=O)N(C/C=C/c2ccccc2)CC(C)C)nc(C)n1	55370935	HQPDLFNAIZVXPT-DHZHZOJOSA-N	323.440	3.905	0	50	DHAA	
Cc1nc2ncccc2cc1C(=O)Nc1ccnn1[C@H](C)C(C)C	55414602	NEUCPFXYVGPTMI-CYBMUJFWSA-N	323.400	3.604	0	50	DHAA	
Fc1cccc(F)c1Cn1ccnc1-c1cccc2c1OCO2	65469089	YXSFKQSMYNKNMQ-UHFFFAOYSA-N	314.291	3.605	0	50	DHAA	
CCNC(=O)c1ccccc1-c1cc2ccccc2nc1OC	67894604	DEENTCXSDOIGLO-UHFFFAOYSA-N	306.365	3.660	0	50	DHAA	
CCCn1cc(C(=O)N(C)[C@@H](C)c2cc3ccccc3[nH]2)c(C)n1	91665498	UYPSJZGQFVGKFT-AWEZNQCLSA-N	324.428	3.916	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(Cc2cnc(C)cn2)C1	91965305	XULCSWOTTKJTLY-GOSISDBHSA-N	301.434	3.660	0	50	DHAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2c[nH]c(=O)c3ccccc23)C1	97813882	OTFLFYYAZHSMCX-ZUOKHONESA-N	324.424	3.569	0	50	DHAA	
O=C(Nc1cccc(Br)c1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	101597487	RRTYUZZLOYHJFR-VDUILEQBSA-N	306.203	3.680	0	50	DHAA	
Cc1cc2cc(CN[C@@H](Cc3ccccc3)C(=O)O)oc2cc1C	170090810	LBUYTUSYMAQIKM-SFHVURJKSA-N	323.392	3.835	0	50	DHAA	
COCC[C@H]1CCCCN(CCCOc2ccccc2C)C1	170597099	KIUQRTOHXBMCGH-GOSISDBHSA-N	305.462	3.903	0	50	DHAA	
CCc1nnc(CN(C)Cc2ccc([C@@H]3CCCCO3)s2)o1	215386026	TVJREMGXHZBZEW-ZDUSSCGKSA-N	321.446	3.567	0	50	DHAA	
CC(C)c1noc([C@@H](C)NC(=O)CCCCc2ccccc2)n1	220146596	VDMZZPXIFSYJQL-CQSZACIVSA-N	315.417	3.783	0	50	DHAA	
COC(=O)[C@H]1C[C@H](C)CCN1Cc1cnc(C2CCCC2)s1	225328762	BFDKRZJDXGFICX-IUODEOHRSA-N	322.474	3.574	0	50	DHAA	
Cc1nccc([C@@H](C)NCCc2c[nH]c3cc(Cl)ccc23)n1	225632743	WEAURNHMRPWMQU-LLVKDONJSA-N	314.820	3.813	0	50	DHAA	
COC(=O)c1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1	247860887	VXMJFDBAYLKALZ-XOKHGSTOSA-N	315.413	3.562	0	50	DHAA	
CSCC1CCN(C(=O)Nc2ccnn2CCC(C)C)CC1	299794991	LWXOJCWOGYMPJO-UHFFFAOYSA-N	324.494	3.536	0	50	DHAA	
CCOCc1nc(C)c(C(=O)N2CC3(CCC3)[C@@H]2C(C)C)s1	451951839	DLZSKXFVMNUOBY-HNNXBMFYSA-N	322.474	3.639	0	50	DHAA	
CCCC[C@@H](NC(=O)CNc1ccc(F)cc1)c1cccnc1	534653240	FQBTUUCQDIDHGY-QGZVFWFLSA-N	315.392	3.680	0	50	DHAA	
C[C@@H](C(=O)Nc1cccc(NC2CCCC2)c1)c1cnccn1	912831675	QYGYEAMVBMYVTI-CYBMUJFWSA-N	310.401	3.573	0	50	DHAA	
CO[C@H](C(=O)Nc1ccc(C)nc1)c1ccccc1C(F)(F)F	934960390	OCQKETXOUQPJJG-AWEZNQCLSA-N	324.302	3.735	0	50	DHAA	
CC(=O)c1cc(CC(=O)N(C)C/C=C/c2ccccc2)cs1	952969877	KJNJFMPARAGQIJ-RMKNXTFCSA-N	313.422	3.665	0	50	DHAA	
COCC1(NC(=O)[C@H](C)Sc2ccc(C)cc2)CCCC1	952979412	OAGLNDRRYNQFBZ-AWEZNQCLSA-N	307.459	3.551	0	50	DHAA	
Fc1cccc2ccc(-c3nccn3CC[C@@H]3CCCCN3)nc12	1857689101	DRGJKUBNLQYXJS-HNNXBMFYSA-N	324.403	3.770	0	50	DHAA	
Cc1ccncc1/C=C/c1nc([C@@H]2CCS[C@@H](C)C2)no1	2325783702	VMMLETWJFJODNN-HORCIZIBSA-N	301.415	3.943	0	50	DHAA	
O=C(Nc1cccc2c1CNC2)c1cncc2c(Cl)cccc12	2325859842	MPNSUKJHHDXMTI-UHFFFAOYSA-N	323.783	3.744	0	50	DHAA	
Cc1c(O[C@@H](C)C(=O)O)ccc2c(-c3ccccc3)cc(=O)oc12	44636	UJGVKTUGTHSXJA-LBPRGKRZSA-N	324.332	3.620	0	50	DHAA	biogenic
CCCn1c([C@H](O)c2ccc(N(C)C)cc2)nc2ccccc21	198080	DJUPNKRWPHFQBZ-GOSISDBHSA-N	309.413	3.594	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1	244237	FFMRPOSNJLCIBB-UHFFFAOYSA-N	309.243	3.656	0	50	DHAA	
O=c1c2c3c(sc2ncn1CCc1ccccc1)CCCC3	306190	GMZRIMFXBUTVTH-UHFFFAOYSA-N	310.422	3.580	0	50	DHAA	
CCc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1	361268	ALWXERAGLBNAGO-UHFFFAOYSA-N	302.374	3.515	0	50	DHAA	
CCc1ccc(I)c(Br)c1	2567831	FYIQMFSUWSUHJQ-UHFFFAOYSA-N	310.960	3.616	0	50	DHAA	
CCOC(=O)COc1cccc(-c2nc3ccccc3s2)c1	2874497	VJRRZRRMDSOANN-UHFFFAOYSA-N	313.378	3.905	0	50	DHAA	
COc1cc(CNC2CC2)cc(Cl)c1OCc1cccnc1	4999726	OCQMLXJHFOWDMT-UHFFFAOYSA-N	318.804	3.575	0	50	DHAA	
O=C(NCCN1CCCCC1)Nc1cccc(Cl)c1Cl	6698648	MAEVNNAEOOHAQS-UHFFFAOYSA-N	316.232	3.601	0	50	DHAA	
Cc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1C	6714603	UNMYMHDCRBVUMQ-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
Clc1ccccc1CN1CCN(C[C@@H]2CC=CCC2)CC1	19788048	WDEUKRRXDADAJJ-MRXNPFEDSA-N	304.865	3.814	0	50	DHAA	
COc1cccc(-c2cc(C(F)(F)F)c3cnn(C)c3n2)c1	20604957	OKUYAKWSENUIGA-UHFFFAOYSA-N	307.275	3.663	0	50	DHAA	
Nc1ncccc1CN1CCC[C@H](CCc2ccc(F)cc2)C1	71551694	NERBWHXUYYEAJS-MRXNPFEDSA-N	313.420	3.648	0	50	DHAA	
FC(F)(F)CCc1ccnc(N[C@@H]2C[C@H]2c2ccccc2)n1	71707907	XXSMCMJUPVRYTF-UONOGXRCSA-N	307.319	3.940	0	50	DHAA	
OCCNc1cc(-c2cccc(Cl)c2Cl)c2cc[nH]c2n1	72454519	DXKYBNPZCVJNTB-UHFFFAOYSA-N	322.195	3.941	0	50	DHAA	
C[C@H]1CCc2sc(C(=O)N3CC(c4cccnc4)C3)cc2C1	91665522	BWVSUUSSTNCUCD-LBPRGKRZSA-N	312.438	3.508	0	50	DHAA	
CCCCN(Cc1cccnc1)c1nc2c(s1)c(C)nn2C	96136222	HNZJRIHYOMBOBL-UHFFFAOYSA-N	315.446	3.540	0	50	DHAA	
Cc1ccccc1NC(=S)/N=c1\sc2c(n1C)CCCC2	106084429	XGRYCLDAMSOTLI-VLGSPTGOSA-N	317.483	3.572	0	50	DHAA	
O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1	149303578	QBZXYZQVZOKZRX-UHFFFAOYSA-N	311.193	3.844	0	50	DHAA	
O=C(C1CCC(c2ccccc2)CC1)N1CCOc2ccncc21	174902094	ZFCVZHOVGVYWDO-UHFFFAOYSA-N	322.408	3.781	0	50	DHAA	
COc1ccc(CNCCOc2c(C)cccc2Cl)cc1F	200523669	QZTZMFUBTOXECF-UHFFFAOYSA-N	323.795	3.965	0	50	DHAA	
Cc1ccc(OCc2ccccc2)c(NC(=O)[C@@H]2CCOC2)c1	252501300	UDPAWCARUMTXFN-MRXNPFEDSA-N	311.381	3.549	0	50	DHAA	
C[C@@H]1C(=O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]21	257355999	FBSPYDKHZVACEY-TVFIUFHYSA-N	308.425	3.702	0	50	DHAA	
Cc1nc(C(=O)N2CCC[C@H](C)c3ccccc32)ccc1C(=O)O	263374433	ZWWQFFJNVSAUFR-LBPRGKRZSA-N	324.380	3.632	0	50	DHAA	
Clc1ccc([C@@H]2CN(Cc3ncc(C4CC4)o3)CCO2)cc1	270624994	PNFJSOWZLIBUBL-INIZCTEOSA-N	318.804	3.779	0	50	DHAA	
CC[C@H](NCc1cn(-c2cccc(F)c2)nc1C)c1ccncc1	414360891	RMQUMFZEYRGPMM-IBGZPJMESA-N	324.403	3.956	0	50	DHAA	
C[C@@H](c1cccc(-c2nc(C(F)(F)F)nn2C)c1)N1CCCC1	426388574	UMWPQJVMWJNFKA-NSHDSACASA-N	324.350	3.658	0	50	DHAA	
O=C(C1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C1	633811743	QILYXPFHDNOEIK-UHFFFAOYSA-N	311.347	3.981	0	50	DHAA	
COc1ccc(Cl)cc1-c1ccc(N2CCOCC2)cc1	952966134	IEDBUIVAFPKZER-UHFFFAOYSA-N	303.789	3.852	0	50	DHAA	
CCc1ccc(CN[C@@H]2CCCN(Cc3cccs3)C2)o1	1506398700	REWZYASXIXEWFE-CQSZACIVSA-N	304.459	3.658	0	50	DHAA	
CC(C)c1nc(CCN[C@H]2CCN(c3ccccc3)C2)cs1	1506419590	GAFXNXQAACVKPY-HNNXBMFYSA-N	315.486	3.678	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2ccccc2F)C[C@@H](C2CC2)O1	1616128071	WBOQLHXEMZOGER-YOEHRIQHSA-N	305.393	3.636	0	50	DHAA	
Cc1ncn(Cc2cccc(Nc3ncncc3Cl)c2)c1C	2325738684	BQIPUJYFWNDNPW-UHFFFAOYSA-N	313.792	3.735	0	50	DHAA	
Cc1nc(-c2cncs2)sc1C(=O)Nc1ccccc1	2325854819	WMMLCLXKFNQWBB-UHFFFAOYSA-N	301.396	3.827	0	50	DHAA	
COc1ccc(CN2CCN(c3ccccc3C)CC2)c(C)c1C	240757	XXLQQKQCGLZZQT-UHFFFAOYSA-N	324.468	3.943	0	50	DHAA	
COC(=O)c1cn(CCOc2ccc(C)cc2)c2ccccc12	555745	GZFPXVWYSFEGTR-UHFFFAOYSA-N	309.365	3.815	0	50	DHAA	
O[C@](c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl	4099015	SAPGTCDSBGMXCD-QGZVFWFLSA-N	314.747	3.553	0	50	DHAA	biogenic,in-vitro
CCOc1c(CNCCc2c[nH]c3ccccc23)cccc1OC	5019966	VPTIWLFVVGUFLJ-UHFFFAOYSA-N	324.424	3.908	0	50	DHAA	
CCCN1CCN(C(=S)Nc2ccc([C@H](C)CC)cc2)CC1	5041631	DSMBFUCEHVPFHH-OAHLLOKOSA-N	319.518	3.925	0	50	DHAA	
C[C@H](c1cccc(-n2cccc2)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O	6275526	OWWHQQGTQBLTHI-OLMNPRSZSA-N	322.408	3.714	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)CNC(=O)c1cccs1	6690951	JQVBEHGMBZPRCY-UHFFFAOYSA-N	316.426	3.548	0	50	DHAA	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccccc1N	8700968	PJICXVCMEYAGPF-UHFFFAOYSA-N	308.378	3.945	0	50	DHAA	
CCCOc1ccccc1Nc1nc(-c2ccccc2)cc(=O)[nH]1	8844085	LULCWEFAVTTZHY-UHFFFAOYSA-N	321.380	3.969	0	50	DHAA	
Clc1c(OCCCN2CCOCC2)ccc2ccccc12	20639401	ANEKOQUGHACQKW-UHFFFAOYSA-N	305.805	3.594	0	50	DHAA	
Cc1noc(C)c1CN(C)C(=O)CCCc1ccc(Cl)cc1	52640518	ZGYACFZDAMRWEI-UHFFFAOYSA-N	320.820	3.926	0	50	DHAA	
c1ccc(CCN2CCC(Cn3ccnc3C3CC3)CC2)cc1	71575591	IUFQWYFDBPIDMG-UHFFFAOYSA-N	309.457	3.715	0	50	DHAA	
CS[C@H](C)CCN1CCN(Cc2ccc(Cl)cc2)CC1	72132992	HTIXTNUXTKKTKI-CQSZACIVSA-N	312.910	3.599	0	50	DHAA	
Cc1c(C(=O)NC(C)(C)C)cccc1-n1ccnc1-c1ccco1	77539995	VCDHYZAPPCTKKG-UHFFFAOYSA-N	323.396	3.969	0	50	DHAA	
CCCCN(Cc1ccncc1)C(=O)Nc1ccc(C)nc1C	96153483	YCEGBDCKSXHHSO-UHFFFAOYSA-N	312.417	3.928	0	50	DHAA	
O=C(CCCOc1ccccc1)Nc1ccc2c(O)ccnc2c1	170610105	LBORSQNGUQSDSH-UHFFFAOYSA-N	322.364	3.738	0	50	DHAA	
NC(=O)CSc1ccccc1NCc1sccc1Cl	193157733	NOJDQOFQBVOVOH-UHFFFAOYSA-N	312.847	3.591	0	50	DHAA	
Cc1n[nH]c(C)c1CN1CCCC[C@@H]1c1nc2ccccc2[nH]1	215328464	PDZPFNDRHQBTGQ-QGZVFWFLSA-N	309.417	3.630	0	50	DHAA	
CC(C)[C@@H](C(=O)N[C@H](C)CCc1ccccc1)c1cccnc1	225490495	HOSADUVULRWIBB-VQIMIIECSA-N	310.441	3.959	0	50	DHAA	
CO[C@H](CNCc1c[nH]nc1-c1cccs1)c1ccccc1	237206548	LAKOZOKHIVESSY-OAHLLOKOSA-N	313.426	3.616	0	50	DHAA	
CC(C)c1occc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@H]1O	281990033	JSQADKLNSALOLA-NUEKZKHPSA-N	305.418	3.559	0	50	DHAA	
CC(C)(C)C1CCC2(CC1)NC(=O)N(c1ccc(F)cc1)N2	334160791	MLXBDMWNDWQILI-UHFFFAOYSA-N	305.397	3.793	0	50	DHAA	
Cc1ncc(NC(=O)c2c(F)cccc2Br)s1	337274321	DAVDRVYQKWFRIQ-UHFFFAOYSA-N	315.167	3.605	0	50	DHAA	
CC(C)Oc1ccc(Cl)cc1-c1nc(-c2ncccn2)no1	348886082	KPUCVFZZJLEUDD-UHFFFAOYSA-N	316.748	3.634	0	50	DHAA	
COCC1(CNC(=O)c2ccc(-c3ccsc3)cc2)CCC1	426503706	VIMNJRRAJIGPTR-UHFFFAOYSA-N	315.438	3.962	0	50	DHAA	
Cc1cncc([C@@H](C)N[C@H](C)CCCNC(=O)OC(C)(C)C)c1	495880796	ZSWJYJXLSVADFH-HUUCEWRRSA-N	321.465	3.734	0	50	DHAA	
COc1ccccc1[C@H]1CC[C@@H](C)CN1Cc1ccnc(N)c1	664426640	WUXPFDWTRDDHOS-RHSMWYFYSA-N	311.429	3.646	0	50	DHAA	
CC[C@@H](NC[C@H](O)c1c(F)cccc1F)c1ccccc1F	779117711	RXDDQIXLNZGMQL-CVEARBPZSA-N	309.331	3.878	0	50	DHAA	
C[C@@H](CC(=O)N1CCC[C@@H](C2(C)N=N2)C1)c1ccc(F)cc1	1775997907	OYEXXTVZVKBYIX-GXTWGEPZSA-N	303.381	3.740	0	50	DHAA	
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(F)cc1F	1857678931	MNJYXIVGWFEOIK-YXJHDRRASA-N	323.383	3.661	0	50	DHAA	
CCCCc1nc(-c2nccn2C2CCOCC2)c(Cl)[nH]1	1857696471	BZITXDQQRYXKJY-UHFFFAOYSA-N	308.813	3.621	0	50	DHAA	
O=c1cc(Sc2ncn(-c3ccccc3)n2)c2ccccc2o1	2325843470	GKSVUPKLNJVCIG-UHFFFAOYSA-N	321.361	3.525	0	50	DHAA	
C[C@H](NC(=O)c1csc2nnsc12)c1cccc(Cl)c1	2325860351	DPBMNRIHZHAXCC-ZETCQYMHSA-N	323.830	3.897	0	50	DHAA	
Cc1cc(OCC(=O)NCCc2ccccc2)ccc1C(C)C	142379	KDVFWFXTKXXANW-UHFFFAOYSA-N	311.425	3.856	0	50	DHAA	
CCOC(=O)c1c(NC(C)=O)sc2c1CCc1ccccc1-2	195150	BQCVKZAGVYVHNL-UHFFFAOYSA-N	315.394	3.649	0	50	DHAA	
CC[C@@H](C)NC(=S)Nc1cnn(Cc2ccc(Cl)cc2)c1	2793833	UJGKDYCTVJFHES-LLVKDONJSA-N	322.865	3.670	0	50	DHAA	
CCCC(=O)[C@H](n1ccc2ccccc21)n1nnc2ccccc21	5308055	LRAOSLMPLOWSMS-LJQANCHMSA-N	318.380	3.802	0	50	DHAA	
O=C(Nc1cccc2ccccc12)c1ccc(-n2cnnc2)cc1	6702804	FDZDQQZJWDEKAK-UHFFFAOYSA-N	314.348	3.673	0	50	DHAA	
Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NCC1CC1	15061982	YIPSBWAGHIEONV-AWEZNQCLSA-N	302.466	3.616	0	50	DHAA	
Cc1cc(=O)[nH]c(SCCOc2c(C)ccc(C)c2Cl)n1	16362256	NOMVIIJAGSPLOZ-UHFFFAOYSA-N	324.833	3.520	0	50	DHAA	
Cc1nnsc1CN(C)C(=O)c1sc2ccccc2c1C	67491161	KLPOSBFZSIBYHP-UHFFFAOYSA-N	317.439	3.642	0	50	DHAA	
COc1cc(-c2ncccc2C(F)(F)F)cc(OC)c1OC	67515279	LRCICHUFZVIQAO-UHFFFAOYSA-N	313.275	3.793	0	50	DHAA	
COc1ccc2c(C)nc(N(C)Cc3cc(C)cc(C)n3)nc2c1	67755126	ZOVWOZXCPBIXKA-UHFFFAOYSA-N	322.412	3.595	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccc(F)cc12	79034452	MPZQIQHRSUIGMT-UHFFFAOYSA-N	306.381	3.520	0	50	DHAA	
COC(=O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1F	95100069	ZPULJNIOVULFOK-UHFFFAOYSA-N	320.320	3.666	0	50	DHAA	in-vitro
CO[C@@H](C)CNC(=O)c1cc(N[C@@H](C)C(C)C)ccc1Cl	170604404	LUZOTOWJNAHXRT-RYUDHWBXSA-N	312.841	3.561	0	50	DHAA	
O=C(NCc1ccccc1C(F)(F)F)c1cccn1C1CC1	215738422	PPAJBJYRJPNANT-UHFFFAOYSA-N	308.303	3.772	0	50	DHAA	
CC1(C)COCCN1c1nc(-c2ccccc2)nc2ccccc12	225401270	IVEUBDHLXKDXHI-UHFFFAOYSA-N	319.408	3.912	0	50	DHAA	
O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)[C@@H]1CCNC1	238121996	XJTWIYVUHZSWSL-OAHLLOKOSA-N	306.365	3.648	0	50	DHAA	
Oc1nc2ccccc2cc1CN[C@H]1CCOc2ccccc21	238168767	UVUGXSFBHDXKJZ-KRWDZBQOSA-N	306.365	3.554	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccccc2)nn1	244394396	YGQBPFKPGLLWEN-UHFFFAOYSA-N	323.783	3.727	0	50	DHAA	
C[Si](C)(C)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1S(=O)(=O)c1ccccc1	257357434	NZIQADTXMHFAPT-UGQVUOCMSA-N	306.503	3.743	0	50	DHAA	
O=C(Nc1ncc(C(F)(F)F)cc1Cl)N1CCCCC1	263640000	SDLLBDJTFUDALK-UHFFFAOYSA-N	307.703	3.772	0	50	DHAA	
CCCOc1ccc(NC(=O)Cc2cccnc2)cc1Cl	264612566	CZJDEFKZTBKUJL-UHFFFAOYSA-N	304.777	3.705	0	50	DHAA	
Cc1csc(CCCNC(=O)c2csc(C(C)C)c2)n1	299779055	RQJPGVVVKSPGEV-UHFFFAOYSA-N	308.472	3.999	0	50	DHAA	
Cc1cc(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)c(C)o1	328636533	VNIYKHYXDPYFFL-ZDUSSCGKSA-N	318.442	3.853	0	50	DHAA	
CCCc1ccc(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)cc1	516317292	PLVPSVSNULJFSO-UHFFFAOYSA-N	320.396	3.985	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2)n[nH]1	795382058	DOZIVXVORFEAAP-DLBZAZTESA-N	318.380	3.522	0	50	DHAA	
Cc1nc(C)c(CC(=O)Nc2cc(Cl)ccc2N(C)C)s1	827861850	VOTFCILVVUYFTD-UHFFFAOYSA-N	323.849	3.661	0	50	DHAA	
CC[C@@H](NC(=O)N1CCC[C@@H](OC)CC1)c1csc(C)c1	888094381	RJVPZIQGPFUHHP-HUUCEWRRSA-N	310.463	3.718	0	50	DHAA	
CC1(CCc2nc(-c3ccc(-c4ccco4)nc3O)no2)CC1	904158635	OJTXMPMTTVEMQK-UHFFFAOYSA-N	311.341	3.830	0	50	DHAA	
CCN(CC)CCOc1cccc(NC(=O)C2CCCC2)c1	1623449590	CLDPHTJLCQYOHA-UHFFFAOYSA-N	304.434	3.536	0	50	DHAA	
Cc1ncc(Cl)c(N[C@H]2CCCN(Cc3cccs3)C2)n1	1704325874	VSFNMNARVDTHQO-LBPRGKRZSA-N	322.865	3.576	0	50	DHAA	
CSCc1nnc2sc(/C=C/c3ccccc3Cl)nn12	1776111073	UHRYSUXISNLUHW-VOTSOKGWSA-N	322.846	3.873	0	50	DHAA	
C[C@H](NC(=O)c1cccc2[nH]ccc12)c1ccc2nc[nH]c2c1	1875349911	SHKPGMIOZZTFAK-NSHDSACASA-N	304.353	3.535	0	50	DHAA	
COc1ccc(CNC2C3CC4CC(C3)CC2C4)c(OC)c1C	169419	KCHCZTYTSDJGRQ-UHFFFAOYSA-N	315.457	3.927	0	50	DHAA	
CCOc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	290071	NIKRABLRHKHLDO-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
CN(C(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccccc1	1049641	SMGFONHDSCMGHG-UHFFFAOYSA-N	320.348	3.809	0	50	DHAA	
C[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1cc2ccccc2o1	6541946	IQVJZYDLJYUCLH-LBPRGKRZSA-N	323.348	3.695	0	50	DHAA	
C[C@@H](C(=O)O)N1CCC(Cc2cc(Cl)ccc2Cl)CC1	225454328	FZSAESFQZYRTES-JTQLQIEISA-N	316.228	3.721	0	50	DHAA	
CC(=O)C(Cc1cccc(F)c1)(Cc1cccc(F)c1)C(C)=O	1392905	FTBZZDVWYDIIDB-UHFFFAOYSA-N	316.347	3.914	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1occc1C	328631039	QMHIVPZXIYPWBP-GFCCVEGCSA-N	304.415	3.545	0	50	DHAA	
Cc1cc(-c2noc(-c3cc(C(C)C)nn3C)n2)ccc1F	331568182	LNYJAKVMWFHBHY-UHFFFAOYSA-N	300.337	3.708	0	50	DHAA	
CN(C[C@H]1CCCCO1)C(=O)CCCc1ccc(Cl)cc1	77406325	PKQGVFRSTHNMRK-MRXNPFEDSA-N	309.837	3.690	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)CC(=O)N1CCC[C@@H]1c1ccco1	155073433	DVPSMRBDSITYKZ-SMDDNHRTSA-N	302.374	3.742	0	50	DHAA	
CCN(CC)[C@@H](CNCc1ccc(OC)c(F)c1)c1ccco1	32581947	HHIRBQFGBLNNSV-INIZCTEOSA-N	320.408	3.600	0	50	DHAA	
CC(C)c1noc([C@@H]2CCCN2Cc2snnc2C(C)C)n1	77376262	LIJZBBSHWLFOHX-NSHDSACASA-N	321.450	3.505	0	50	DHAA	
CCc1cc2c(NCCCO)nc(-c3ccccc3)nc2s1	41090336	ZPCBLSRIWVFSLB-UHFFFAOYSA-N	313.426	3.715	0	50	DHAA	
Cc1ccc([C@@H](C)Nc2ccc(-c3nc(C4CC4)no3)cn2)cn1	19760290	LSJWAXODYVYHKU-GFCCVEGCSA-N	321.384	3.886	0	50	DHAA	
Clc1cc(-c2cccnc2Br)nc(Cl)n1	382690051	HXDGCTAJJWXXQQ-UHFFFAOYSA-N	304.962	3.608	0	50	DHAA	
Cc1ncc(C(=O)N(CC2CCCCC2)c2ccccn2)c(C)n1	182178240	XGJHFSLBYYZKDU-UHFFFAOYSA-N	324.428	3.716	0	50	DHAA	
COCC1(CNC(=O)N(C)[C@H](C)c2ccc(F)cc2)CCCC1	455554891	QRHSVBWMLVSISN-CQSZACIVSA-N	322.424	3.735	0	50	DHAA	
CC(C)OCc1cccc(-c2ccc([C@H]3CNCCO3)cc2)c1	629703359	AMKIPDWUZXXMPP-HXUWFJFHSA-N	311.425	3.940	0	50	DHAA	
O=C(CC[B-](F)(F)F)Nc1cc(Br)ccc1F	396139016	HOQLRJVWJXBIME-UHFFFAOYSA-N	312.877	3.764	0	50	DHAA	
c1ccc2c(c1)oc1c(CN3[C@H]4CC[C@@H]3[C@@H]3CNC[C@@H]34)cccc12	826814922	PZTIYCBGTNHPQY-QGFMHUBQSA-N	318.420	3.768	0	50	DHAA	
CCN(C(=O)OC(C)(C)C)c1ccc(Br)cn1	65337580	GZECTXBOVJVCNE-UHFFFAOYSA-N	301.184	3.606	0	50	DHAA	in-vitro
C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	72194096	OHIDCVTXTYVGRO-CDUCUWFYSA-N	313.197	3.894	0	50	DHAA	in-vitro
COc1cccc(CN2CCC[C@@H]2C[C@H](O)c2ccco2)c1F	192960951	GBVDIVXMYJJNND-CABCVRRESA-N	319.376	3.515	0	50	DHAA	
CC(=O)N1CC[C@]2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1	12387688	IORYGDDQGSJWQI-FQEVSTJZSA-N	314.473	3.644	0	50	DHAA	
C[C@H]1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1	13594745	LWGNUNBNWQKDPN-LBPRGKRZSA-N	305.809	3.546	0	50	DHAA	
CC(C)(C)[C@H]1CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1	225443907	BZQKFFNPAXDRNA-INIZCTEOSA-N	311.429	3.771	0	50	DHAA	
CCn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2C)cn1	454307941	XAYKARZFJIDUIG-MRXNPFEDSA-N	316.380	3.720	0	50	DHAA	
C[C@H](c1cccnc1)N1CCC(c2ccccc2C(=O)O)CC1	375368674	UANXPJNPCYSAPB-CQSZACIVSA-N	310.397	3.720	0	50	DHAA	
CCc1onc(C)c1CNC(=O)Nc1ccc(C2CCC2)cn1	931574645	OWQNCXOVLRXZTQ-UHFFFAOYSA-N	314.389	3.530	0	50	DHAA	
Cc1oc(CC(C)C)cc1C(=O)Nc1ccccc1C(=O)O	36237	OQHOMASXVKLHNW-UHFFFAOYSA-N	301.342	3.737	0	50	DHAA	
CCOC(=O)c1cc(CC)sc1NC(=O)Cc1ccccc1	149480	DUIZGDIPPCQVNM-UHFFFAOYSA-N	317.410	3.668	0	50	DHAA	
CC(=O)Oc1c(Cl)c(Cl)c(OC(C)=O)c2ccccc12	275254	SJOCCIVQSKINSZ-UHFFFAOYSA-N	313.136	3.997	0	50	DHAA	
Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1	390276	JDJDUNCKBAJQLX-UHFFFAOYSA-N	301.802	3.800	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2ccccc2C(C)C)cc1C	617729	AECRUAUUHULBEP-UHFFFAOYSA-N	319.426	3.928	0	50	DHAA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2C=O)cc1	859106	QBXHDDYVJVTGRF-UHFFFAOYSA-N	319.154	3.789	0	50	DHAA	
O=C(Cc1ccccc1)NCCSCc1ccc(Cl)cc1	2978507	FFVZZIATZBPJJZ-UHFFFAOYSA-N	319.857	3.932	0	50	DHAA	
COc1ccc(-c2n[nH]cc2Oc2ccc(F)cc2)c(O)c1	4643797	JAGDONVYCBJONL-UHFFFAOYSA-N	300.289	3.722	0	50	DHAA	
COc1ccc(C)cc1NC(=O)N1CCC[C@H]1c1cc(C)no1	47336536	DNJMYYIJNCSGGT-AWEZNQCLSA-N	315.373	3.669	0	50	DHAA	
c1ccc(N2CCN(Cc3ccnc4ccccc34)CC2)cc1	55291890	HRCITNWLOQMDGX-UHFFFAOYSA-N	303.409	3.557	0	50	DHAA	
Cc1cc(-c2nc(C3CC3)n[nH]2)c(NC(=O)C(C)(C)C)s1	67743854	IOPZBDJFZVIMSG-UHFFFAOYSA-N	304.419	3.704	0	50	DHAA	
O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl	100071888	RZBBMHDOJJOIMR-UHFFFAOYSA-N	302.786	3.761	0	50	DHAA	
CC(C)(O)[C@@H]1CCCN1Cc1csc(Nc2ccccc2)n1	119005424	YTMGJVWTVMWNPQ-HNNXBMFYSA-N	317.458	3.622	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)C1(C)CC1	129133822	XFYQVTPAORCJQT-CYBMUJFWSA-N	314.429	3.606	0	50	DHAA	
O=C1CCc2ccc(OCc3cc(F)cc4cccnc34)cc2N1	170613163	XZUWKYJLQDJVAD-UHFFFAOYSA-N	322.339	3.838	0	50	DHAA	
Cn1cc(C(=O)C(F)(F)F)c2ccc(Br)cc21	170626182	DPNIZCAXMMHNOD-UHFFFAOYSA-N	306.081	3.686	0	50	DHAA	
C[C@H]1CCCC[C@@H]1OCC(=O)Nc1ccc(N(C)C)c(Cl)c1	170626359	BHBOYBNMDSCDFH-LRDDRELGSA-N	324.852	3.940	0	50	DHAA	
O=C(c1ccsc1)N1CCCC[C@@H]1CCc1ccccn1	219567009	LUIDMSMWNQVSKL-MRXNPFEDSA-N	300.427	3.771	0	50	DHAA	
Cc1cc(C)n(-c2ccccc2CN(C)Cc2c(C)noc2C)n1	244608505	FDXRYDHKQQVOJL-UHFFFAOYSA-N	324.428	3.726	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@H](C(=O)O)c3ccccc32)sc1C	317192748	KLQYAPXJJSJWIB-ZDUSSCGKSA-N	315.394	3.584	0	50	DHAA	
CN1CC[C@@H](CN[C@H]2CCC[C@H](C3CC3)C2)[C@@H]1c1cccnc1	328627237	FXAXCCMFTIQSKQ-LEAZDLGRSA-N	313.489	3.633	0	50	DHAA	
c1cc2c(s1)CCN(Cc1cc(CN3CCCC3)cs1)C2	820414228	XNUKTBQXQHUEPR-UHFFFAOYSA-N	318.511	3.964	0	50	DHAA	
C[C@H](c1nc([C@@H]2C=CC=NC2=O)no1)c1cccc2ccccc12	2325855749	NMXHGEVDJFLLTR-LRDDRELGSA-N	317.348	3.625	0	50	DHAA	
CC[C@H](C(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1	73833	CMFOIWQBYMKZKY-LBPRGKRZSA-N	303.431	3.968	0	50	DHAA	
O=C(Nc1ccc2c(c1)COC2=O)c1ccc(Cl)c(Cl)c1	106784	VAGWMHLLUOJYAA-UHFFFAOYSA-N	322.147	3.916	0	50	DHAA	
COc1ccc([C@H]2CC(=O)Nc3c2ccc(C)c3C)cc1OC	4520703	XURIHHUFMKIFGO-OAHLLOKOSA-N	311.381	3.795	0	50	DHAA	
CCCCCOc1ccc(C(=O)Nc2nc(C)cc(C)n2)cc1	4749461	QZDHZECMUIHQBD-UHFFFAOYSA-N	313.401	3.915	0	50	DHAA	
O=C(NCCc1c[nH]c2ccccc12)c1ccc2ccccc2n1	4776281	OMZZYQMNLIVJFD-UHFFFAOYSA-N	315.376	3.689	0	50	DHAA	
COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC1	6126230	BVXBTRHFVJRYKX-UHFFFAOYSA-N	301.367	3.550	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1	6153790	FCUHGVYTVWNRON-UHFFFAOYSA-N	307.708	3.518	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCN(c3ccccc3)CC2)cs1	12382868	XUFWDTOJHWETNW-UHFFFAOYSA-N	314.454	3.834	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1	14567857	PGHQFWQKLITNPU-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CCOC(=O)c1oc2c(C)cccc2c1CNc1ccncc1	15017904	YJBVCAQUUXZKLC-UHFFFAOYSA-N	310.353	3.925	0	50	DHAA	
COc1ccc(CC[C@@H](C)NCCc2cccc(F)c2)cc1	23282927	QSKHDTKGKVYOGI-OAHLLOKOSA-N	301.405	3.988	0	50	DHAA	
CN(C)C1=C(C(=O)Nc2ccccc2)CSc2ccccc21	44122740	GYWOSLWYHZPERZ-UHFFFAOYSA-N	310.422	3.704	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)c1cc2ccccc2n1C	55167989	CVMARNHPWXMSQT-UHFFFAOYSA-N	307.397	3.626	0	50	DHAA	
COCCN(Cc1sccc1C)CC1CCN(C(C)C)CC1	55271101	FVVQDULRHPWKOO-UHFFFAOYSA-N	324.534	3.625	0	50	DHAA	
C[C@H](Sc1ccccn1)c1nc(C2CC2)nn1-c1ccccn1	65381917	QCYOLSLUZFMYPL-LBPRGKRZSA-N	323.425	3.788	0	50	DHAA	
C[C@]12CC[C@@H]3[C@@H]4CCC5(CC4=CC[C@@H]3[C@@H]1CC[C@@H]2O)OCCO5	71770598	IPFYIIYSTJLPIK-SVMUCYCZSA-N	318.457	3.663	0	50	DHAA	
O=C1C[C@@H](c2cccc(F)c2F)c2cnn(C3CCCC3)c2N1	72140617	SYOSQLGQWMEGMA-LBPRGKRZSA-N	317.339	3.751	0	50	DHAA	
CCN(CCn1cccn1)C(=O)Nc1cc(C)c(F)cc1Cl	95530531	MONKKGIDFLVPIM-UHFFFAOYSA-N	324.787	3.538	0	50	DHAA	
CC(C)c1ncc(C(=O)N(C)[C@H](C)c2ccc(F)cc2)cn1	97117054	SMCXAQILYXPAOY-GFCCVEGCSA-N	301.365	3.572	0	50	DHAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N(Cc1cccnc1)Cc1ccco1	110567805	MWEIOPKUVVZHPT-ZVZYQTTQSA-N	310.397	3.640	0	50	DHAA	
COC(=O)[C@H](N[C@H](C)c1ccc2c(c1)CCCC2)c1cccnc1	152116404	VFSAOFONXCAAQQ-AUUYWEPGSA-N	324.424	3.525	0	50	DHAA	
CN(C)c1noc(C2CCN(CC3CCC(C)(C)CC3)CC2)n1	170608688	LOUCPJVJYWPJEN-UHFFFAOYSA-N	320.481	3.531	0	50	DHAA	
C[C@H](C(=O)N1[C@@H](C)[C@H](c2ccccc2)C[C@H]1C)C1CCOCC1	178883198	CMWDEXZTDJJEQM-PASDCYSWSA-N	315.457	3.842	0	50	DHAA	
Clc1nc(Cl)c2c(n1)nc(Cl)n2Cc1ccccc1	196808241	RKGPRIMGGTXGGX-UHFFFAOYSA-N	313.575	3.835	0	50	DHAA	
C[C@H](CO)NCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	225517432	CZHYIMYRGLRRBF-SECBINFHSA-N	300.185	3.724	0	50	DHAA	
FC(F)(F)c1cc(Br)c(Br)cn1	261493964	MTIGDYQMVRKFQO-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
Cc1cc(N(C)C)nc(-c2ncc(C(F)(F)F)cc2Cl)n1	263640140	ZBQMJAJBIHUKTG-UHFFFAOYSA-N	316.714	3.585	0	50	DHAA	
O[C@H]1CCCC[C@H]1N1CCC(c2cccc3cnccc23)CC1	366828923	PLIKCPHTQFNTBE-UXHICEINSA-N	310.441	3.718	0	50	DHAA	
CC[C@@H](NCc1cn(-c2cccc(F)c2)nc1C)c1ccncc1	414360892	RMQUMFZEYRGPMM-LJQANCHMSA-N	324.403	3.956	0	50	DHAA	
OC1(CCCN[C@@H](c2ccc(F)cc2)C(F)(F)F)CCC1	888098199	CWFGINCDRUMMJK-ZDUSSCGKSA-N	305.315	3.714	0	50	DHAA	
CC(C)c1ccc([C@H](C)N2N=C(c3cnn(C)c3)CCC2=O)cc1	899360329	LKBOEEOCOBBWNO-AWEZNQCLSA-N	324.428	3.631	0	50	DHAA	
c1nc(-c2noc(-c3csc(C4CCCCC4)c3)n2)n[nH]1	901912554	JPQJTFLHTDBMQY-UHFFFAOYSA-N	301.375	3.631	0	50	DHAA	
Cc1ccc2ncc(CN3CCC[C@H]3c3ccnn3C)cc2c1	928995861	KJDVHCOUCSMQES-IBGZPJMESA-N	306.413	3.614	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)c2ccc3scnc3c2)c1	1352911798	SQEJVNDSSQDYMM-NSHDSACASA-N	312.394	3.796	0	50	DHAA	
CN1CC[C@](C)(CN(C)Cc2ccc(-c3cccnc3)cc2)C1	1506415900	RGZIJYDYSSZPIA-FQEVSTJZSA-N	309.457	3.522	0	50	DHAA	
Oc1ccc(-c2ncnc3ccccc23)cc1OC(F)(F)F	1772707103	YLNFQFLULZCEGJ-UHFFFAOYSA-N	306.243	3.901	0	50	DHAA	
Fc1cccc2ccc(-c3nccn3C[C@H]3CC3(F)F)nc12	1857696358	XEELCEUANLPNDP-LLVKDONJSA-N	303.287	3.893	0	50	DHAA	
FC(F)Oc1ccc(-c2nccn2C[C@@H]2C[C@@H]3CC[C@H]2O3)cc1	1857739111	DAVXQQZGGFXNLD-AEGPPILISA-N	320.339	3.719	0	50	DHAA	
C[C@@H](c1ccc(-c2ncc3c(ncn3C)n2)cc1)N1CCCCC1	2100545293	NIZNOKUCBNGELK-AWEZNQCLSA-N	321.428	3.577	0	50	DHAA	
Cc1nn(CCOc2ccc3ccccc3c2)c2ccncc12	2325854676	PMXBFEBWFQMKRD-UHFFFAOYSA-N	303.365	3.972	0	50	DHAA	
CC[C@@H]1Cc2c(cccc2-c2cnn(-c3ccccc3)c2)CN1	2325859370	XGKUIQAZYUNUIH-QGZVFWFLSA-N	303.409	3.964	0	50	DHAA	
CC(C)(C)c1ccc(CC[C@H]2OC[C@@H](CN3CCCC3)O2)cc1	313343	CIMCOJULBOGSHT-MOPGFXCFSA-N	317.473	3.754	0	50	DHAA	
Oc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1	426190	GCPKIGQJCIJKJP-UHFFFAOYSA-N	317.142	3.872	0	50	DHAA	
COc1cccc(OC)c1OCCCOc1ccc(C)cc1	2987046	RUHYEXJPFWULNE-UHFFFAOYSA-N	302.370	3.860	0	50	DHAA	
Cc1cc(C)cc(C[C@](O)(c2ccccc2)[C@@H](C)CN(C)C)c1	3200656	LUNIEBFSQFLIRQ-GHTZIAJQSA-N	311.469	3.931	0	50	DHAA	
CCCOC(=O)CSc1cc(C)nc2ccc(OC)cc12	6390764	YIYFLSNEXFWIOU-UHFFFAOYSA-N	305.399	3.597	0	50	DHAA	
Fc1ccc(CC[C@@H]2CCCN(Cc3ncc[nH]3)C2)c(F)c1	12316422	LXCJMCVKFDFMQQ-ZDUSSCGKSA-N	305.372	3.533	0	50	DHAA	
CCc1sc(NC(=O)c2cc(C)on2)nc1-c1ccccc1	16603687	VTSZEGXCDUVVND-UHFFFAOYSA-N	313.382	3.921	0	50	DHAA	
FC(F)(F)c1ccc([C@H](c2ccccc2)N2CCNCC2)cc1	22127440	HLMJOIZGABPANJ-KRWDZBQOSA-N	320.358	3.700	0	50	DHAA	in-vitro
CCN(CC)c1ccc(C(=O)N(C)[C@@H](C)c2cccnc2)cc1	67605719	WMJZXFYKMSJWJN-HNNXBMFYSA-N	311.429	3.761	0	50	DHAA	
Cc1ccc(OC[C@H]2CCCN(C(=O)c3cc(C)c[nH]3)C2)cc1	77506064	QJTHGVRIYSCCFO-INIZCTEOSA-N	312.413	3.563	0	50	DHAA	
O=C(Nc1ccc(OC(F)F)cc1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	96138984	XJVJIOLALPCERS-HGSJOUDDSA-N	322.355	3.798	0	50	DHAA	
COCC[C@H]1CN(Cc2ccccc2-c2ccccc2)CCO1	97594713	PRVRYSLTUUYZOX-IBGZPJMESA-N	311.425	3.591	0	50	DHAA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)Nc1c(C)cc(C)cc1Cl)C2	102858050	NKGJTHWASQMBJZ-VIKVFOODSA-N	322.836	3.846	0	50	DHAA	
COc1ccc(OC)c(CCNc2ncnc3ccc(C)cc23)c1	170591684	LJCPCNLMGXQHGP-UHFFFAOYSA-N	323.396	3.610	0	50	DHAA	
CCN(Cc1ccccc1)C(=O)NC[C@@H](C)c1nc(C)cs1	183921118	GUCGRIHNCAWHRT-CYBMUJFWSA-N	317.458	3.787	0	50	DHAA	
CSCCN(C)C(=O)c1cc(C)nc2cc(Cl)ccc12	215574786	JKDUNEXUEMLEOU-UHFFFAOYSA-N	308.834	3.632	0	50	DHAA	
Cc1nnsc1CN(C)Cc1ccc([C@H]2CCCCO2)s1	219669076	DYEAWWDMYHGXRT-CYBMUJFWSA-N	323.487	3.782	0	50	DHAA	
O=c1[nH]c([C@@H]2C[C@H]3CC[C@H]2C3)nc2sc3c(c12)CCCS3	225572000	NPQAGCHBTGNURO-ATZCPNFKSA-N	318.467	3.927	0	50	DHAA	
FC(F)n1c(CN2CCO[C@H]3CCCC[C@H]32)nc2ccccc21	230168192	UMFYDGPZFGXODT-CABCVRRESA-N	321.371	3.575	0	50	DHAA	
COc1ccc2c(c1)N(C(=O)c1occc1C(C)C)C[C@@H](C)O2	332019327	GZNNMEYRTDSXPB-GFCCVEGCSA-N	315.369	3.839	0	50	DHAA	
CC[C@@H](N[C@H](CO)Cc1ccc(F)cc1)c1ccc(F)cc1	358240015	PYNSICGQFJUPBL-ZWKOTPCHSA-N	305.368	3.609	0	50	DHAA	
O=C(N[C@H]1CC12CCCC2)c1c[nH]nc1-c1ccc(Cl)s1	430212792	PXKQHGUUBUWNCV-NSHDSACASA-N	321.833	3.854	0	50	DHAA	
COCc1cc(CN[C@H]2C[C@H](c3cccc(Cl)c3)C2)no1	459517021	AJKWGACTVOIZCL-MQMHXKEQSA-N	306.793	3.510	0	50	DHAA	
O=C(c1ccc([C@H]2CCCO2)s1)N1C[C@H]2CC=CC[C@H]2C1	952966336	JABFJRPJZOLATF-HZSPNIEDSA-N	303.427	3.638	0	50	DHAA	
Cc1nc(C)c(CN2CCOc3ccc(Cl)cc3C2)s1	1529181879	XWHPRGXLZGLNHO-UHFFFAOYSA-N	308.834	3.808	0	50	DHAA	
Fc1cc(CNc2cccc3cnccc23)ccc1-n1cncn1	1656853368	WXACZKUHSQEELC-UHFFFAOYSA-N	319.343	3.567	0	50	DHAA	
CN(CC[C@H]1COCCO1)Cc1ccc(-c2ccccc2)cc1	1775980704	HUFHPWSDEICJKE-FQEVSTJZSA-N	311.425	3.591	0	50	DHAA	
COc1nccc(-c2nc3ccc(Br)cc3[nH]2)c1F	1875290116	XIEIDTNUQBYZRO-UHFFFAOYSA-N	322.137	3.535	0	50	DHAA	
Cc1[nH]c2ccc(NC(=O)N[C@@H](C)c3csnn3)cc2c1C	1875296599	FOXAGAJXQIQVLO-JTQLQIEISA-N	315.402	3.519	0	50	DHAA	
CC(C)(C)c1cc2c(=O)n(C[C@H]3CC4CCC3CC4)ccn2n1	1875357492	JNJQUOUEJUGENF-YMAMQOFZSA-N	313.445	3.620	0	50	DHAA	
C(=C/c1ccc(OC[C@H]2C[N@]2C2CCC2)cc1)\c1ccncc1	1875381806	IJCWXIPKMFUKSR-LEFHANCXSA-N	306.409	3.868	0	50	DHAA	
COc1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1	39138	ZYTFDWMPEDJGKB-UHFFFAOYSA-N	309.724	3.505	0	50	DHAA	
Cc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1	386262	IUYYAIYFKXGKKS-UHFFFAOYSA-N	304.305	3.818	0	50	DHAA	aggregator
Cc1sc(NC(=O)c2cccnc2)c(C(=O)OC(C)C)c1C	476554	UYCHMUZVIFSFOV-UHFFFAOYSA-N	318.398	3.577	0	50	DHAA	
Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCCC3)cc2)c1	570054	RCLFLJSSFWROMF-UHFFFAOYSA-N	324.424	3.921	0	50	DHAA	
CCc1nnc(NC(=O)Cc2ccc(Cl)c(Cl)c2)s1	1056110	IASHGBRUDNIKOF-UHFFFAOYSA-N	316.213	3.589	0	50	DHAA	
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1	1403963	DAVPXPVKGGGACI-UHFFFAOYSA-N	304.415	3.625	0	50	DHAA	
O=C(Oc1ccc(Cl)cc1)C(=O)Oc1ccc(Cl)cc1	2149931	MBONTEKTGWLRLP-UHFFFAOYSA-N	311.120	3.504	0	50	DHAA	
Cc1cc(C)c2c(n1)nn1c(NCc3ccccc3)cc(C)nc21	2232302	WDQMTALRNBQXNX-UHFFFAOYSA-N	317.396	3.815	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2ccccc2Br)cc1	3909294	MTSLLHXTZOTBBJ-UHFFFAOYSA-N	318.170	3.904	0	50	DHAA	
OCc1cnc(SCc2ccccc2)n1CCc1ccccc1	4720118	XCDOLUJVZFIREZ-UHFFFAOYSA-N	324.449	3.910	0	50	DHAA	
CCCCc1n[nH]c(SCC(=O)Nc2ccccc2Cl)n1	18106302	LHNUZJPQTRACOP-UHFFFAOYSA-N	324.837	3.532	0	50	DHAA	
Cc1ccccc1-c1nn2c(-c3cc(C(C)C)n[nH]3)nnc2s1	22502104	VGSYGNLQGBYLMY-UHFFFAOYSA-N	324.413	3.675	0	50	DHAA	
CC(C)c1nc(C(=O)N(C)c2ccccc2)n(-c2ccccc2)n1	65395191	PVRQGLCNTGTGEE-UHFFFAOYSA-N	320.396	3.667	0	50	DHAA	
Cc1ccc(-c2ccccc2-c2nccn2Cc2ccncn2)o1	71714705	JXVARNPUIDPSAW-UHFFFAOYSA-N	316.364	3.957	0	50	DHAA	
COc1cccc(CC/C=C/[C@@H](O)Cc2cccc(OC)c2)c1	71770801	TUVKJETVDYINJT-YDMXYTAQSA-N	312.409	3.796	0	50	DHAA	
Cc1ccc(SCCC(=O)N(C)[C@H]2CCSC2)cc1C	162618551	POHNSFBJHBXKSN-AWEZNQCLSA-N	309.500	3.750	0	50	DHAA	
COCCOCCN[C@H]1CCCc2c(Cl)sc(Cl)c21	170669647	XYZLYVAWXRMMRM-JTQLQIEISA-N	324.273	3.685	0	50	DHAA	
Cc1cc(-c2csc(-c3ccc(N4CCCC4)nc3)n2)on1	185932067	IMDQAKZKXIXUIR-UHFFFAOYSA-N	312.398	3.769	0	50	DHAA	
O=C(CCc1ccncn1)N1CCC[C@@H]1CCC1CCCCC1	191290081	TXEBFCRIKFCBIS-GOSISDBHSA-N	315.461	3.761	0	50	DHAA	
CC(C)(C)n1cc(CNc2ccc3nc(C4CC4)oc3c2)nn1	191445053	VOJWLFHMLSWVJF-UHFFFAOYSA-N	311.389	3.664	0	50	DHAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cc2ccccc2o1	222282139	IYQACUIALQEZKZ-UHFFFAOYSA-N	311.385	3.726	0	50	DHAA	
CC1(C)[C@@H]2OCCC[C@@H]2[C@H]1OC(=O)c1nccc2ccccc12	230161673	KSPSFWLBFAAXQS-USXIJHARSA-N	311.381	3.595	0	50	DHAA	
CN(Cc1cccc(F)c1)C(=O)Nc1nc(C(C)(C)C)ns1	265324101	UGZVHDRUEHUJTE-UHFFFAOYSA-N	322.409	3.639	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2C[C@H]2c2cccnc2)n1	299751344	QLWPPQFJYIZJKO-AJNGGQMLSA-N	313.401	3.654	0	50	DHAA	
COc1c(C)cc(NC(=O)NCc2cnc(C)cc2C)cc1C	299761957	CJJYWRMIFZQGMS-UHFFFAOYSA-N	313.401	3.646	0	50	DHAA	
Cc1occc1C(=O)NCc1nc(-c2ccccc2F)cs1	373259430	IWRAVTNRLLVUJT-UHFFFAOYSA-N	316.357	3.781	0	50	DHAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1cccn1C1CC1	584899431	ZAGVYRSCGQCQKI-UHFFFAOYSA-N	311.360	3.716	0	50	DHAA	
CC[C@@H](NC(=O)N(C)Cc1c[nH]nc1C)c1ccc(C)c(C)c1	822653733	GWUVWXSFDAOULG-QGZVFWFLSA-N	314.433	3.628	0	50	DHAA	
CC(C)c1ccc2ncnc(N3CCNC4(CCCCC4)C3)c2c1	1458635577	VDMZPSPEPGTIGD-UHFFFAOYSA-N	324.472	3.866	0	50	DHAA	
CN1CCC2(CC1)C[C@H]2n1ccnc1-c1ccc2cccnc2c1	1857689989	RDQXMBMJWXCKHP-GOSISDBHSA-N	318.424	3.755	0	50	DHAA	
C[C@H](c1ccc(-c2cnc3cnccn23)cc1)N1CCCCC1	2100478187	XZSJCUCWWVQEOU-OAHLLOKOSA-N	306.413	3.943	0	50	DHAA	
Cn1c(COc2ccccc2Br)nc2ccccc21	41783	QABNJSHJWGNXLD-UHFFFAOYSA-N	317.186	3.915	0	50	DHAA	
O=C1c2ccccc2C(=O)N1CNc1ccc2ccccc2c1	274483	RXAURTPZTJUKSI-UHFFFAOYSA-N	302.333	3.505	0	50	DHAA	biogenic
COc1ccc(CNC(=O)c2c(-c3ccccc3)noc2C)cc1	339712	RABKJKDTSBNFQQ-UHFFFAOYSA-N	322.364	3.589	0	50	DHAA	
C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	450850	DHLSPWKVVBLINR-NSHDSACASA-N	317.772	3.602	0	50	DHAA	
O=C(Nc1cccc(C(=O)Nc2cccnc2)c1)c1ccccc1	465009	GUZWGJYENVJWGM-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
O=C(NCc1cccs1)c1cc(Br)cs1	1053888	ZCWJDKUOWWFDQC-UHFFFAOYSA-N	302.218	3.502	0	50	DHAA	
O=C(NC12CC3CC(CC(C3)C1)C2)OCCNC1CCCCC1	4826909	FBUWLBDDKJQKAL-UHFFFAOYSA-N	320.477	3.604	0	50	DHAA	
O=C(O)c1c(-c2ccccc2)c2oc3ccccc3c2[nH]c1=O	8578792	UDIMHEDOWCIESR-UHFFFAOYSA-N	305.289	3.640	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2ccccc2C)c1	12138318	AASKLFAHUZLDDL-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
Fc1ccc(CN2CCC[C@@]3(CCN(C4CCC4)C3)C2)cc1	12718912	YIIOVDKZNWOQQL-LJQANCHMSA-N	302.437	3.666	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2cc(C)cc(C)c2)cc1OC	13328158	YNPRKCUJVUCONX-AWEZNQCLSA-N	313.397	3.812	0	50	DHAA	
CCCCn1nc(C)c2[nH]c(-c3c(F)cccc3OC)nc21	19143565	WNTZHRHIWHRIIJ-UHFFFAOYSA-N	302.353	3.683	0	50	DHAA	
COc1ccc(CNc2ccc(Br)cc2)cc1O	19922975	JLNYUYMDYDGNCT-UHFFFAOYSA-N	308.175	3.775	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1	25372522	DAEHFYNGSSBGSS-QGZVFWFLSA-N	319.401	3.660	0	50	DHAA	in-vitro
O=C(O)c1ccc(-c2cncc(-c3ccc(C(=O)O)cc3)c2)cc1	26249851	NAHCDCCKLFXYIF-UHFFFAOYSA-N	319.316	3.812	0	50	DHAA	
C[C@@H](C(=O)N(C)Cc1ccc(-n2cccn2)cc1)c1ccccc1	72421812	XSYUTPZZYJPZFB-MRXNPFEDSA-N	319.408	3.634	0	50	DHAA	
Cc1cccc(C)c1OC[C@H](C)n1cc(-c2nccs2)nn1	95356441	GBPVQLNJYJOUHJ-ZDUSSCGKSA-N	314.414	3.658	0	50	DHAA	
c1ccc(Nc2nc(N[C@@H]3C[C@H]4CC[C@H]3C4)c3nc[nH]c3n2)cc1	101351050	SLLSODGWHDUMRG-SGMGOOAPSA-N	320.400	3.697	0	50	DHAA	in-vitro
O=C(Cc1cccnc1)Nc1ncc(C2CCCCC2)s1	272779585	HDOHOSZDIVNIAM-UHFFFAOYSA-N	301.415	3.767	0	50	DHAA	
CCc1noc(C)c1COc1cccc2c1[C@@H](O)CC(C)(C)O2	810010206	FECDSLNNJVCIJM-AWEZNQCLSA-N	317.385	3.719	0	50	DHAA	
CCc1noc(C)c1CNC(=O)c1ccc(Cl)c2occc12	820580396	ZBOWEGUGQWMUNR-UHFFFAOYSA-N	318.760	3.875	0	50	DHAA	
CCc1nc(-c2cccn2C2CC2)n(Cc2ccc(OC)cc2)n1	823562713	GSHTWEPXQCCHAC-UHFFFAOYSA-N	322.412	3.701	0	50	DHAA	
Cc1cc(F)ccc1[C@H](C)n1cc(-c2c(C)noc2C)nn1	899735443	KCTVNNOUJZJYRQ-NSHDSACASA-N	300.337	3.607	0	50	DHAA	
Cc1cc(-c2nnc3n2CCCC[C@H]3C2CCOCC2)c(C)o1	952883852	RZHDGELTJMIUIB-HNNXBMFYSA-N	315.417	3.849	0	50	DHAA	
CCSCc1nnc2sc([C@H](CC)c3ccccc3)nn12	1775972209	OKTBQVQJEPLNNP-GFCCVEGCSA-N	318.471	3.981	0	50	DHAA	
CC1(C)C[C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)CO1	1875353860	IVWHPHUGCKUCQP-JTQLQIEISA-N	301.308	3.849	0	50	DHAA	
Cc1cc2c(F)cc(-c3cccc(NS(C)(=O)=O)c3)cc2[nH]1	2325821088	AUOUXFCJKSCTQA-UHFFFAOYSA-N	318.373	3.654	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)NCc1ccccn1	30147	JONLSGHAXRDEJE-UHFFFAOYSA-N	316.404	3.920	0	50	DHAA	
O=C(NCn1c(=S)sc2ccccc21)c1ccccc1	41752	VQOYFTKRWOTSJP-UHFFFAOYSA-N	300.408	3.820	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(Cl)cc2F)c(OC)c1	375632	ZEAXPTANZNUOIL-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
O=C(NC[C@@H](O)c1ccccc1)Nc1cccc2ccccc12	405897	PJCUSCWUCXDIMV-GOSISDBHSA-N	306.365	3.695	0	50	DHAA	
O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(F)cc1)CC3	453835	DEAUCZVMTUUUJO-UHFFFAOYSA-N	317.319	3.878	0	50	DHAA	
COC(=O)c1ccc(COC(=O)c2cccc3ccccc23)cc1	471724	MTBHLFFGBLMMCO-UHFFFAOYSA-N	320.344	3.983	0	50	DHAA	
COc1c(Cl)cc(C(=O)Nc2ccc(O)cc2)cc1Cl	1064673	QUNDQXRCWCABCR-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
CC(C)NCCCOc1ccc(Cl)cc1Br	3000883	UWUNEDSBUNJFED-UHFFFAOYSA-N	306.631	3.869	0	50	DHAA	
Oc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2ccccc12	4348173	XUEIXZZGKCDNGZ-UHFFFAOYSA-N	310.193	3.858	0	50	DHAA	
C(=C/c1nn2c(-c3ccco3)nnc2s1)\c1cccs1	4538923	NQOFQJDAVNCIJU-AATRIKPKSA-N	300.368	3.678	0	50	DHAA	
N=C(N)SCc1cn(-c2ccccc2)nc1-c1cccs1	4724371	DQUXQSKHBQOLAK-UHFFFAOYSA-N	314.439	3.727	0	50	DHAA	
CCCCOc1cccc(-c2nnc(NC(=O)OC)s2)c1	5013322	CUULWOMWFZTBJU-UHFFFAOYSA-N	307.375	3.562	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)Nc1cccc2ccccc12	5705031	PIXLNUIQTHVYSI-UHFFFAOYSA-N	305.337	3.583	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=S)Nc1cccc(F)c1	6825623	WSLMCUTZSZXBKS-UHFFFAOYSA-N	324.402	3.791	0	50	DHAA	
Nc1c(C(=O)Nc2ccc(Cl)cc2)sc2ncccc12	9295557	QKRYNYLUWRPMNY-UHFFFAOYSA-N	303.774	3.784	0	50	DHAA	
CCCCc1n[nH]c2c1CN(C(=O)c1sccc1Cl)CC2	20540410	YPRBUKYSLZPOHM-UHFFFAOYSA-N	323.849	3.666	0	50	DHAA	
Cc1ccccc1CC[C@H]1CCCN(C(=O)c2cscn2)C1	20541348	FQLSRGHQBWOKSO-OAHLLOKOSA-N	314.454	3.937	0	50	DHAA	
CCCCN1CCCC[C@H]1C(=O)Nc1ccc2c(c1)CCCO2	22078720	FVMXKUBHEQLGFD-KRWDZBQOSA-N	316.445	3.605	0	50	DHAA	
CC[C@@H](C)N(Cc1cccnc1)Cc1ccc2c(c1)OCCO2	55413748	WQGMKLDHKJERBB-OAHLLOKOSA-N	312.413	3.654	0	50	DHAA	
CCSc1nc(CC(=O)Nc2ccnn2[C@H](C)CC)cs1	55414005	PFJDQMZZIJKVLC-SNVBAGLBSA-N	324.475	3.604	0	50	DHAA	
C/C(=C\c1ccccc1)c1c(-c2ccccc2)ncn1CC(N)=O	65405280	DAHGOKDMZVULKL-NTCAYCPXSA-N	317.392	3.596	0	50	DHAA	
Cc1ccc(NC(=O)NCC[C@@H]2CCCN(C(C)C)C2)cc1C	67727083	LCSAMBUXCMMUEX-KRWDZBQOSA-N	317.477	3.935	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1	71257461	NQJXCURWALTMNK-GFCCVEGCSA-N	301.390	3.677	0	50	DHAA	in-vitro
Cn1ccnc1C1CCN(Cc2c(F)cccc2Cl)CC1	91690831	DOTXINLVCCISBL-UHFFFAOYSA-N	307.800	3.592	0	50	DHAA	
C[C@]1(c2ccccc2)CCCN(C(=O)Cc2ccc(O)cc2)C1	133785121	PCINSGHUHAREFZ-FQEVSTJZSA-N	309.409	3.515	0	50	DHAA	
CC(=O)c1csc(NC(=O)c2scnc2C2CCCC2)n1	183863669	CNHOVRYERVDKIA-UHFFFAOYSA-N	321.427	3.712	0	50	DHAA	
Cc1cc(NC(=O)c2cccc(OC(F)F)c2)ccc1C(=O)O	237738938	CKOLQKBTGDIEPL-UHFFFAOYSA-N	321.279	3.547	0	50	DHAA	
Cc1ccc([C@@H](c2ccccn2)N(C)C(=O)[C@@H]2[C@H]3CCC[C@H]32)cc1	245338881	PAZSWPBPOWQZAX-CUDHKJQZSA-N	320.436	3.984	0	50	DHAA	
Cc1ccc(-c2ccc(CCC(=O)N(C)Cc3ncc[nH]3)o2)cc1	426484382	CCSHPLPRMZMVAC-UHFFFAOYSA-N	323.396	3.569	0	50	DHAA	
O=C(C[C@@H]1CCOC1)NCCC(c1ccccc1)c1ccccc1	426551280	MTWBOHYURKPTTK-KRWDZBQOSA-N	323.436	3.751	0	50	DHAA	
CCCOc1ccc([C@@H](CC)NC(=O)N2CCSCC2)cc1	534582469	NGMFQZFNDIBLNS-MRXNPFEDSA-N	322.474	3.685	0	50	DHAA	
CSC1CCN(Cc2ccc3c(c2)OCCCCO3)CC1	602724820	DVVFPVSSNXSVFK-UHFFFAOYSA-N	307.459	3.565	0	50	DHAA	
O=C(NC[C@@H]1CCC[C@@H]1c1ccccc1)c1ocnc1C(F)F	606444712	VKWNLPLBDXCTDJ-QWHCGFSZSA-N	320.339	3.926	0	50	DHAA	
C[C@]1(NC(=O)c2cccc3nc(C(F)F)[nH]c23)CC=CCC1	822492967	LGXKYAVIDFEASS-INIZCTEOSA-N	305.328	3.729	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1CNc1ccc(C2(O)COC2)cc1	894515972	WOECLPMTRQVXGQ-UHFFFAOYSA-N	315.413	3.715	0	50	DHAA	
Cc1c[nH]c(CN(C)C[C@@]2(c3ccccc3)CC2(C)C)c(C)c1=O	1506402870	KSIFJXTVSXYPTL-OAQYLSRUSA-N	324.468	3.791	0	50	DHAA	
CC1=CC2(CCN(C(=O)c3cccc4cc[nH]c34)CC2)OCC1	1704299612	RYVXCQXFYUGDNC-UHFFFAOYSA-N	310.397	3.509	0	50	DHAA	
C=CC(=O)N(Cc1c(C)noc1C)[C@H]1CCCc2sccc21	1875382201	ULWDGJAUHGAPSS-HNNXBMFYSA-N	316.426	3.945	0	50	DHAA	
Cc1cnc([C@H](C)CNCc2cnc3ccsc3c2)s1	2325735057	IAALHJHXJPMYBN-SNVBAGLBSA-N	303.456	3.955	0	50	DHAA	
COc1ccc(COC(=O)[C@@H](C)Cc2ccncc2)cc1Cl	2325779547	NJMXGKGUPWLRPL-LBPRGKRZSA-N	319.788	3.666	0	50	DHAA	
Cc1ncsc1CN1CC[C@@H](c2ccccc2)CCC1=O	2356148279	ORYBIGJDMBIZBV-HNNXBMFYSA-N	300.427	3.748	0	50	DHAA	
Cc1cc(C)cc(NC(=O)Cn2cc(C=O)c3ccccc32)c1	123539	YULWXXAVJMUUJH-UHFFFAOYSA-N	306.365	3.709	0	50	DHAA	
Clc1cc(NCc2cccs2)ccc1N1CCOCC1	211149	DKACBZOTLOOORO-UHFFFAOYSA-N	308.834	3.850	0	50	DHAA	
COc1ccccc1CNC(=O)Cc1cccc2ccccc12	299218	MIAZRBJTMHHIOZ-UHFFFAOYSA-N	305.377	3.707	0	50	DHAA	biogenic
Cc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1	468201	ZOQOZKYBIZFJGD-UHFFFAOYSA-N	313.835	3.539	0	50	DHAA	
CCC(=O)N1N=C(c2ccc(C)o2)C[C@H]1c1cccc(F)c1	613131	DIFKEAHCQKCZSJ-HNNXBMFYSA-N	300.333	3.815	0	50	DHAA	
O=C(N[C@@H]1CCCc2ccccc21)c1cc2ccccc2oc1=O	1053520	WQCVVKOVKPMWGL-QGZVFWFLSA-N	319.360	3.600	0	50	DHAA	
Cc1ccc(OC[C@@H](O)CNC2CCCC2)c(C(C)(C)C)c1	3105365	ZQAFYIPTBRQAKV-INIZCTEOSA-N	305.462	3.564	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](C(=O)O)C1	4803915	RWXGSIZUGMFQJI-KGLIPLIRSA-N	307.777	3.726	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@H]1CCCN(Cc2ccccn2)C1	12308045	COIROUODGAJQNU-HNNXBMFYSA-N	314.816	3.830	0	50	DHAA	
O=C(N[C@H]1CCCN(CC2CCCCC2)C1)c1cccs1	14963040	PCVHXUWNBGHWID-HNNXBMFYSA-N	306.475	3.523	0	50	DHAA	
Cc1ccc(-c2cc(N3CCN(C)CC3)c3ccccc3n2)cc1	25559392	OQUQTBNZZXQKSI-UHFFFAOYSA-N	317.436	3.962	0	50	DHAA	
CC1=CC[C@@](C[C@H]2CCCO2)(S(=O)(=O)c2ccccc2)CC1	39247188	YYRWTVNJWGKNPB-SJLPKXTDSA-N	320.454	3.898	0	50	DHAA	
CCN(Cc1ccc(C)o1)C(=O)[C@H](C)n1ccnc1C(C)C	65407851	UMEQRBZFXHDXPU-AWEZNQCLSA-N	303.406	3.518	0	50	DHAA	
CC[C@@H](Nc1nccc(C2CCCC2)n1)c1cn2cccnc2n1	71751615	HGNIMSRLLBDMCY-CQSZACIVSA-N	322.416	3.740	0	50	DHAA	
FC(F)(F)C(Oc1ccncc1Br)C(F)(F)F	169725522	VIOBWBODPMDLRP-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
Cc1csc2c(Nc3ccc(N4CCCC4)nc3)ncnc12	189970283	UYHCADHVNLYKAW-UHFFFAOYSA-N	311.414	3.739	0	50	DHAA	
Cc1cncc(C(=O)N2CCN(C(C)(C)C)c3ccccc32)c1	190606713	VPSMKPTYKRVZHC-UHFFFAOYSA-N	309.413	3.655	0	50	DHAA	
CCNc1cc(C)ccc1NC(=O)CCc1c(C)noc1Cl	191369138	IRQMHWFKERLWHT-UHFFFAOYSA-N	321.808	3.948	0	50	DHAA	
CCN(C(=O)c1ccc(-c2sccc2C)cc1)[C@@H](C)CCO	426388051	VHEHMTJXEDLQCD-AWEZNQCLSA-N	317.454	3.957	0	50	DHAA	
CC(C)c1ccccc1-c1cccc(C(=O)N[C@@H]2CCOC2)c1	426697629	ZGYQMCDPYKRQFA-QGZVFWFLSA-N	309.409	3.996	0	50	DHAA	
O=C(O)c1cc2cc(NC(=O)c3c(F)cccc3F)ccc2o1	439990461	FPQLVGUCTBSADW-UHFFFAOYSA-N	317.247	3.662	0	50	DHAA	
CN(Cc1nnc(C2CC2)o1)C[C@]1(c2ccccc2)CC1(C)C	670443416	TTZSXASDWRUIMZ-IBGZPJMESA-N	311.429	3.747	0	50	DHAA	
C[C@@H]1C[C@H](C(=O)N2CCC[C@@H]2c2ccncn2)CC(C)(C)C1	888100465	PWARERRSRAGGMZ-IJEWVQPXSA-N	301.434	3.603	0	50	DHAA	
CCc1ccc(CN2CCC([C@H](O)c3cccs3)CC2)nc1	952985250	ABGAIPXUHZFAMP-SFHVURJKSA-N	316.470	3.651	0	50	DHAA	
C[C@H](Nc1ncccc1Cl)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	1529187270	QUORRQUVCGUIFB-UWFQEWOQSA-N	306.837	3.867	0	50	DHAA	
Cc1nnc([C@H]2CCCN(C/C=C/c3ccc(F)cc3)[C@H]2C)o1	1775959141	IZLRQPCOOAZQRD-WXVIGYHGSA-N	315.392	3.798	0	50	DHAA	
COC[C@H](C)c1c(-c2ccccc2)ncn1C1CCC(O)CC1	1875269273	QVQLPSDVTYZEBA-OOHWJJMZSA-N	314.429	3.776	0	50	DHAA	
C[C@@H](NC(=O)c1cc(O)nc(-c2ccccc2)c1)C1CCCC1	1875337479	VUCJFHSYKFHPIQ-CYBMUJFWSA-N	310.397	3.763	0	50	DHAA	
c1ccc(COc2ccc(OC[C@@H]3C[N@]3CC3CC3)cc2)cc1	1875385437	SSZXGEJFIKDQKG-RXVVDRJESA-N	309.409	3.739	0	50	DHAA	
Oc1nc2ccccc2cc1Cn1cc(-c2ccccc2)cn1	2325821466	RHFDJFJMJXMSJY-UHFFFAOYSA-N	301.349	3.852	0	50	DHAA	
CCc1c(C)nc2ncnn2c1Nc1cccc(C2(C)CC2)c1	2325853222	IRJHRZSZFGUJEM-UHFFFAOYSA-N	307.401	3.790	0	50	DHAA	
COC(=O)CN1C(C)=Nc2ccc(C)cc2[C@@H]1c1ccccc1	179151	VWBYNUFXYIBZNI-IBGZPJMESA-N	308.381	3.623	0	50	DHAA	
CC(=O)c1ccc(OCC(=O)N(c2ccccc2)C(C)C)cc1	245816	MSQDIEJQNUZIFQ-UHFFFAOYSA-N	311.381	3.710	0	50	DHAA	
COc1ccc(-c2csc(Nc3ccccn3)n2)cc1OC	453422	IEXKLKFMQNIROW-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
O=C(Oc1cc(=O)oc2ccccc12)c1cccc(Cl)c1	463067	QGXRHHFGYTWXRR-UHFFFAOYSA-N	300.697	3.666	0	50	DHAA	
COc1cccc(C(=O)COc2ccc(Br)cc2)c1	474280	XAVBWAIKXZMGFI-UHFFFAOYSA-N	321.170	3.719	0	50	DHAA	
Cc1ccc(OCCCC(=O)Nc2ccc(N(C)C)cc2)cc1	1773420	ISGTXXANOJRXDG-UHFFFAOYSA-N	312.413	3.859	0	50	DHAA	
CCn1c2ccccc2c2cc(CN3CCC(O)CC3)ccc21	2811235	ISRJWPYLINBUPK-UHFFFAOYSA-N	308.425	3.771	0	50	DHAA	
CCOc1ccc(NC(=O)COc2ccccc2Cl)cc1	2965433	XJSVWILCQRRAQJ-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=O)OC	4749930	BPHONIRVUUYHFC-UHFFFAOYSA-N	319.382	3.694	0	50	DHAA	
CC[C@@H](C(=O)NCc1nc(-c2ccccc2)no1)c1ccccc1	6697385	BMGOULNXSKLYHT-MRXNPFEDSA-N	321.380	3.547	0	50	DHAA	
COc1cccc(-c2noc(COc3ccc(C)cc3C)n2)c1	6697606	JZSWYNSASULWML-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2csc(C)c2C)cc1OC	6726270	WYAGKQBNYDOFGN-NSHDSACASA-N	319.426	3.873	0	50	DHAA	
CCCN1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1	6741234	YNLGNWXXZCAKEF-UHFFFAOYSA-N	316.232	3.553	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@H](CCc2ccccc2F)C1	12052177	ATEUNGUSKKMCDJ-CYBMUJFWSA-N	318.417	3.767	0	50	DHAA	
CC(C)NC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1	12138250	PSJNUKDZIFVXSV-UHFFFAOYSA-N	316.788	3.731	0	50	DHAA	
COC(=O)c1c(-c2ccccc2Cl)csc1NC(C)=O	12379559	CHUBHQJNAPYQBU-UHFFFAOYSA-N	309.774	3.814	0	50	DHAA	
Cc1cc(C)cc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1	16651400	VBDAYXYQBZLDIQ-UHFFFAOYSA-N	316.445	3.527	0	50	DHAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cnc3ccccc3n2)C1	52817157	WCBRESCLYHGRKE-BFUOFWGJSA-N	309.413	3.671	0	50	DHAA	
CCCC(=O)Nc1cccc(C(=O)N(CCC)CC2CC2)c1	55413414	ZUCNDMCIBDWVAQ-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
Cc1cccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2)c1	65363917	IJDNIBTVSUDCKU-MRXNPFEDSA-N	303.365	3.655	0	50	DHAA	
COc1ccc(OC)c([C@H]2CCN(Cc3cccs3)C2)c1	65393929	UVCYZTXYDUTRBD-ZDUSSCGKSA-N	303.427	3.755	0	50	DHAA	
CC(C)C[C@H]1CN(C(=O)c2coc3ccccc23)CC[C@@]1(C)O	72136992	DTVCUSGTRHBZDG-IFXJQAMLSA-N	315.413	3.692	0	50	DHAA	
Cc1ccc(-c2nccn2-c2ccc3c(c2)N2CCN=C2S3)o1	72430352	SGILHZCKWALPCA-UHFFFAOYSA-N	322.393	3.722	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CCC[C@H](c4ncc[nH]4)C3)oc2c1	77459890	ZEQGTKYDGJDMEM-AWEZNQCLSA-N	323.396	3.793	0	50	DHAA	
Cc1cccc(NC(=O)N[C@@H]2CCCc3sc(C)nc32)c1	96180908	KBYCQTVZAWCRMG-CYBMUJFWSA-N	301.415	3.959	0	50	DHAA	
CCO[C@H]1C[C@@H](NC(=O)Nc2cscc2C)C12CCCC2	123656570	MIPIGKOXMOVCLJ-KGLIPLIRSA-N	308.447	3.916	0	50	DHAA	
Cc1cc(Cl)cc(C)c1NC(=O)COc1ccc(C#N)cc1	130781589	ADAAMECRYKGMRM-UHFFFAOYSA-N	314.772	3.846	0	50	DHAA	
FC(F)(F)C(Oc1cccc(Br)n1)C(F)(F)F	169725502	CKLXQJYUDICHJK-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
CC(C)[C@@H](NCc1ccc(-c2ccccc2)cc1F)C(=O)O	170090868	SSXKEWALKCYOCH-QGZVFWFLSA-N	301.361	3.692	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)N1CCC[C@@]2(CC=CCC2)C1	170626942	WTUXWCSSBUOUSE-RMJJICAUSA-N	318.505	3.987	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H]2C[C@@H](O)c2cccs2)c(C)o1	176225041	IETXXHXVQSCFAN-UKRRQHHQSA-N	319.426	3.686	0	50	DHAA	
C[C@H](CNC(=O)c1cc(Cl)ccc1Cl)c1nccs1	183508053	GRXYGCACVTWRJO-MRVPVSSYSA-N	315.225	3.983	0	50	DHAA	
O=C(COc1ccc2c(c1)CCC2)Nc1ccc2cc[nH]c2c1	194830490	IYLRWIAFYOKFFW-UHFFFAOYSA-N	306.365	3.674	0	50	DHAA	
Cc1nc(=O)c(Cl)c(-c2cccc([C@@H](C)N3CCCC3)c2)[nH]1	216494006	FREKTVHZHRQLPL-LLVKDONJSA-N	317.820	3.556	0	50	DHAA	
CCO[C@@H]1C[C@@H](N(C)Cc2csc(CC)n2)C12CCCC2	225384195	BSCLIKUOKSLGAP-HUUCEWRRSA-N	308.491	3.875	0	50	DHAA	
Fc1cc2c(c(CN3CCC[C@@H]4CCCC[C@H]43)c1)OCOC2	230090079	FWDWJYVLLCCLDI-SUMWQHHRSA-N	305.393	3.847	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)Cn1ncc2ccccc21	230207934	NZEOHLZMZZTVKT-PVAVHDDUSA-N	313.445	3.613	0	50	DHAA	
COCC[C@H]1CCCCN1C(=O)CCSCc1ccccc1	244601955	DUZLOMBHYDLALI-QGZVFWFLSA-N	321.486	3.728	0	50	DHAA	
COc1cccc(OCCN2CC[C@@H]2c2cccc(OC)c2)c1	244708166	KOVWHEHYJMJCOY-LJQANCHMSA-N	313.397	3.530	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@@H]1CC[C@@H](C)c2ccccc21	248445567	FCDAUMJTHQJOQR-BWACUDIHSA-N	311.429	3.885	0	50	DHAA	
CC(C)n1ccc(C(=O)N2CCSc3ccc(Cl)cc32)n1	253426004	FVTIOLRTEAHZDJ-UHFFFAOYSA-N	321.833	3.870	0	50	DHAA	
Cc1noc([C@@H]2CCCN2C(=O)Nc2cc(Cl)ccc2C)n1	285824862	WOGYRJRMRXCLGE-ZDUSSCGKSA-N	320.780	3.709	0	50	DHAA	
COc1ccc(Cl)cc1CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	294207798	IKKYFKDEDACPDU-UGFHNGPFSA-N	323.820	3.566	0	50	DHAA	
CCc1cccnc1NC(=O)[C@@H](C)[C@H]1OCCc2sccc21	295153906	CIMPTZWTLXNXKC-XHDPSFHLSA-N	316.426	3.594	0	50	DHAA	
CCC[C@H](C)n1nccc1NC(=O)N(C)C1CCSCC1	299758820	MEBSEBFGJPKHGN-LBPRGKRZSA-N	310.467	3.604	0	50	DHAA	
CC(C)(C)[C@@H]1OCC[C@H]1c1noc([C@H]2Cc3ccccc3O2)n1	333354379	BTHAPMYGIIDKHC-BPLDGKMQSA-N	314.385	3.664	0	50	DHAA	
CC[C@H](NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1	584899995	WNZCKQUZDUYYON-IBGZPJMESA-N	313.420	3.930	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCCO2)cc1)C1CC=CC1	952963258	JHVXOTJYDYQLOB-KRWDZBQOSA-N	301.386	3.539	0	50	DHAA	
CC(C)n1cnc2ccc(CNc3nc(C4CC4)ns3)cc21	1338078104	PHGIRTLHSDXGEV-UHFFFAOYSA-N	313.430	3.958	0	50	DHAA	
COc1ccc(-c2nccn2C2CCOCC2)c(Cl)c1OC	1857677334	WSFLGKQGMSYQAZ-UHFFFAOYSA-N	322.792	3.572	0	50	DHAA	
Clc1nc2ccccc2c(=NCC2(c3ccncc3)CCC2)[nH]1	1875357230	XRFVCKRXDYUFFM-UHFFFAOYSA-N	324.815	3.634	0	50	DHAA	
CSc1ncccc1NC(=O)c1sc(C(C)C)nc1C	2100534446	IPTZKYDDQRDWDX-UHFFFAOYSA-N	307.444	3.944	0	50	DHAA	
CCC[C@@H](C)CCC[C@@H](C)N[C@H]1CC[C@@H](S(C)(=O)=O)CC1	2325774005	QVQNZKUWZOINBZ-VQHPVUNQSA-N	317.539	3.927	0	50	DHAA	
Cc1ccc(CN2CCC(c3cnc[nH]3)CC2)c2ncccc12	2325788405	CWQJNCBWDNICLB-UHFFFAOYSA-N	306.413	3.646	0	50	DHAA	
O=C(NCCC12CC3CC(CC(C3)C1)C2)N[C@@H]1C2C[C@@H]3C1[C@@H]3C2	2325880019	QFVCFVPSKCRUDT-BUDHQVGTSA-N	314.473	3.547	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2ccc(OC(C)C)cc2)c1	98129	YVLBNOJYULROQU-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
CC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1	127783	PVTFFYIKUVLYOO-UHFFFAOYSA-N	302.201	3.631	0	50	DHAA	
O=S(=O)(Nc1ccccc1F)c1cccc(C(F)(F)F)c1	458917	GFQFFNGYQVJSII-UHFFFAOYSA-N	319.279	3.645	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1cc(C)ccc1C)CC(=O)N2	611909	HZXPPDMHVYOZMN-CQSZACIVSA-N	311.381	3.795	0	50	DHAA	
COc1cc(C)ccc1OCC(=O)Nc1ccc(Cl)cc1C	3510573	KOCAPQKEEFEVEY-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1	3583279	FORZSOXADAUHRZ-UHFFFAOYSA-N	301.217	3.664	0	50	DHAA	
O=C(OCc1ccccc1Cl)c1cc(=O)[nH]c2ccccc12	4978807	FKKZXNBKCVOBPM-UHFFFAOYSA-N	313.740	3.539	0	50	DHAA	
COc1ccc(Cc2noc(/C=C/c3ccccc3)n2)cc1OC	6182286	YMMVSCXUQINMGI-PKNBQFBNSA-N	322.364	3.848	0	50	DHAA	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(C(C)(C)C)on1	12380766	YGXOSQGXVRRHNF-JTQLQIEISA-N	306.337	3.517	0	50	DHAA	
Cc1ccccc1OC[C@@H](O)Cn1c(C2CC2)nc2ccccc21	16903123	PABKJZXJDDAJLH-INIZCTEOSA-N	322.408	3.662	0	50	DHAA	
CC(C)c1ccc(OCC(=O)Nc2ccc3[nH]ncc3c2)cc1	20497493	BIHYYCYMPHRGOM-UHFFFAOYSA-N	309.369	3.704	0	50	DHAA	
Cn1cc(CN(Cc2cccc(C(F)(F)F)c2)C2CC2)cn1	97506115	ONFZMXYQSSIZEO-UHFFFAOYSA-N	309.335	3.604	0	50	DHAA	
Cc1nn(C(C)C)c(C)c1CN1CC(c2nc3ccccc3[nH]2)C1	97742604	VXFFHIMLUJMBDB-UHFFFAOYSA-N	323.444	3.557	0	50	DHAA	
COc1cc(-c2noc(C3=CCCC3)n2)ccc1OC(F)F	119090212	XQVLOTMEUDHNNG-UHFFFAOYSA-N	308.284	3.914	0	50	DHAA	
CCOc1ccc(OCc2csc([C@H]3CCCO3)n2)cc1	124029358	YOXPFCNEXJKBSC-OAHLLOKOSA-N	305.399	3.972	0	50	DHAA	
CCO[C@@H]1C[C@@H](NC(=O)c2ccc3cc[nH]c3c2)C12CCCC2	174576560	UIIRSTJGXCABMX-IAGOWNOFSA-N	312.413	3.636	0	50	DHAA	
CC(C)c1ncc(CN2CCOc3ccc(Cl)cc3C2)cn1	215221255	AUUAMYVUSFEOTI-UHFFFAOYSA-N	317.820	3.648	0	50	DHAA	
Cc1cc(CN2CCC[C@@H](c3nc4c(C)cccc4[nH]3)C2)on1	215529015	OAQNOZUOTLJFCS-CQSZACIVSA-N	310.401	3.547	0	50	DHAA	
CC(C)[C@H](C(=O)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1)N1CCCC1=O	240454739	FYKFVGGDZWEHCQ-LISAXSMJSA-N	321.461	3.536	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2snnc2C(C)C)no1	244742120	OCEACCSSJXVTHP-ZDUSSCGKSA-N	306.435	3.685	0	50	DHAA	
Cc1nc(S[C@H](C)C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)oc1C	252516624	VJEBWKZLZIGUJD-JSFFLRCESA-N	322.474	3.713	0	50	DHAA	
CCn1ccnc1CNC(=O)N1CCCC2(CCCCC2)CC1	334098207	UKQRJDBVLKHOOP-UHFFFAOYSA-N	318.465	3.549	0	50	DHAA	
CCc1cc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)cc(O)n1	426548491	JMDPHOIBQRINJZ-KRWDZBQOSA-N	324.424	3.615	0	50	DHAA	
O=C(c1ccc(-c2ccncc2)cc1)N1CCC(F)(F)CC1	426602533	PVTSCAXIRXWDND-UHFFFAOYSA-N	302.324	3.620	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)NCC3CCOCC3)c2)c(C)n1	426643051	URSHLZBERXNJOI-UHFFFAOYSA-N	324.424	3.522	0	50	DHAA	
Cn1cc(CNCc2ccc(C3CC3)cc2)c(C(F)(F)F)n1	459451556	QADMWKYPVDXISI-UHFFFAOYSA-N	309.335	3.606	0	50	DHAA	
Cc1cccc2nc(CN(C)C(=O)N[C@@H](C)C3CCCC3)[nH]c12	534588322	NEHYAOBYFBJIQU-ZDUSSCGKSA-N	314.433	3.591	0	50	DHAA	
CN(Cc1cc(O)ccc1Cl)[C@H](CCO)c1ccccc1	625193579	KUMXRCGOHKNREA-QGZVFWFLSA-N	305.805	3.601	0	50	DHAA	
O=C(NC[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1cnco1	647325217	MJYDFGNHIQSKEY-GZMMTYOYSA-N	311.168	3.515	0	50	DHAA	
OCC[C@H](CN[C@H]1CCC[C@@H]1Cc1ccccn1)c1ccccc1	863983402	GYXDNUIXIDWRSI-SBHAEUEKSA-N	324.468	3.549	0	50	DHAA	
Cc1csc(-c2ccc(NC(=O)C3(F)CCOCC3)cc2)n1	865104059	NKBBKCLNXAXKJP-UHFFFAOYSA-N	320.389	3.576	0	50	DHAA	
Cc1ccc([C@@H](C)CCNCc2ccc3nsnc3c2)o1	952861023	BKRVKOOJEWLWIT-NSHDSACASA-N	301.415	3.876	0	50	DHAA	
C[C@H](Cc1ccco1)C(=O)Nc1ccc(Nc2ncccn2)cc1	1448738276	ZFXFOSAMURADQL-CYBMUJFWSA-N	322.368	3.631	0	50	DHAA	
CN(Cc1ccc2ccccc2n1)C1CSCCSC1	1506418058	UUWHNRLEIRPALL-UHFFFAOYSA-N	304.484	3.515	0	50	DHAA	
Cc1cc(NCCn2cccn2)c2ccc(C(F)(F)F)cc2n1	1529106409	OGBQNYBTTFVAJB-UHFFFAOYSA-N	320.318	3.871	0	50	DHAA	
COc1ccc(O)c(-c2cc(C)c3nc(N)sc3c2C)c1	1772704533	CDFOKJCVRUYSAB-UHFFFAOYSA-N	300.383	3.877	0	50	DHAA	
O[C@@H]1C[C@@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@@H]2C1	1800411382	IPVHZAYTWPKFJD-BCDXTJNWSA-N	309.409	3.682	0	50	DHAA	
O[C@H]1CC[C@@H](n2ccnc2-c2nc(-c3ccccc3)cs2)C1	1857687296	OTHJANHGYLWRLY-KGLIPLIRSA-N	311.410	3.760	0	50	DHAA	
CC(C)c1ccc(CCNC(=O)/C=C/c2cncs2)cc1	2325748753	AXYLYAWXQSOLHC-BQYQJAHWSA-N	300.427	3.639	0	50	DHAA	
C[C@H](NCc1nnn(C)c1C(F)F)c1csc2ccccc12	2325771847	VJDOTRROXYAEPM-VIFPVBQESA-N	322.384	3.818	0	50	DHAA	
Nc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)n1	136155	KJXMTKNZTBVNTC-UHFFFAOYSA-N	318.096	3.507	0	50	DHAA	aggregator
O=Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12	308007	LADXFKUTVYNBSN-UHFFFAOYSA-N	323.329	3.588	0	50	DHAA	biogenic
COc1cc(NC(=O)Cc2ccc(F)cc2)c(OC)cc1Cl	318952	FJXKAPYMPCFSJK-UHFFFAOYSA-N	323.751	3.678	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)c(C)c1	362351	RNUYSUTWQIMIPT-UHFFFAOYSA-N	312.394	3.931	0	50	DHAA	
Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccncc1	422628	UBYXQPWFPYCJDA-UHFFFAOYSA-N	316.817	3.823	0	50	DHAA	
Cc1cc(C)c(NC(=O)NC(=O)C(Cl)(Cl)Cl)c(C)c1	462644	IRGKVHGXRKWNMU-UHFFFAOYSA-N	323.607	3.630	0	50	DHAA	
COc1cc(C(=O)Nc2c(C)cccc2C)cc(OC)c1OC	482643	AUXMHPFDZWXPIF-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
O=C1C[C@@H](c2cccs2)Sc2nc(-c3ccccc3)nn21	551903	QKWRASQTBWFEFF-LBPRGKRZSA-N	313.407	3.884	0	50	DHAA	
COC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C	612003	YVTYUDQJUXMFDG-UHFFFAOYSA-N	300.383	3.591	0	50	DHAA	
CCOc1ccc(OCCCOc2ccc(OC)cc2)cc1	2986854	INPKGUMKOSSJPP-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N3[C@H](C)CCC[C@H]3C)no2)cc1	3907816	VSOZOGZIIHRAFA-CHWSQXEVSA-N	314.385	3.753	0	50	DHAA	
Cc1ccccc1CN1CCC[C@@H](C(=O)N2CCCCCC2)C1	4745139	XSZADWPKCACZTJ-LJQANCHMSA-N	314.473	3.610	0	50	DHAA	
CCC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1	5614569	ZFWGSWIUTGBGSC-UHFFFAOYSA-N	324.302	3.556	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc(Cl)c1Cl)[C@@H]1CCCO1	6699760	LVABLQMOINPMSG-KCJUWKMLSA-N	303.189	3.682	0	50	DHAA	
Cc1nc([C@H](C)Nc2nncc(-c3ccccc3)n2)c(C)s1	12755363	QTOSIDAAGIYZMG-JTQLQIEISA-N	311.414	3.785	0	50	DHAA	
COC(=O)c1sccc1NC(=O)Nc1ccccc1Cl	15934131	RIPQKAGNASIRIY-UHFFFAOYSA-N	310.762	3.832	0	50	DHAA	
CCC(=O)c1ccccc1OCCCCN1C[C@H](C)O[C@@H](C)C1	20653377	DUQKKLVIXMWGNZ-HOTGVXAUSA-N	319.445	3.548	0	50	DHAA	
CCn1nccc1[C@H]1CCCN1C(=O)Nc1ccccc1Cl	21791853	FDWOTSCBYRUQKA-CQSZACIVSA-N	318.808	3.925	0	50	DHAA	
c1cc(-c2nc3c(cnn3C3CCCC3)[nH]2)n(-c2nccs2)c1	48428308	JSELJLOWNXOJFQ-UHFFFAOYSA-N	324.413	3.789	0	50	DHAA	
c1cnc2c(-n3nc(C4CC4)nc3[C@@H]3CCCO3)cccc2c1	65529172	SLKJOLAUZDAACC-HNNXBMFYSA-N	306.369	3.544	0	50	DHAA	
Cc1ccc(Oc2cccc(C(=O)Nc3cccc(F)c3)c2)nn1	72441922	DJUSHHJLHTVZKM-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(Cl)nc1Br	77011285	ZFFFXKCZHWHRET-UHFFFAOYSA-N	307.575	3.845	0	50	DHAA	in-vitro
O=C(CCc1ccccc1F)N1CCC(c2ccncc2)CC1	77427305	WRLQQACPWPGORB-UHFFFAOYSA-N	312.388	3.560	0	50	DHAA	
Cc1ccc2[nH]c(CN[C@@H](c3ccccn3)C(C)C)cc(=O)c2c1	91595583	QQPCABZYJIZJSF-HXUWFJFHSA-N	321.424	3.718	0	50	DHAA	
O=C(c1ccc([C@H]2CCCNC2)cc1)N1CCCCCCC1	95369881	UISYPQINHHXMNN-SFHVURJKSA-N	300.446	3.560	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)[C@@H](C)c3ccccc3)c2)n[nH]1	132326308	NOQLEOPUFYCGNJ-LBPRGKRZSA-N	306.369	3.522	0	50	DHAA	
COc1cccc(-c2noc(C[C@H]3OCCc4ccccc43)n2)c1	174863862	IEDUOYKIIYCKCW-QGZVFWFLSA-N	322.364	3.602	0	50	DHAA	
CO[C@@H](C)c1noc(CN2CCC[C@@H]2CC2CCCCC2)n1	175137684	CUPFNUOVBVZQBI-DZGCQCFKSA-N	307.438	3.712	0	50	DHAA	
C[C@@H](N[C@H](C)c1nccn1C)c1ccc(-c2ccncc2)cc1	183059811	BXRFCZKCOXVGOB-HUUCEWRRSA-N	306.413	3.894	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N1CCC[C@H]1C1CCCC1	190172761	ARYLYOQWJAPMFE-HNNXBMFYSA-N	304.434	3.976	0	50	DHAA	
Cc1ncc(CN(C)C(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)s1	229759422	FDOSJOPEMHQBLT-SUYBPPKGSA-N	321.490	3.808	0	50	DHAA	
C[C@@H]1CC2(CCCCCC2)N2C(=O)C(=O)c3cc(F)cc1c32	253495789	QXMNVYBDFWEKIF-LLVKDONJSA-N	301.361	3.955	0	50	DHAA	
COc1cccc(CC(=O)N[C@H](CC(C)C)c2cccnc2)c1	299782671	WBXHUEUJZZBLCH-GOSISDBHSA-N	312.413	3.536	0	50	DHAA	
O=C(Nc1c(Cl)cccc1Cl)c1cnc(Cl)nc1	310650687	XLKWULAQVIUJMA-UHFFFAOYSA-N	302.548	3.689	0	50	DHAA	
CCc1nc(CC(=O)NC2(c3ccccc3F)CCC2)cs1	648538456	DLNXBPOYAKRJCL-UHFFFAOYSA-N	318.417	3.583	0	50	DHAA	
CCc1c(-c2csc([C@@H]3CCCNC3)n2)[nH]c(C)c1C(C)=O	887275380	CMKRNSHTQFTFGJ-GFCCVEGCSA-N	317.458	3.679	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@H]3CCC3(C)C)[C@H]2C)cc1F	1875298342	XTMIAXQBUXPXIX-NWANDNLSSA-N	319.420	3.975	0	50	DHAA	
CCCN(C(=O)[C@H]1Cc2c(Cl)cccc21)c1cccnc1	2325758374	LRWBTUYMWDCXFE-HNNXBMFYSA-N	300.789	3.818	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)n1cnc2ccccc21	81269	QMSTZMLJHMPCGV-UHFFFAOYSA-N	303.321	3.688	0	50	DHAA	
Cc1cc(=O)oc2cc(O[C@H](C)C(=O)c3ccccc3)ccc12	82512	PNRWLQBAIFWKKM-CYBMUJFWSA-N	308.333	3.752	0	50	DHAA	biogenic
O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(Cl)c(Cl)c1	114973	OWAHXRZYYVZUKU-UHFFFAOYSA-N	310.951	3.556	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1	238280	AVQRPYDXZAOFPB-ZJUUUORDSA-N	316.184	3.823	0	50	DHAA	
COc1ccc2occ(C(=O)c3ccc(Cl)cc3)c(=O)c2c1	265001	VBPIWEFJQJRYPF-UHFFFAOYSA-N	314.724	3.686	0	50	DHAA	
O=C(Nc1ccccc1Cl)c1ccc(Br)o1	290599	VJVUUPJDSGMPDR-UHFFFAOYSA-N	300.539	3.948	0	50	DHAA	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)OCO2	475600	ALHBXGXUFYVHER-LLVKDONJSA-N	313.328	3.536	0	50	DHAA	
Cc1cccc(Cn2nc(C)cc2NC(=O)c2ccc(F)cc2)c1	1431358	BPGUHANQZZTQNC-UHFFFAOYSA-N	323.371	3.940	0	50	DHAA	
CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc12	2381680	IXAQVAQOTRZLND-VIFPVBQESA-N	324.760	3.641	0	50	DHAA	
CCOc1ccc(-c2cc(OCC)ncc2Br)cn1	4352785	BVBDAPBJYPUDBA-UHFFFAOYSA-N	323.190	3.704	0	50	DHAA	in-vitro
Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)s1	5699443	VBPACNSLORHACN-UHFFFAOYSA-N	320.845	3.672	0	50	DHAA	
COC[C@H](C)NC(=O)c1ccccc1SCc1ccccc1	10338167	NNXGQXXPYOQLJS-AWEZNQCLSA-N	315.438	3.744	0	50	DHAA	
OC[C@@H]1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl	13519327	FDURVZJKOGBLLJ-JTQLQIEISA-N	319.257	3.537	0	50	DHAA	
CCOc1ccc(CN2CCN([C@@H]3CCC[C@@H](C)C3)CC2)cc1	19842300	IFKBWBBKZKEALA-IEBWSBKVSA-N	316.489	3.782	0	50	DHAA	
c1ccc(OCCN2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1	20601445	ZOJDUPVXWFGDAP-INIZCTEOSA-N	321.424	3.821	0	50	DHAA	
O=C(c1ccsc1)N1CCC(OCc2ccccc2)CC1	53777902	BLTMSABWFLBYJV-UHFFFAOYSA-N	301.411	3.570	0	50	DHAA	
Cc1ccc(Cl)c(-c2nccn2CCCn2ccnc2)c1F	67713349	LYICPFCYYSPENA-UHFFFAOYSA-N	318.783	3.938	0	50	DHAA	
Cc1cccc(C)c1-c1nccn1-c1ccc(CC(=O)O)cc1	77287361	CCBBDUIDSPOXMA-UHFFFAOYSA-N	306.365	3.783	0	50	DHAA	
CSCc1ccc(C(=O)N2CC[C@@H](c3ccc(F)cc3)C2)o1	77355949	DQCZQLLCSGUQGA-CYBMUJFWSA-N	319.401	3.911	0	50	DHAA	
CCCc1cc(C(=O)N(CC)[C@H](C)Cc2ccsc2)[nH]n1	187368582	MDZVDWMAOJUBQR-GFCCVEGCSA-N	305.447	3.517	0	50	DHAA	
Cc1cc([C@H]2CCCCN2C(=O)c2cn(C)c3ccccc23)no1	222947797	CWPFNRTXHSMRRS-GOSISDBHSA-N	323.396	3.842	0	50	DHAA	
CC[C@@H]1c2ccsc2CCN1C(=O)[C@@H]1C[C@H]1c1ccco1	252019642	XQGUNDHTJBXPCU-MGPQQGTHSA-N	301.411	3.981	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1[C@H]1C[C@H]12	257355755	CNAQFPWUPSEJNL-BKVDKFKQSA-N	324.445	3.617	0	50	DHAA	
COc1cc(C)cc(NC(=O)N2CCO[C@@H](C(C)(C)C)C2)c1C	279591342	QIYVROWNVMITBZ-MRXNPFEDSA-N	320.433	3.591	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2ccc3ncsc3c2)cc1	498993290	ZBGYHLZWAOYMAV-NSHDSACASA-N	312.394	3.796	0	50	DHAA	
CN(Cc1cc2ccccc2s1)C(=O)c1cnc(C2CC2)nc1	584897954	XOUQJXJAXBOJSP-UHFFFAOYSA-N	323.421	3.841	0	50	DHAA	
CN(C)S(=O)(=O)/C(=C\CCc1ccccc1)c1ccccc1	1501070638	QWYQJTUEIRIOGP-SDXDJHTJSA-N	315.438	3.552	0	50	DHAA	
Cc1ccc(N2CCC(NC[C@@H]3CCCOC3)CC2)cc1Cl	1506413788	VRQAGOYUPMXWQM-HNNXBMFYSA-N	322.880	3.633	0	50	DHAA	
O=C(OC1CCCC1)N(Cc1cncs1)Cc1cncs1	1615604619	BDUDBUJMQIKQAV-UHFFFAOYSA-N	323.443	3.681	0	50	DHAA	
COc1c(C)cc(C)cc1-c1nccn1CC[C@@H]1CCCOC1	1857696503	DHTGLWFWDHNQLG-INIZCTEOSA-N	314.429	3.992	0	50	DHAA	
C=CC(=O)Nc1c(CCc2ccccc2)nc2cccc(C)n12	1875368960	UDDZTBBZYAPZLJ-UHFFFAOYSA-N	305.381	3.552	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2C)c(OC)cc1Cl	37528	IXXSSSDGNCZZLK-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
Cc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1	192861	WAYMIPNROXDZMZ-UHFFFAOYSA-N	322.183	3.987	0	50	DHAA	
c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1	385271	VOOQGWNIYDJKLT-UHFFFAOYSA-N	320.421	3.562	0	50	DHAA	
Cc1cccc(N2C(=O)C[C@H](c3c[nH]c4ccccc34)C2=O)c1	457218	LOTSUPVTKODPSQ-OAHLLOKOSA-N	304.349	3.523	0	50	DHAA	
O=S(=O)(NC1CCCCCCC1)c1ccc(Cl)s1	469881	CLSQPWROJCGFKF-UHFFFAOYSA-N	307.868	3.793	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)CC(=O)N2	611847	DALMBCMCXHBFKE-LBPRGKRZSA-N	317.772	3.831	0	50	DHAA	
O=C(c1ccccc1)c1ccc(OC(=O)N2CCCCC2)cc1	858796	GROZFQCAZYLSKH-UHFFFAOYSA-N	309.365	3.902	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cc1	1078823	YVKDTXFWHNKSCJ-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
O=C(Cc1ccc(Cl)c(Cl)c1)NCCc1ccccc1	2789405	IPOBKDWSUKTJLD-UHFFFAOYSA-N	308.208	3.895	0	50	DHAA	
Cc1ccc(OCCOCCN2CCC[C@@H](C)C2)c(Cl)c1	2822177	WVERHHXPTLWIQX-OAHLLOKOSA-N	311.853	3.776	0	50	DHAA	
CCCC(=O)Nc1ccc2nc(NC(=O)CCC)sc2c1	4385360	YMNMFGWBWUAKNQ-UHFFFAOYSA-N	305.403	3.774	0	50	DHAA	
C[C@H](Sc1ccc2ccccc2n1)C(=O)NCc1ccco1	10961893	DCWKCEDSXIZQDV-LBPRGKRZSA-N	312.394	3.625	0	50	DHAA	
OCC1(CCCc2ccccc2)CCN([C@@H]2CCSC2)CC1	11947374	ZJFHEZSUAHCNBJ-GOSISDBHSA-N	319.514	3.589	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)cc1	21806873	KNHJJMYIPNRKDB-UHFFFAOYSA-N	311.307	3.815	0	50	DHAA	
O=C1C[C@@H](c2cccs2)c2ncn(-c3cccc(F)c3)c2N1	40284744	RFSUHIGSBZDILX-LBPRGKRZSA-N	313.357	3.547	0	50	DHAA	
CCc1c(C)sc2ncn([C@H](C)Cc3cccnc3)c(=O)c12	42496564	HZQIRUXJORZROR-LLVKDONJSA-N	313.426	3.528	0	50	DHAA	
CC(C)CN(Cc1ccccn1)Cc1cc(C(C)(C)C)[nH]n1	55042679	URPWHTVYGPPSPL-UHFFFAOYSA-N	300.450	3.760	0	50	DHAA	
CCOc1ccccc1N1CCN(Cc2ccccc2C)CC1	55543295	VLIDUVRZRKQXJN-UHFFFAOYSA-N	310.441	3.716	0	50	DHAA	
c1cc(CN2CCC(c3ccncc3)CC2)n(-c2nccs2)c1	65533762	ZTLCUAXJTGRVAE-UHFFFAOYSA-N	324.453	3.708	0	50	DHAA	
Cc1ccnc([C@H](NC2CCN(CC(C)C)CC2)C2CC2)c1	67641109	RUBCXXZCBUTVBL-LJQANCHMSA-N	301.478	3.551	0	50	DHAA	
CC(C)C[C@H]1CN(Cc2ccc3ccccc3n2)CC[C@@]1(C)O	67773410	QOXYVCCXLSZUPI-FXAWDEMLSA-N	312.457	3.854	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCCC[C@@H]2c2ccco2)n(C)n1	85479131	IDJAWRQPXXSHKX-OAHLLOKOSA-N	315.417	3.894	0	50	DHAA	
Cc1csc(CCCNC(=O)c2ccc3oc(C)cc3c2)n1	91492969	DIQHBQCZJLSCLP-UHFFFAOYSA-N	314.410	3.869	0	50	DHAA	
c1ccc2c(c1)NCCC[C@H]2NCc1ccnc(N2CCCC2)c1	170085031	HMKVGAMGARCQIW-LJQANCHMSA-N	322.456	3.718	0	50	DHAA	
Cc1cc(NC(=O)COc2c(C(C)(C)C)ccc(C)c2F)no1	170618767	XZSHYQZOJYOXMU-UHFFFAOYSA-N	320.364	3.746	0	50	DHAA	
CCCCN(CCCC)CCCOC(=O)c1ccc(O)cc1	214480254	VWHQXNADSAFWPA-UHFFFAOYSA-N	307.434	3.841	0	50	DHAA	
CCC[C@H](CC)S(=O)(=O)N[C@@H](C)c1ccc(F)c(F)c1	252508065	XBWLADWMFASOPC-JQWIXIFHSA-N	305.390	3.524	0	50	DHAA	
Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1	252508711	XRIHXQYPSGYKAJ-UHFFFAOYSA-N	305.381	3.995	0	50	DHAA	
BrC1(Br)[C@H]2[C@@H]3CC[C@@H]4CC[C@H]([C@@H]43)[C@H]21	254293801	LCNLPNXCTKUEMJ-DHRMIASJSA-N	306.041	3.785	0	50	DHAA	
CSCC1CCN(C(=O)Nc2ccc3ncccc3c2)CC1	299793607	IHWQZLOULCMUKY-UHFFFAOYSA-N	315.442	3.842	0	50	DHAA	
CC(=O)NC(C)(C)C[C@@H](C)NC1(c2ccccc2Cl)CC1	534574476	WHGIMXVKOAHTCN-GFCCVEGCSA-N	308.853	3.612	0	50	DHAA	
Cc1nccn1CC[C@@H](C)NC1(c2ccccc2Cl)CC1	534584140	IUAVJPCGBBVLTK-CYBMUJFWSA-N	303.837	3.902	0	50	DHAA	
Cc1c(NC(=O)c2ccc(N3CCCCC3)cc2)n[nH]c1C1CC1	746596495	DHDLUXPZOWWSCE-UHFFFAOYSA-N	324.428	3.838	0	50	DHAA	
Cc1ccccc1N1CCC(N(C)CC[C@@H]2CCCCO2)CC1	952977329	MKTMGBXINCYNCG-IBGZPJMESA-N	316.489	3.855	0	50	DHAA	
FC[C@@H]1[C@H]2CN(c3nnc(-c4ccccc4Cl)s3)C[C@H]21	1615038075	CBUSZEPHAORUFH-RTCCRHLQSA-N	309.797	3.510	0	50	DHAA	
O=C(c1cc2c(ccc3ccccc32)[nH]1)N1CCn2cccc2C1	1875340753	QCMILXXOVAXAEX-UHFFFAOYSA-N	315.376	3.779	0	50	DHAA	
CCCCn1nc(C[C@H](C)CC)nc1-c1ccc(O)nc1CC	2100483950	UICZNVVXXRIBOT-CYBMUJFWSA-N	316.449	3.997	0	50	DHAA	
C[C@@H]1CCCN1Cc1cccc(-c2cn(-c3ccccc3)nn2)c1	2325858266	GATOMVPWSHYHJB-MRXNPFEDSA-N	318.424	3.919	0	50	DHAA	
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc(Cl)cc1	101926	XYAAQJKEZMCKFZ-HNNXBMFYSA-N	319.744	3.638	0	50	DHAA	
O=C(Cc1ccccc1)Nc1ccc(Cc2ccncc2)cc1	173075	URXUCBDXEYMXED-UHFFFAOYSA-N	302.377	3.854	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=O)CSc1ccccc1	370787	CEHIYTOTCWAHAU-UHFFFAOYSA-N	321.423	3.574	0	50	DHAA	
O=C(OCc1ccc(Cl)cc1)c1cc2ccccc2oc1=O	572004	KQTQPSHFAILKGH-UHFFFAOYSA-N	314.724	3.803	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(C)c(F)c2)cc1OC	610932	PPIAKRFGJAIXBF-UHFFFAOYSA-N	304.321	3.795	0	50	DHAA	
COc1ccc(SCC(=O)c2cc(C)c(O)c(C)c2)cc1	1400663	UHXYXYLJZWQHGJ-UHFFFAOYSA-N	302.395	3.993	0	50	DHAA	
CCCC[C@@H]1SC2=NCCCN2[C@]1(O)c1ccc(Cl)cc1	1572009	AMILHSGSRHNJKW-HOCLYGCPSA-N	324.877	3.852	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1	2429666	XOQKYOTUPVIEQG-GOSISDBHSA-N	323.392	3.749	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(Br)s2)cc1	2726359	NQNIGLGCCVKFND-UHFFFAOYSA-N	312.188	3.772	0	50	DHAA	
CCCCc1nnc(NC(=O)CCCc2ccccc2)s1	2873920	HJXLAHNQPWVYQL-UHFFFAOYSA-N	303.431	3.842	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2[nH]ncc2c1	6698344	VDKBFDZNTZNMFS-UHFFFAOYSA-N	318.336	3.779	0	50	DHAA	
Cc1nc2c3ccccc3nc(SCc3ccccc3)n2n1	9476908	OILVXYGAIFOICL-UHFFFAOYSA-N	306.394	3.878	0	50	DHAA	
COc1cc(NC(=O)c2cc(C)oc2C)c(OC)cc1Cl	9954405	OPYMZEWFXFGGPH-UHFFFAOYSA-N	309.749	3.819	0	50	DHAA	
Cc1ccccc1C(=O)N[C@@H]1CCCN(C2CCCCCC2)C1	12201153	NDAOIIFFMWSSRC-QGZVFWFLSA-N	314.473	3.912	0	50	DHAA	
Cc1noc(C)c1CCN1CCC2(C=Cc3ccccc32)CC1	20535768	HEKHPJKHJJRPOZ-UHFFFAOYSA-N	308.425	3.895	0	50	DHAA	
Cc1cccnc1NC(=O)c1cc(C(C)C)nc2onc(C)c12	36360790	HGZDYRYATUFUNP-UHFFFAOYSA-N	310.357	3.610	0	50	DHAA	
Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1	66132069	NHGQJBACRNJSJN-QFBILLFUSA-N	322.408	3.741	0	50	DHAA	
CC(C)[C@H](C)N(C)C(=O)c1coc(COc2cccc(F)c2)n1	67726850	LWBUJODMUWYEGE-LBPRGKRZSA-N	320.364	3.509	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)Nc1cc(F)ccc1Cl	96135711	UMTLEXSKDXJFGG-LBPRGKRZSA-N	314.788	3.902	0	50	DHAA	
Cn1cc(CCC(=O)Nc2cccc3[nH]cnc23)c2ccccc21	119306792	DTTVWDZZEVBPSH-UHFFFAOYSA-N	318.380	3.626	0	50	DHAA	
CCc1c[nH]c(SCc2cc(Cl)cc3c2OCOC3)n1	128936642	YVTFMDSAJQEEGA-UHFFFAOYSA-N	310.806	3.784	0	50	DHAA	
c1nc2cc(NCc3nc(C4CCCC4)no3)ccc2s1	178974223	SZZDNLRKQMMGCK-UHFFFAOYSA-N	300.387	3.949	0	50	DHAA	
CCn1cc(C2CCN(C(=O)[C@@H]3CCCCC3(C)C)CC2)cn1	194164301	AVZJWLHBDLGRPK-KRWDZBQOSA-N	317.477	3.825	0	50	DHAA	
Cc1ccccc1-c1cccc(CN2CCCC[C@@H]2CC(N)=O)c1	215601546	YKAQAESAUOYTFP-LJQANCHMSA-N	322.452	3.892	0	50	DHAA	
CC[S@](=O)[C@@H]1CCCC[C@H]1NCc1cc(Cl)ccc1F	241739109	RACIXPNHACUEFU-SXGZJXTBSA-N	317.857	3.649	0	50	DHAA	
NC(=O)c1cccc(CSc2ccc(Br)cc2)c1	263623995	MLSRPQQYWZRCQB-UHFFFAOYSA-N	322.227	3.840	0	50	DHAA	
O=C(N[C@H]1CCc2cc(Cl)ccc21)c1cc(C2CC2)no1	281535096	ASDYCANHTXGZSE-ZDUSSCGKSA-N	302.761	3.623	0	50	DHAA	
Cn1cc(NC(=O)CCc2ccco2)c(C2CCCCC2)n1	295852516	SKECBHFCSLLEFW-UHFFFAOYSA-N	301.390	3.632	0	50	DHAA	
CCCCc1nc(CN2[C@H]3CC[C@@H]2C[C@H](OC)C3)c(Cl)[nH]1	584887644	MBSUXFBTULLCHK-ITGUQSILSA-N	311.857	3.548	0	50	DHAA	
CCCN(Cc1cnn(-c2ccccc2C)c1)Cc1ccccn1	822910668	JEUYTDKQGAUHDX-UHFFFAOYSA-N	320.440	3.988	0	50	DHAA	
Cc1ccc([C@H](NC(=O)c2ncoc2C)c2cccnc2)cc1C	825145640	FCZVCZBTVYBJLT-SFHVURJKSA-N	321.380	3.514	0	50	DHAA	
O=C(N1CC[C@@H]1c1ccc(F)cc1)C1(N2CCCC2)CCCC1	826584994	LKEBZVFCYNMLIX-QGZVFWFLSA-N	316.420	3.508	0	50	DHAA	
CC(C)(c1nc(C2(c3ccccc3)CC2)cs1)S(C)(=O)=O	899240313	LDNNPLVOIDJLLS-UHFFFAOYSA-N	321.467	3.503	0	50	DHAA	
Cc1cc(N2CC[C@@H](N3CCCCC3)C2)nc2cc(F)ccc12	1506421195	ZQYPFPSACMJBIE-MRXNPFEDSA-N	313.420	3.747	0	50	DHAA	
O=C(Nc1cnn2c1NCCC2)[C@@H](c1ccccc1)C1CCCC1	1506423797	WSVVAICGJSGMLC-KRWDZBQOSA-N	324.428	3.611	0	50	DHAA	
c1cc2ccnc(NC[C@@H](c3ccsc3)N3CCCC3)c2cn1	1875288186	QQHVPADQYRPTER-KRWDZBQOSA-N	324.453	3.940	0	50	DHAA	
COC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1	64194	WDBBKGKIEHYGBA-DHZHZOJOSA-N	315.756	3.779	0	50	DHAA	
Cc1nn(-c2ccccc2)c2sc(C(=O)OC(C)C)cc12	241020	JIYXPYADIQPNIL-UHFFFAOYSA-N	300.383	3.961	0	50	DHAA	
CN(CCC(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1	255031	ZHIQVKLHMZKQFJ-UHFFFAOYSA-N	308.425	3.636	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(=O)O)c1	270025	SDBCNNUYXGKSMG-UHFFFAOYSA-N	301.342	3.836	0	50	DHAA	
COc1ccc(NC(=O)CCSc2ccccc2)c(OC)c1	443608	BDJVVTJYBHJGSG-UHFFFAOYSA-N	317.410	3.825	0	50	DHAA	
Cc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)n1	454796	IFMLMKIXIPDAOL-UHFFFAOYSA-N	321.405	3.670	0	50	DHAA	
CCn1c(NCc2ccc(OC)cc2OC)nc2ccccc21	529898	QQGBTOQQXKTXSR-UHFFFAOYSA-N	311.385	3.686	0	50	DHAA	
c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1	1552001	PTKHFRNHJULJKT-UHFFFAOYSA-N	316.489	3.927	0	50	DHAA	biogenic,in-vitro
COCCCNC(=O)[C@@H](Sc1ccccc1)c1ccccc1	2852242	HWAHLYVSJRIDMW-KRWDZBQOSA-N	315.438	3.673	0	50	DHAA	
CCOc1ccc(NC(=O)CCC(=O)c2ccc(F)cc2)cc1	2979255	YKENDUQIEURRHQ-UHFFFAOYSA-N	315.344	3.826	0	50	DHAA	
O=C(NC1CCCC1)c1cc2cc(Br)ccc2o1	4840205	VWBXMKQEYKPMON-UHFFFAOYSA-N	308.175	3.868	0	50	DHAA	
C[C@]12CCC[C@]3(COC1=O)[C@@H]2CC[C@@]12C[C@@H](CC[C@H]13)[C@](C)(O)C2	5750885	KLMZPLYXGZZBCX-CJSYXLNHSA-N	318.457	3.687	0	50	DHAA	biogenic,in-vitro
Cc1cccc(NC(=O)Nc2c(O)c3ccccc3oc2=O)c1C	6746720	XUNJBKLOWALCAZ-UHFFFAOYSA-N	324.336	3.759	0	50	DHAA	
O=c1cc(CSc2nc3ccccc3[nH]2)c2ccccc2[nH]1	8580775	DMQVURCUYLEEGP-UHFFFAOYSA-N	307.378	3.697	0	50	DHAA	
CCCCNc1ncnc2c1c(C)c(C)n2Cc1ccncc1	8991185	XCOILUZIICLNFV-UHFFFAOYSA-N	309.417	3.703	0	50	DHAA	
CCn1ccnc1CN(C)Cc1c[nH]nc1-c1ccc(C)c(C)c1	11819728	VXEFFLBXYJCHLD-UHFFFAOYSA-N	323.444	3.542	0	50	DHAA	
C[C@H](NC(=O)c1cc2c(s1)CCCCCC2)[C@H]1CCCO1	12383326	NPQLCAVGRVTOCS-GXTWGEPZSA-N	307.459	3.704	0	50	DHAA	
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	55341556	OSMGRRLYUUEITD-IPYPFGDCSA-N	309.365	3.561	0	50	DHAA	
CCN(C/C=C/c1ccccc1)c1nc(C)nc2oc(C)nc12	63834309	QIOGOAARDOZHCW-DHZHZOJOSA-N	308.385	3.774	0	50	DHAA	
CC(C)NC(=O)NCC[C@H]1CCCN(C2CCCCCC2)C1	67934401	HNWCDNFGVVVUNX-MRXNPFEDSA-N	309.498	3.519	0	50	DHAA	
FC(F)(F)[C@@H]1CN(c2ccnc3cc(Cl)ccc23)CCO1	71751272	FDUBBHUQPLHQII-ZDUSSCGKSA-N	316.710	3.656	0	50	DHAA	
c1cc(CN2CCCC2)cc(-n2ccnc2-c2ccncc2)c1	72150393	LYOJIXPMTVHTNL-UHFFFAOYSA-N	304.397	3.530	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCCC3)C2)c1	72473545	MNVCQHJIRGKVKQ-UHFFFAOYSA-N	315.457	3.796	0	50	DHAA	
C[C@H](OCCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C	170604738	LFBKZEJEPLKYQT-CVEARBPZSA-N	309.409	3.612	0	50	DHAA	
Cc1c(Cl)cccc1C(=O)N1CCC(n2cncc2C)CC1	225425291	CFDUPMMUKFNXMA-UHFFFAOYSA-N	317.820	3.631	0	50	DHAA	
C[C@H](C(=O)N(C)c1ccccc1)N1CC[C@@H](c2ccccc2)C1	229720314	WLMRZHOTYMHCHD-SJLPKXTDSA-N	308.425	3.527	0	50	DHAA	
Cc1cc(C)c(NC(=O)[C@@H]2C[C@]23CCOc2ccccc23)c(C)n1	253397897	GIGZWOHQTUWVLU-JXFKEZNVSA-N	322.408	3.686	0	50	DHAA	
CC[C@H]1CN(Cc2ccccn2)Cc2ccc(Cl)cc2O1	299776593	DIAGICOQBLYHOC-INIZCTEOSA-N	302.805	3.908	0	50	DHAA	
Fc1ccc(CN2CC[C@@H](Oc3cccc(Cl)c3)C2)nc1	346412949	MQKKUDNXOJMXBZ-MRXNPFEDSA-N	306.768	3.527	0	50	DHAA	
CCn1cccc(NCc2ccc(C(F)(F)F)c(C)c2)c1=O	902120296	VYAHMRUJNSGTAQ-UHFFFAOYSA-N	310.319	3.808	0	50	DHAA	
Cc1ccc(C2CCN(C(=O)[C@H](C)c3cccc(O)c3)CC2)cn1	935334017	CIVLYQHLGHDDPM-OAHLLOKOSA-N	324.424	3.605	0	50	DHAA	
COC[C@H](C)N(Cc1ccccc1C)C(=O)c1cccc(C)c1	952965106	CCWKCYQBVFMMIA-KRWDZBQOSA-N	311.425	3.981	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H](C2CC2)O1	1529180574	KTKUICTZGGYWJY-RHSMWYFYSA-N	323.383	3.775	0	50	DHAA	
COc1cc(C=Cc2ncc(C(=O)O)s2)ccc1SC	1857533178	GSQWVFNPKGFZKG-UHFFFAOYSA-N	307.396	3.742	0	50	DHAA	
CCc1ccnc(NC(=O)c2ccc(-c3ccccc3)nc2O)c1	1875250770	GFTMXJARXVPAEF-UHFFFAOYSA-N	319.364	3.664	0	50	DHAA	
COC[C@@H](C)Oc1cccc(-c2c(C)ccc3c2CC(=O)N3)c1	1875283294	MRUBICYEBMQSGW-CYBMUJFWSA-N	311.381	3.570	0	50	DHAA	
Cc1cccc([C@@H](CN)C(=O)N2CCC[C@H]2C2CCCCC2)c1	1875316577	AIPQCNSTPQVTLS-MOPGFXCFSA-N	314.473	3.609	0	50	DHAA	
C[C@@H](NC(=O)c1cc2cnccc2[nH]1)c1cccc(C(F)F)c1	1875354924	TWFYEELWWFIEHQ-SNVBAGLBSA-N	315.323	3.992	0	50	DHAA	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1ccc2ccccn12	2356138146	FVHDZOVHKMTGAO-SFHVURJKSA-N	320.392	3.755	0	50	DHAA	
COc1ccc(CNC(=O)[C@H](C)Sc2ccc(C)cc2)cc1	382627	ILIRVBRVPBZLFA-AWEZNQCLSA-N	315.438	3.801	0	50	DHAA	
O=C(CCc1nc2ccccc2[nH]1)CCc1nc2ccccc2[nH]1	390718	XYHRRRXNLGFONH-UHFFFAOYSA-N	318.380	3.574	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccccc2C)cc1OC	619652	JBRMZZBQRCSODP-UHFFFAOYSA-N	302.399	3.821	0	50	DHAA	
CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@H](C(=O)N1CCCCC1)C2	2139028	OSMRSCRRFQBSNS-CABCVRRESA-N	319.445	3.616	0	50	DHAA	biogenic
CCCCC(=O)Nc1ccc(C(=O)O)cc1NC(=O)CCCC	2362862	FWWTTYOZPXNTMR-UHFFFAOYSA-N	320.389	3.642	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1	2763485	LCNZTMYIHJNFPI-BEFAXECRSA-N	309.409	3.956	0	50	DHAA	
CCOC(=O)c1ccc(OCCCN2CCCCCC2)cc1	2838944	AERSVMYWRXYMQY-UHFFFAOYSA-N	305.418	3.508	0	50	DHAA	
CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1	2984157	ZONAGWGSAJOBEG-UHFFFAOYSA-N	314.410	3.602	0	50	DHAA	
O=C(c1cc2ccccc2o1)N1CCN(c2ccc(F)cc2)CC1	3454970	AUFKNABLESSJAK-UHFFFAOYSA-N	324.355	3.534	0	50	DHAA	
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2ccncc2)cc1	4749349	JVSZEVXKJLUXSG-UHFFFAOYSA-N	311.385	3.709	0	50	DHAA	
COc1cccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2C)c1	4828624	SBZZNVSAQSAFNB-UHFFFAOYSA-N	324.332	3.638	0	50	DHAA	
Cc1ccccc1OCc1ccc(C(=O)Nc2nccs2)o1	5032989	RKCXGBYGQYWBFK-UHFFFAOYSA-N	314.366	3.876	0	50	DHAA	
O=C(COc1ccccc1)NCc1csc(-c2ccccc2)n1	10893730	MEKKPKSZWRUMKG-UHFFFAOYSA-N	324.405	3.505	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCCN2C[C@@H](C)O[C@H](C)C2)c1	20118228	WLEZBYKAMHZLDO-IAGOWNOFSA-N	305.462	3.997	0	50	DHAA	
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](O)C[C@H]1CC	38355872	ZGFGTOZLZUVFHK-MFKMUULPSA-N	317.307	3.884	0	50	DHAA	
C[C@@H](NC1c2ccccc2-c2ccccc21)C(=O)NC1CCCC1	65373671	MQEJIKNOXJZTHD-CQSZACIVSA-N	320.436	3.793	0	50	DHAA	
O=C1C[C@@H](c2nc(C3CC3)nn2-c2ccccc2)c2ccccc21	65380834	WKZJNELQCARSDB-QGZVFWFLSA-N	315.376	3.863	0	50	DHAA	
C[C@@H](c1ccccc1)n1cnnc1Cc1c[nH]c2ccccc12	67757318	OFPHIHSWCQIMLQ-AWEZNQCLSA-N	302.381	3.960	0	50	DHAA	
CCc1cc(-c2nccn2C[C@H](OC)c2cccs2)on1	71388734	FRILQZHSABVAMH-ZDUSSCGKSA-N	303.387	3.550	0	50	DHAA	
Cc1c(Cl)cc(C(=O)N2CCC3(CCO3)CC2)cc1Cl	95356018	UWZQKURZMUYIAZ-UHFFFAOYSA-N	314.212	3.697	0	50	DHAA	
Cn1ccnc1[C@@H](NC(=O)Nc1cccc2c1CCCC2)C1CC1	95508045	IAYOGQKSNXXBAR-KRWDZBQOSA-N	324.428	3.572	0	50	DHAA	
CCCCn1nc(C2CCOCC2)nc1-c1sc(C)nc1C	96152308	OLFDICWPXNUNHV-UHFFFAOYSA-N	320.462	3.713	0	50	DHAA	
CC(=O)c1cc(CN2CCCC[C@@H]2c2cc(C)on2)cs1	97413333	XBMJSJVPCLHDPQ-OAHLLOKOSA-N	304.415	3.974	0	50	DHAA	
Fc1ccccc1OC1CN(Cc2cccc3ncccc23)C1	97532387	DXWCVTCTXQMOBW-UHFFFAOYSA-N	308.356	3.637	0	50	DHAA	
CN(C)[C@H]1CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1	97631888	YWKJOBMRIXKOCV-SFHVURJKSA-N	309.413	3.521	0	50	DHAA	
OCc1cccc(NCc2ccc(-c3ccncc3)cc2F)c1	170089014	RMZLLYKPPSKRPJ-UHFFFAOYSA-N	308.356	3.992	0	50	DHAA	
CC(C)=CCC[C@H](C)CCN1CCO[C@@](C)(c2cnn(C)c2)C1	170616058	QBNWOOBCEQVTKT-PKOBYXMFSA-N	319.493	3.740	0	50	DHAA	
CSc1ccc(C)c(C(=O)N2CCO[C@H](c3ccco3)C2)c1	176725617	IIRIQCIMCQXRSS-INIZCTEOSA-N	317.410	3.524	0	50	DHAA	
COc1cccc2c1CC[C@@H]2NC(=O)Nc1ccc2cc[nH]c2c1	194240664	KWPOUVXCWZGHEY-INIZCTEOSA-N	321.380	3.986	0	50	DHAA	
COCc1ccc(C(=O)N2C[C@@H](C)Oc3c(Cl)cccc32)o1	194980801	VJTLHTNKRHWIIX-SNVBAGLBSA-N	321.760	3.507	0	50	DHAA	
O=C(O)c1ccc(C(=O)N(Cc2ccco2)C2CCCC2)s1	237974047	OMPFGKOOAMSYND-UHFFFAOYSA-N	319.382	3.624	0	50	DHAA	
CCOCOc1ccc(COC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1	245850734	FZNSVUWAPAGXDU-FVQHAEBGSA-N	304.386	3.539	0	50	DHAA	
CC[C@@H](NC(=O)CN1CCCC[C@H]1C)c1ccc(Cl)cc1	248115797	SDWPQJDIGRLAPJ-CZUORRHYSA-N	308.853	3.782	0	50	DHAA	
CC(C)N(C)C[C@@H](C)NC(=O)C1(c2cccs2)CCCCC1	253428380	AFWFHJYTFHOSCU-OAHLLOKOSA-N	322.518	3.795	0	50	DHAA	
CC[C@@H](OC1CCCC1)C(=O)Nc1cccc([C@@H](C)C(=O)O)c1	263362381	YTRJTIRHPMAFNZ-MLGOLLRUSA-N	319.401	3.551	0	50	DHAA	
CC(C)Oc1ccc(CN2[C@H]3CC[C@H]2[C@H](C(=O)O)C3)cc1Cl	263570622	IKPYDGQFVAELHA-GUTXKFCHSA-N	323.820	3.565	0	50	DHAA	
Cc1coc(C)c1C(=O)N1CCC[C@@H]1c1nc2ccccc2n1C	283885679	JSJYAMHZKWFPGX-MRXNPFEDSA-N	323.396	3.760	0	50	DHAA	
c1cn(Cc2ccc(-c3noc(-c4ccsc4)n3)cc2)cn1	328593834	PQPYKFWUXDLQMH-UHFFFAOYSA-N	308.366	3.710	0	50	DHAA	
O=C([C@@H]1C[C@@]12CCc1ccccc12)N1CC2(CC2)c2ccccc21	475957921	PDFQVAYXBAVJMQ-PGRDOPGGSA-N	315.416	3.969	0	50	DHAA	
CCN(C(=O)N[C@@H]1CCc2c(O)cccc21)C1CC(C)(C)C1	665722207	SEOLFYWDGOZLAV-OAHLLOKOSA-N	302.418	3.600	0	50	DHAA	
CCc1nc(NCc2cc(C(F)F)on2)c2ccsc2n1	895606436	WCXRPXKGOABMPP-UHFFFAOYSA-N	310.329	3.791	0	50	DHAA	
O=C1c2ccsc2CC[C@@H]1CC(=O)N1CCCC2(CC1)CC2	899147157	CDBBCYOVXYADGA-CYBMUJFWSA-N	317.454	3.676	0	50	DHAA	
C[C@H](CN=c1nc(-c2ccncc2)[nH]c2ccccc12)C1CC1	920057751	ZIVYZPBLTVSVRU-CYBMUJFWSA-N	304.397	3.572	0	50	DHAA	
Fc1ccccc1CN1CCC[C@H](NCc2ccsc2)C1	952862959	SYJAULJMVKXSOR-INIZCTEOSA-N	304.434	3.641	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)NC[C@@H]1CCCO1	30149	MYSNTDIGGVKBLS-SFHVURJKSA-N	309.409	3.504	0	50	DHAA	
Cc1nn(C(=O)c2ccccc2Br)c(C)c1Cl	37191	LJCHJUDEAXBWOR-UHFFFAOYSA-N	313.582	3.604	0	50	DHAA	
C[C@@H](NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1	477887	SMFHRZUUVXKWRZ-MRXNPFEDSA-N	309.409	3.612	0	50	DHAA	
Clc1ccccc1-c1nn2c(-c3ccco3)nnc2s1	526371	LDFCMHFWRMHZCD-UHFFFAOYSA-N	302.746	3.766	0	50	DHAA	
O=C(CSc1ncccn1)Nc1cc(Cl)cc(Cl)c1	613661	OLDZUJCKBXXSKA-UHFFFAOYSA-N	314.197	3.514	0	50	DHAA	
CCCCNC(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1	2764520	MGXAQWHBAHLMSG-UHFFFAOYSA-N	320.824	3.815	0	50	DHAA	
O=C1NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)S1	3141730	NITHMFXIRVGRJD-XNTDXEJSSA-N	311.362	3.590	0	50	DHAA	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1cccc(Cl)c1	4867155	CAFMYWXDWDWWSH-BMIGLBTASA-N	303.745	3.507	0	50	DHAA	
COc1cc(OC)c2c(C)cc(N3CCC[C@H](C)C3)nc2c1	5744232	HTJVSIGYOJPXIK-LBPRGKRZSA-N	300.402	3.797	0	50	DHAA	
Fc1ccc(/C=C/c2nn3c(-c4ccco4)nnc3s2)cc1	6668720	STQXUKOGFLWVRX-VMPITWQZSA-N	312.329	3.755	0	50	DHAA	
O=C(O)c1ccc(CNCc2ccc(-c3ccccc3)o2)cc1	7524239	QEPVRAWYHIMLEP-UHFFFAOYSA-N	307.349	3.935	0	50	DHAA	
CSc1ccccc1C(=O)NCCOc1ccc(C)cc1	10543049	RDVIVWNWAVVBGT-UHFFFAOYSA-N	301.411	3.526	0	50	DHAA	
CCc1cccc(C)c1NC(=O)c1ccc(OCCOC)cc1	12137741	NAOFZYPRMCMPRX-UHFFFAOYSA-N	313.397	3.835	0	50	DHAA	
CCOc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)on2)cc1	43145099	CCHAUOKFBLWRTF-INIZCTEOSA-N	315.373	3.751	0	50	DHAA	
CC(=O)c1ccc(CN(Cc2ccccc2)C[C@@H](C)CO)cc1	63882994	IPRKDWGBVVWHQW-MRXNPFEDSA-N	311.425	3.520	0	50	DHAA	
Cc1nc[nH]c1CN1CCC[C@]2(C=Cc3ccccc3O2)CC1	65395262	PWFYKTXTSJRMBV-IBGZPJMESA-N	309.413	3.549	0	50	DHAA	
CSc1ccc(-c2nccn2CC[C@@H]2CCCN2C)cc1	67842323	BFLSXWIEMOYLTB-HNNXBMFYSA-N	301.459	3.756	0	50	DHAA	
OC[C@H]1CCCCC[C@H]1NCc1ccn(Cc2ccccc2)c1	126637657	KZPDRXAOTNZSII-WOJBJXKFSA-N	312.457	3.567	0	50	DHAA	
O=C(NCc1nc(-c2cccs2)c[nH]1)c1ccc(Cl)cc1	170597718	FUOJKWGNVSBNHO-UHFFFAOYSA-N	317.801	3.722	0	50	DHAA	
CCCCS[C@@H](C)C(=O)N[C@@H]1CCCc2c(O)cccc21	170611469	JKJLZAXOGMQOIL-SWLSCSKDSA-N	307.459	3.808	0	50	DHAA	
Cc1cnc(CN(C)C(=O)c2cccc(Oc3ccccc3)c2)[nH]1	215986524	XHMBBSBSBHQPTM-UHFFFAOYSA-N	321.380	3.783	0	50	DHAA	
Cc1ccc(F)c(C(=O)NCCCc2ccccn2)c1Cl	222777402	GGMVHIUYMZSCQV-UHFFFAOYSA-N	306.768	3.545	0	50	DHAA	
CC[C@H](C)c1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239125126	JYMVMKPGYLWTLT-AVVLXZEZSA-N	313.397	3.662	0	50	DHAA	
Cc1ccc([C@H]2C[C@@H](C)N(C(=O)c3cc(C4CC4)on3)C2)cc1	241316829	LVFQBATXMUKHCW-CJNGLKHVSA-N	310.397	3.879	0	50	DHAA	
C[C@H](c1ccccc1Cl)N(C)C(=O)c1cn2c(n1)CCCC2	252486243	HKASROKFLHJQAE-GFCCVEGCSA-N	317.820	3.706	0	50	DHAA	
COc1cc(CCNCc2ccccc2F)c(OC)cc1Cl	299817076	AHIUIEOLKNDLSC-UHFFFAOYSA-N	323.795	3.829	0	50	DHAA	in-vitro
Brc1ccc2cc(I)[nH]c2c1	307026744	KJYIJQVQXAFJSR-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@@H](Nc3ccccc3)C2)ccc1F	373079397	VKXDDYKKTYWHIC-MRXNPFEDSA-N	313.376	3.852	0	50	DHAA	
CC(C)N(C(=O)c1ccccc1-c1nc[nH]c2nccc1-2)C(C)C	426360428	RIQJYXLTRDZYHD-UHFFFAOYSA-N	322.412	3.836	0	50	DHAA	
Cc1cc(C2CCC2)nc(-c2ccc(N3CCOCC3)cc2)n1	426497076	CZLFKIAUDCXWCH-UHFFFAOYSA-N	309.413	3.556	0	50	DHAA	
Cc1ncc([C@@H](C)NC(=O)C(C)(C)c2ccc(F)cc2F)s1	881247726	UPABPXREABFZKX-SECBINFHSA-N	324.396	3.885	0	50	DHAA	
Cc1ccc(N(C(=O)Cc2cnn3c2CCCC3)C2CCC2)cc1	894230117	PSPICAOILOPFHO-UHFFFAOYSA-N	323.440	3.656	0	50	DHAA	
Cc1nc([C@@H]2CCCN2c2ccnc(-c3ccccc3)n2)[nH]c1C	895193930	WNHZLEFNTJOAJX-INIZCTEOSA-N	319.412	3.825	0	50	DHAA	
Cc1c(N[C@@H](c2ccccn2)C2CC2)cnn1C1CCOCC1	903177284	JXSPAYIWYFBCHT-GOSISDBHSA-N	312.417	3.501	0	50	DHAA	
Fc1cccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)c1	1857689863	ZTHVYEOKIFQZTL-FUHWJXTLSA-N	313.420	3.954	0	50	DHAA	
Cc1cc(C)n(-c2cccc(NCc3nc4c([nH]3)CCCC4)c2)n1	2325774053	ZFHNKMGEHFSAIU-UHFFFAOYSA-N	321.428	3.703	0	50	DHAA	
Cc1ccc([C@]2(C)CCN(Cc3ccc4nonc4c3)C2)cc1	2325859606	CWSVDBISEJRECC-LJQANCHMSA-N	307.397	3.695	0	50	DHAA	
CCC1CC(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C1	2325878997	DWKIHPPAIYWZCA-UHFFFAOYSA-N	305.377	3.816	0	50	DHAA	
CCOC(=O)C1CCN(Cc2cccc(Cl)c2Cl)CC1	238528	FFCKEAAJZUQHEC-UHFFFAOYSA-N	316.228	3.769	0	50	DHAA	
Cc1ccc(C(=O)COc2ccc3c(C)cc(=O)oc3c2C)cc1	258294	LHSQPKFLRCFHOD-UHFFFAOYSA-N	322.360	3.980	0	50	DHAA	
O=C(N1CCOCC1)N1c2ccccc2C=Cc2ccccc21	271503	IKGKISMYZNTZPV-UHFFFAOYSA-N	306.365	3.761	0	50	DHAA	
CCCC(=O)Nc1ccc2nn(-c3ccc(CC)cc3)nc2c1	316783	HKPDYQSNDOCOQL-UHFFFAOYSA-N	308.385	3.722	0	50	DHAA	
O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)c1ccco1	319693	MJFLNVJOJQUPPM-UHFFFAOYSA-N	321.292	3.842	0	50	DHAA	
Clc1ccccc1-c1nnc2sc(-c3cccnc3)nn12	383125	DPJUXYQWXGNKHO-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
c1ccc(-n2ncc3c(N4CCc5ccccc54)ncnc32)cc1	426440	IJSXOCJZASWSCA-UHFFFAOYSA-N	313.364	3.510	0	50	DHAA	
CCC(=O)Nc1nc(-c2ccc(Cl)cc2)nc(C)c1C(C)=O	467978	OIMBXVQYAWBTJU-UHFFFAOYSA-N	317.776	3.657	0	50	DHAA	
O=C1C[C@H](C(=O)Nc2cccc3ccccc23)C2(CCCC2)O1	812135	FCXIZEWJCLHSPV-OAHLLOKOSA-N	309.365	3.654	0	50	DHAA	
C[C@H]1CCCN(CCCOc2cccc(Br)c2)C1	2823716	WRLSMDUFLFOSHF-ZDUSSCGKSA-N	312.251	3.950	0	50	DHAA	
Clc1ccc(-c2noc(-c3ccc4c(c3)OCCO4)n2)cc1	11692906	IXMIWFJIPKIZRX-UHFFFAOYSA-N	314.728	3.828	0	50	DHAA	
COC[C@@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1	12055761	PTAPIHVBXMADAE-CYBMUJFWSA-N	306.431	3.570	0	50	DHAA	
O=C(C1CCC1)N1CCC[C@H](CCc2c(F)cccc2F)C1	12208287	UXXQACOBVWKUAY-CYBMUJFWSA-N	307.384	3.936	0	50	DHAA	
O=c1[nH]nc(CNc2cccc(C(F)(F)F)c2)c2ccccc12	13597661	ODFUMZBGOYJHIQ-UHFFFAOYSA-N	319.286	3.554	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(Br)cc1)c1cccnc1	13744340	OXDHHKAIKMLHMT-JTQLQIEISA-N	320.190	3.727	0	50	DHAA	
COc1cc(CN[C@@H]2CCCc3ccccc32)cc2c1OCO2	23634127	GOJKMPZMFKRKDC-MRXNPFEDSA-N	311.381	3.591	0	50	DHAA	
Cc1cc(Br)c(F)cc1I	63360958	VHRSAHJSLCELMF-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	in-vitro
O=C(N1CCCC1)N1CCC[C@H](CCc2c(F)cccc2F)C1	72167353	WGSSGPURDLLJND-CQSZACIVSA-N	322.399	3.825	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2ncoc2C2CC2)C1	77536019	ORRKUKKHNSHJOG-OAHLLOKOSA-N	310.397	3.880	0	50	DHAA	
N=C(NC1CC1)SCc1cccc(OCC(F)(F)F)c1	120809629	STDJXCTVKQKVRA-UHFFFAOYSA-N	304.337	3.548	0	50	DHAA	
CSCc1cc(-c2nc(-c3ccncc3)no2)ccc1F	178217989	PYEANLXMKPAKSH-UHFFFAOYSA-N	301.346	3.801	0	50	DHAA	
Cc1ccnc(NC(=O)[C@@H]2C[C@@H]2c2cccc(C(F)(F)F)c2)n1	194662598	GPTCOUTYAQTZDB-CHWSQXEVSA-N	321.302	3.546	0	50	DHAA	
Cc1ccc(OCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)c(C)c1	241161318	JZVNBKQLFCHFKC-MDMSPXHWSA-N	313.441	3.623	0	50	DHAA	
C[C@@H]1OCC[C@@H]1[S@](=O)[C@H](C)c1ccc(OC(F)(F)F)cc1	245566201	WXNXNMUEGAZUCA-PNSGXZHWSA-N	322.348	3.572	0	50	DHAA	
CC[C@H](C)Oc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	248143704	DCUPDPBOZCBVDX-APHBMKBZSA-N	319.401	3.693	0	50	DHAA	
C[C@H]1C[C@H](CNC(=O)CCc2ccc(Cl)s2)C[C@@H](C)O1	252494592	NZGVCXOSJVFGDX-ZSBIGDGJSA-N	315.866	3.654	0	50	DHAA	
C[C@@H]1CCC[C@H](N2CCC(N[C@H]3CCCCC[C@H]3CO)CC2)C1	253370592	SVLKZJVEULNRGK-UMGGQSCQSA-N	322.537	3.560	0	50	DHAA	
Cn1cc([C@H](N[C@H]2CCC[C@H](C3CC3)C2)C(F)(F)F)cn1	253427750	AMTVNFSSTNULLH-UBHSHLNASA-N	301.356	3.582	0	50	DHAA	
CN(Cc1ccc2c(c1)CCO2)Cc1nc(-c2ccccc2)c[nH]1	253430920	OTUIBZZTFUGRBX-UHFFFAOYSA-N	319.408	3.644	0	50	DHAA	
CC(C)c1nc2nccc(-c3ccc(Br)s3)n2n1	263588818	YRPXIZRCTXBBOL-UHFFFAOYSA-N	323.219	3.739	0	50	DHAA	
Cc1ccc2c(O)c(-c3nc(-c4ccccc4C)no3)cnc2n1	409444219	LDLUZFNCRHTTCT-UHFFFAOYSA-N	318.336	3.669	0	50	DHAA	
CC[C@H](NC(=O)c1ccc2nc(C)sc2c1)c1ncc(C)[nH]1	426571499	MWERNZCRIPCMQH-LBPRGKRZSA-N	314.414	3.517	0	50	DHAA	
CN(Cc1ccccc1N(C)C)Cc1cccc(O)c1Cl	646204455	CQMRABFZJDMXAL-UHFFFAOYSA-N	304.821	3.744	0	50	DHAA	
CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](CO)c1ccccc1	665848945	DQXYGUYZUQJLRJ-AWEZNQCLSA-N	323.845	3.526	0	50	DHAA	
Cc1ccc2c(CC(=O)NCC(C)(C)c3ccccn3)c[nH]c2c1	1129126945	XJCMAQCKESCSIW-UHFFFAOYSA-N	321.424	3.508	0	50	DHAA	
CC(C)Sc1nnc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)s1	1506412328	CEJKZCRELPEWPL-NWDGAFQWSA-N	319.455	3.781	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](C(=O)Nc1ccc(C[C@@H](C)C(=O)O)cc1)C2	1875268939	LYZRODUVUBKUPR-ACJLOTCBSA-N	323.392	3.537	0	50	DHAA	
COC(=O)c1sccc1NC(=O)Nc1cccc(Cl)c1	80472	ZGFMCDPWJJHELI-UHFFFAOYSA-N	310.762	3.832	0	50	DHAA	
COc1ccc(-c2cc(=O)c3cc(F)ccc3o2)cc1OC	311475	GUESCLVRSLZFJI-UHFFFAOYSA-N	300.285	3.616	0	50	DHAA	biogenic
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc3cccnc13)CC2=O	460239	VJMCVXHADRXLPU-UXHICEINSA-N	322.408	3.959	0	50	DHAA	biogenic
CC(C)(C)NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O	609523	JJUCFXOSPBQDLT-UHFFFAOYSA-N	314.168	3.628	0	50	DHAA	
CCCC(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1	1216244	ASLVLIKLOKFIJO-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
O=C(O)c1cccc(NC(=O)C2(c3ccccc3)CCCC2)c1	2512600	LXIGRURGNUCEIT-UHFFFAOYSA-N	309.365	3.835	0	50	DHAA	
CCn1ncc(Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1	4784915	JRMDQZRJMUSRNM-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
CN(C(=O)c1cccc(NC(=O)c2ccco2)c1)c1ccccc1	4838389	ZVOHKRIULPYAQN-UHFFFAOYSA-N	320.348	3.809	0	50	DHAA	
Fc1ccc(CC[C@H]2CCCN(Cc3ncc[nH]3)C2)c(F)c1	12316423	LXCJMCVKFDFMQQ-CYBMUJFWSA-N	305.372	3.533	0	50	DHAA	
CCOc1ccccc1NC(=S)NCCc1ccccc1	13518550	VPNZARCIIOKJSN-UHFFFAOYSA-N	300.427	3.614	0	50	DHAA	
CSc1ncc(Cl)c(C(=O)Nc2ccc(C)c(C)c2)n1	13629253	PQRCIUXCYONLAH-UHFFFAOYSA-N	307.806	3.721	0	50	DHAA	
Cc1cccnc1NC(=O)Nc1ccccc1Br	13745963	BXMFEJQJSIUSKW-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
CCC[C@@H](C)NC(=O)C1CCN(Cc2ccccc2Cl)CC1	16607030	VLBSYRUOIHSQMN-CQSZACIVSA-N	322.880	3.857	0	50	DHAA	
Cc1nn(C)c(C)c1-c1ccnc(N[C@H]2CCc3ccccc32)n1	19836190	NYFULVKWOKJJRC-INIZCTEOSA-N	319.412	3.593	0	50	DHAA	
CCCc1cc([C@@H]2CCCN2C(=O)c2ccccc2OC)no1	21719302	RPLSCLIDZRONMF-INIZCTEOSA-N	314.385	3.613	0	50	DHAA	
Cc1cn[nH]c1[C@H]1CCCN(Cc2c(F)ccc(F)c2F)C1	23128418	MFPMCDHLZZNIHI-NSHDSACASA-N	309.335	3.515	0	50	DHAA	
CCc1ccc(CN(C)C(=O)c2sc(C(C)C)nc2C)nc1	67712896	NFHOZOBWHXHQLJ-UHFFFAOYSA-N	317.458	3.805	0	50	DHAA	
CC(C)n1cnnc1CN(C)c1ccnc2cc(Cl)ccc12	77423293	QVXANJTYOFOICQ-UHFFFAOYSA-N	315.808	3.697	0	50	DHAA	
CC(=O)Nc1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1	91695454	GEXLJSRDVCCNQF-UHFFFAOYSA-N	323.318	3.792	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCCn2ccnc2)C1	92021107	MLYRADOSXUCNER-SFHVURJKSA-N	303.450	3.648	0	50	DHAA	
c1cc(Sc2nnc(CCC3CCCC3)[nH]2)nc(C2CC2)n1	110126050	DHSWAKDGAKKKFT-UHFFFAOYSA-N	315.446	3.746	0	50	DHAA	
C[C@@H](CNc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1	134034017	KNRVTQZESZZNKC-ZDUSSCGKSA-N	313.376	3.571	0	50	DHAA	
Cc1csc(N(C(=O)CCc2ccc(F)cc2)C2CC2)n1	151033416	YRRYAJVZHDDTMS-UHFFFAOYSA-N	304.390	3.719	0	50	DHAA	
COC[C@H](C)Oc1ccc(Cl)cc1NCc1cncs1	190367502	BTRICRWKULFUFF-JTQLQIEISA-N	312.822	3.822	0	50	DHAA	
CC(C)(C)OC(=O)n1ccc2c(Br)c(N)ccc21	205895364	SAHIMHVDJVMFOU-UHFFFAOYSA-N	311.179	3.769	0	50	DHAA	
CC(=O)N1CC[C@H](CN(C)[C@@H](C)c2ccc(C(C)C)cc2)C1	222275565	CDILGGYSDIBFRO-DOTOQJQBSA-N	302.462	3.671	0	50	DHAA	
O=C(Nc1cc(-n2cccc2)ccc1F)c1cc(Cl)ccn1	225536285	CMGHTTBDUUJBJP-UHFFFAOYSA-N	315.735	3.917	0	50	DHAA	
C[C@H](NC(=O)c1nccs1)c1ccc(OC(F)(F)F)cc1	252491626	LOSXSUPNUXFTAQ-QMMMGPOBSA-N	316.304	3.533	0	50	DHAA	
O=C(Nc1ccccc1CCc1ccccn1)N1C[C@H]2CC[C@H]1C2	299795415	OKLIGTFKRJHQRW-YJBOKZPZSA-N	321.424	3.883	0	50	DHAA	
COc1cc(Cl)ccc1[C@@H](C)NCc1ncccc1OC	421860880	UPSWLZKJIQIGJL-LLVKDONJSA-N	306.793	3.603	0	50	DHAA	
CCCCN(c1cc([C@@H]2CCOC2)nc(C)n1)C1CCCC1	426436534	ILWQYTRPECWWDQ-OAHLLOKOSA-N	303.450	3.838	0	50	DHAA	
C[C@H](c1ccc(-c2cncc(C(=O)O)c2)cc1)N1CCCCC1	534632969	JMTBFKZGKQEJMX-CQSZACIVSA-N	310.397	3.994	0	50	DHAA	
CSc1ccc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1	667576440	MHWVBZZKEGXAAG-AWEZNQCLSA-N	313.422	3.744	0	50	DHAA	
Cc1ccc([C@H](NC(=O)C2CC=CC2)c2cccnc2)cc1C	827714718	MONWMNMFTHHXHR-IBGZPJMESA-N	306.409	3.870	0	50	DHAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1ccnc2ccccc12	952990901	MUANOEGOEXJFSR-UHFFFAOYSA-N	308.429	3.639	0	50	DHAA	
Cc1c[nH]c(CN(C)C[C@]2(c3ccccc3)CC2(C)C)c(C)c1=O	1506402855	KSIFJXTVSXYPTL-NRFANRHFSA-N	324.468	3.791	0	50	DHAA	
C=CC(=O)N[C@H](CCOc1ccccc1)c1ccc(F)cc1F	1875384579	UHGDDUSCGVFKOO-QGZVFWFLSA-N	317.335	3.777	0	50	DHAA	
Fc1ccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)cc1	182064	PWJQUXIRYIWJOX-UHFFFAOYSA-N	314.448	3.772	0	50	DHAA	
Cc1nc2ccccc2n1C(=O)c1ccccc1Br	292386	MDMAPZQCPZFZJS-UHFFFAOYSA-N	315.170	3.796	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1	299174	ONYYJLRMUFWNTB-UHFFFAOYSA-N	303.431	3.698	0	50	DHAA	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccnc2)c1	469422	IDOFVKMMOPJDRL-UHFFFAOYSA-N	317.776	3.726	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccccc1	2170579	NROZYHTZQPNVSC-UHFFFAOYSA-N	324.327	3.832	0	50	DHAA	
CCOCCCNCc1cc(Cl)cc(Cl)c1OCC	2178139	YHQONDIDRGUSLF-UHFFFAOYSA-N	306.233	3.908	0	50	DHAA	
CCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@@H]2[C@H]1c1ccccc1	2466285	BRXLCVAVCONCQE-QRVBRYPASA-N	321.424	3.866	0	50	DHAA	
Cc1ccccc1OCCNC(=O)Cc1cccc2ccccc12	2870219	BYOAFSIQBODMPU-UHFFFAOYSA-N	319.404	3.886	0	50	DHAA	
CC[C@@H](C)OP(=O)(CC(=O)N(CC)CC)O[C@H](C)CC	3075441	XBEYPEFIJYPKLA-CHWSQXEVSA-N	307.371	3.678	0	50	DHAA	
CCCCOc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1	3188541	ADGPGIKJMVHABZ-UHFFFAOYSA-N	313.328	3.805	0	50	DHAA	
CC1=CC[C@H](C(=O)O)[C@@H](C(=O)Nc2cccc(Cl)c2C)C1	4662583	LRUGNWKDBAYQGL-RYUDHWBXSA-N	307.777	3.644	0	50	DHAA	
CC(C)Cn1c(-c2ccc(Br)o2)n[nH]c1=S	6493091	HWRFRPDNARTJNC-UHFFFAOYSA-N	302.197	3.619	0	50	DHAA	
CC[C@H](NC(=O)c1cc(C)on1)C12CC3CC(CC(C3)C1)C2	13331220	QFWYRPCYSLGPNM-IEKYFPHUSA-N	302.418	3.708	0	50	DHAA	
Cc1cc(N[C@@H](C)Cc2ccccn2)nc(-c2ccccc2)n1	65404229	CYSQVMRGCVGIKN-AWEZNQCLSA-N	304.397	3.890	0	50	DHAA	
CCC[C@@H](C)c1c(-c2ccccc2)ncn1CCCc1nnn[nH]1	65460196	QFZDSLQQQGLHGQ-CQSZACIVSA-N	324.432	3.600	0	50	DHAA	
CCCc1ncn(Cc2nc(-c3sccc3C)oc2C)n1	67854923	ZXULJRZCLSLBGN-UHFFFAOYSA-N	302.403	3.612	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCO2)s1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	71750490	LNHQKHQJIGXZOZ-ZQNQSHIBSA-N	317.454	3.718	0	50	DHAA	
COCCC[C@@H]1CCCCN1C(=O)c1ccc2ncccc2c1	82139067	WKOSTMNSLRRDED-KRWDZBQOSA-N	312.413	3.656	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N1CC(N2CCCC[C@H]2C)C1	95498160	QRVDAVAKGPXZNF-CYBMUJFWSA-N	321.852	3.739	0	50	DHAA	
c1coc(-c2nc(CCc3cnccn3)n(C3CCCCC3)n2)c1	96137437	OWDRZZKHMZSZKU-UHFFFAOYSA-N	323.400	3.619	0	50	DHAA	
Cc1cccc([C@H]2CCCN2C(=O)c2[nH]nc3c2CCCC3)c1	132515759	YKYHZXCXHJJGMM-QGZVFWFLSA-N	309.413	3.574	0	50	DHAA	
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2ncccc2c1	149745484	HZXYPJNAWHVIIX-UHFFFAOYSA-N	308.297	3.787	0	50	DHAA	
CCn1ccc2c(CN3CCC(Cn4ccnc4)CC3)cccc21	216457397	YXYDRSVKSQJICA-UHFFFAOYSA-N	322.456	3.770	0	50	DHAA	
Cc1cccc(Cl)c1C(=O)N1CCCC[C@@H]1CCC(=O)O	218779287	VDXQGSUOTCDAGT-GFCCVEGCSA-N	309.793	3.508	0	50	DHAA	
CCCC[C@@H](NCc1cc(C)nc(N(C)C)n1)c1ccccc1	239869311	CYEWJOJNFVJUDA-GOSISDBHSA-N	312.461	3.872	0	50	DHAA	
Cc1ccc2[nH]c(C3CCN(C(=O)C4CC=CC4)CC3)nc2c1	240936886	SFKADKXXRRHEFJ-UHFFFAOYSA-N	309.413	3.544	0	50	DHAA	
CC(C)n1ccc2c(OCC(=O)Nc3nccs3)cccc21	253414102	WMHZQCUHDRUQDU-UHFFFAOYSA-N	315.398	3.696	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc([C@H](C)C(=O)O)c2)sc1C	263365949	ZWSYGKXTPHLIGR-JTQLQIEISA-N	303.383	3.805	0	50	DHAA	
Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1	284072811	MTJLLGCPXHYQCO-UHFFFAOYSA-N	320.414	3.832	0	50	DHAA	
CC(C)[C@H](NC(=O)CCN1CCCCCCC1)c1cccnc1	299761832	ZXOIPEXEMJIWKQ-IBGZPJMESA-N	317.477	3.551	0	50	DHAA	
O=C(C1=CCCC1)N1CCC(c2[nH]ncc2-c2ccccc2)CC1	299794504	JRDWIKZOMSHSNG-UHFFFAOYSA-N	321.424	3.893	0	50	DHAA	
CCOC(=O)Nc1ccc(OCc2oc(CC)nc2C)cc1	408525382	ZLWGVYDKJWFSLS-UHFFFAOYSA-N	304.346	3.693	0	50	DHAA	
Cc1cccc([C@@H](NC(=O)c2ccc(C)n2C(F)F)C2CC2)n1	426361948	NPFCYXRZZSJTFZ-HNNXBMFYSA-N	319.355	3.776	0	50	DHAA	
CC1(c2ccccc2)CN(C(=O)NC2CCC(F)(F)CC2)C1	621490773	USMYBAAIYQNWDX-UHFFFAOYSA-N	308.372	3.547	0	50	DHAA	
O=C(NCc1cc2ccccc2o1)c1ccc(CN2CCCC2)o1	670437953	GGDNQUCBHZCWKG-UHFFFAOYSA-N	324.380	3.552	0	50	DHAA	
Cc1ncc(Cc2nc(O)c3c4c(sc3n2)CCCCC4)o1	952993598	GYIALMMEZZWHMW-UHFFFAOYSA-N	315.398	3.553	0	50	DHAA	
Cc1ccc(F)c(C(=O)Nc2nc(C)n(C(C)C)n2)c1Cl	2100556411	MPHSEKWFDDURHR-UHFFFAOYSA-N	310.760	3.521	0	50	DHAA	
Cc1ccc2[nH]c(CNc3cncc(CN(C)C)c3)cc2c1C	2325798379	ZXMBFFLQQCUHEP-UHFFFAOYSA-N	308.429	3.853	0	50	DHAA	
O=C(Cc1c(Cl)cccc1Cl)O[C@@H]1CCC2(COC2)C1	2325799665	OEKTYWXUGJESOI-SNVBAGLBSA-N	315.196	3.648	0	50	DHAA	
O=C(Cc1c[nH]c2cccnc12)NCc1ccc2sccc2c1	2325823947	JLAKWIKMEBVUMT-UHFFFAOYSA-N	321.405	3.637	0	50	DHAA	
O=C(Cc1ccccc1)Nc1nnc(CCc2ccccc2)s1	194549	ZWUCPSQQKXAROB-UHFFFAOYSA-N	323.421	3.505	0	50	DHAA	
COc1ccccc1N1CCN(Cc2cc(C)ccc2C)CC1	292099	HCLPOFYOEYTQRK-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccn1	352152	WJVLMPBAYGZROF-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)O[C@H]2CCC[C@@H](C)C2)cc1	399733	QDMCVMQSCWMEDQ-DOMZBBRYSA-N	305.374	3.991	0	50	DHAA	
CCOC(=O)c1c(NC(=O)Cc2cccs2)sc(C)c1C	436909	XMOHKGKTNFBJNW-UHFFFAOYSA-N	323.439	3.784	0	50	DHAA	
S=C(NCc1ccc2c(c1)OCO2)Nc1ccccc1Cl	450477	SGRPXXZDEZDYQN-UHFFFAOYSA-N	320.801	3.555	0	50	DHAA	
CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccco1	464771	SKLSMOLPCPHRKI-NSHDSACASA-N	302.399	3.920	0	50	DHAA	
Cc1nc(NC(=O)COc2cccc3ccccc23)sc1C	613914	FYIQIWLWNSGMAZ-UHFFFAOYSA-N	312.394	3.931	0	50	DHAA	
COc1ccc(-c2cnc(NCc3cccc(OC)c3)n2C)cc1	819125	LCVOJBGSGIOMKF-UHFFFAOYSA-N	323.396	3.716	0	50	DHAA	
C[C@H]1CCc2nc(NC(=O)c3ccc(F)c(F)c3)sc2C1	1506334	VZLDLRDTGAFUKP-QMMMGPOBSA-N	308.353	3.798	0	50	DHAA	
Cc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1C	2862711	JFGYKZNARITDRO-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
O=C1CCc2ccc(cc2)CCCc2ccc(cc2)CC[C@H]1O	4530406	ZXMPHZXZCNJXNH-HXUWFJFHSA-N	308.421	3.671	0	50	DHAA	
Cc1oc(-c2ccco2)nc1CN(C)[C@H](C)c1nccs1	12112101	HISUFIZNUNWXLA-SNVBAGLBSA-N	303.387	3.893	0	50	DHAA	
O=C(c1cccs1)N1CCO[C@@H](CCCc2ccccc2)C1	15074172	WJTUWJUEAIBNPA-INIZCTEOSA-N	315.438	3.612	0	50	DHAA	
FC(F)(F)c1ccc(CN2CCN(Cc3ccco3)CC2)cc1	19781601	FIYVLVJYYVSCRI-UHFFFAOYSA-N	324.346	3.616	0	50	DHAA	
CCn1ncnc1CN(C)[C@H](CCC(C)C)c1ccccc1	55254794	IKDOJXJOLDWWSU-QGZVFWFLSA-N	300.450	3.907	0	50	DHAA	
Cc1nnc(CN2CCCC[C@@H]2CCc2ccc(O)cc2)s1	72152752	CYEOTCANPYUPGK-OAHLLOKOSA-N	317.458	3.539	0	50	DHAA	
Fc1ccccc1-c1noc(-c2ccc(N3CCCC3)nc2)n1	72408363	SZQGZKLDHMXXOM-UHFFFAOYSA-N	310.332	3.538	0	50	DHAA	
CC[C@H](C)OCC(=O)Nc1cnccc1-c1cccc(F)c1	120426637	WGRZGBAMPOSCOA-LBPRGKRZSA-N	302.349	3.641	0	50	DHAA	
Cc1ccc([C@H]2CCCCN2C(=O)Nc2cc(C)n(C)n2)cc1	121685504	OCIPBIPEISQHBT-MRXNPFEDSA-N	312.417	3.796	0	50	DHAA	
Cc1cc(CNC(=O)N2CC(C)(C)C[C@H]2c2ccccc2)on1	425437328	ZKPJBSWWEJJDKN-INIZCTEOSA-N	313.401	3.666	0	50	DHAA	
CCCNC(=O)c1cccnc1-c1ccc([C@H](C)N(C)C)cc1	426478724	JTGFHCUHUVIDFD-AWEZNQCLSA-N	311.429	3.511	0	50	DHAA	
CCCCN(Cc1cccnc1)C(=O)NCc1ccccc1C	426684504	NULWZEDZKLNWJK-UHFFFAOYSA-N	311.429	3.902	0	50	DHAA	
O=C(Nc1cncc(F)c1)N1CCC[C@@H]1c1ccc(F)cc1F	455386866	IFJXGABZRRHLLW-OAHLLOKOSA-N	321.302	3.868	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)CCc2ccccc2C)C2CC2)c1	534634361	YRBHUUUZJNWFBJ-HXUWFJFHSA-N	308.425	3.899	0	50	DHAA	
Cc1cc(C(F)(F)F)c(N(C)C[C@H](C)c2nccs2)nn1	784251144	GLOZTCHKSDLSLL-QMMMGPOBSA-N	316.352	3.500	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)N1CCC(c2ncc[nH]2)CC1	931222910	OVOGQABHUUSRAD-UHFFFAOYSA-N	315.417	3.628	0	50	DHAA	
CCc1ccccc1NC(=O)N1C[C@H]2CCC[C@](O)(CC)[C@H]2C1	1704296996	BSZVGVXKMBERCA-JTDSTZFVSA-N	316.445	3.654	0	50	DHAA	
c1cn(-c2ccc3c(c2)COC3)c(-c2ccc3c(c2)CCO3)n1	1772810696	OLTKNADJFPUCSX-UHFFFAOYSA-N	304.349	3.504	0	50	DHAA	
FC(F)(F)c1cccc2cc(OC[C@H]3C[N@]3C3CCC3)cnc12	1875379750	WFNLHZKDAASQAK-MCMMXHMISA-N	322.330	3.869	0	50	DHAA	
CC1(C)C[C@]1(NC(=O)c1cccc2c1OCCN2)c1ccccc1	2325794355	ZGIDDZPAVZMHLA-FQEVSTJZSA-N	322.408	3.546	0	50	DHAA	
C[C@H](NCc1cccc(-n2cncn2)c1)c1coc2ccccc12	2325878071	DEEOFQALTYXDBN-AWEZNQCLSA-N	318.380	3.864	0	50	DHAA	
O=C(CSCC(=O)c1ccccc1)Nc1ccccc1Cl	88298	CXZVVLBNAWTVQU-UHFFFAOYSA-N	319.813	3.895	0	50	DHAA	
CC(=O)Nc1ccc(Nc2nc(-c3ccccn3)cs2)cc1	88313	AFODEXXZHGXJOI-UHFFFAOYSA-N	310.382	3.907	0	50	DHAA	
C[C@H]1CN(c2nc(-c3ccccc3)nc3ccccc23)C[C@H](C)O1	143921	ZLUXQEMARSLVRO-GJZGRUSLSA-N	319.408	3.910	0	50	DHAA	
Brc1cccc(Br)c1Br	391568	GMVJKSNPLYBFSO-UHFFFAOYSA-N	314.802	3.974	0	50	DHAA	
CSc1nc(S(=O)(=O)c2ccc(C)cc2)c(Cl)s1	460822	DSMKBTXWNFUGNE-UHFFFAOYSA-N	319.860	3.660	0	50	DHAA	
COc1ccc(OCCCC(=O)Nc2cccc(F)c2)cc1	1778227	MGUXPEAYUGIOEK-UHFFFAOYSA-N	303.333	3.632	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2)cc1	2986909	KTDRPUIBNGFVHW-UHFFFAOYSA-N	312.774	3.506	0	50	DHAA	
O=C(OCc1cccc(Cl)c1)c1ccc(-n2cccn2)cc1	4727721	FXEJUUMDAGXYIY-UHFFFAOYSA-N	312.756	3.883	0	50	DHAA	
O=c1[nH]c(SCc2ccccc2Cl)nc2ccccc12	5091900	QWPPRYFMGVVJIV-UHFFFAOYSA-N	302.786	3.869	0	50	DHAA	
Nc1nc2cc(Cc3ccc4nc(N)sc4c3)ccc2s1	5331445	HEAPJGCMWKTZFP-UHFFFAOYSA-N	312.423	3.661	0	50	DHAA	
O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1	8602143	ZEPMFRGMFWCMJZ-UHFFFAOYSA-N	319.405	3.868	0	50	DHAA	
Cc1c(C(=O)NC2CC(C)(C)NC(C)(C)C2)oc2ccccc12	12274852	DBNUVQZYXKYSCR-UHFFFAOYSA-N	314.429	3.780	0	50	DHAA	
Cc1ccc(C(C)(C)C)c(OCCOCCn2ccnc2)c1	16193332	UFNDFRYXRSZTOP-UHFFFAOYSA-N	302.418	3.585	0	50	DHAA	
Clc1ccccc1OC1CCN(CCc2ccccn2)CC1	19595507	BMNDFWQLWYMSGX-UHFFFAOYSA-N	316.832	3.821	0	50	DHAA	
C[C@H]1C(CN2CCOCC2)=C(c2ccccc2)Oc2ccccc21	19855214	APVZLLGXOUFZNY-MRXNPFEDSA-N	321.420	3.926	0	50	DHAA	
CCN1CCN(CCOc2ccc(Cl)cc2C(C)(C)C)CC1	20389831	LZLYWWBJJMMILR-UHFFFAOYSA-N	324.896	3.654	0	50	DHAA	
CCc1[nH]c([C@H]2CC(=O)N(CC(C)C)C2)nc1-c1ccccc1	23369429	NHJUIKJDKRNFOS-HNNXBMFYSA-N	311.429	3.611	0	50	DHAA	
Cc1ccc(N2CCN(Cc3cc(F)ccc3F)CC2)cc1	55142191	MKJYOFABTHKRQF-UHFFFAOYSA-N	302.368	3.595	0	50	DHAA	
COc1cccc(Cl)c1-c1ccc2nc([C@@H](C)O)[nH]c2c1	67867887	YLORKKPYRJSTIR-SECBINFHSA-N	302.761	3.945	0	50	DHAA	
Cc1nc[nH]c1CN1CCCC[C@H]1c1ccc(CN(C)C)cc1	72408262	OJCIQHIFIPCNJT-IBGZPJMESA-N	312.461	3.507	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1c[nH]nc1-c1ccccc1	97495140	CGDGZDFPXDTCJG-QGZVFWFLSA-N	320.396	3.695	0	50	DHAA	
CNc1ccnc(-c2cccc(OCc3cccc(OC)c3)c2)n1	97572218	ZGPXEFURSYTWKW-UHFFFAOYSA-N	321.380	3.773	0	50	DHAA	
CC[C@H](NC[C@@H](O)c1ccccc1F)c1ccccc1OC	192931431	XGRUIBZHBGRVKO-DLBZAZTESA-N	303.377	3.609	0	50	DHAA	
CCC[C@H]1CN(Cc2ccccc2C(F)(F)F)C[C@@H]1N(C)C	212537921	JYJYCEOCYSQAJY-HOCLYGCPSA-N	314.395	3.868	0	50	DHAA	
Cc1cccc(CNc2cc([C@H]3C[C@H](N)C3)nc(C3CC3)n2)c1C	244894043	YYVHWNAAOHKPMJ-QAQDUYKDSA-N	322.456	3.788	0	50	DHAA	
CN(Cc1cncn1C1CCCCC1)Cc1cnc2ccccn12	252478842	AVTWQIRPHJWBDU-UHFFFAOYSA-N	323.444	3.668	0	50	DHAA	
CCCON/C(=C(\C)N=O)c1ccc(OC(F)(F)F)cc1	252540375	PGCZYIMNWBPEIA-FMIVXFBMSA-N	304.268	3.971	0	50	DHAA	
c1ccc2c(c1)CC[C@H]2Nc1ncncc1-c1nc(C2CC2)no1	263619419	YOZINJIWEXIGLO-OAHLLOKOSA-N	319.368	3.503	0	50	DHAA	
Cc1ccc(NC(=O)c2cncc(C(F)(F)F)c2)c2[nH]ncc12	345186195	KJQGEBOHLLRDMY-UHFFFAOYSA-N	320.274	3.537	0	50	DHAA	
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)Nc1nc2c(Cl)cccc2s1	407957851	NBNPUJAXCCATDQ-SXMVTHIZSA-N	310.806	3.702	0	50	DHAA	
CCc1ccc(NC(=O)N2CC(COC)(C3CCC3)C2)cc1F	666425824	BJZXTDVCVLILQJ-UHFFFAOYSA-N	320.408	3.669	0	50	DHAA	
CCc1nccn1C[C@H](C)NCCSc1ccc(C)cc1	1529100671	VTSVVJPBKDYYHG-HNNXBMFYSA-N	303.475	3.524	0	50	DHAA	
Cc1cccn2ncc(C(=O)N[C@@H](C)c3ccc4[nH]ccc4c3)c12	1772813661	MQLJSJLMKSXLEJ-ZDUSSCGKSA-N	318.380	3.615	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1cc(C(=O)NC(C)C)ccn1	1772814082	JCLBFFCMOWGBTD-UHFFFAOYSA-N	304.777	3.554	0	50	DHAA	
Fc1cccc2ccc(-c3nccn3C[C@@H]3CC3(F)F)nc12	1857696359	XEELCEUANLPNDP-NSHDSACASA-N	303.287	3.893	0	50	DHAA	
O=C(Nc1ccc2cccnc2c1)c1ccc(C2(F)COC2)cc1	1875331847	FHZHHMUJTYOOQD-UHFFFAOYSA-N	322.339	3.682	0	50	DHAA	
Cc1cc(C2CC2)ncc1C(=O)N[C@H](c1cccnc1)C1CC1	2325767659	PCFWAPIZYZAAGX-SFHVURJKSA-N	307.397	3.544	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc2c(c1)OCO2	61436	DVHOJVOYQWPNEA-UHFFFAOYSA-N	322.320	3.631	0	50	DHAA	
Cc1cccc(C)c1NC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C	302590	AKQGMGRLHJGDPJ-CQSZACIVSA-N	318.417	3.641	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(OC(F)(F)F)cc1	359355	KYYVYHCCVUHTEP-UHFFFAOYSA-N	311.259	3.846	0	50	DHAA	
CC(=O)Nc1ccc(OCc2cccc(Br)c2)cc1	471275	OVSXSJARQOMQQW-UHFFFAOYSA-N	320.186	3.987	0	50	DHAA	
Clc1ccc(OCCOCCN2CCCCC2)c(Cl)c1	2896387	RCCDBSQLMMGVNJ-UHFFFAOYSA-N	318.244	3.875	0	50	DHAA	
Cc1cc(C)cc(C[C@](O)(c2ccccc2)[C@H](C)CN(C)C)c1	3200659	LUNIEBFSQFLIRQ-WIYYLYMNSA-N	311.469	3.931	0	50	DHAA	
Cc1cc(C)c2c(N)c([S@@](=O)Cc3ccccc3)sc2n1	4638943	GPBBBKNSNZATKM-OAQYLSRUSA-N	316.451	3.803	0	50	DHAA	
CNCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1	4657684	QTPOTNHQSUXSIX-UHFFFAOYSA-N	309.768	3.786	0	50	DHAA	
C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2nccnc2c1	4744762	ADPKAOPUNVULGG-LBPRGKRZSA-N	321.355	3.750	0	50	DHAA	
Cc1ccccc1-c1noc([C@@H](C)NC(=O)c2cccs2)n1	4998374	JBTIZIRWEAJQQF-LLVKDONJSA-N	313.382	3.598	0	50	DHAA	
Cc1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2	5648969	LQLAEIISPBDHAN-UHFFFAOYSA-N	306.394	3.612	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccccc1I	12957461	PPYKNLRMZVGYQL-UHFFFAOYSA-N	319.142	3.638	0	50	DHAA	
CC(C)(C)C(=O)N[C@@H](c1ccc(Cl)cc1)c1cccnc1	15839924	JYBZZGSYYXHONM-HNNXBMFYSA-N	302.805	3.987	0	50	DHAA	
Cc1ccccc1N1CCN(C(=O)c2csc(C)c2C)CC1	16602487	JNJIXTZMRRFFKR-UHFFFAOYSA-N	314.454	3.636	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)N[C@H](C)Cc3ccncc3)cc2c1	55370874	BYCXLDCBCPDSBW-CQSZACIVSA-N	319.408	3.608	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1ccc(CCC(C)(C)O)cc1	72410381	WTPJXABONQTNST-UHFFFAOYSA-N	311.425	3.662	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1ccc(Oc2ncccn2)cc1	72437123	UDLGCCLMVXFCQN-OAHLLOKOSA-N	311.385	3.674	0	50	DHAA	
Cc1cccc(C2(NC(=O)c3ccc4[nH]c(C)nc4c3)CC2)c1	97098799	UDSRAASHPVWXQG-UHFFFAOYSA-N	305.381	3.599	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(F)cc3)C2=O)cc1	100583654	SEDFOGDTFCJYFG-OAHLLOKOSA-N	315.369	3.558	0	50	DHAA	
COc1ccc(NC(=O)NCc2ccsc2)c2ncccc12	170598177	BEZCBHGKZKWXJD-UHFFFAOYSA-N	313.382	3.627	0	50	DHAA	
COCc1cc(CNCC2=Cc3ccccc3OC2)ccc1F	171646605	AAVDFNJOPGSBJF-UHFFFAOYSA-N	313.372	3.538	0	50	DHAA	
O=C(c1cccc([C@@H]2CCCNC2)c1)N1CCC2(CCCC2)C1	215788250	QFYGQOSEBMRQFF-GOSISDBHSA-N	312.457	3.560	0	50	DHAA	
COc1ccc2nc(C)cc(C(=O)O[C@@]3(C)CCSC3)c2c1	225688904	TUQVUXSMZFNUSX-KRWDZBQOSA-N	317.410	3.604	0	50	DHAA	
C[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CC[C@@H](N)C1)C1CC1	237434138	XCXBACQGNHRYGS-JHJVBQTASA-N	306.837	3.519	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@H](N[C@H]2CCCc3sccc32)C1	252476801	BWGRJYMAQGUNDJ-OOVWBHHBSA-N	311.516	3.795	0	50	DHAA	
CC(C)(C)c1noc(-c2cc3n(n2)C[C@H](c2ccccc2)OC3)n1	263615132	ASMPKOKFNCXKQR-OAHLLOKOSA-N	324.384	3.502	0	50	DHAA	
Cc1ccc([C@@H](C)N(C)C(=O)Nc2ccn(C(C)C)n2)cc1	280523731	OFJKOAPOYHOAPB-CQSZACIVSA-N	300.406	3.997	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@@H]2C[C@@H]2c2cccnc2)o1	299744854	UXJXXNQTTUPJQO-YJNKXOJESA-N	313.401	3.654	0	50	DHAA	
Cc1cc(Cl)cc(CN[C@H]2CCO[C@@H]2c2cccnc2)c1	339395284	OSNREZLPBKAELI-DLBZAZTESA-N	302.805	3.663	0	50	DHAA	
O=C(O)C[C@H](NC(=O)c1cccc(C(F)F)c1)c1ccccc1	355547208	OWKBLRNXTSFURJ-AWEZNQCLSA-N	319.307	3.570	0	50	DHAA	
CCSCc1ccc(NC(=O)N2CC[C@H]2C(F)F)cc1	603028533	HDIHWDYJPZPCGI-LBPRGKRZSA-N	300.374	3.811	0	50	DHAA	
Cc1ccc(C)c([C@H](C)NC(=O)c2cc(-c3cccn3C)[nH]n2)c1	952978253	BKBKOJSDAYBSLG-AWEZNQCLSA-N	322.412	3.523	0	50	DHAA	
CCOc1ccc(O[C@H](C)c2nnc(-c3ocnc3C)o2)cc1	1117161662	KOEGHLUBNUSADF-LLVKDONJSA-N	315.329	3.572	0	50	DHAA	
Cc1cccc2nc(CN(C)Cc3cccc(O)c3Cl)[nH]c12	1506415616	ZLWWPUWBGOXTFL-UHFFFAOYSA-N	315.804	3.862	0	50	DHAA	
C[C@@H]1CCN(C(=O)NCCc2cccc(Cl)c2)CC1(C)C	1675363446	LLXGKKISTBEUMA-CYBMUJFWSA-N	308.853	3.960	0	50	DHAA	
CCc1[nH]nc(NC(=O)CCc2c[nH]c3ccccc23)c1CC	1875243084	PCSSEMRDFLNAJH-UHFFFAOYSA-N	310.401	3.587	0	50	DHAA	
CC(=O)CCc1c(C)nc2ccccc2c1-c1cncc(O)c1	1875246998	VSWCNPYISCXTBU-UHFFFAOYSA-N	306.365	3.832	0	50	DHAA	
C[C@@H](c1ccccc1)c1noc(-c2cccc3nc(O)oc23)n1	1875324454	ZKWNYLYDQKAOSN-JTQLQIEISA-N	307.309	3.735	0	50	DHAA	
Clc1cncc(Cl)c1COc1ccc2ncccc2n1	2325855065	GRSZBDAESQKXCW-UHFFFAOYSA-N	306.152	3.911	0	50	DHAA	
CC(=O)Cc1cc(O)c2ccccc2c1OC(=O)c1ccccc1	448455	MHTABERAOBBWMB-UHFFFAOYSA-N	320.344	3.896	0	50	DHAA	
CCc1ccc(C(=O)COC(=O)c2cc(Cl)ccc2O)cc1	482475	SCEHEHHPMLQHMM-UHFFFAOYSA-N	318.756	3.648	0	50	DHAA	
O=C(Nc1ccc2oc(=O)ccc2c1)c1cc2ccccc2o1	567110	USZRKEDNEMHKRM-UHFFFAOYSA-N	305.289	3.792	0	50	DHAA	
Cc1c(C)c2ccc(OC(=O)C3CCCCC3)cc2oc1=O	858781	XMNHQWMJTXDGIA-UHFFFAOYSA-N	300.354	3.896	0	50	DHAA	
CC1(C)CN(c2ccc(Cl)cc2C(=O)c2ccccc2)C1=O	1383236	NPAZGEHGLMRGAQ-UHFFFAOYSA-N	313.784	3.944	0	50	DHAA	
Cn1nc(-c2ccccc2)c([C@@H](O)c2cccs2)c1Cl	1392064	IXENXWCHAVNGCN-AWEZNQCLSA-N	304.802	3.884	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1	1808090	HJIGMSSUEOOHJG-SFHVURJKSA-N	311.381	3.808	0	50	DHAA	
COCCNc1cc(C(C)(C)C)nc2c(-c3ccccc3)cnn12	2212492	WBGDMKWSYCWMJA-UHFFFAOYSA-N	324.428	3.752	0	50	DHAA	
CC[C@@H](C)NCCOCCOc1ccc(Cl)c(Cl)c1	2823412	YWJYJQXGEFJCAM-LLVKDONJSA-N	306.233	3.777	0	50	DHAA	
CCCN(CCC)C[C@@H](O)COc1ccc(C(C)C)c(C)c1	2988616	BNJDJHFZGPHHNE-QGZVFWFLSA-N	307.478	3.980	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1	3560953	KDUXOVMSANXPTK-UHFFFAOYSA-N	311.259	3.846	0	50	DHAA	
O=C(Nc1ccccc1F)OC[C@H]1CCCN2CCCC[C@H]12	4451292	HVIUQKDBHLZZEJ-CZUORRHYSA-N	306.381	3.639	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1	4740621	LNHYRDHXUPSNQF-HNNXBMFYSA-N	324.424	3.786	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccc(CC(=O)OC)cc1)c1ccccc1	4813727	IAROTJHLMLUHTH-QGZVFWFLSA-N	311.381	3.534	0	50	DHAA	
Cc1cc(OC[C@@H](O)CN2CCC[C@H](C)C2)ccc1C(C)C	5028977	OJDWWRKFGQIMLD-RDJZCZTQSA-N	305.462	3.590	0	50	DHAA	
CCN(C[C@H](O)COc1ccc(Cl)cc1)C1CCCCC1	5073823	HBMFAGWAMCXWPH-INIZCTEOSA-N	311.853	3.734	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)c1c(F)cccc1F	5558275	LVUNQOIPWNMCLV-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
Cc1nn2c(=O)c(Cl)c(C)[nH]c2c1-c1ccc(Cl)cc1	5730196	NOMUQDSTXXTCMR-UHFFFAOYSA-N	308.168	3.613	0	50	DHAA	
COc1cc(CNC(=O)c2ccccc2C)ccc1OC(C)C	10542662	CPRDGQCCLVNQAT-UHFFFAOYSA-N	313.397	3.721	0	50	DHAA	
COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)ccc1O	23280335	WGQHBJDZQCLEOZ-UHFFFAOYSA-N	313.372	3.829	0	50	DHAA	
Cc1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)ccn1	55244772	ZJWUPKUCGVCFEX-UHFFFAOYSA-N	312.457	3.955	0	50	DHAA	
CCc1nccn1Cc1nc(-c2cccc(F)c2F)oc1C	67758858	SZVGRRNFPAQHPJ-UHFFFAOYSA-N	303.312	3.735	0	50	DHAA	
CCC(=O)NCc1ccccc1-c1cccc(-n2cccn2)c1	67851464	FEJGKPZDLMJCEG-UHFFFAOYSA-N	305.381	3.566	0	50	DHAA	
CCCc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)o1	72132199	UQOYGLBYJOOGPN-UHFFFAOYSA-N	316.420	3.689	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2ccncc2)CC1	77376636	ADRAAYLCGPKVBA-UHFFFAOYSA-N	312.438	3.787	0	50	DHAA	
CN1CCC(OC(=O)[C@H](c2cccs2)[C@@H]2C=CCCC2)CC1	96028038	TUYPAMBSJBATIZ-PBHICJAKSA-N	319.470	3.825	0	50	DHAA	
O=C(Nc1cccc(C(F)F)c1)N1CCO[C@@H](c2ccco2)C1	123338364	LTLYXNVZRNEUFN-CQSZACIVSA-N	322.311	3.823	0	50	DHAA	
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCC4)cc3)o2)cc1	130013618	JZBXSWIIJXFGOK-UHFFFAOYSA-N	319.364	3.558	0	50	DHAA	
Cc1oc(-c2cccs2)nc1CC(=O)OCCC(F)(F)F	130558873	AKZATBLQKVPGSW-UHFFFAOYSA-N	319.304	3.750	0	50	DHAA	
O=C(Nc1ccc2c(c1)COC2)N[C@@H]1C[C@H]1c1cccc(F)c1	193947549	PSQUYFBRYVGZHN-DLBZAZTESA-N	312.344	3.534	0	50	DHAA	
Cc1nc(=O)c(Cl)c(-c2cc(Cl)ccc2OC(C)C)[nH]1	216158392	HSGTWSIILXEIHZ-UHFFFAOYSA-N	313.184	3.839	0	50	DHAA	
COCC[C@H]1CCCCN1C(=O)Nc1ccc2[nH]ccc2c1	299802401	LPCYRICMJNPNSN-OAHLLOKOSA-N	301.390	3.591	0	50	DHAA	
CC[C@@H](Nc1nccc(OC)n1)c1ccccc1OC(F)F	301077799	JMFVBYCKOSXFHX-LLVKDONJSA-N	309.316	3.650	0	50	DHAA	
O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F	339164774	JTJYICWNHAMDCY-UHFFFAOYSA-N	300.264	3.872	0	50	DHAA	
C[C@H]1CN(C(=O)C2CC(C)(C)C2)C[C@@H](c2ccc(F)cc2)O1	375800618	CDQKQMJKKIGQBS-LRDDRELGSA-N	305.393	3.550	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@@H]3c3ccccc3)n[nH]2)cc1	502471552	YCKRHHHVPPGGER-AEFFLSMTSA-N	317.392	3.671	0	50	DHAA	
CCN(CC(F)(F)F)C(=O)N[C@@H](CC(C)C)c1cccnc1	534657513	KGGHRIGBBYAOTO-ZDUSSCGKSA-N	317.355	3.763	0	50	DHAA	
O=C(NC[C@H](c1ccccc1)N1CCCCCC1)c1ccoc1	584892435	FLRUJDXGJWMANQ-GOSISDBHSA-N	312.413	3.627	0	50	DHAA	
C[C@H](O)c1ccc(-c2noc(-c3cc(C4CCC4)on3)n2)cc1	1875298435	AFCPOQGVMBGLMI-JTQLQIEISA-N	311.341	3.712	0	50	DHAA	
Cc1ccc(Cl)c2ccc(N3CC[C@H](c4cnccn4)C3)nc12	2325790737	GPHOJAZGPKFLMO-ZDUSSCGKSA-N	324.815	3.981	0	50	DHAA	
O[C@]1(c2ccc(Cl)cc2)C[n+]2ccccc2N1c1ccccc1	390311	HZBIPJFLGNEBSX-IBGZPJMESA-N	323.803	3.625	0	50	DHAA	
CSc1ccc(NC(=O)Oc2cccc(OC(C)=O)c2)cc1	399717	KKNDXLKYVAWLAE-UHFFFAOYSA-N	317.366	3.945	0	50	DHAA	
S=C(NCc1cccnc1)Nc1ccc(Cl)cc1Cl	446789	VPQWRDCZAJXRPF-UHFFFAOYSA-N	312.225	3.875	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccccc1F	453695	VWPKVULNPVAUKA-UHFFFAOYSA-N	314.360	3.606	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(C)cc2C)c(OC)c1OC	471745	SYDXSKVTVSCSOT-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1ccc(Cl)s1	1055301	IBHMZLPZYKPFAF-UHFFFAOYSA-N	301.776	3.502	0	50	DHAA	
Cc1cccc(C)c1NC(=O)CCC(=O)OCc1ccccc1	2594921	ZVZVRPMCLUHUPN-UHFFFAOYSA-N	311.381	3.766	0	50	DHAA	
CCOc1cc(-c2noc(-c3ccccc3F)n2)ccc1OC	2883304	TVGLEDNLCJUTJP-UHFFFAOYSA-N	314.316	3.950	0	50	DHAA	
CCOc1ccc(Br)cc1CNCc1ccccn1	6701245	NTIJFXATLLRWNV-UHFFFAOYSA-N	321.218	3.533	0	50	DHAA	
CC[C@@H](C)c1ccc(NC(=O)NCCN2CCCCC2)cc1	6731243	LTADXZKUHAHAGS-OAHLLOKOSA-N	303.450	3.808	0	50	DHAA	
O=C(NC1CCCCC1)c1cc(Br)ccc1F	8202435	MOAUDRSITZOWKL-UHFFFAOYSA-N	300.171	3.651	0	50	DHAA	
COc1ccccc1OCCNC(=O)Nc1cc(C)ccc1C	9875145	CTTFMUZYSSDVBC-UHFFFAOYSA-N	314.385	3.513	0	50	DHAA	
CC(=O)[C@H]1CCCN(C(=O)c2oc3c(C)c(C)ccc3c2C)C1	15075419	PGUVCYPFLQJOHQ-HNNXBMFYSA-N	313.397	3.799	0	50	DHAA	
Cc1cc(Cl)cc(C)c1OCCCCCN1CCOCC1	19720521	SHBVSGQMSYOXDI-UHFFFAOYSA-N	311.853	3.838	0	50	DHAA	
Cc1nc2ccc(C(=O)N3CC[C@H]3c3ccccc3)cc2nc1C	45854060	IGBQGAUXUQKDGI-IBGZPJMESA-N	317.392	3.834	0	50	DHAA	
O=C(NCCn1ccc2ccccc21)C1(c2ccc(F)cc2)CC1	91411800	JHAWZEQRMHVSIY-UHFFFAOYSA-N	322.383	3.628	0	50	DHAA	
C[C@H](CN1CCCN(C(=O)c2ccccc2)CC1)c1ccccc1	116877103	WJTQVNAUTRCAPV-GOSISDBHSA-N	322.452	3.638	0	50	DHAA	
C[C@@H](c1ccc(F)cc1)N(C)C(=O)CC[C@@H](N)c1ccccc1	170621407	MCIITRZBDQVJDK-KBXCAEBGSA-N	314.404	3.825	0	50	DHAA	
Cc1nnc([C@@H](C)Oc2cc(Br)cc(F)c2F)o1	195445515	YCBXLMLJLWNBQW-RXMQYKEDSA-N	319.105	3.559	0	50	DHAA	
CC1=CC[C@H]2CN(C(=O)c3ccc(-c4ccn[nH]4)cc3)C[C@H]2C1	216495360	GZCBBQCKTDFFHJ-DLBZAZTESA-N	307.397	3.505	0	50	DHAA	
COc1ccc(Nc2nnc(-c3ccc(C)s3)n2C)cc1	225687070	LTFJPIRDZBYILW-UHFFFAOYSA-N	300.387	3.604	0	50	DHAA	
CC(C)=CCC[C@H](C)CCN1CCO[C@](C)(c2cnn(C)c2)C1	230289388	QBNWOOBCEQVTKT-HKUYNNGSSA-N	319.493	3.740	0	50	DHAA	
CCOCSc1nnc(-c2ccncc2)n1C1CCCCC1	252548725	QHSYITRCPNQJAK-UHFFFAOYSA-N	318.446	3.931	0	50	DHAA	
CCN(C(=O)c1ncccc1CSC)[C@@H](C)c1cccnc1	292412516	NMSKSEYONUUCOE-ZDUSSCGKSA-N	315.442	3.563	0	50	DHAA	
CCOc1cccc([C@@H](C)NCc2cc(OC)cc(C)n2)c1	299646608	KSZHIJXBFBIKAS-CQSZACIVSA-N	300.402	3.648	0	50	DHAA	
CN(C(=O)CNc1ccnc2cc(F)ccc12)C1CCCCC1	362559404	FBWLTPFLKXCBDJ-UHFFFAOYSA-N	315.392	3.577	0	50	DHAA	
Cc1ccc(-c2ccc(OCc3nc(C(=O)O)co3)cc2)cc1	395408846	HHMJAFAFZSHHSQ-UHFFFAOYSA-N	309.321	3.927	0	50	DHAA	
COc1nc2ccccc2cc1-c1c[nH]nc1-c1ccncc1	426730487	USATUZMXXHHZIN-UHFFFAOYSA-N	302.337	3.696	0	50	DHAA	
CCc1ccc2occ(C(=O)N[C@H]3C[C@@H](C)n4ccnc43)c2c1	456414521	IQNAHXVOUILFKP-ABAIWWIYSA-N	309.369	3.628	0	50	DHAA	
Cc1[nH]c2ccc(Cl)cc2c1CCNC(=O)C1CC=CC1	584884363	UVPADYQTUKSZTA-UHFFFAOYSA-N	302.805	3.755	0	50	DHAA	
CCCN1CC(=O)N[C@@H]1c1sc2c(Cl)cccc2c1C	639423208	DAKZXAYCWIEHPV-HNNXBMFYSA-N	308.834	3.704	0	50	DHAA	
CC[C@H](NC(=O)c1ccc2sc(C)nc2c1)c1ncc(C)[nH]1	670453946	IBBKTDIRAXBSGA-LBPRGKRZSA-N	314.414	3.517	0	50	DHAA	
c1ccc(CSCCN[C@@H]2CCN(c3ccccc3)C2)cc1	1506418032	UNUIIQKEZCRNPH-GOSISDBHSA-N	312.482	3.788	0	50	DHAA	
Cc1cccc(C)c1NC(=O)CN(C)CC1(C(F)(F)F)CC1	1615587785	RUAUFAZVBIYAMH-UHFFFAOYSA-N	314.351	3.516	0	50	DHAA	
CO[C@H](C)c1cccc(-c2cnc3c(OC(C)C)nccn23)c1	2356137285	IXYHLOFZKIQVJX-CYBMUJFWSA-N	311.385	3.891	0	50	DHAA	
CCCN1CCC[C@@]2(CCCN2Cc2cccc(F)c2C)C1=O	2356151841	CIZRYALFUKDYLT-LJQANCHMSA-N	318.436	3.501	0	50	DHAA	
Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1	306176	ZDGVMTNVIOUIBS-CYBMUJFWSA-N	324.449	3.940	0	50	DHAA	
O=C(COC(=O)c1ccccc1C(F)(F)F)c1ccccc1	379217	GYKXZKZJYUMHIE-UHFFFAOYSA-N	308.255	3.745	0	50	DHAA	
COc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)no2)c1	423677	YREGKLNJFFMANA-ZDUSSCGKSA-N	322.364	3.841	0	50	DHAA	
COc1cc(NC(=O)c2ccc(C)cc2Cl)cc(OC)c1	457932	GSPYONPTMAWGGB-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
COCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1ccccc1	2882313	DCTDAWGYJLYDIM-UHFFFAOYSA-N	321.302	3.870	0	50	DHAA	
c1csc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c1	4132204	PWZXPQMKNQPOOK-UHFFFAOYSA-N	312.423	3.946	0	50	DHAA	
CCNc1nc(N)c(C(=O)C23CC4CC(CC(C4)C2)C3)s1	4592579	HHDMAKDBPXTCHI-UHFFFAOYSA-N	305.447	3.556	0	50	DHAA	
C[C@@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1	5020542	SEYJPNSFEQBZMZ-LBPRGKRZSA-N	318.214	3.810	0	50	DHAA	
CCn1c(S)nnc1-c1sc(-c2ccccc2)nc1C	5679304	XXTIQGMPSNYHNT-UHFFFAOYSA-N	302.428	3.686	0	50	DHAA	
O=C(c1cccnc1-c1nc2ccccc2s1)N1CCCC1	6661483	CJWBGSPTGFEUTI-UHFFFAOYSA-N	309.394	3.594	0	50	DHAA	
CC1(C)CC(NC(=O)c2csc3c2CCCC3)CC(C)(C)N1	12274849	GMQXDQJTBIXLCS-UHFFFAOYSA-N	320.502	3.666	0	50	DHAA	
Cc1sc(-c2cccc(C(F)(F)F)c2)nc1CC(=O)O	12336487	HSUPZZFFKVGVFA-UHFFFAOYSA-N	301.289	3.764	0	50	DHAA	
CSCCC(=O)N1CCC[C@H](CCc2cccc(F)c2)C1	12580628	LROATAIELONTON-OAHLLOKOSA-N	309.450	3.750	0	50	DHAA	
Fc1ccc(-c2cccc(-c3ccn(C[C@H]4CCCO4)n3)c2)nc1	20513947	CYNDPWTZTCTMFT-QGZVFWFLSA-N	323.371	3.930	0	50	DHAA	
CCC1(CC)C[C@@H]1C(=O)N1CCCC[C@H]1CCn1ccnc1C	20586669	ALKYUQOTAKVKIY-DLBZAZTESA-N	317.477	3.789	0	50	DHAA	
CCn1nccc1[C@H]1CCCN1C(=O)Nc1ccc(Cl)cc1	21791720	WWHNGHJVGBQTKB-CQSZACIVSA-N	318.808	3.925	0	50	DHAA	
COc1cccc([C@H](O)[C@@H](c2ccccc2)c2ccccn2)c1	71767116	JKQIICOUQXAZEI-PMACEKPBSA-N	305.377	3.956	0	50	DHAA	
c1ccc(Cn2ccnc2CN2CCC[C@H]2c2ccccn2)cc1	72140387	MILMWLHNLTYERR-IBGZPJMESA-N	318.424	3.664	0	50	DHAA	
O=C(Nc1cccc(F)c1)c1ccc(Oc2ncccn2)cc1	72437122	JTTPQLAAYYIKFO-UHFFFAOYSA-N	309.300	3.660	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](c3cn(C)c4ccccc34)C2=O)cc1	95482912	BQOYGNYRVQSFRM-MRXNPFEDSA-N	318.376	3.534	0	50	DHAA	
CCc1cc(-c2ccc(F)c3cccnc23)nc(N2CCCC2)n1	97785404	LQNGFHHGWOLDLY-UHFFFAOYSA-N	322.387	3.994	0	50	DHAA	
COc1cc(CNC(C)(C)c2nccs2)c2c(c1)C[C@H](C)O2	116381100	QMKSAKNCAKBCET-NSHDSACASA-N	318.442	3.500	0	50	DHAA	
CC(=O)c1csc(C(=O)Nc2ccc3sncc3c2)c1	170607254	XIPLDXUHBKOLII-UHFFFAOYSA-N	302.380	3.813	0	50	DHAA	
C[C@H](NC(=O)c1cc2sccc2[nH]1)c1ccc(F)c(F)c1	170610203	FGBAHLLCTWZWKN-QMMMGPOBSA-N	306.337	3.999	0	50	DHAA	
C[S@@](=O)Cc1cc(NCc2ccccc2F)ccc1Cl	195559087	GQDOZGBTOWEYQD-HXUWFJFHSA-N	311.809	3.970	0	50	DHAA	
COc1ccccc1-c1nnc(CN[C@@H]2CCC[C@H](C)[C@@H]2C)o1	195568850	VKHCNQVUEUZTGC-KCQAQPDRSA-N	315.417	3.660	0	50	DHAA	
CCCCn1ncc(NC(=O)Nc2ccc(COC)cc2)c1C	241383413	MVDRLUSWHDMEFI-UHFFFAOYSA-N	316.405	3.782	0	50	DHAA	
O=C(c1cc(-c2cc(F)cc3cccnc23)c[nH]1)N1CCCCC1	426544640	FDJTXXWRJNXCSD-UHFFFAOYSA-N	323.371	3.995	0	50	DHAA	
OCCCCN[C@H]1CCC[C@H]1c1ccc(Cl)c(Cl)c1	494490551	YKHQPTMUJFLQQH-WFASDCNBSA-N	302.245	3.992	0	50	DHAA	
CCOc1ccc([C@@H](CC)NC(=O)c2cc(C(F)F)[nH]n2)cc1	822656500	WVFCXFCYFCIWPV-GFCCVEGCSA-N	323.343	3.627	0	50	DHAA	
Cc1nnc([C@H]2CCCN(C(=O)C=C3CCC(C)CC3)[C@H]2C)o1	886084800	HZVSKOWOOITNFM-XGFYENRKSA-N	317.433	3.609	0	50	DHAA	
CC(C)c1noc(C2CCN(C3Cc4ccccc4C3)CC2)n1	1506401384	QNTIGMRRUIRZCG-UHFFFAOYSA-N	311.429	3.540	0	50	DHAA	
CC(C)c1ncncc1NC(=O)[C@@H](C)c1cccc(Cl)c1	1875297252	IIAXXCLFCNEBRQ-NSHDSACASA-N	303.793	3.996	0	50	DHAA	
FC(F)(F)Cn1ccc(CNc2ccc3cnccc3c2)n1	2325857536	FRUQZIWJIZFNBS-UHFFFAOYSA-N	306.291	3.606	0	50	DHAA	
COC(=O)c1c(C)oc2ccc(OC(=O)c3ccccc3)cc12	86273	PQLDCFMCKOSCNJ-UHFFFAOYSA-N	310.305	3.747	0	50	DHAA	biogenic
Cc1cc(C)c(OC[C@@H](O)Cn2c(C)nc3ccccc32)c(C)c1	106882	QBPPMGBKEIAENS-KRWDZBQOSA-N	324.424	3.710	0	50	DHAA	
O=C(COc1ccc(Cl)c2cccnc12)Nc1ccccc1	472267	XUJMCSGNKLWLGK-UHFFFAOYSA-N	312.756	3.906	0	50	DHAA	
COc1cccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1	579659	HLTOYLAUSOXNHC-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
Cc1cccc2sc(NC(=O)CSc3ccccn3)nc12	617734	TVICTGJBAXJAEF-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
CCOc1ccccc1-c1nc2ccc(Cl)cc2c(=O)o1	2873896	JAZUPUPFROLUEB-UHFFFAOYSA-N	301.729	3.907	0	50	DHAA	
O=C(CNc1ccc(F)cc1)c1ccc(Br)cc1	6221265	DFONOZAUAHHSSI-UHFFFAOYSA-N	308.150	3.883	0	50	DHAA	
Cc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1C	8021741	TZZXIFDQMANVSB-UHFFFAOYSA-N	324.359	3.584	0	50	DHAA	
CCc1cccc2c(C(=O)C(=O)Nc3cccc(C)c3)c[nH]c12	16490142	YQNNELOEWAYTRW-UHFFFAOYSA-N	306.365	3.860	0	50	DHAA	
CC(C)CN(Cc1ccsc1)C(=O)c1ncc(F)cc1F	55358387	FHEBWBSAKRWJMX-UHFFFAOYSA-N	310.369	3.720	0	50	DHAA	
CCSCCN(C(=O)CC1CCOCC1)C1CCCCC1	55401116	IXVNANOJIBHIAZ-UHFFFAOYSA-N	313.507	3.718	0	50	DHAA	
CCOc1ccccc1[C@@H]1C[C@H](NC(C)=O)C[C@H](C(C)(C)C)O1	65408400	SZLQPVQURLGNIA-JCGIZDLHSA-N	319.445	3.856	0	50	DHAA	
Cc1c(CNc2cc([C@H]3CCCNC3)ncn2)oc2ccccc12	67641860	IWCRZYFSPGFSFI-AWEZNQCLSA-N	322.412	3.610	0	50	DHAA	
Fc1ccccc1OC[C@@H]1CCCN(Cc2ccncc2)C1	72147808	XSAZSLWNVFQAKC-MRXNPFEDSA-N	300.377	3.512	0	50	DHAA	
Fc1cccc(Cl)c1OCc1nc(-c2ccccn2)no1	72168869	YYBHFYHATUQNAB-UHFFFAOYSA-N	305.696	3.503	0	50	DHAA	
Nc1ccccc1SCCC(=O)N1CCCc2ccccc21	74941361	HMBGBCHVTIYELI-UHFFFAOYSA-N	312.438	3.730	0	50	DHAA	
O=C(NCCc1c[nH]cn1)Nc1ccc(C2CCCCC2)cc1	96137609	DRTZZGPDDXJMEY-UHFFFAOYSA-N	312.417	3.822	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2c(Br)cccc21	117369980	KAHIZLGGWIWOGJ-GFCCVEGCSA-N	312.207	3.961	0	50	DHAA	
COCC(=O)N1C[C@@H](NCC(F)(F)C(F)F)[C@H](c2cnn(C)c2)C1	160238963	HASVYNFQNLFDMX-HNNXBMFYSA-N	352.332	0.851	0	50	DHAA	
C[C@H]1CCc2c(F)cccc2[C@@H]1NC(=O)NCc1ccoc1	175448556	GCIGDXRCGJXEIY-MEDUHNTESA-N	302.349	3.542	0	50	DHAA	
COc1cc(-c2noc(-c3ccccc3OCC3CC3)n2)ccn1	193207388	APWPWVMNVIZAMM-UHFFFAOYSA-N	323.352	3.596	0	50	DHAA	
C[C@@H](c1ccncn1)N(C)Cc1ccccc1OC1CCCC1	215608365	JYCVUGDGPOWLAZ-HNNXBMFYSA-N	311.429	3.991	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2n[nH]c3ccccc23)no1	222322828	AHENUROAOYEBSQ-HNNXBMFYSA-N	324.384	3.652	0	50	DHAA	
CCC(=O)N[C@H]1CCCN(CCc2ccc(C(C)(C)C)cc2)C1	225638372	RYTFVTQFUNEEJP-SFHVURJKSA-N	316.489	3.517	0	50	DHAA	
CSCc1cccnc1C(=O)N[C@@H]1CC[C@@H]1c1ccccc1	598304440	FUTMDDJPGXCGQB-HZPDHXFCSA-N	312.438	3.621	0	50	DHAA	
CN(Cc1cccc2cccnc12)C1CSCCSC1	670441965	MNMNKIKBTDBQMS-UHFFFAOYSA-N	304.484	3.515	0	50	DHAA	
CCn1nc(C)cc1C(=O)Nc1ccc2c(Cl)cccc2n1	672107171	PRGXQKULWBJDFI-UHFFFAOYSA-N	314.776	3.665	0	50	DHAA	
Cc1ccccc1N1CCC(N(C)CC[C@H]2CCCCO2)CC1	952977336	MKTMGBXINCYNCG-LJQANCHMSA-N	316.489	3.855	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C/C=C/c3ccc(OC)cc3)C[C@@H]21	1704299032	NEFZSPDMJPWXTN-MWPBCCPNSA-N	315.457	3.581	0	50	DHAA	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2ccc([C@@H]3CCOC3)cc2)C1	1875285581	RNIWBWLCCBYZRZ-IIDMSEBBSA-N	301.430	3.841	0	50	DHAA	
COc1ccc(C(=O)Oc2ccccc2C)cc1Br	45892	LMNGEYLDZMOURM-UHFFFAOYSA-N	321.170	3.985	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1C	386398	QEWVERPHGPURGT-UHFFFAOYSA-N	321.323	3.922	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	398702	YRHPZOHJQBKKAC-ZJUUUORDSA-N	314.168	3.599	0	50	DHAA	
CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccc(OC)cc1	442223	HXKUMBHPLNTMEK-AWEZNQCLSA-N	313.397	3.972	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1C	471001	WHSDJCMKMFKPHC-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
Cc1ccc(N[C@@H](CC(=O)c2ccccc2)C(=O)O)cc1Cl	521050	CWDARYKLTKILHM-HNNXBMFYSA-N	317.772	3.787	0	50	DHAA	
CSc1ccccc1C(=O)Nc1ccc(NC(C)=O)cc1	3017519	IXILTLIVLYHJBV-UHFFFAOYSA-N	300.383	3.619	0	50	DHAA	
O=C(O)C[C@H](c1ccc(Cl)cc1)N1Cc2ccccc2C1=O	3855942	JTWQKGBPZUZCAC-OAHLLOKOSA-N	315.756	3.512	0	50	DHAA	
CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1	5046273	ISUZMVIZAFVDGK-UHFFFAOYSA-N	308.425	3.520	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	5909012	YCBDARFIOKMGMT-LSDHHAIUSA-N	303.402	3.641	0	50	DHAA	
CCCc1ccc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)O)cc1	17053439	ILIKUTBESPAALJ-YQEWQEHLSA-N	315.413	3.715	0	50	DHAA	
CCOC(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1	19632983	NLUVMWUIPNPANU-UHFFFAOYSA-N	324.424	3.628	0	50	DHAA	
CCc1ccc(CN2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1	19842385	YQPHRNDPMZKEPU-FXAWDEMLSA-N	300.490	3.945	0	50	DHAA	
C[C@@]12CCCCC1=N[C@@H](c1ccc(Br)cc1)N2O	23114666	YDHRIITUKRMOGQ-ZIAGYGMSSA-N	309.207	3.926	0	50	DHAA	
Cc1ccc(C)c(OCC(=O)N(C)[C@@H](C)c2nccs2)c1C	55118795	YUMAGZKFTVLGHY-AWEZNQCLSA-N	318.442	3.667	0	50	DHAA	
COc1ccc(CN(Cc2ccco2)[C@H](C)C(C)C)cc1CO	55326215	OKGLRNGOQJKKBX-OAHLLOKOSA-N	317.429	3.827	0	50	DHAA	
CN(Cc1ncccc1C(=O)O)C[C@]1(c2ccccc2)CC1(C)C	65410823	CGXRFPYLRJGRTK-FQEVSTJZSA-N	324.424	3.580	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)N3CCC[C@@H](c4ncc[nH]4)C3)cc2c1C	77487557	MPBRMZRZMNMTDU-OAHLLOKOSA-N	322.412	3.528	0	50	DHAA	
C[C@@H]1OCC[C@@H]1Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C	195551644	TYVRJRDLAVHGDR-WFASDCNBSA-N	318.417	3.574	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@H]2CN(Cc3ccccc3)CC[C@@H]21	201157355	DEZFOMKNEZXHRG-IRXDYDNUSA-N	316.445	3.518	0	50	DHAA	
OC[C@@H]1CCCN1CC(Cc1ccccc1)Cc1ccccc1	225419866	VMHJIVLDMQOFPT-NRFANRHFSA-N	309.453	3.545	0	50	DHAA	
C=Cc1ccc(C(=O)N(C)c2ncccc2Br)cc1	328590628	ZLEDOWVLYYCZFN-UHFFFAOYSA-N	317.186	3.764	0	50	DHAA	
COCC1(CNCc2cc(Cl)cc(Cl)c2OC)CCC1	337248427	IRMQKBNMRFIUMG-UHFFFAOYSA-N	318.244	3.908	0	50	DHAA	
C[C@@H](NCc1cnc(N(C)C)n1C)c1csc2ccccc12	840895223	ZDGJCRCFQSEXFZ-GFCCVEGCSA-N	314.458	3.552	0	50	DHAA	
COC[C@H](C)N(Cc1cccc(F)c1)Cc1ncccc1C	1529120321	WZANDUGAAQAETO-HNNXBMFYSA-N	302.393	3.566	0	50	DHAA	
C[C@@]12C[C@@H]1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2	1772811494	XONMUAWNTNIUPC-NQIIRXRSSA-N	321.420	3.677	0	50	DHAA	
Cc1nc2ccc(C(=O)NC[C@H]3CC[C@@H]4CCC[C@@H]43)cc2nc1C	1857690761	RMZXLGPWMMXORX-UAGQMJEPSA-N	323.440	3.803	0	50	DHAA	
Nc1cccc(Nc2ncnc3ccc(Br)cc23)c1	1857796600	VNHPMGVRCGVYLP-UHFFFAOYSA-N	315.174	3.718	0	50	DHAA	
O=C(O[C@H]1COC[C@H]1CC1CC1)c1cccc(-c2ccncc2)c1	1875339423	JESHJESKUCIZKX-MOPGFXCFSA-N	323.392	3.721	0	50	DHAA	
COc1ccc2ccnc([C@@H](C)NCc3ncsc3C)c2c1	2325783587	KCLODNSEFJKBNO-LLVKDONJSA-N	313.426	3.859	0	50	DHAA	
CC(C)(C)c1ocnc1CSc1ncc2c(n1)CCCC2=O	2325803037	KGXZFQMPIPGYKS-UHFFFAOYSA-N	317.414	3.573	0	50	DHAA	
CCC[C@H](C)c1cc(=NC(=O)Nc2cc(Cl)ncc2C)[nH][nH]1	2325840554	FWWAIQDSBPXBQQ-VIFPVBQESA-N	321.812	3.736	0	50	DHAA	
C[C@H]1CC[C@H]2CN=C(NCc3c(Cl)cccc3Cl)N2C1	2325864121	HFMPWMDRKKNSKP-QWRGUYRKSA-N	312.244	3.553	0	50	DHAA	
O=C(C[C@](O)(c1ccccc1)C(F)(F)F)c1cccs1	53611	DRBLFYFYWKRWMI-ZDUSSCGKSA-N	300.301	3.771	0	50	DHAA	
O=C(CCCC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1	143512	DFSPOKYYXAOOJE-UHFFFAOYSA-N	318.323	3.712	0	50	DHAA	
C[C@@H](c1ccccc1)[C@@H](CC(=O)O)C(=O)Nc1ccc(F)cc1	217538	LUZOPIUNJBJASD-BLLLJJGKSA-N	315.344	3.659	0	50	DHAA	
CCc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1	300529	IOPVNUHQBOSCLS-UHFFFAOYSA-N	303.427	3.975	0	50	DHAA	
CC[C@@H](NC(=O)c1cncc(Br)c1)c1ccccc1	302626	GSONOHQUYCWEFY-CQSZACIVSA-N	319.202	3.725	0	50	DHAA	
CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2C(N)=O)cc1	442423	BDIJIDPPFZISFQ-JLHYYAGUSA-N	322.408	3.735	0	50	DHAA	
Cc1cc(C)c(C)c(OCC(=O)N2CCCc3ccccc32)c1	469630	XJRWXQKLFWXCCB-UHFFFAOYSA-N	309.409	3.970	0	50	DHAA	
CCC(=O)Oc1ccc(-c2nc(-c3ccc(OC)cc3)no2)cc1	4843015	CJNRYCGWTYAWON-UHFFFAOYSA-N	324.336	3.728	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2cccc(NC(C)=O)c2)cc1	6698731	BMNLKHWSNQLNSA-UHFFFAOYSA-N	313.357	3.688	0	50	DHAA	
COc1ccc(-c2ccc(CCC(=O)N3CCCCC3)o2)cc1	15867459	FHONOPHEKXTXFQ-UHFFFAOYSA-N	313.397	3.900	0	50	DHAA	
O=C(O)c1nc2cc(Cl)c(Cl)cc2nc1C(F)(F)F	16159711	LPBAQAAQTHCFIO-UHFFFAOYSA-N	311.046	3.654	0	50	DHAA	in-vitro
CC[C@H](CO)N(Cc1csc(C(C)=O)c1)Cc1cccs1	55042140	ONWFSTJVWXTSDK-CQSZACIVSA-N	323.483	3.785	0	50	DHAA	
Cc1nn(C)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2	72117689	MXGMJGGIUISRII-SECBINFHSA-N	310.184	3.509	0	50	DHAA	
COC(=O)c1cccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1	95743199	YPSXKQOXINPENS-UHFFFAOYSA-N	319.401	3.588	0	50	DHAA	
CCCn1c(C(=O)N[C@@H](C)c2ccccn2)cc2ccccc21	188573474	IJOJAJBHSSJCAP-AWEZNQCLSA-N	307.397	3.937	0	50	DHAA	
Cc1c([C@H](C)NC(=O)[C@@](C)(N)c2ccccc2)oc2ccccc12	195250446	ROBRQKIKNRNHKT-XOBRGWDASA-N	322.408	3.793	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2nccn2Cc2ccccc2)on1	244690996	JATBBDSZEQJSQR-KRWDZBQOSA-N	322.412	3.565	0	50	DHAA	
C[C@@H]1C[C@@H](C(=O)Nc2sccc2C(=O)C(C)(C)C)CCO1	271986478	PJRIVHDLPIGUCL-MNOVXSKESA-N	309.431	3.731	0	50	DHAA	
CC[C@H]1CCCC[C@@H]1OCC(=O)Nc1c(C(F)F)n[nH]c1C	274536302	RRBHVRJMFNDUTQ-QWRGUYRKSA-N	315.364	3.580	0	50	DHAA	
COc1cccc(CCC(=O)N[C@@H](c2ncccc2C)C2CC2)c1	299769139	NPHYFADPWGSAST-HXUWFJFHSA-N	324.424	3.599	0	50	DHAA	
Cc1ccc2c(c1)CC[C@H](c1nc(-c3c(C)noc3C)no1)O2	333235148	OZRORYGCPDRWLR-CQSZACIVSA-N	311.341	3.716	0	50	DHAA	
CC(C)c1nc(-c2noc(-c3cc4n(n3)CCCC4)n2)cs1	888101980	WIBYFJMBSMNUNR-UHFFFAOYSA-N	315.402	3.516	0	50	DHAA	
CN(Cc1ccc(Cl)o1)C[C@H]1CCN(c2ccccc2)C1	952863970	GZFXHZAECFSLCC-CQSZACIVSA-N	304.821	3.891	0	50	DHAA	
CC(C)(C)OC(=O)N1C[C@@H](C2CCCCC2)CC[C@H]1C(=O)O	1857779646	UWHLSLLTECOQIP-KBPBESRZSA-N	311.422	3.667	0	50	DHAA	
C=CC(=O)N(Cc1ccc(C)cc1C)C1CCC(OC)CC1	1875382904	WURMOAVPPISROJ-UHFFFAOYSA-N	301.430	3.776	0	50	DHAA	
CC1(C)CC[C@H](NC(=O)c2c[nH]nc2-c2cccc(F)c2)C1	2325875087	FVIYBIQPNVKVJK-ZDUSSCGKSA-N	301.365	3.524	0	50	DHAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1ccc(-c2ccccn2)cc1	2356165412	HJLDZGQMHKJZOG-BWTSREIZSA-N	308.425	3.626	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)N1CCc2ccccc2C1	30823	ZKJOAIHEMWZBCF-UHFFFAOYSA-N	301.773	3.547	0	50	DHAA	
Cc1cc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)no1	99302	BBOOFYWCKJHZMN-UHFFFAOYSA-N	322.320	3.601	0	50	DHAA	
O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2ccccc2o1	278976	PYHOACAUBGDGTK-UHFFFAOYSA-N	322.364	3.522	0	50	DHAA	
CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CC)ccc1-2	312691	ZRNDTHFMFAEKRO-UHFFFAOYSA-N	308.381	3.955	0	50	DHAA	
Cc1ccc(N[C@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)cc1	364550	YRSHIEBBIPHURJ-GFCCVEGCSA-N	323.651	3.875	0	50	DHAA	
Cc1ccc(C)c(NC(=S)NC(=O)c2ccc(F)cc2)c1	452058	CHJVNSHYEBYJOD-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
COc1ccccc1C(=O)Nc1nc2c(s1)C[C@H](C)CC2	618665	ZTRONNUTSZLVMA-SNVBAGLBSA-N	302.399	3.529	0	50	DHAA	
COc1ccc(C2(C(=O)NCCc3ccccc3)CCCC2)cc1	618965	CNJVSBUCORVTHU-UHFFFAOYSA-N	323.436	3.866	0	50	DHAA	
O=C1CCCCN1c1cc(C(F)(F)F)ccc1Br	2524342	ZUXYXQMGYJUMLU-UHFFFAOYSA-N	322.124	3.985	0	50	DHAA	in-vitro
O=C1c2ccccc2C(=O)N1c1nc(-c2cccs2)cs1	2867427	BXUWNKLFWGQUJH-UHFFFAOYSA-N	312.375	3.672	0	50	DHAA	
Cc1cccc(C(=O)OCc2ccccc2Br)c1O	2880253	OHTZMPFUFZGDML-UHFFFAOYSA-N	321.170	3.820	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)C1CCCCC1	4834675	LATDRLCMGRPYLV-UHFFFAOYSA-N	302.418	3.735	0	50	DHAA	
COc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1OC	4891844	RXLGHNRSQIUWTM-UHFFFAOYSA-N	301.430	3.762	0	50	DHAA	
C/C=C/C=C(/NC(=O)c1ccccc1)C(=O)Nc1ccccc1	5008632	CPZFPALHZKINHU-ISJMYAIPSA-N	306.365	3.515	0	50	DHAA	
Cc1nc(Nc2nc3ccccc3o2)nc2c1C(=O)CC(C)(C)C2	8974782	DFGPNSOPJNARPH-UHFFFAOYSA-N	322.368	3.825	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1	10296398	QOBYWDNKXQGKOJ-KRWDZBQOSA-N	311.381	3.805	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1cc(CCc2ccccc2)no1	12278802	BIZDDFWFJBHCPM-QGZVFWFLSA-N	312.413	3.865	0	50	DHAA	
O=C(NCCN1CCCCC1)Nc1ccc(Cl)c(Cl)c1	17053641	ZUSZCKXLJFEAHD-UHFFFAOYSA-N	316.232	3.601	0	50	DHAA	
CSC(=S)C[C@H]1[C@H](C)OC=C[C@@H]1OC(=O)c1ccccc1	43762678	LACWTSMGDIVLRT-UBHSHLNASA-N	322.451	3.841	0	50	DHAA	
Cc1cc(C)c(C)c(C(=O)NC[C@@H](C)Oc2cccnc2)c1C	55358458	JMJUJIKXNJXIGC-CQSZACIVSA-N	312.413	3.513	0	50	DHAA	
Cc1cccc(N2CCN(Cc3ccc(F)cc3F)CC2)c1C	55543376	NGNMFFGZXIFSMS-UHFFFAOYSA-N	316.395	3.904	0	50	DHAA	
Cc1ccccc1-c1noc(CN[C@@H](C)Cc2cccs2)n1	65421422	CUFBPNONKZGKGK-ZDUSSCGKSA-N	313.426	3.827	0	50	DHAA	
CC(C)COC[C@@H](Nc1ccnc(C2CC2)n1)c1ccco1	112554882	MYVXGPFJSXYKGT-CQSZACIVSA-N	301.390	3.773	0	50	DHAA	
O=C(Nc1nc(-c2ccc[nH]2)cs1)c1c(F)ccc(F)c1F	170598923	PJYYHWCRQGJNHJ-UHFFFAOYSA-N	323.299	3.808	0	50	DHAA	
c1ccc(COCCCOCCCO[C@H]2CCCCO2)cc1	197426328	KXJUBMGWPSUXSR-SFHVURJKSA-N	308.418	3.543	0	50	DHAA	
CCn1ccnc1CNC(=O)c1oc2c(C)ccc(C)c2c1C	295587643	HLKZLDLYXOGHTB-UHFFFAOYSA-N	311.385	3.504	0	50	DHAA	
Cc1nc2cc(Cl)c(NC(=O)[C@@]3(C)CCCO3)cc2s1	408351263	CPKLPXXNGPGWJE-CQSZACIVSA-N	310.806	3.766	0	50	DHAA	
CSc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)n[nH]1	426526448	PMIWTXHADWRYHR-GFCCVEGCSA-N	302.447	3.741	0	50	DHAA	
Cc1c(Cl)cccc1-n1nc(C2CC2)nc1[C@@H]1CCN(C)C1	670458293	SBKPYUOFFWPFTO-CYBMUJFWSA-N	316.836	3.526	0	50	DHAA	
C[C@@H](N[C@@H]1CCC12CCCC2)c1ccc(N2CCNC2=O)cc1	786924864	AWJDSKGODOJBCP-RHSMWYFYSA-N	313.445	3.590	0	50	DHAA	
Cc1ccc([C@@H](C)C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)cc1	825171028	APPRNMDEFKDBMT-CYBMUJFWSA-N	320.396	3.831	0	50	DHAA	
Cc1ccc(-c2cccc(CN3CC(N4CCCCC4)C3)c2)o1	825197942	XCTOUMZXAJMXNP-UHFFFAOYSA-N	310.441	3.925	0	50	DHAA	
CC1(C)C[C@@H]1C(=O)N(CCc1ccccc1)Cc1ccccn1	827693770	MTNUHYZMPAMAIJ-GOSISDBHSA-N	308.425	3.699	0	50	DHAA	
COc1cc(-c2nc(-c3ccccc3)no2)c2ccccc2n1	904238597	VPDKHAORKZJQMR-UHFFFAOYSA-N	303.321	3.960	0	50	DHAA	
CCCN(CCc1ccccc1)C(=O)c1ccc(F)c(O)c1	1506411619	RTKYMKXDFIXGQZ-UHFFFAOYSA-N	301.361	3.626	0	50	DHAA	
O=C(c1cc2c([nH]1)CCCC2)N1CCC[C@H](C2CCCC2)C1	1640659288	PDBIRVCFWXANPR-INIZCTEOSA-N	300.446	3.936	0	50	DHAA	
O=C(NC[C@@H]1CCCC2(CC2)C1)c1c[nH]nc1-c1ccccc1	1875349270	SEMWIMRXWBQRTO-CQSZACIVSA-N	309.413	3.777	0	50	DHAA	
O=C([C@@H]1CC[C@@H]1c1ccccc1)N1CCC=C(c2ccncc2)C1	2325791591	VNWDFBREOXIWDG-WOJBJXKFSA-N	318.420	3.891	0	50	DHAA	
O=C(Nc1cnc2ccsc2c1)[C@H]1CCOc2ccccc21	2325868967	SHFZZTYAPVAUNF-ZDUSSCGKSA-N	310.378	3.801	0	50	DHAA	
COc1ccc(-c2ocnc2CC2CC2)cc1Cn1cccn1	2356145494	OOQHHGNQOAGLMI-UHFFFAOYSA-N	309.369	3.548	0	50	DHAA	
O=C(CSCc1ccc(F)cc1)NCc1ccc(F)cc1	262593	GYVQRMUZKSQRHW-UHFFFAOYSA-N	307.365	3.514	0	50	DHAA	
COc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1	432870	CDXJIBLTGGBLIF-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C	2329031	VRBRKGZQLMGDOZ-UHFFFAOYSA-N	318.505	3.717	0	50	DHAA	
CCCCNC(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1	2760182	MESHPWNKMSKBCW-UHFFFAOYSA-N	306.797	3.506	0	50	DHAA	
C[C@]1(Cc2ccccc2)OC(=O)N2CCc3ccccc3[C@@]21C	4745448	QKFVPBUPWYXICK-WOJBJXKFSA-N	307.393	3.912	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1	4857207	CHANTDFJXUDYSH-UHFFFAOYSA-N	308.381	3.628	0	50	DHAA	
COc1ccc(CC[C@@H](C)N2CCN(c3ccccc3)CC2)cc1	4981275	RYBAVEWNVDNECI-GOSISDBHSA-N	324.468	3.839	0	50	DHAA	
Cc1ccccc1-c1noc([C@H](C)NC(=O)C2CCCCC2)n1	4998361	SSCNFDKXFQFOPK-ZDUSSCGKSA-N	313.401	3.803	0	50	DHAA	
O=C(CC1CCCC1)Nc1ccccc1C(=O)N1CCCCC1	8269514	KCGWBCGDCPWNLH-UHFFFAOYSA-N	314.429	3.832	0	50	DHAA	
O=C(NC1CCCCC1)c1ccc(CN2CCCCC2)cc1	10365278	NKCBIRUKJDLYES-UHFFFAOYSA-N	300.446	3.735	0	50	DHAA	
CCCNC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1	12138252	DCENSISSXPGNCH-UHFFFAOYSA-N	316.788	3.732	0	50	DHAA	
CC[C@H](NC(=O)NC(=O)c1cccc(Cl)c1)c1ccccc1	15799887	QMWNZRUQGMQTEZ-HNNXBMFYSA-N	316.788	3.931	0	50	DHAA	
Cc1cc(NC[C@@H]2CCCO2)n2nc(-c3ccccc3)c(C)c2n1	40216656	LEWMNLISQSDLGH-INIZCTEOSA-N	322.412	3.604	0	50	DHAA	
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(OC(C)C)c2)c1	65363956	GWNOCATXIDYHFV-UHFFFAOYSA-N	319.426	3.891	0	50	DHAA	
c1ccc2c(c1)Cc1cc(CN3CC[C@@H](N4CCCC4)C3)ccc1-2	97618970	XBEPMQNVHRSOPK-HXUWFJFHSA-N	318.464	3.928	0	50	DHAA	
O=C(c1ccc(O)cc1O)N1C[C@H]2CCCC[C@@]21c1ccccc1	127988946	NJDISOVXOLCZHS-FOIQADDNSA-N	323.392	3.639	0	50	DHAA	
CCOC(=O)/C=C/C(C)=C/C=C/C=C(C)/C=C/C(=O)OCC	136715593	DDYKQJBQCHMVOY-ZIPQNXPMSA-N	304.386	3.674	0	50	DHAA	
Cc1cc(C)c(CSc2nc(=O)ccn2C2CC2)c(C)c1	170621733	XNVIWFWMSIYIJU-UHFFFAOYSA-N	300.427	3.796	0	50	DHAA	
O=C(Nc1ccsc1Cl)N1CCC(Cn2cccn2)CC1	189325023	WXFJTVDFISURQX-UHFFFAOYSA-N	324.837	3.542	0	50	DHAA	
Clc1ccccc1[C@@H]1CN(c2nc3ccccc3[nH]2)CCO1	301880520	LSLULQVBNQDBNX-INIZCTEOSA-N	313.788	3.794	0	50	DHAA	
O=C(c1csc(C(F)(F)F)n1)N1CC2(CCC2)[C@H]1C1CC1	365721147	SXCICJKUEOMSIU-SNVBAGLBSA-N	316.348	3.567	0	50	DHAA	
c1ccc2sc(CN(C[C@H]3C[C@H]4CC[C@H]3O4)C3CC3)nc2c1	932397842	YLCXTAYECLNERQ-XNRPHZJLSA-N	314.454	3.828	0	50	DHAA	
COc1ccccc1SCc1nnc2n1CC(C)(C)CC2	952879162	AQKGKJMBUCXDCJ-UHFFFAOYSA-N	303.431	3.551	0	50	DHAA	
C[C@H]1C(=O)Nc2ccc(-c3csc(CC(F)(F)F)n3)cc21	1318924467	VDGKYJJOZBSLCK-SSDOTTSWSA-N	312.316	3.971	0	50	DHAA	
O=C(Cc1c(Cl)cccc1Cl)N(CCO)c1ccccc1	1616018971	JLXSYJVNCMIECI-UHFFFAOYSA-N	324.207	3.561	0	50	DHAA	
c1cc(Oc2ccc(-c3cscn3)cc2)nc(N2CCCC2)n1	1875330427	XJJUHZGWOIUTMU-UHFFFAOYSA-N	324.409	3.993	0	50	DHAA	
COc1cccc2cc(CN[C@@H](C)c3nc(C)n(C)c3C)oc12	2325809821	QSRHSXYGGMHHKY-NSHDSACASA-N	313.401	3.643	0	50	DHAA	
c1ccc(CCC[C@@H]2CCCN(c3ccnc4nccn34)C2)cc1	2325842125	OWDHTRRDCYYBBM-GOSISDBHSA-N	320.440	3.969	0	50	DHAA	
CCOC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1	122937	LWFRPABFRKFROJ-UHFFFAOYSA-N	307.353	3.859	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc3c2CCCC3)cc1OC	299098	QQJMSQQWSFOWMQ-UHFFFAOYSA-N	311.381	3.835	0	50	DHAA	
Cc1nc2ccccc2n1S(=O)(=O)c1ccc2ccccc2c1	313626	XRFCFXYDIXLSJL-UHFFFAOYSA-N	322.389	3.735	0	50	DHAA	
O=S(=O)(c1ccc2ccccc2c1)N1CCc2ccccc21	459398	YONYHAMSEDYZHT-UHFFFAOYSA-N	309.390	3.591	0	50	DHAA	
COc1ccc([C@@H](O)c2ncc(C(F)(F)F)cc2Cl)cc1	1401583	ROAKEQGHGCPMBJ-CYBMUJFWSA-N	317.694	3.844	0	50	DHAA	
O=C(NCCOc1ccccc1F)c1cccc2ccccc12	2219500	VFXQTOCDUQVGDQ-UHFFFAOYSA-N	309.340	3.788	0	50	DHAA	
CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12	2503296	GQAQCDHWEYEKSC-UHFFFAOYSA-N	313.328	3.960	0	50	DHAA	
CCOc1ccccc1OCCOc1ccc(C)cc1OC	2985144	MFKJCHVAOYXQCH-UHFFFAOYSA-N	302.370	3.860	0	50	DHAA	
CC(C)CCC[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1	2989059	MURVSZPFOJTRAM-GFCCVEGCSA-N	303.855	3.833	0	50	DHAA	
CCOC(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1	3901579	MKFGYEVGPSATGW-UHFFFAOYSA-N	310.305	3.995	0	50	DHAA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC	3938633	BJJXHLWLUDYTGC-ANULTFPQSA-N	308.421	3.723	0	50	DHAA	world
Cc1c(/C=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc2n1C	4729013	OECDZWRAMPGSDB-VAWYXSNFSA-N	315.376	3.894	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)Cc1cccs1	6747126	VKYCMSZZBQOGTE-UHFFFAOYSA-N	302.399	3.668	0	50	DHAA	
Cc1cc(O[C@H](C)C(=O)Nc2cccnc2)cc(C)c1Cl	14000134	QJNFOWOJEBFILX-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
CC(C)(C)c1cc(CN2CCOCC2)cc(C(C)(C)C)c1O	19634618	KWGUJRCPGGSTKB-UHFFFAOYSA-N	305.462	3.819	0	50	DHAA	
C/C(=C\c1ccccc1)CN1CCCN(C(=O)c2ccco2)CC1	65420439	ZUUDZNGJACQFOO-BMRADRMJSA-N	324.424	3.531	0	50	DHAA	
Clc1cccc2ccc(N3CCC[C@H](c4ccn[nH]4)C3)nc12	67934736	PTSKTGWGDMQBBS-ZDUSSCGKSA-N	312.804	3.995	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CCC[C@@H](c3ccccc3C)C2)o1	77423333	YSGQCIVHLJPAKF-OAHLLOKOSA-N	312.413	3.874	0	50	DHAA	
O=C(O)Cc1cccc(-c2ccc(C(=O)N3CCCCC3)cc2)c1	85477282	KMYKGIFEUAGYQU-UHFFFAOYSA-N	323.392	3.607	0	50	DHAA	in-vitro
Cc1ccc(C)c2c(C)c(C(=O)N3CC(c4ccccn4)C3)[nH]c12	91693838	IABHKDWRQLVGGG-UHFFFAOYSA-N	319.408	3.728	0	50	DHAA	
CNC(=O)[C@H]1CCCCN1Cc1ccc(C2CCCCC2)s1	97475125	YEWCGULFWNGALF-MRXNPFEDSA-N	320.502	3.896	0	50	DHAA	
CCN(CC)CCCSc1nc2ccccc2n1CCOC	170605479	SOWJDCHQUYTWAT-UHFFFAOYSA-N	321.490	3.507	0	50	DHAA	
COc1ccccc1-c1noc([C@H](C)N2[C@H](C)CC[C@H]2C)n1	191157454	CMZACAIKCXPTHJ-UPJWGTAASA-N	301.390	3.679	0	50	DHAA	
NC(=O)CCSc1ccccc1N[C@@H]1CCCc2occc21	193252581	WBUAEEWDAIQFIG-CYBMUJFWSA-N	316.426	3.737	0	50	DHAA	
CCC[C@H]1CN(Cc2c(F)ccc(F)c2Cl)C[C@@H]1N(C)C	212621380	JFIKEXXVUSBFPR-NHYWBVRUSA-N	316.823	3.780	0	50	DHAA	
CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccc(F)cc1	216836092	OLWLECHONGBKAH-UHFFFAOYSA-N	323.751	3.556	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@@H](N)c2ccccc2)CC1	219389386	JAIJWTGWXNIDPS-MRXNPFEDSA-N	304.434	3.724	0	50	DHAA	
COC1(c2noc(-c3cccc(Oc4ccncc4)c3)n2)CCC1	225600606	JIWGDMDGIYTXSR-UHFFFAOYSA-N	323.352	3.950	0	50	DHAA	
Cc1ccc([C@@H](C)N(C)C(=O)c2cn3c(n2)CCCC3)c(C)c1	240333607	FEFGLKXKQGLHDO-OAHLLOKOSA-N	311.429	3.669	0	50	DHAA	
CC(=O)Nc1cccc([C@H](C)N[C@@H](C)[C@H]2COc3ccccc32)c1	241707028	QMCFYAZVLOMJEV-CKFHNAJUSA-N	324.424	3.860	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@H]3CCCC[C@H]3C2)cc1	241930376	UIAVODIDGSEKLU-UWWQBHOKSA-N	314.429	3.734	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN(C(=O)c2ccc3nccn3c2)C1	252499329	RYVMYBIOTJBDSY-MRXNPFEDSA-N	319.408	3.663	0	50	DHAA	
CCN(C(=O)c1ccc(C(=O)O)s1)[C@H](C)Cc1ccsc1	263045595	RSJGZNFYXOWBKC-SNVBAGLBSA-N	323.439	3.601	0	50	DHAA	
CC[C@@]1(C)Oc2ccc(NCc3ccnn3C(C)C)cc2O1	279550867	AGKKWQUYHJCZIJ-KRWDZBQOSA-N	301.390	3.974	0	50	DHAA	
COc1cc(Nc2nc(-c3ccccc3)ns2)cc(OC)c1	302251270	XCGCVGPYMFMRNQ-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
OCC[C@H]1CCCCCN1Cc1ccc(OC(F)F)c(F)c1	342836133	HFPKILDRTPJQBG-CYBMUJFWSA-N	317.351	3.554	0	50	DHAA	
CC(=O)Nc1cccc([C@H](C)NCC[C@@H]2CC2(Cl)Cl)c1	399064593	PZKGNODEBBBYMR-GXFFZTMASA-N	315.244	3.880	0	50	DHAA	
CCc1nccn1C[C@@H](C)NC1(c2ccc(Cl)cc2)CC1	534658842	UVOYORBBXIAMCV-CYBMUJFWSA-N	303.837	3.766	0	50	DHAA	
CCOC(=O)Cc1c[nH]c2cc(-c3ccc(C)cc3CO)ccc12	596641275	GGTRBNXIIBIEGY-UHFFFAOYSA-N	323.392	3.741	0	50	DHAA	
C[C@]1(CCc2ccccc2)CCN(Cc2ncccc2C(=O)O)C1	652431834	QVSNZOORGBBLBW-FQEVSTJZSA-N	324.424	3.625	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NC(=O)c1cnc(CC(C)C)s1	935963947	XUVALTMTHNICAO-UHFFFAOYSA-N	321.446	3.612	0	50	DHAA	
c1ccc2c(c1)CC[C@H](NCCOc1cccc3cccnc13)C2	952869331	HMHBHMFORJQUDS-IBGZPJMESA-N	318.420	3.761	0	50	DHAA	
COc1cc(-c2onc(N[C@@H](C)C(C)C)c2C(=O)O)ccc1F	1704303962	LXLYIMUBORIQSA-VIFPVBQESA-N	322.336	3.644	0	50	DHAA	
O=C(NC1CC1)c1ccc(-c2cc(Cl)c(O)cc2F)s1	1772705160	XGPPHSXJUCWHKA-UHFFFAOYSA-N	311.765	3.805	0	50	DHAA	
CC[C@H](CC(=O)N1CCC[C@]1(C)CCCO)CC(F)(F)F	2325779929	QQLNERHKSDBKLK-TZMCWYRMSA-N	309.372	3.509	0	50	DHAA	
Cc1cocc1C(=O)NCCc1nc(-c2ccccc2)oc1C	2325863989	CHQMXPNYBQYAHB-UHFFFAOYSA-N	310.353	3.524	0	50	DHAA	
CCSc1cc(C(=O)OC[C@H]2CC(C)(C)OC2(C)C)ccn1	2325874744	ZQXVYVXHEJHGOY-CYBMUJFWSA-N	323.458	3.944	0	50	DHAA	
C[C@H]1CCc2sc3ncnc(NCc4cccnc4)c3c2C1	306939	HGXAWAVMMSTKPL-NSHDSACASA-N	310.426	3.823	0	50	DHAA	
CCn1nc(C)c2c(C(=O)OC)cc(-c3ccc(C)cc3)nc21	2732654	KLKZCVPQXRBXGH-UHFFFAOYSA-N	309.369	3.522	0	50	DHAA	
CSc1ccc(S(=O)(=O)N2c3ccccc3C[C@@H]2C)cc1	2839704	MJBQPDVFYSPJBT-LBPRGKRZSA-N	319.451	3.548	0	50	DHAA	
Cn1c(SC/C=C/c2ccccc2)nnc1-c1ccccn1	5100387	JHRGMZPJSFDBFF-JXMROGBWSA-N	308.410	3.683	0	50	DHAA	
c1cc2c(cc1-c1nc(CN3CCCCCC3)cs1)OCO2	6059311	YGPNEIVSLKNXKA-UHFFFAOYSA-N	316.426	3.915	0	50	DHAA	
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1cccs1	7124400	YSOYNNYHGGNPMF-UHFFFAOYSA-N	314.410	3.627	0	50	DHAA	
Brc1cc(I)c2cc[nH]c2c1	14983134	FDFVBCXKWVOTHX-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
Cc1oc(-c2ccc(F)cc2F)nc1CN1C[C@H](C)O[C@H](C)C1	15041947	MPUUGDMRCDXGOH-PHIMTYICSA-N	322.355	3.537	0	50	DHAA	
O[C@H](CNCc1ccc(-c2ccc(F)cc2)o1)c1ccccc1	19872557	MVUURDWVSFYZHT-GOSISDBHSA-N	311.356	3.909	0	50	DHAA	
CCc1ccc(OC[C@H](O)CNC(C)(C)CC(C)(C)C)cc1	22147077	FCQATVDOPYYSFE-MRXNPFEDSA-N	307.478	3.793	0	50	DHAA	
O=C(N[C@H]1C[C@@H]1c1ccccc1)N(Cc1ccsc1)C1CC1	67703215	DWNJXOLXWBZZOG-SJORKVTESA-N	312.438	3.978	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1cccc(F)c1)N1CCC[C@@H]1c1ccncc1	123403803	OSSWBSPCRFQXKI-RCCFBDPRSA-N	310.372	3.688	0	50	DHAA	
O=C(Cc1cnc2ccccc2c1)N1CCC[C@@H]1c1ccco1	131090239	FRPBGBFUBJJUTJ-QGZVFWFLSA-N	306.365	3.734	0	50	DHAA	
CC[C@H](NC(=O)Nc1ccc2cc[nH]c2c1)c1nccs1	194272931	ZMZTZIHZCCFMIR-LBPRGKRZSA-N	300.387	3.897	0	50	DHAA	
Cc1nnsc1C(=O)N[C@H](C)c1cc2cc(Cl)ccc2o1	225558231	DEPYVBHARYDBBJ-SSDOTTSWSA-N	321.789	3.737	0	50	DHAA	
Cc1cc(C)nc(N[C@@H](c2ccc(Cl)cc2)[C@H]2CCOC2)n1	225559864	XDEMINKXCKTOIO-HOCLYGCPSA-N	317.820	3.937	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)CCc2ccco2)cc1	229342058	DHMJNNWDQOBUAB-KKXDTOCCSA-N	313.397	3.529	0	50	DHAA	
Cn1nc([C@H]2CCCOC2)cc1NC(=O)CC1(C)CCCCC1	329845722	LYDOMOMARCOPCZ-AWEZNQCLSA-N	319.449	3.613	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCC(F)(F)C1	488978035	HFGUWGBFRAOOFP-GFCCVEGCSA-N	321.289	3.942	0	50	DHAA	
CC[C@H]1CO[C@H](C)CN1Cc1coc(-c2ccc(Cl)cc2)n1	679339622	ATMVMBLCNKVTEL-WBMJQRKESA-N	320.820	3.994	0	50	DHAA	
c1cncc([C@@H]2C[C@@H](NC[C@H]3CCc4ccccc43)CCO2)c1	894735519	BZFCTFFNNWJWJH-KPFFTGBYSA-N	308.425	3.621	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N3CCC[C@H](CO)CC3)c2)c1	908451875	MUDCOBHKZKHNGS-KRWDZBQOSA-N	323.436	3.897	0	50	DHAA	
O=C1NCc2ccc(-c3cccc(CN4CCCC4)c3)cc2N1	1242123344	WPQJDMHWZRCKDA-UHFFFAOYSA-N	307.397	3.585	0	50	DHAA	
COc1cc(OC)nc(N[C@@H](C)CC(C)(C)c2ccccc2)n1	1529173558	LSSJLLZSJZDDSG-ZDUSSCGKSA-N	315.417	3.662	0	50	DHAA	
CSC(C)(C)CN[C@H](c1ccc(O)cc1)c1cccnc1	1615587816	SGLZCZYOMVVVBB-MRXNPFEDSA-N	302.443	3.608	0	50	DHAA	
Cc1cc(-c2nccn2[C@@H]2CC(C)(C)Oc3ccccc32)n[nH]1	1857674669	SCZWTWXTUWDMTL-OAHLLOKOSA-N	308.385	3.732	0	50	DHAA	
CSc1cc(-c2ccc3c(c2)C(=O)N(C2CC2)C3)ccc1N	1875283337	OAXULLDMLWMNHG-UHFFFAOYSA-N	310.422	3.776	0	50	DHAA	
Clc1cc(-c2cccnc2)ccc1OC[C@@H]1C[N@@]1CC1CC1	1875382391	ZLIVIJUWGMEVPR-HRAATJIYSA-N	314.816	3.875	0	50	DHAA	
CC[C@@H](C)c1nc(C)cc(=NCc2cnc(O)c3ccccc23)[nH]1	2325775425	GVCVXRBOUDOSOY-GFCCVEGCSA-N	322.412	3.586	0	50	DHAA	
CC1(C)Cc2c(sc3nc(-c4ccccc4)oc(=O)c23)CO1	242542	QTXAPIBAMSVSCD-UHFFFAOYSA-N	313.378	3.768	0	50	DHAA	
O=C(COc1cccc2ccccc12)Nc1ccc2c(c1)OCO2	259582	QQFGMEOICLIEPL-UHFFFAOYSA-N	321.332	3.586	0	50	DHAA	
O=C1C[C@H](c2cccs2)Sc2nc(-c3ccccc3)nn21	551904	QKWRASQTBWFEFF-GFCCVEGCSA-N	313.407	3.884	0	50	DHAA	
Cc1cc(C)c(-n2nnnc2SCc2ccccc2)c(C)c1	1050715	CFVZYBPHRLKZCJ-UHFFFAOYSA-N	310.426	3.880	0	50	DHAA	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(C2CC2)on1	2465705	CSQRHSURPXYFOM-UHFFFAOYSA-N	312.247	3.703	0	50	DHAA	
C[C@H](Cc1cccc(C(F)(F)F)c1)NCC(C)(C)CN(C)C	2497440	PJJFVSQPGJTEMT-CYBMUJFWSA-N	316.411	3.814	0	50	DHAA	
Cc1ccc(OCC(=O)NCc2ccccc2Cl)c(C)c1	2820214	ZQQPXYNIZKYXDE-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
O=C(c1ccco1)N1CCC[C@@H](CCc2ccccc2F)C1	11872931	ULNJYDIPGLRETF-AWEZNQCLSA-N	301.361	3.904	0	50	DHAA	
COc1cccc([C@@H]2C[C@H](c3cccc(C)c3)n3ncnc3N2)c1	13131269	KASQGAAHSIKCDG-ZWKOTPCHSA-N	320.396	3.741	0	50	DHAA	
OC[C@H]1CCCCN1C(=S)Nc1ccc(Cl)cc1Cl	13519331	FDURVZJKOGBLLJ-SNVBAGLBSA-N	319.257	3.537	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(C)c(NC(C)=O)c1	16625449	MCEVGOGIHFLZQX-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
OC[C@@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1	23279904	CHKSXRXEXLKVCV-CYBMUJFWSA-N	305.805	3.804	0	50	DHAA	
Fc1cccc(CNC2CCN(CCc3ccccc3)CC2)c1	36379408	DEOXVDKEGOJWGA-UHFFFAOYSA-N	312.432	3.622	0	50	DHAA	
CCSc1nc(CC(=O)Nc2ccnn2[C@@H](C)CC)cs1	55414006	PFJDQMZZIJKVLC-JTQLQIEISA-N	324.475	3.604	0	50	DHAA	
Oc1cccc2ccc(CN3CCC[C@@H]3c3ccccn3)nc12	67881881	BYMWITQZLUWLNG-QGZVFWFLSA-N	305.381	3.673	0	50	DHAA	
CC1(C)CC[C@@H](CN2CCC(c3c[nH]c4ncccc34)CC2)O1	184665977	UOCJQLOZKBOMES-HNNXBMFYSA-N	313.445	3.700	0	50	DHAA	
c1cc([C@@H]2CCCO2)sc1CN1CCOC2(CCCC2)C1	215252348	XORCUHVUNJKPFI-HNNXBMFYSA-N	307.459	3.745	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1Cc1nnc2n1CCCCC2	225409852	MFLLXXFLSLZGLP-INIZCTEOSA-N	304.482	3.795	0	50	DHAA	
c1cncc(-c2nnc(CN3CCCCC[C@H]3c3ccco3)o2)c1	244764049	PAJXTIGRNTXLKX-HNNXBMFYSA-N	324.384	3.842	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(C)nc1C	332307218	GGNWVXCYIWOMKH-LJQANCHMSA-N	322.408	3.708	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)c2snc(O)c2Cl)CC12CCCC2	333302830	CHSHLCXYJNLEJC-NSHDSACASA-N	314.838	3.543	0	50	DHAA	
CCc1cccc2c1OCC[C@H]2NC(=O)CC1CC(F)(F)C1	449831467	WBBVUYXDQNKIKF-CQSZACIVSA-N	309.356	3.624	0	50	DHAA	
Cc1nc(C[S@](=O)c2ccc(O)cc2)sc1C(C)(C)C	899275419	DPCUBOLSQMRHHW-FQEVSTJZSA-N	309.456	3.762	0	50	DHAA	
CCO[C@H](c1noc(-c2cnn3cccc(Cl)c23)n1)C(C)C	904127398	LSNRIPAKVCEBRT-ZDUSSCGKSA-N	320.780	3.771	0	50	DHAA	
Cc1cc(N2CCC[C@H](N(C)C)CC2)nc2cc3c(cc12)CCC3	1704343250	AXBSJSMLVPDOIJ-SFHVURJKSA-N	323.484	3.952	0	50	DHAA	
CS[C@@H](C)C(=O)Nc1c(Cl)cccc1Br	1775997347	CDAAXMZNQWVQNV-LURJTMIESA-N	308.628	3.793	0	50	DHAA	
Cc1csc2nc(C=Cc3cccc4nccn34)nc(O)c12	1857528111	WSQRIJNIJYWTIO-UHFFFAOYSA-N	308.366	3.523	0	50	DHAA	
O=C1C[C@H](Nc2ccc3ccccc3c2)C(=O)N1c1ccccc1	69755	CXLGQRXSQBRXHM-SFHVURJKSA-N	316.360	3.584	0	50	DHAA	
O=S(=O)(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)cc1	102450	GKAYWFLCSDQSJI-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
Cc1cccc(N2C(=O)c3cccc4c(Cl)ccc(c34)C2=O)n1	119736	SQQCKAVREOAESF-UHFFFAOYSA-N	322.751	3.997	0	50	DHAA	
COc1cccc(-c2nc(Cc3ccc(Cl)cc3)no2)c1	289921	MWLOGOUSQGNAPU-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1	290273	XARXXOJWHQUSIS-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	biogenic,in-vitro
CCC(=O)N[C@H](Sc1ccc(C)cc1)C(=O)c1ccccc1	390658	NTQBXQXRAWIXDW-GOSISDBHSA-N	313.422	3.822	0	50	DHAA	
Cc1ccnc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1	461191	KRHXNQDHCUGQAC-UHFFFAOYSA-N	304.777	3.840	0	50	DHAA	
CCOc1ccc(N2CCc3c2nc2ccccc2c3N)cc1	758861	OXPMFIZGINUKKW-UHFFFAOYSA-N	305.381	3.910	0	50	DHAA	
COc1ccc(OCCCC(=O)Nc2ccc(F)cc2)cc1	1778229	APJQWYMHQFZFSL-UHFFFAOYSA-N	303.333	3.632	0	50	DHAA	
CCCCOc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1	2945140	XWZNWURLMPUNSV-UHFFFAOYSA-N	324.380	3.531	0	50	DHAA	
CC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1	4739880	FFOWJSDIVHPUSM-UHFFFAOYSA-N	324.424	3.940	0	50	DHAA	
Cc1ccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)[C@H]2C)cc1	5019436	MRQHYIGWVUXPHZ-QRWLVFNGSA-N	307.393	3.871	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	12138293	JUVUXWWPPQOBOK-HNNXBMFYSA-N	324.424	3.786	0	50	DHAA	
Cc1cnc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)s1	13330259	CWHNFWBKZMKWNA-GFCCVEGCSA-N	304.415	3.981	0	50	DHAA	
Cc1ccc(C)c([C@H](NC(=O)c2ccco2)c2cccnc2)c1	15839856	FQYAECGIQCHMIY-GOSISDBHSA-N	306.365	3.811	0	50	DHAA	
Cc1cc(S(=O)(=O)N2[C@@H](C)CCC[C@H]2C)ccc1Cl	18068578	XYQINPUVMQRLOD-TXEJJXNPSA-N	301.839	3.600	0	50	DHAA	
CC(=O)[C@H]1CCCN(Cc2nc(-c3ccc(C)cc3)oc2C)C1	19742546	DITNPLNWQDQLCX-KRWDZBQOSA-N	312.413	3.759	0	50	DHAA	
Cc1cccc(N2CN(C3CCCCC3)CNC2=S)c1C	20189714	UVFJSOOONUTCBR-UHFFFAOYSA-N	303.475	3.548	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN(Cc2nc(CC3CC3)no2)C1	23338485	DOTVOVWLDYGGKS-MRXNPFEDSA-N	311.429	3.710	0	50	DHAA	
O=C(O)c1ccccc1-c1nccn1CCc1cccc(F)c1	67673806	VVLPOTYBDJPFTR-UHFFFAOYSA-N	310.328	3.630	0	50	DHAA	
CCc1cc(N[C@H](C)c2ccc(C)nc2)n2nc(C)c(C)c2n1	72435388	DMLHMEJDIPGTTR-CQSZACIVSA-N	309.417	3.785	0	50	DHAA	
Cc1nc(Cl)cc([C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1	74941207	HTZUAHFWQVAMPM-NSHDSACASA-N	311.813	3.553	0	50	DHAA	
O=C(CCC(F)(F)F)Nc1ccc(OC[C@H]2CCCO2)cc1	79615681	DEPGRECQXBBZTK-CYBMUJFWSA-N	317.307	3.525	0	50	DHAA	
CCCCNC[C@@H]1COc2c(cccc2-c2ccccc2)C1=O	96026754	WEIOTOMWCNMXFY-MRXNPFEDSA-N	309.409	3.935	0	50	DHAA	
CCCCc1nc(CN(C)Cc2c(C)noc2C)c(Cl)[nH]1	191067210	PXXQQJSLRHLCGW-UHFFFAOYSA-N	310.829	3.643	0	50	DHAA	
CCc1nc(C)c(C(=O)Nc2cc(Cl)ccc2N(C)C)o1	292847619	FRIRASWSVKCHNJ-UHFFFAOYSA-N	307.781	3.517	0	50	DHAA	
c1ccc(-c2cnc(-c3ccncc3)nc2[C@@H]2CCCNC2)cc1	299770632	XHWXZLGXVMERTN-QGZVFWFLSA-N	316.408	3.673	0	50	DHAA	
O[C@H]1CCC[C@@H]1CNc1cnc2cc(Cl)c(Cl)cc2n1	302183221	OLODVGVPDVOXNK-OQPBUACISA-N	312.200	3.510	0	50	DHAA	
Cc1nnc(CN2CCC[C@H]2C[C@H]2CCCc3ccccc32)n1C	365227471	KPSMYOSQEMLFLB-MSOLQXFVSA-N	324.472	3.598	0	50	DHAA	
CC1=CCN(C(=O)c2cc(Cl)cc3ccc(C)nc23)CC1	648840558	XISCJRMVPHWJEP-UHFFFAOYSA-N	300.789	3.989	0	50	DHAA	
Cc1nn(C(=O)C(F)(F)F)c2ccc3c4c(ccc1c42)CC3	670417802	GCVXCMYSPRWITK-UHFFFAOYSA-N	304.271	3.799	0	50	DHAA	
CC(C)C[C@@H](NC(=O)c1ccncc1Cl)c1cccnc1	821004112	OPFBZXCPSBDJOP-OAHLLOKOSA-N	303.793	3.647	0	50	DHAA	
CNCC1CCN(C(=O)c2ccccc2-c2ccccc2C)CC1	911776614	AQEGBAZCKCDEKM-UHFFFAOYSA-N	322.452	3.734	0	50	DHAA	
Fc1cc(Cl)ccc1N1CC[C@@H](NCc2ccccc2)C1	1657785338	YMRLJQMZJYOUCU-OAHLLOKOSA-N	304.796	3.848	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)Cc1cccc(Cl)c1)C2	1704340041	DQFLBYQQBWRRRR-AEFFLSMTSA-N	321.848	3.690	0	50	DHAA	
OC[C@]1(Cc2ccccc2)C[C@@H]2CC[C@H]1N2Cc1ccccc1	1857671482	SVYOIHLDDRJDHT-HBMCJLEFSA-N	307.437	3.645	0	50	DHAA	
Cc1[nH]c2ccccc2c1NC(=O)C[C@@H]1NCc2ccccc21	1875358559	AGCNSIWQWVCIPI-KRWDZBQOSA-N	305.381	3.649	0	50	DHAA	
C=CC(=O)N(Cc1cn2ccccc2n1)c1ccc(C)c(F)c1	1875368630	GYHZGXJEQKACIX-UHFFFAOYSA-N	309.344	3.501	0	50	DHAA	
CCCOc1ccc(/C=C/C(=O)NC2CCCCC2)cc1OC	1893634	XTWCXGBDUZYTIA-ZRDIBKRKSA-N	317.429	3.946	0	50	DHAA	
Cc1nc2ccc(OCc3ccccc3)cc2c(O)c1CN(C)C	8572509	XXNPXPBMMTXMAE-UHFFFAOYSA-N	322.408	3.889	0	50	DHAA	
Cc1ccc(F)c(NC(=O)c2sc3ncccc3c2N)c1	9295516	NBDJSAYVJOPBNX-UHFFFAOYSA-N	301.346	3.578	0	50	DHAA	
O=C(N[C@H]1CCCN(CC2CCCCC2)C1)C1=CCCCC1	12299650	SBGKMQIBZGFMGX-SFHVURJKSA-N	304.478	3.648	0	50	DHAA	
COC1CCN(Cc2nc(-c3cc(F)ccc3F)oc2C)CC1	15075884	VYOCWZBIMDOQSU-UHFFFAOYSA-N	322.355	3.539	0	50	DHAA	
COc1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1	19536937	UVORVNCUIYNHAT-UXBLZVDNSA-N	322.452	3.526	0	50	DHAA	
CCn1cc(-c2cc(C(F)F)c3cnn(CC)c3n2)c(C)n1	20603664	PNPYHJGZSHZFGG-UHFFFAOYSA-N	305.332	3.581	0	50	DHAA	
Cn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21	20604338	YSFJPOIQZUKKFQ-UHFFFAOYSA-N	319.336	3.596	0	50	DHAA	
CCC(C)(C)c1ccc(OCCN2CCN(C)CC2)c(Cl)c1	20653085	WGVIYPNUDNOUQA-UHFFFAOYSA-N	324.896	3.654	0	50	DHAA	
CC(C)c1nccn1CCCNCC[C@@H](C)CCCC(C)(C)O	32508990	ZAQKVFKBJUGSBP-KRWDZBQOSA-N	323.525	3.954	0	50	DHAA	
CNc1ncccc1CN(Cc1ccccc1)Cc1nccs1	55413673	YDBXLBYXFFRHJQ-UHFFFAOYSA-N	324.453	3.782	0	50	DHAA	
Cc1ccsc1CN1CCN(c2cccc(C)c2C)CC1	55543651	PXTREVYMEZGSII-UHFFFAOYSA-N	300.471	3.996	0	50	DHAA	
CCc1cc(Br)cc(C)c1I	57326490	SJDYYWNPSIBLGD-UHFFFAOYSA-N	324.987	3.925	0	50	DHAA	
C/C=C(\C)CN1CC[C@@]2(CCCN(C(=O)CCC(C)C)C2)C1	67850759	FTSHTMLRUAELSH-ZHDLZBQGSA-N	306.494	3.703	0	50	DHAA	
Cc1nn(C)cc1CN1CCC[C@@H](CCc2ccc(F)cc2)C1	71749958	SKMGWZRXFVBEBY-KRWDZBQOSA-N	315.436	3.712	0	50	DHAA	
CCC[C@@H]1CCCN1C(=O)c1cccc(CCC(C)(C)O)c1	72420015	WJXAQFHDCICZSY-QGZVFWFLSA-N	303.446	3.795	0	50	DHAA	
O=C1CCC2(CC1)CCN(C(=O)OCc1ccccc1)CC2	75629653	XWVRAUFBYDPEPY-UHFFFAOYSA-N	301.386	3.549	0	50	DHAA	in-vitro
CCN(CCOc1ccccc1C)C(=O)Nc1ccc(C)nc1	96141378	SUASSUFCJPDPOF-UHFFFAOYSA-N	313.401	3.631	0	50	DHAA	
CCO[C@H]1C[C@H](NC(=O)Nc2cscc2C)C12CCCC2	123656158	MIPIGKOXMOVCLJ-KBPBESRZSA-N	308.447	3.916	0	50	DHAA	
CN(C)C(=O)c1ccc(CO[C@@H]2CCCc3ccccc32)cc1	170604747	GBNDIPQDKZESDK-LJQANCHMSA-N	309.409	3.983	0	50	DHAA	
CO[C@@H](C)CCC(=O)Nc1ncccc1OCC1CCCCC1	181340365	MZFSKONAHGIJNI-AWEZNQCLSA-N	320.433	3.794	0	50	DHAA	
CCOC(=O)[C@H](CC)Sc1nnc(-c2sccc2C)o1	225441718	WYLQCWQJZYIVFP-VIFPVBQESA-N	312.416	3.540	0	50	DHAA	
CNC(=O)c1cccc(CCN[C@H](c2cccs2)C(C)C)c1	225544385	OLRXRSHNYSLRHA-KRWDZBQOSA-N	316.470	3.637	0	50	DHAA	
CC(C)c1ccc(NC(=O)N2CC[C@@H]([C@@H]3CCOC3)C2)cc1F	242389237	ZVIYJHQOQVXPNK-ZIAGYGMSSA-N	320.408	3.839	0	50	DHAA	
Cc1cc([C@H]2CCCCN2C(=O)c2cccn2C(C)C)no1	244893040	YUDYUUOQNQLEQZ-OAHLLOKOSA-N	301.390	3.733	0	50	DHAA	
NC(=S)Nc1ccc(OCc2c(F)cccc2Cl)cc1	675031276	OQYYZECMTLIDFC-UHFFFAOYSA-N	310.781	3.714	0	50	DHAA	
COc1cc(CN2CCCC[C@H]2c2cccnc2)cc(OC)c1	824550909	LZJUPRIMJMRGJI-IBGZPJMESA-N	312.413	3.826	0	50	DHAA	
Cc1ccc(N2CCC[C@@H](N[C@H](C)Cc3ccccn3)C2)cc1	925169660	YQVXKCGLCQOHDJ-IEBWSBKVSA-N	309.457	3.580	0	50	DHAA	
Cc1cccc2oc(C(=O)NCc3ccn(C4CCCC4)n3)cc12	934962226	BZNCPWPEWCQLQO-UHFFFAOYSA-N	323.396	3.983	0	50	DHAA	
CCCN1C[C@@H](Nc2ccnc3c(C)cc(Cl)cc23)CC1=O	1529181807	WFMKZYFLTHOIQL-ZDUSSCGKSA-N	317.820	3.619	0	50	DHAA	
CCCSCc1nnc2sc(-c3cccc(F)c3)nn12	1772491332	AGKZQVSESGZZLP-UHFFFAOYSA-N	308.407	3.635	0	50	DHAA	
Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1	1774020764	YIIUGRJFJAHCFZ-UHFFFAOYSA-N	307.357	3.528	0	50	DHAA	
CCc1nc(NC(=O)[C@H]2CCN2C(C)(C)C)sc1C(C)(C)C	1875357511	JWXZPUBYIYTHOQ-GFCCVEGCSA-N	323.506	3.814	0	50	DHAA	
Cc1ccn(-c2ccc(CNCc3ccc(Cl)nc3)cc2)n1	2325855468	BVFIOOYFONJZCP-UHFFFAOYSA-N	312.804	3.519	0	50	DHAA	
Nc1nc(C(F)(F)F)ccc1CNCc1cc2ccccc2o1	2325858274	GGIVNSRAKWMODP-UHFFFAOYSA-N	321.302	3.719	0	50	DHAA	
Oc1c(F)ccc(-c2nc([C@H]3CCc4ccccc43)no2)c1F	2325869693	YERKWDWDUKGESQ-NSHDSACASA-N	314.291	3.799	0	50	DHAA	
CCOc1cccc(C(=O)Nc2cccc(NC(=O)CC)c2)c1	173617	WHBJPJQPKGURSW-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
COc1ccc(-n2c(C)nc(=O)c(-c3ccccc3)c2C)cc1	272435	HDHVXHOMRGEEMV-UHFFFAOYSA-N	306.365	3.525	0	50	DHAA	
COc1cc(SC)ccc1C(=O)N[C@H](C)c1ccccc1	373284	VBTGYRFJENKDNO-GFCCVEGCSA-N	301.411	3.908	0	50	DHAA	
COc1ccc(-[n+]2cn3ccccc3c2-c2ccccc2)cc1	396059	YSAQWVSECDLRSW-UHFFFAOYSA-N	301.369	3.892	0	50	DHAA	
COc1nc(C)ccc1-c1noc(-c2ccccc2Cl)n1	498618	YDRJFLDKWLWMAI-UHFFFAOYSA-N	301.733	3.769	0	50	DHAA	
C[C@H](NC(=O)c1ccccc1Cl)c1ccc2c(c1)OCCO2	1186419	QEDFBWSVDYGXBJ-NSHDSACASA-N	317.772	3.602	0	50	DHAA	
COc1ccc(/C=C/C2=NN(Cc3ccccc3)C(=O)CC2)cc1	1387474	ZPDCJGHYKWGVHZ-JXMROGBWSA-N	320.392	3.887	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)c1ccc(O)cc1O	1504618	ZTAXVSVKJUUKEK-UHFFFAOYSA-N	313.136	3.666	0	50	DHAA	
CCCCCC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	2097693	YKZYZRBKXDEHFI-HOTGVXAUSA-N	300.402	3.778	0	50	DHAA	biogenic
CC(C)(C)OC(=O)n1cc(C=O)c2cc(Br)ccc21	2563715	SESUUKNLBXWLAZ-UHFFFAOYSA-N	324.174	4.000	0	50	DHAA	in-vitro
CN(C)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1	2739633	GCGZCCFIBCCZPM-UHFFFAOYSA-N	306.312	3.606	0	50	DHAA	
CCCc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)no1	3908981	OQYIUVMQGCAHAR-UHFFFAOYSA-N	314.263	3.778	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1	5112951	MDTNAJZTXGDLIG-UHFFFAOYSA-N	323.270	3.744	0	50	DHAA	
O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)c1cccs1	10296641	ZKFYFPRUTAVHQU-AWEZNQCLSA-N	303.383	3.558	0	50	DHAA	
Cn1ccnc1-c1cccc(-c2ccn(C[C@@H]3CCCCO3)n2)c1	19741635	RUKWONBISNODDO-KRWDZBQOSA-N	322.412	3.520	0	50	DHAA	
Cc1ccc(-c2nsc(NC(=O)c3ccc(F)cc3)n2)s1	21806018	HLXWWFHQXFGUPC-UHFFFAOYSA-N	319.386	3.966	0	50	DHAA	
Cc1cc(F)c(Br)cc1I	57989222	ACDTXEFSNCPJED-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	in-vitro
Cc1cc2cc(C(=O)NCCCCc3ccccn3)ccc2o1	65433204	UPBWFMFGQUMAFS-UHFFFAOYSA-N	308.381	3.889	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(NCc3nccn3C(C)C)n2n1	72478699	TZLLRVHQXVJTDQ-UHFFFAOYSA-N	312.421	3.551	0	50	DHAA	
CSCc1ccc(N2CCC([C@H](C)N3CCCC3)CC2)nc1	82098901	PDUIGAOSZSKMSF-HNNXBMFYSA-N	319.518	3.645	0	50	DHAA	
CCc1ccc(-c2ncccc2C(=O)N2C[C@H]3CC[C@@H]2C3)cc1	97514317	DWFLEZOJRKSDQO-DOTOQJQBSA-N	306.409	3.936	0	50	DHAA	
CSc1ccc(CN2CCC(c3ccnc(C)n3)CC2)cc1	97570927	CEIDTWCPBXRVGZ-UHFFFAOYSA-N	313.470	3.887	0	50	DHAA	
O=C(NCC1(CCO)CCCCC1)c1cc2cc(F)ccc2o1	137265421	XKRANSNSRWLKQR-UHFFFAOYSA-N	319.376	3.635	0	50	DHAA	
COC(=O)c1cccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)c1	221525914	IFKGSVWSGGJTLW-UHFFFAOYSA-N	324.302	3.620	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](NCc1cccc(N3CCC3=O)c1)CC2	225668721	BDGYATZGEIZUIY-IBGZPJMESA-N	306.409	3.509	0	50	DHAA	
Cc1ccc(N2N3C(=O)O[C@]4(C)CC[C@@H](C2(C)C)[C@]34C)cc1	239305920	GENIPKLLJWZBFJ-QGTPRVQTSA-N	300.402	3.888	0	50	DHAA	
CC[C@@H](NC[C@H](O)c1ccc(F)cc1)c1ccc(OC)cc1	278552741	VXQADLGGLFXVBG-MSOLQXFVSA-N	303.377	3.609	0	50	DHAA	
CCOCc1ccc(Nc2ncncc2Br)cc1	360886032	UJBXCZJIICDRDH-UHFFFAOYSA-N	308.179	3.519	0	50	DHAA	
COc1c(F)cc(-c2ccc(C(=O)N3CCCC3)cc2)cc1F	426376405	PUPUJZBJJIXJKH-UHFFFAOYSA-N	317.335	3.876	0	50	DHAA	
Cc1ccc(C)c(C(=O)Nc2c(O)n[nH]c2-c2ccccc2)c1	646464783	DMSPNBLRQRNKSS-UHFFFAOYSA-N	307.353	3.651	0	50	DHAA	
Cc1nc(C(C)C)oc1C(=O)N1Cc2ccccc2O[C@@H](C)C1	647044383	YIKKYFVXSIASEV-LBPRGKRZSA-N	314.385	3.530	0	50	DHAA	
Cc1ccc(F)cc1C1(c2noc(C[C@@H](N)CC(C)C)n2)CC1	904718794	RAAXDQNEWOFFJH-AWEZNQCLSA-N	317.408	3.513	0	50	DHAA	
COc1ccc(-c2ccc(OCCN3CCCC3)cc2)cc1F	1239579171	HHFXAQHDBIHMEL-UHFFFAOYSA-N	315.388	3.976	0	50	DHAA	
CC1(C)CN(C(=O)[C@H]2C[C@@H]2c2ccccc2)c2ccccc2O1	1435554771	KMLFEZIWLQQYEY-CVEARBPZSA-N	307.393	3.994	0	50	DHAA	
CCCC[C@@H](Nc1cc(N)nc(SC)n1)c1cccnc1	1529153646	SWXRQIDAMXXBMK-GFCCVEGCSA-N	303.435	3.519	0	50	DHAA	
CCCSCc1nnc2sc(CCc3ccccc3)nn12	1775972040	BILJLHMFNJYXOT-UHFFFAOYSA-N	318.471	3.614	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(-c3cnccn3)cn2)c(Cl)c1	1857529956	VTIMTOOGJFQROE-UHFFFAOYSA-N	324.771	3.753	0	50	DHAA	
O=C(O)c1n[nH]c2cc(OCc3ccc4ccccc4c3)ccc12	1875301134	BFNZISSCLNKJEY-UHFFFAOYSA-N	318.332	3.993	0	50	DHAA	
C[C@@H]1NCCC[C@@H]1C(=O)Nc1cccc([C@@H](F)C(F)(F)F)c1	2325795933	GMOGWDOGCBXKPC-TVYUQYBPSA-N	318.314	3.586	0	50	DHAA	
Clc1cc(Br)ccc1I	160565	OHHKQBZOURGNLR-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
O=C1c2ccccc2C[C@]12O[C@H]2c1ccc(Br)cc1	163805	NQZFTSFFBARDLY-HOTGVXAUSA-N	315.166	3.698	0	50	DHAA	
CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc(C=O)cc2)cc1	336510	LPDDQYUDGGXWBN-UHFFFAOYSA-N	316.422	3.771	0	50	DHAA	
c1ccc(-c2nnc(OC[C@H]3CCCO3)c3ccccc23)cc1	531658	YQSBXKRJTUXTJL-OAHLLOKOSA-N	306.365	3.855	0	50	DHAA	
CCOC(=O)c1c(C)n(CCCOC(C)C)c2ccc(O)cc12	2191834	NNPOUMONIWOCPE-UHFFFAOYSA-N	319.401	3.647	0	50	DHAA	
Cc1ccc(-c2nc3ccc(Br)cn3c2C=O)cc1	2510937	DGKFIYZWANAHPR-UHFFFAOYSA-N	315.170	3.885	0	50	DHAA	
Clc1cc(Br)ccc1OCCCN1CCCC1	3461238	FPKQODYADOHRNX-UHFFFAOYSA-N	318.642	3.967	0	50	DHAA	
CC(=O)N[C@]1(c2ccccc2)CCN(C)[C@@H](c2ccccc2)[C@H]1C	4011761	LTMCHGVWSAGBIT-MAODMQOUSA-N	322.452	3.731	0	50	DHAA	
CSc1cccc(N2C[C@H](c3nc4ccccc4[nH]3)CC2=O)c1	4033597	KGZRHHGATFNOBR-GFCCVEGCSA-N	323.421	3.805	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(-n2cccn2)cc1	4839430	LXAUWTWGLVMQTQ-UHFFFAOYSA-N	307.353	3.523	0	50	DHAA	
Cc1cc(Cl)cc(Br)c1OCCn1ccnc1	4841490	OETXXBDBRLDIBQ-UHFFFAOYSA-N	315.598	3.686	0	50	DHAA	
Cc1ccc(N2C[C@H](c3nc4ccccc4[nH]3)CC2=O)c(C)c1	4949736	CFPJVGNMBPOINZ-CQSZACIVSA-N	305.381	3.700	0	50	DHAA	
COc1ccccc1N1CCN([C@H](C)CCc2ccccc2)CC1	4981222	LDLFDUWJSYEOBY-GOSISDBHSA-N	324.468	3.839	0	50	DHAA	
Cc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1Cl	5027178	HJWSXRVLIXWFPV-UHFFFAOYSA-N	308.853	3.687	0	50	DHAA	
CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O	5101471	IQXWQRXHBOUJEX-MDWZMJQESA-N	303.314	3.752	0	50	DHAA	
COC(=O)c1ccccc1NC(=S)Nc1cc(C)cc(C)c1	6545886	DMBPXMSLEXUTJQ-UHFFFAOYSA-N	314.410	3.899	0	50	DHAA	
Cc1ccc(Cl)c(OC(C)(C)C(=O)NCc2ccccn2)c1	6613450	BRKXDBNPVNBKKF-UHFFFAOYSA-N	318.804	3.517	0	50	DHAA	
Cc1cnc(C(=O)N2CCC[C@@H](CCc3ccccc3C)C2)cn1	15074576	CJCHNZBTFRBXBZ-KRWDZBQOSA-N	323.440	3.578	0	50	DHAA	
Cc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1	19781873	CXEOXHFRVSMJHA-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
Cc1cc(C)c2nc(SCCN3CCOCC3)cc(C)c2c1	19820841	QEQIBGZMXIXIFT-UHFFFAOYSA-N	316.470	3.584	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(C)cc2)cc1	20278163	DHXCTEHSQBHJSQ-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
C[C@@H](NC(=O)c1cccc(Oc2ncccn2)c1)c1ccccc1	72446729	ZRFJMEQVGFWBOB-CQSZACIVSA-N	319.364	3.760	0	50	DHAA	
CCn1c(CCNc2ccc3cc[nH]c3n2)nc2ccccc21	72462778	MZZFESCJINRYBH-UHFFFAOYSA-N	305.385	3.587	0	50	DHAA	
CCc1ccc(CN(C)C(=O)Nc2c(C)cccc2OC)nc1	95500730	VINLIRRXZIMBHO-UHFFFAOYSA-N	313.401	3.625	0	50	DHAA	
C[C@H](NC(=O)CC1CC(C)(C)NC(C)(C)C1)c1ccc(O)cc1	97797552	IWLYZUFCQUFGKR-ZDUSSCGKSA-N	318.461	3.516	0	50	DHAA	
CC(C)CC[C@@H]1CCCCN1c1nnc(-c2ccon2)s1	170603453	XEIZFDTVBLXGNJ-LBPRGKRZSA-N	306.435	3.988	0	50	DHAA	
COc1ccc([C@H](NC(=O)Nc2ccncc2F)C2CC2)cc1	184200116	RLWPJDGSURXKIN-MRXNPFEDSA-N	315.348	3.502	0	50	DHAA	
NC(=O)[C@@H](Sc1nc(-c2ccccc2)co1)c1ccccc1	195108130	SISJERYYODXZSP-HNNXBMFYSA-N	310.378	3.660	0	50	DHAA	
COc1ccc(F)c(F)c1C(=O)N1CC[C@@H]1c1ccc(F)cc1	222699624	VTAPHYAYQHOGAL-CYBMUJFWSA-N	321.298	3.700	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@H](C)N[C@H]1CCC[C@@H]1CC	225669042	XKFDCSDXMAMYEP-KKUMJFAQSA-N	304.434	3.581	0	50	DHAA	
O=c1[nH]c2c(s1)[C@@H]1c3ccccc3O[C@@H]3CCC[C@H](S2)[C@H]13	230073049	RPODNVZRIFIAQZ-YVECIDJPSA-N	317.435	3.604	0	50	DHAA	
CC(C)Cc1nsc(N2CCC(c3nccs3)CC2)n1	253397496	XVTDKKPGTBWQDM-UHFFFAOYSA-N	308.476	3.577	0	50	DHAA	
C[C@H](NCc1cnn(CC(F)F)c1)c1cccc(C2CC2)c1	295998402	KTZJCGAAHBIXEW-LBPRGKRZSA-N	305.372	3.876	0	50	DHAA	
O=C(CCCc1cccs1)N1CCC(c2nccs2)CC1	360095264	IKUOCYKHYPDPCF-UHFFFAOYSA-N	320.483	3.934	0	50	DHAA	
CCC(CC)CNC(=O)N(Cc1ccsc1)C[C@H]1CCCO1	426510630	NAZPLPRYOKQTKG-MRXNPFEDSA-N	324.490	3.875	0	50	DHAA	
CC(C)(C)OC(=O)N1CCOc2c(Br)cccc21	606241600	BVODSCCVOQXLGX-UHFFFAOYSA-N	314.179	3.583	0	50	DHAA	
C[C@H](Cc1ccc(NC(=O)C2CCC=CCC2)cc1)C(=O)O	634803967	RDDUHUSLAKHDHU-CYBMUJFWSA-N	301.386	3.635	0	50	DHAA	
CCOCc1cc(CNc2c(Cl)ccnc2O)ccc1OC	656781390	RTXVXJIFSJCGLO-UHFFFAOYSA-N	322.792	3.598	0	50	DHAA	
O=C(NC1CCC(F)(F)CC1)N[C@H]1CCCOc2ccccc21	677763097	WOYRENWPRLRJMW-AWEZNQCLSA-N	324.371	3.777	0	50	DHAA	
CC(C)c1cc(C(=O)N(C)Cc2cc3cc(F)ccc3[nH]2)no1	952860298	LITQJKPLZLXSBJ-UHFFFAOYSA-N	315.348	3.691	0	50	DHAA	
CCSc1ccccc1NC(=O)CCN1CCCCCC1=O	952970514	KXOYHUGXXLQGNO-UHFFFAOYSA-N	320.458	3.530	0	50	DHAA	
C[C@]1(C(=O)NCCc2ccc(C(F)(F)F)cn2)CC=CCC1	952994339	ANCUWLLBFCJESK-HNNXBMFYSA-N	312.335	3.506	0	50	DHAA	
Cc1ccc(CNCCCn2ccnc2C(C)C)c(F)c1F	1506421843	KCSQAHJAUJSLIA-UHFFFAOYSA-N	307.388	3.773	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)CCc1ccccc1C)C2	1704300845	XXEJMUQBDZTWHP-QUCCMNQESA-N	315.457	3.735	0	50	DHAA	
OC[C@@H]1C[N@@]1C(c1ccccc1)(c1ccccc1)c1ccccc1	1857775845	YAFYNSAZZKZZSR-JTHBVZDNSA-N	315.416	3.655	0	50	DHAA	
O=C1CCN(C(=O)[C@H](c2cccs2)C2CCCCC2)CC1	1875292345	FCDBQFKAQTVOBD-INIZCTEOSA-N	305.443	3.604	0	50	DHAA	
C[C@@H](OC(=O)c1cn(C)c2ccc(Cl)cc12)C(F)(F)F	1875334181	CHCWOMXOGONXPS-SSDOTTSWSA-N	305.683	3.939	0	50	DHAA	
CC(C)[C@H](C(=O)Nc1ccnc(O)c1)c1ccc(Cl)cc1	1940196044	GAULOUOBFXIGGZ-HNNXBMFYSA-N	304.777	3.819	0	50	DHAA	
OC1(c2ccc(-c3cc(-c4ccccc4)no3)cc2)CCNCC1	2100544817	KLUMFTSBOMHXBV-UHFFFAOYSA-N	320.392	3.580	0	50	DHAA	
Cc1cc(Nc2ncc3ccccc3n2)ccc1N1CCCC1=O	2325822678	IQKBGEDHVTWXTK-UHFFFAOYSA-N	318.380	3.809	0	50	DHAA	
COc1ccc(-c2ccnc3cc(F)cnc23)cc1CN(C)C	2325859195	QQWHEZVBRIABRO-UHFFFAOYSA-N	311.360	3.506	0	50	DHAA	
O=C(OCc1ccc(Br)cc1)c1ccccc1O	3294958	CFRXPMSUVFUNGV-UHFFFAOYSA-N	307.143	3.512	0	50	DHAA	
CCN(CC)C(=O)[C@H](C)Sc1cc(C)c2ccccc2n1	11907441	DAORCRPJVOQKPW-ZDUSSCGKSA-N	302.443	3.892	0	50	DHAA	
Fc1cccc(Cl)c1-c1nc2c(cnn2Cc2ccco2)[nH]1	19608161	TXDAQNNUFUCTJP-UHFFFAOYSA-N	316.723	3.860	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccc(C)c2)cc1	20401834	LDMRLALJXVNQNJ-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
CCn1nccc1[C@H]1CCCN1C(=O)Nc1cccc(Cl)c1	21791705	YJIXGMANDLTTFT-CQSZACIVSA-N	318.808	3.925	0	50	DHAA	
CCOc1cccc(OCCOCCOc2ccccc2F)c1	22238499	ZRGBMQOPKMFJAO-UHFFFAOYSA-N	320.360	3.699	0	50	DHAA	
c1ccc2nc(-c3nccn3CCN3CCCCC3)ccc2c1	67821840	RRGZKCIVKQRJJS-UHFFFAOYSA-N	306.413	3.584	0	50	DHAA	
CCCN1C[C@H]2CC[C@@H]1CN(C(=O)c1cccc(Cl)c1C)C2	92099766	XFHWLSQLIBBINR-HUUCEWRRSA-N	320.864	3.595	0	50	DHAA	
CCCCn1nc(C2CC2)nc1Cc1ccc(OC)c(OC)c1	95382727	MJEINAPHVIXXNX-UHFFFAOYSA-N	315.417	3.564	0	50	DHAA	
CCOc1ccc(NC(=O)N(C)CCC[C@@H]2CCCO2)c(F)c1	96149685	SUJYJBHVBQLFJF-CYBMUJFWSA-N	324.396	3.647	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(-c3cnco3)cc2)c(OC)c1	133101431	SHJKFUHOHSJXEB-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
O=C(Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CC=CC1	172551857	ORCFGYOGNWEWFU-UHFFFAOYSA-N	323.274	3.660	0	50	DHAA	
Cc1[nH]c2ncnc(NC(=O)C3(Cc4ccccc4)CC3)c2c1C	183573120	QZFQZASQALUAJM-UHFFFAOYSA-N	320.396	3.536	0	50	DHAA	
CC(C)[C@H](NC(=O)OC(C)(C)C)c1nc(-c2ccccc2)no1	227156441	NNOQUHFUDUIXQF-ZDUSSCGKSA-N	317.389	3.958	0	50	DHAA	
Cc1c(CN(CCCO)Cc2cccnc2)oc2ccccc12	243901505	BCAKHSSRCGPOCI-UHFFFAOYSA-N	310.397	3.521	0	50	DHAA	
CCc1ccc(CN2CCCN(CC3CC3)[C@@H](C(C)C)C2)nc1	257371831	DVURGHNQKDZXNP-HXUWFJFHSA-N	315.505	3.586	0	50	DHAA	
CCc1cccnc1NC(=O)[C@H](C)[C@H]1OCCc2sccc21	295153899	CIMPTZWTLXNXKC-IAQYHMDHSA-N	316.426	3.594	0	50	DHAA	
Cc1nccn1[C@@H](C)CC(=O)N(Cc1ccsc1)CC(C)C	299757495	IARMLIZYNMTMEG-AWEZNQCLSA-N	319.474	3.889	0	50	DHAA	
C[C@H]1CO[C@H](C)CN1Cc1cc(-c2ccc(Cl)cc2)no1	338409814	NAKODRVBRFAZHD-NWDGAFQWSA-N	306.793	3.604	0	50	DHAA	
Cc1nc2c(C(=O)N3Cc4ccccc4C4(CC4)C3)cccc2o1	365305739	MBFIPTHUTQUXCT-UHFFFAOYSA-N	318.376	3.824	0	50	DHAA	
CCOc1nccc(C)c1C(=O)N1CCC[C@@H](C(C)C)CC1	622374606	VGKFVSICZCRBAO-OAHLLOKOSA-N	304.434	3.687	0	50	DHAA	
Oc1ccc(F)c(CN2CCC[C@@H](Cc3nccs3)C2)c1F	896535303	KVKWJJRMTUACBC-NSHDSACASA-N	324.396	3.582	0	50	DHAA	
Cc1cc(C)nc(CN(C)Cc2cnn(-c3ccccc3F)c2)c1	952989315	CQPGKLZGALUCIX-UHFFFAOYSA-N	324.403	3.655	0	50	DHAA	
CCN1CCC[C@H]1Cn1ccnc1-c1ccc2c(ccn2C)c1	1857740764	YMMFRRFHKAEYQJ-KRWDZBQOSA-N	308.429	3.526	0	50	DHAA	
CC(C)(C)n1cc(CNc2ccc3c(c2)NC(=O)CCC3)cn1	1875284239	RWKGRBCEMMVSDB-UHFFFAOYSA-N	312.417	3.525	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2CN)cc1)C1[C@@H]2CCC[C@@H]12	1875287475	LSGUKAYAWBABTE-RTBURBONSA-N	320.436	3.683	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)c3ncn(C(C)(C)C)n3)[C@@H]1C2	2325865841	RXJQHTMLGVDZKB-KBPBESRZSA-N	317.433	3.572	0	50	DHAA	
COc1ccc(-c2onc(N[C@@H](C)C(C)C)c2C(=O)O)cc1	2356134883	GZKCELACVWEYFK-JTQLQIEISA-N	304.346	3.505	0	50	DHAA	
Cc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)c1	367166	JUZPHDZPNVTNOP-UHFFFAOYSA-N	323.421	3.928	0	50	DHAA	
CN1CCN(c2cc(-c3cccs3)nc3ccccc23)CC1	407437	OHIXLXNUKMHJJF-UHFFFAOYSA-N	309.438	3.715	0	50	DHAA	
Nc1ccc(Br)cc1[C@@H](O)c1ccccc1Cl	432903	ZUXDXWPXEXSRSL-ZDUSSCGKSA-N	312.594	3.766	0	50	DHAA	
CCOc1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1	434273	WNDDCDPZSFIHJZ-UHFFFAOYSA-N	324.833	3.850	0	50	DHAA	
CCOCCOC(=O)COc1ccc(-c2ccc(C)cc2)cc1	1778838	GGVWERVJUPOORB-UHFFFAOYSA-N	314.381	3.621	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1	2165661	USMZNCYKXHVHAM-HOTGVXAUSA-N	301.386	3.635	0	50	DHAA	
CC(=O)Nc1ccc(OCCCOc2ccc(F)cc2F)cc1	2546346	RZLOGGZBMKXEKY-UHFFFAOYSA-N	321.323	3.771	0	50	DHAA	
C[C@@H]1OP2(CN3CCCCCC3)(O[C@@H](C)[C@@H](C)O2)O[C@@H]1C	5528444	TXBMKILWBITVSU-NMWPEEMBSA-N	319.382	3.681	0	50	DHAA	
COc1cc(NC(=O)c2csc(C)c2)c(OC)cc1Cl	13326336	MCCOVIGUIKIFRE-UHFFFAOYSA-N	311.790	3.979	0	50	DHAA	
CCOc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1	13632174	ZQYWZEQBCZIIJR-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1	18066223	CHDHODOILUJRNS-UHFFFAOYSA-N	324.409	3.511	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN3Cc3c(C)noc3C)[nH]c2c1	19840403	CPPZOHQPNCBKBK-QGZVFWFLSA-N	310.401	3.813	0	50	DHAA	
CN(Cc1ccsc1)C(=O)c1ccc([C@H]2CCCO2)s1	67473373	RUHQEWRLHXIULT-GFCCVEGCSA-N	307.440	3.933	0	50	DHAA	
CSCC[C@@H]1c2nc[nH]c2CCN1Cc1ccc(F)c(F)c1	67654863	BCMGQYNFBIGLAR-OAHLLOKOSA-N	323.412	3.540	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)Cc1cnn(C)c1C1CC1	72164350	HNIFHBSFEOQUFD-UHFFFAOYSA-N	322.412	3.585	0	50	DHAA	
N#Cc1ccc(Oc2ccc(Br)c(CO)c2)cc1	114176713	DAMOSKSUIVLOJT-UHFFFAOYSA-N	304.143	3.605	0	50	DHAA	
Cc1cc(N[C@H]2c3ccccc3CCC[C@@H]2C)n2ncnc2n1	170596133	GPBPZMLLCGZLOK-YVEFUNNKSA-N	307.401	3.558	0	50	DHAA	
C[C@@H](c1ccco1)N(C)C(=O)Nc1cnc(C(C)(C)C)nc1	171317911	QMXXGKHFGLNDJC-NSHDSACASA-N	302.378	3.592	0	50	DHAA	
Cc1ccc(NC(=O)NCC2(C)Cc3ccccc3C2)c(C)n1	179903658	HHGRIQWDLBKBEH-UHFFFAOYSA-N	309.413	3.625	0	50	DHAA	
C[C@]1(Cc2ccccc2)CCCN1C(=O)c1cc(C2CC2)on1	184027456	GZOVGTRJCXAHEI-LJQANCHMSA-N	310.397	3.789	0	50	DHAA	
Oc1ccc2cc(CN3CCC[C@@H](Cn4ccnc4)C3)ccc2c1	215580278	HAVMJAHHXNHMRJ-QGZVFWFLSA-N	321.424	3.654	0	50	DHAA	
O=C(NCCc1ccc2[nH]ccc2c1)c1ccc(F)cc1Cl	225659503	KSPAIBWKGKNQAB-UHFFFAOYSA-N	316.763	3.933	0	50	DHAA	
CC(C)c1noc2ncc(C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)cc12	229662377	IQUBSQGYBVEICN-TYNCELHUSA-N	315.417	3.901	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)N2CC[C@@H](c3ccccc3)C2)cc1	229723216	AVVAUGMMDLNEKV-DOTOQJQBSA-N	324.424	3.512	0	50	DHAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@@H](C)[C@H]2COc3ccccc32)c1	252517275	DMQJDKSIQNETFL-UDTPNQRGSA-N	321.420	3.779	0	50	DHAA	
CC(=O)NC(C)(C)c1noc([C@@H]2CCC[C@@H]3CCCC[C@H]32)n1	253417270	VMQWVBGWXWHJGD-BFHYXJOUSA-N	305.422	3.515	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)NCc1cccnc1	297283655	CFXOQVQIJBYGQG-RKVPGOIHSA-N	309.413	3.558	0	50	DHAA	
C[C@@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccc(F)cc1	299165690	UIZLWYHBXHCASL-AWEZNQCLSA-N	312.388	3.906	0	50	DHAA	
c1cc(-c2cn3c(n2)CCCC3)ccc1NCC[C@H]1CCOC1	408514305	CCOIVJPFCMTLME-HNNXBMFYSA-N	311.429	3.725	0	50	DHAA	
O=C(c1coc(-c2ccccc2Cl)n1)N1CC[C@@H]1C1CC1	452488940	PMBBPCBWQRXFLP-CQSZACIVSA-N	302.761	3.620	0	50	DHAA	
C[C@@H]1CCC(C)(C)N1C(=O)C1CCN(Cc2ccccc2)CC1	662020575	TWVMXSMKWPBYHJ-MRXNPFEDSA-N	314.473	3.688	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccon1	828228700	ATGWTRKVBSHVLB-UHFFFAOYSA-N	305.293	3.735	0	50	DHAA	
Cc1ccc(NCCCNCc2ccc(C)c3ncccc23)nc1	952965577	AIRIVBQLIWJWOH-UHFFFAOYSA-N	320.440	3.838	0	50	DHAA	
Cc1cc(CNc2ccc3c(c2)nc(C)n3[C@H](C)CO)cc(C)n1	1474173750	XEHFRGDNDNGCSN-CQSZACIVSA-N	324.428	3.522	0	50	DHAA	
Cc1cc(C2CCN(C(=O)N(C)C3CCCCC3)CC2)on1	2325818053	VTYDEDSHIVOZCI-UHFFFAOYSA-N	305.422	3.547	0	50	DHAA	
c1cc2ccc(-c3cncc(N[C@@H]4CCCNC4)n3)cc2s1	2325856543	UOYCNLXFHZCYOX-CQSZACIVSA-N	310.426	3.522	0	50	DHAA	
C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3occc3c2)cc1	2325889757	QZVZHDKJANPVNZ-UHFFFAOYSA-N	320.348	3.834	0	50	DHAA	
Cc1cc(C)n2ncc(-c3cccc(Br)c3)c2n1	38196	VCLPEIYGFSLHEN-UHFFFAOYSA-N	302.175	3.776	0	50	DHAA	
C[C@H](Sc1nc2ccccc2n1Cc1ccccc1)C(=O)O	84755	YEYSKECLEWIAQW-LBPRGKRZSA-N	312.394	3.650	0	50	DHAA	
COc1ccc(CCNc2ncnc3sc(C)c(C)c23)cc1	102261	ILMBIMCVRADMGG-UHFFFAOYSA-N	313.426	3.971	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(Cc2ccncc2)cc1	266726	WUZBHFVSOTXJPF-UHFFFAOYSA-N	318.376	3.933	0	50	DHAA	
O=C(NC(=O)c1ccc(Cl)cc1)Nc1cccc(Cl)c1	401792	KFDPTKHOYPGBRY-UHFFFAOYSA-N	309.152	3.955	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1	2735313	UXRXBUNSLNSLSY-ZIAGYGMSSA-N	309.475	3.651	0	50	DHAA	
CCCCc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	2760764	FOPROPNKWWWKOQ-UHFFFAOYSA-N	315.438	3.781	0	50	DHAA	
O=C(c1ccc(Br)s1)N1CCc2ccccc2C1	2872541	CDQZPPMDZCCTER-UHFFFAOYSA-N	322.227	3.709	0	50	DHAA	
CCCCC1(CCCC)NC(=S)N(Nc2ccccc2)C1=O	3211015	LWALDMBZZDQNEW-UHFFFAOYSA-N	319.474	3.849	0	50	DHAA	
O=C(CN1CCCCCC1)Nc1c(Cl)cccc1Cl	6742130	JRNHYWQKQLEFJI-UHFFFAOYSA-N	301.217	3.808	0	50	DHAA	
COc1cccc(-c2cnnc(NCC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)c1	12025511	DJZIJZMZYWWRQG-QLFBSQMISA-N	322.412	3.561	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2	13010283	UKEOQXKDQMBFDU-UHFFFAOYSA-N	301.405	3.701	0	50	DHAA	
O=C(Nc1ccc(F)cc1)c1nnn(-c2ccccc2)c1C1CC1	16624566	AYYAIZXVQSHRHN-UHFFFAOYSA-N	322.343	3.536	0	50	DHAA	
O=C(/C=C/c1ccccc1)NCC1=CCCN([C@@H]2C=CCCC2)C1	65526219	WNJVPKHRZUPINU-FBRRREGBSA-N	322.452	3.557	0	50	DHAA	
CC1=C(c2ccccc2)[C@H]1c1nc(CC2CCN(C)CC2)no1	67921054	YFVVIARAPPHEFQ-SFHVURJKSA-N	309.413	3.525	0	50	DHAA	
c1ccc(-c2ncc(Cn3ccnc3[C@@H]3CCOC3)s2)cc1	71755271	UYEMPSZVLWTATE-CQSZACIVSA-N	311.410	3.559	0	50	DHAA	
C[C@H](C1CC1)n1cc(NC(=O)Cc2c[nH]c3ccccc23)cn1	186339794	GWQQVCIVTUZTSN-GFCCVEGCSA-N	308.385	3.517	0	50	DHAA	
CCc1nn(C)c(CC)c1CC(=O)Nc1cc(Cl)ccc1F	191568880	KHDYVAXXGLOASA-UHFFFAOYSA-N	323.799	3.519	0	50	DHAA	
O=C(Cc1noc2ccccc12)N1CCCC[C@@H]1c1ccccn1	215520311	BARLRGCJKYXLSH-QGZVFWFLSA-N	321.380	3.519	0	50	DHAA	
COc1ccc([C@H](O)[C@H](C)N[C@@H]2CCC[C@@H](C3CC3)C2)cc1	222113838	CHEFIUIZGVKAAA-CNDLSXRNSA-N	303.446	3.676	0	50	DHAA	
CC(C)[C@H](c1ccccc1)N(C)C(=O)c1ccc(C(=O)O)s1	236719304	MUMQZGFPIDILGI-OAHLLOKOSA-N	317.410	3.916	0	50	DHAA	
COCCc1ccccc1NC(=O)NCCC[Si](C)(C)C	241897232	TWTVKRFHTHAFSA-UHFFFAOYSA-N	308.498	3.725	0	50	DHAA	
Cc1cc(NC(=O)NC[C@H]2CC[C@H](CO)CC2)ccc1Cl	244701101	KAFMNHXGICTOEM-JOCQHMNTSA-N	310.825	3.569	0	50	DHAA	
Fc1cc(OC(F)F)cc(Br)c1Br	263624348	PNXAAUKQOOAMGF-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
Cc1c(NC(=O)N2CCCCCCC2)cc2[nH]cnc2c1C	299791952	DRUBGXDGCKSJLQ-UHFFFAOYSA-N	300.406	3.978	0	50	DHAA	
N=C(O)[C@H](NC[C@H]1CCO[C@@H]1c1ccccc1)c1ccccc1	328623147	IXXWYXFMQBWKBE-KZNAEPCWSA-N	310.397	3.630	0	50	DHAA	
CCC1(NC(=O)Cc2c(Cl)cccc2Cl)CCOCC1	408513706	HUBYSCFHKVBXSV-UHFFFAOYSA-N	316.228	3.611	0	50	DHAA	
CC1(C)CN(C(=O)c2cc(C(F)F)[nH]n2)C[C@H]1c1ccccc1	426361030	BCQIGKSKBOVYHZ-LBPRGKRZSA-N	319.355	3.613	0	50	DHAA	
COc1ccc2oc(CN3CCC[C@@H](CCC(=O)O)C3)cc2c1	871620531	FHIZLUKWTPWIOE-ZDUSSCGKSA-N	317.385	3.518	0	50	DHAA	
CCCOc1ccc(CN(C)[C@H](C)c2ccncc2)cc1CO	952972484	DCPXJAMVPOSAAM-OAHLLOKOSA-N	314.429	3.556	0	50	DHAA	
CCCSCc1nnc2sc(-c3ccc(F)cc3)nn12	1772491360	DYVICIPQPYNCFI-UHFFFAOYSA-N	308.407	3.635	0	50	DHAA	
Oc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cc1	1857692501	HTVIDNHFXWWGLF-FUHWJXTLSA-N	311.429	3.520	0	50	DHAA	
Cc1cc(C(=O)OCCO[C@H]2CCCC[C@H]2C)n(C(C)(C)C)n1	1875357524	KPDIAIPEPSLREG-CJNGLKHVSA-N	322.449	3.699	0	50	DHAA	
CCc1c(C(=O)Nc2cnc(C(C)(C)C)nc2)csc1C	2325840786	QBTWWIFHBNDHKR-UHFFFAOYSA-N	303.431	3.959	0	50	DHAA	
Cc1nn2c3c(cnc2c1-c1ccccc1)C(=O)CC(C)(C)C3	32693	PZPLQZRABVRTRD-UHFFFAOYSA-N	305.381	3.860	0	50	DHAA	
Cc1ccccc1NS(=O)(=O)c1ccc(CC(C)C)cc1	248899	AYTXUUPAHCVJLY-UHFFFAOYSA-N	303.427	3.994	0	50	DHAA	
CCc1cccc(C)c1NC(=O)[C@@H](C)Oc1ccc(OC)cc1	442222	HXKUMBHPLNTMEK-CQSZACIVSA-N	313.397	3.972	0	50	DHAA	
Cc1cc(Nc2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1	1270239	QDPHGNZXTLUNFC-UHFFFAOYSA-N	313.792	3.985	0	50	DHAA	
CCCCOc1ccccc1NC(=O)[C@@](F)(OC)C(F)(F)F	3672547	JVUUVKHHQXCVGQ-CYBMUJFWSA-N	323.286	3.679	0	50	DHAA	
CCOc1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1OC	4809736	HWQIYBUTTOJTQA-PKNBQFBNSA-N	322.364	3.501	0	50	DHAA	
O=C1CCCc2nc3c(cc21)[C@H](O)Oc1c-3ccc2ccccc12	6476672	IZUYABJCNMAGBM-HXUWFJFHSA-N	317.344	3.804	0	50	DHAA	
CC(C)(O)c1nc2ccccc2n1CCCOc1ccccc1	8785994	RHNFKWLOWDDLMS-UHFFFAOYSA-N	310.397	3.733	0	50	DHAA	
C[C@H]1CCCN(C(=O)c2ccc(CN3CCCCC3)cc2)C1	10541734	KEVKJVFCLJSKBX-INIZCTEOSA-N	300.446	3.545	0	50	DHAA	
Cc1ccc(-c2nc(CN(C)[C@@H](C)c3ccon3)c(C)o2)o1	12592683	YDBGWHQNAGPMMQ-NSHDSACASA-N	301.346	3.732	0	50	DHAA	
Cn1cc(CN2CCC[C@H](CCc3ccc(F)c(F)c3)C2)cn1	14970253	VMOPWNSVMMUJIX-OAHLLOKOSA-N	319.399	3.543	0	50	DHAA	
Cc1ccccc1CN1CCN(C(=O)Nc2ccccc2C)CC1	20418554	QPXPFHDERGAGTF-UHFFFAOYSA-N	323.440	3.653	0	50	DHAA	
Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1	26898843	CJRRILXBSCRHKN-UHFFFAOYSA-N	312.170	3.968	0	50	DHAA	in-vitro
Cc1cccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@H]3C)c1	33088826	YVGCMPBNSGFQFB-CYBMUJFWSA-N	318.376	3.679	0	50	DHAA	
Cc1cccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@@H]3C)c1	33088827	YVGCMPBNSGFQFB-ZDUSSCGKSA-N	318.376	3.679	0	50	DHAA	
Cc1c[nH]c(Cn2cnc(-c3ccccc3)c2C2CC2)c(C)c1=O	65383887	YHNURCTWAZLZPF-UHFFFAOYSA-N	319.408	3.781	0	50	DHAA	
CCc1[nH]c2c(CNc3ncc(C)c(N)n3)cc(C)cc2c1C	71750730	QIIARSSESAMQGY-UHFFFAOYSA-N	309.417	3.640	0	50	DHAA	
COCCC[C@H]1CCCN(Cc2cc3cc(F)ccc3n2C)C1	77460013	DBIYYNAMCIPKTQ-OAHLLOKOSA-N	318.436	3.956	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)C1(c2ccccc2F)CC1	82137761	YZYAXOZJVCVVGS-OAHLLOKOSA-N	319.420	3.665	0	50	DHAA	
Cc1cc2cc(C(=O)NCCSc3ccccn3)ccc2o1	91964510	STRSMXXZMSNTCU-UHFFFAOYSA-N	312.394	3.658	0	50	DHAA	
CN(CCc1ccc(Br)cc1)C(=O)OC(C)(C)C	95495796	WWQRHCQPQUHKFR-UHFFFAOYSA-N	314.223	3.859	0	50	DHAA	
Cc1nc(CC(=O)N(Cc2ccccc2)CC2CCC2)cs1	96165364	GCIMDFJIIIAKGS-UHFFFAOYSA-N	314.454	3.823	0	50	DHAA	
CCCN(C(=O)c1cc(C)nc(O)c1)[C@@H]1CCc2ccccc2C1	133447854	ALEFKVUTKBJBFH-GOSISDBHSA-N	324.424	3.505	0	50	DHAA	
O=C(CCN1CCCC[C@H]1c1nccs1)c1ccccc1	182180893	GMDRDTXXVGFWEN-HNNXBMFYSA-N	300.427	3.943	0	50	DHAA	
CCc1nn(C)c(Cl)c1CN1CCCC[C@H]1c1cc(C)on1	215001883	GUTFLOPIFZRJMC-HNNXBMFYSA-N	322.840	3.660	0	50	DHAA	
Cc1occc1C(=O)NC[C@@H](c1ccccc1)N1CCCCC1	215722064	XINUESZVENOOGX-SFHVURJKSA-N	312.413	3.545	0	50	DHAA	
C[C@@H](c1cccc(-c2cccc(C(=O)N(C)C)n2)c1)N1CCCC1	216047476	SBRYVVAZOFMDHN-HNNXBMFYSA-N	323.440	3.607	0	50	DHAA	
CCCCSCc1cc(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)oc1C	223104064	SWOMBHOCNJRVAJ-ILXRZTDVSA-N	323.458	3.529	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@H]2c2ccc(F)cc2)c1C	223326610	HLJNWXFHKGFIOA-HNNXBMFYSA-N	314.360	3.560	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)Cc1cccc2ccccc12	223474420	HOEQJBRISXXNKA-GOSISDBHSA-N	311.425	3.800	0	50	DHAA	
COc1ccc([C@@H]2CCCN2c2nccc(C(F)(F)F)n2)cc1	248247678	NDGDHEKXPIMDFR-ZDUSSCGKSA-N	323.318	3.846	0	50	DHAA	
CCC[C@@H](C(=O)NCc1ccc(Cl)s1)c1ccccn1	252506573	WAOIEDDCDGPABO-GFCCVEGCSA-N	308.834	3.997	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccoc2C2CC2)C[C@@H](c2ccsc2)O1	253395855	UCNVTMJTYYNJSH-ABAIWWIYSA-N	317.410	3.821	0	50	DHAA	
CC(C)CCC[C@@H](C)NC(=O)c1cnc(O)c2ccccc12	253536823	CQUIXIOIUZSGKH-CYBMUJFWSA-N	300.402	3.885	0	50	DHAA	
Fc1c(Br)ccc(Br)c1OC(F)F	263624362	PTFGLKQKSCZBFH-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)C1CCN(CC(F)F)CC1	281268005	VYDJCIQNNDISRW-UHFFFAOYSA-N	316.779	3.564	0	50	DHAA	
Cc1c(C(=O)N2CCCC[C@H]2c2cccc(F)c2)ccn1C	299761811	ZEODLSSMQQDPTI-KRWDZBQOSA-N	300.377	3.840	0	50	DHAA	
COc1cccc(CC(=O)N[C@@H](CC(C)C)c2cccnc2)c1	299782691	WBXHUEUJZZBLCH-SFHVURJKSA-N	312.413	3.536	0	50	DHAA	
c1cc([C@H]2CCCN2c2nc(C3CCCCC3)ns2)n[nH]1	333761812	CSPGRZHCYOAQCE-CYBMUJFWSA-N	303.435	3.650	0	50	DHAA	
CC[C@H]1C=CCN1C(=O)COc1ccc(Cl)c(Cl)c1	952860960	AULYMMZIAWGIAU-JTQLQIEISA-N	300.185	3.549	0	50	DHAA	
Cc1cccc(N2CCC(N[C@H](C)C(F)(F)F)CC2)c1C	1506429486	VCKCKTIFYYVDJG-CYBMUJFWSA-N	300.368	3.813	0	50	DHAA	
CCc1noc(NC(=O)c2ccc([C@H]3CCCO3)s2)c1C	1506430412	ZGZDMDIKYSZZSH-LLVKDONJSA-N	306.387	3.711	0	50	DHAA	
CCCn1nccc1NC(=O)[C@]1(c2ccc(F)cc2)CC1(C)C	1529099974	KGCQRPMZUQKKIZ-GOSISDBHSA-N	315.392	3.739	0	50	DHAA	
CCSCc1nnc2sc(-c3ccc(Cl)cc3)nn12	1772491454	WNOHUGQBHRRJBK-UHFFFAOYSA-N	310.835	3.759	0	50	DHAA	
CC(C)CC[C@@H](C)N1CCC[C@H](n2c(O)nc3cccnc32)C1	2325854009	KUYTWPZELIENHA-CABCVRRESA-N	316.449	3.599	0	50	DHAA	
c1cc(-c2ccc(N3CCSCC3)nc2)c2ccncc2c1	2325855211	MNKJPYKHNLWFKG-UHFFFAOYSA-N	307.422	3.850	0	50	DHAA	
Fc1ccc(CCN2CC[C@@H](n3cc4ccccc4n3)C2)cc1	2325856385	NLKUHBNEZRPCCP-GOSISDBHSA-N	309.388	3.665	0	50	DHAA	
FC(F)(F)c1ccc(I)c(Cl)c1	165072	ULJRBVGSKAKZKQ-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
COc1cccc(C(=O)Nc2ccccc2C(=O)OC(C)C)c1	191433	OMMDITYPJMJTSZ-UHFFFAOYSA-N	313.353	3.513	0	50	DHAA	biogenic
CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2)c1	342100	RZYAHAYOKYSFPP-UHFFFAOYSA-N	314.410	3.601	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)C[C@H](C)O1	396876	YKJBODNDQOEPBI-IUCAKERBSA-N	303.189	3.635	0	50	DHAA	
CN(C)c1ccc(NC(=O)c2csc3c2CCCC3)cc1	609032	CDWUBORHBWAHJJ-UHFFFAOYSA-N	300.427	3.945	0	50	DHAA	
O=C1NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S1	975867	ORRXLFZJXFPOJA-KPKJPENVSA-N	305.742	3.924	0	50	DHAA	
CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1	2762721	DFDWBRJQQRXMJA-UHFFFAOYSA-N	319.408	3.842	0	50	DHAA	
O=C(Nc1cccc2nc(C(F)(F)F)[nH]c12)c1ccc(F)cc1	4625387	YXRHRAYYGBYARX-UHFFFAOYSA-N	323.249	3.973	0	50	DHAA	
COc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1OC	5393958	PVOQKCHJJSIZJF-QGZVFWFLSA-N	312.413	3.826	0	50	DHAA	
CC(C)Sc1ccccc1C(=O)Nc1ccccc1C(N)=O	12382827	UTXWOQRARYCAPX-UHFFFAOYSA-N	314.410	3.538	0	50	DHAA	
CC(=O)c1ccc(N2CCN([C@@H]3CCC[C@H](C)C3)CC2)cc1	12385110	GTTRUHLJEHMXKG-HNAYVOBHSA-N	300.446	3.590	0	50	DHAA	
CCSC1=C(C#N)[C@H](Cc2ccccc2)C2=C(CCCC2=O)N1	13282030	DHTJNQZEEHJARL-AWEZNQCLSA-N	324.449	3.944	0	50	DHAA	
CCc1ccc(O[C@H](C)C(=O)Nc2cc(C(C)(C)C)on2)cc1	13327919	ZXXZJOQTCKVUTP-GFCCVEGCSA-N	316.401	3.941	0	50	DHAA	
COc1ccccc1-c1cc(C(N)=O)c2cc(Cl)ccc2n1	17032569	HCZAZRQBUHNWCE-UHFFFAOYSA-N	312.756	3.663	0	50	DHAA	
Cc1ccc(-c2nc(CN(C)[C@H](C)c3ccncn3)c(C)o2)o1	56696654	OGQBXJBCVQMYPY-GFCCVEGCSA-N	312.373	3.534	0	50	DHAA	
Cc1cc(-c2cc(NCCN(C)C)nc3[nH]ccc23)nc(C)c1C	72166434	BRYBBJKVWCHNJK-UHFFFAOYSA-N	323.444	3.524	0	50	DHAA	
CC[C@H]1COCCN1C(=O)c1ccc(-c2cccc(F)c2)cc1	77487248	WBIUBJZVAHZRDN-SFHVURJKSA-N	313.372	3.744	0	50	DHAA	
O=C(N1CCC[C@@H]1c1ccccn1)C1(c2ccc(F)cc2)CC1	91547993	CZZVBEOJPBVQMN-QGZVFWFLSA-N	310.372	3.616	0	50	DHAA	
COCc1cccc(C(=O)N2CCC[C@H]2c2ccccc2C)n1	97334292	GYXWZRSHZKUDPN-SFHVURJKSA-N	310.397	3.514	0	50	DHAA	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1cccc(Cl)c1Cl	100537971	WDEUJPRLZBNNNW-RJVLYZLMSA-N	310.180	3.529	0	50	DHAA	
CN(C(=O)[C@H](N)c1ccccc1)[C@H]1CCC[C@@H]1Cc1ccccc1	170070854	FEELPSFIJDRPPC-HSALFYBXSA-N	322.452	3.556	0	50	DHAA	
COC[C@@H](NC(=O)c1ccc(C2CCC2)cc1)c1ccc(C)o1	188694452	BXSADDPUUNWFQL-QGZVFWFLSA-N	313.397	3.973	0	50	DHAA	
c1cncc(COC2CCN(Cc3cccc4[nH]ccc34)CC2)c1	215980631	JVWHXXZFAUPILM-UHFFFAOYSA-N	321.424	3.744	0	50	DHAA	
Cc1cccc(-c2ccccc2C(=O)NC[C@@H]2CCCCCN2)c1	244633251	FZTNTFWENFLTJR-SFHVURJKSA-N	322.452	3.924	0	50	DHAA	
O=C(O)c1ccc(CN[C@@H]2CC[C@@H](Cc3ccccc3)C2)cc1	263392249	FPXVDRPGIWGDFG-PKOBYXMFSA-N	309.409	3.886	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCCC1)c1ccn(C(F)F)n1	299766464	DFTUBRAFOQXFOO-UHFFFAOYSA-N	319.355	3.520	0	50	DHAA	
CCCc1nnc(NC[C@@H]2CCN(c3ccc(F)cc3)C2)s1	301672892	OZOVLFIKZVIKFA-LBPRGKRZSA-N	320.437	3.568	0	50	DHAA	
Cc1cc(C)n([C@@H](C)c2nc(-c3ccc(F)c(C)c3)no2)n1	332102248	GXJMTAWOQMUASK-LBPRGKRZSA-N	300.337	3.607	0	50	DHAA	
COCC1(c2noc(CN(C)c3ccccc3)n2)CCCCC1	685697897	NOPSUPWYAWAFFU-UHFFFAOYSA-N	315.417	3.554	0	50	DHAA	
COC/C=C/c1nc(C2(c3ccccc3F)CCCC2)no1	867004913	XCRVWAOSFRVKAP-RMKNXTFCSA-N	302.349	3.728	0	50	DHAA	
Cc1cc2nc(O)[nH]c2c(NC(=O)c2cccc3cc[nH]c23)c1C	952975067	PYOZMDOSSPBKNK-UHFFFAOYSA-N	320.352	3.619	0	50	DHAA	
CC1(C)[C@@H](C(=O)Oc2cccc(C=O)c2)[C@@H]1C=C(Cl)Cl	1772717737	IKAIFUXROOOGBZ-WCQYABFASA-N	313.180	3.996	0	50	DHAA	
O=C(Nc1nnc(C2CCC2)s1)[C@@H]1C[C@H]1c1ccccc1F	2325782103	YUOJZKXBKHRYNY-NWDGAFQWSA-N	317.389	3.687	0	50	DHAA	
Cc1[nH]nc2ncc(CN[C@@H](C)c3ccc4ccn(C)c4c3)cc12	2325788607	RKHJSUBKNPULGG-LBPRGKRZSA-N	319.412	3.609	0	50	DHAA	
CC1(C)CCC[C@@H]([C@](C)(O)CNCc2ccc3n[nH]cc3c2)C1	2325839260	NKTVRJWPAQHVNM-VQIMIIECSA-N	315.461	3.620	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)C3CC(n4cccn4)C3)[C@@H]1C2	2325865405	BBOACMHBDUWQIL-XGHPGWEVSA-N	314.429	3.760	0	50	DHAA	
COc1cc(C(=O)Nc2ccccc2Cl)cc(OC)c1OC	42704	XXKFIILUUJFHPS-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	biogenic,in-vitro
CCOC(=O)c1cnc2ccccc2c1Nc1ccc(O)cc1	145494	PJJDNJMRVAROBJ-UHFFFAOYSA-N	308.337	3.861	0	50	DHAA	
C[C@@H]1CCCN(CCCOc2ccccc2Br)C1	2825305	MSTANEPWKCZWDO-CYBMUJFWSA-N	312.251	3.950	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)N1[C@H](C)CCC[C@H]1C	4100185	DYFDBVXADFWANG-ZIAGYGMSSA-N	312.413	3.552	0	50	DHAA	
COc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1OC	4520783	MUGATQOZXXPLBU-DHZHZOJOSA-N	308.337	3.924	0	50	DHAA	
COc1cccc(OCC(=O)Nc2cccc(Cl)c2C)c1	4542207	MZDSOYKHUXGCLD-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
Cc1cc(C)n(-c2c(C)c(C)nc3c(-c4ccccc4)cnn23)n1	5246224	QPVPERYHNHUJMG-UHFFFAOYSA-N	317.396	3.816	0	50	DHAA	
COc1ccccc1OCc1nc(-c2ccccc2Cl)no1	8006282	BAXUWDSMUWTLCO-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
O=C(Nc1cccc(OC[C@H]2CCCO2)c1)c1cccs1	10296645	ZKFYFPRUTAVHQU-CQSZACIVSA-N	303.383	3.558	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)CSc2ccccc2)c1	12383772	KOXXNTLPTAFOFC-CYBMUJFWSA-N	301.411	3.665	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)cc1	12711435	KPTPADPADUNTIE-SFHVURJKSA-N	312.388	3.851	0	50	DHAA	
O=C(O)c1cc(-c2cccs2)nc2c(-c3ccccc3)cnn12	13645471	UZCRVGQPEADZNH-UHFFFAOYSA-N	321.361	3.823	0	50	DHAA	
COc1c(Br)cc(Cl)cc1Br	19432874	WHRDPXDGAMJNGH-UHFFFAOYSA-N	300.377	3.874	0	50	DHAA	
CN(C)CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	20018569	KXPUBGLGWRCVAE-UHFFFAOYSA-N	313.228	3.905	0	50	DHAA	
CCNCCOc1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1	23231273	DWJDKTZIIRNSPV-UHFFFAOYSA-N	307.397	3.732	0	50	DHAA	
CCc1ncc(C(=O)N(Cc2ccccc2Cl)C(C)C)cn1	55244300	UODATEZQDKBVKA-UHFFFAOYSA-N	317.820	3.743	0	50	DHAA	
C[C@H](Nc1nc(C2CCCC2)nc2c1cnn2C)c1ccco1	72169265	NRCMRXGSJONBEU-NSHDSACASA-N	311.389	3.787	0	50	DHAA	
Cc1cc(C(F)(F)F)cc(=O)n1Cc1cc(F)c(F)c(F)c1	95388658	ABJOTYSPPIBIBU-UHFFFAOYSA-N	321.220	3.641	0	50	DHAA	
COc1cccc(-c2noc(C[C@@H]3OCCc4ccccc43)n2)c1	174863873	IEDUOYKIIYCKCW-KRWDZBQOSA-N	322.364	3.602	0	50	DHAA	
Cc1nc(CC2CC2)sc1C(=O)N1c2ccccc2C[C@@H]1C	189940886	WMBNTHQNDXKNSQ-NSHDSACASA-N	312.438	3.995	0	50	DHAA	
COC(C)(C)c1nc(-c2ccc(N3CCCCC3)cc2)no1	191590196	UKYPBFWWLLCJFJ-UHFFFAOYSA-N	301.390	3.608	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2cccn2C(C)C)no1	244893039	YUDYUUOQNQLEQZ-HNNXBMFYSA-N	301.390	3.733	0	50	DHAA	
Cn1c(C(=O)N2CC=C(c3ccccc3)C2)cc(Cl)c1Cl	374858086	PXGPYMIAJHQUFF-UHFFFAOYSA-N	321.207	3.871	0	50	DHAA	
CCO[C@H]1CCN(C(=O)c2csc3ccccc23)C[C@H]1C	408519870	JQSKMSYPMWPJIS-DOMZBBRYSA-N	303.427	3.788	0	50	DHAA	
Cc1ccsc1CNC(=O)N1CCCC[C@H]1c1cccnc1	426674013	ILCMTXVWOCNKLN-HNNXBMFYSA-N	315.442	3.888	0	50	DHAA	
Fc1cccc(F)c1CC1CCN(Cc2ccccn2)CC1	449723501	FSKQKCGRURUMFO-UHFFFAOYSA-N	302.368	3.815	0	50	DHAA	
C[C@@H](c1cccc(-c2nc(C(=O)O)cs2)c1)N1CCCC1	534649251	DNFOSDQXGNCIMO-NSHDSACASA-N	302.399	3.665	0	50	DHAA	
CC1(C)CCc2ccccc2[C@@H](NC(=O)CCc2ncccn2)C1	643243135	LWMTVXPDVJWXKW-KRWDZBQOSA-N	323.440	3.629	0	50	DHAA	
CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)cn2)cc1C	682769460	JSBOKYVURBNDOM-UHFFFAOYSA-N	314.433	3.528	0	50	DHAA	
CC(C)(O)Cn1nc(Cc2cccs2)nc1[C@H]1CC=CCC1	821508314	CDMKERJYOFNFAR-ZDUSSCGKSA-N	317.458	3.525	0	50	DHAA	
C[C@H]1CN(C(=O)C2(C(F)F)CC2)CCc2ccc(Cl)cc21	844845326	QVUBXKKMJITDNF-JTQLQIEISA-N	313.775	3.874	0	50	DHAA	
CC1(C)C[C@@H](c2ccccc2)CN1C(=O)NCc1cccnc1	913835756	VKTGQBKZHURDOW-QGZVFWFLSA-N	309.413	3.559	0	50	DHAA	
COc1cc(C)ccc1CN1CCC[C@]2(CCC[C@H]2OC)C1	1704325919	OEUMYKWQAYZBTE-RTBURBONSA-N	303.446	3.785	0	50	DHAA	
CN(CCn1cnc2ccccc21)CC1CCC(F)(F)CC1	1857691236	BKVALBIJXJLGHK-UHFFFAOYSA-N	307.388	3.794	0	50	DHAA	
Cc1ccc(-c2nccn2CCCn2cccn2)c2cccnc12	1857707270	LGMQPPDXNCZVPB-UHFFFAOYSA-N	317.396	3.694	0	50	DHAA	
COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(C)=O	182765	GKDXKBOGROXYJA-HXUWFJFHSA-N	320.392	3.671	0	50	DHAA	
CCc1nn(-c2ccccc2)c(N)c1-c1ccc(OC)c(OC)c1	182841	KSCFSLBDPHWYNF-UHFFFAOYSA-N	323.396	3.701	0	50	DHAA	aggregator
Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(C(C)C)cc1	242917	JVURBSSYSNSYBF-QGZVFWFLSA-N	324.424	3.908	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2OCCc3ccccc32)cc1Cl	528538	ZCMITQBQFYJVRF-MRXNPFEDSA-N	301.773	3.901	0	50	DHAA	
CCCc1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)cc1	568119	BHCBMINIBNBATN-LPHOPBHVSA-N	313.441	3.730	0	50	DHAA	
O=C(Nc1cc(F)cc(F)c1)c1ccc(Br)cc1	4814473	KWOOSZYVFWFZHF-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccccc1OC[C@H]1CCCO1	10155807	CJYRJLIDYSZFNV-OAHLLOKOSA-N	312.369	3.888	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C[C@@H](O)COC12CC3CC(CC(C3)C1)C2	12414178	JKXCTIFAGZFWSE-HYCCEDHASA-N	321.505	3.596	0	50	DHAA	
CCCn1ncc(C)c1NC[C@@]1(c2cccc(F)c2)CCOC1	19217831	TZUFHPXWRKFCQD-SFHVURJKSA-N	317.408	3.511	0	50	DHAA	
CCN1CCN(CCOc2ccc(C(C)(C)C)cc2Cl)CC1	20406288	INOBIISVPXFGNC-UHFFFAOYSA-N	324.896	3.654	0	50	DHAA	
Nc1nc2c(s1)[C@@H](c1c(Cl)cccc1Cl)CC(=O)N2	32092990	LSKMROFRPHRCMJ-RXMQYKEDSA-N	314.197	3.506	0	50	DHAA	
CCOc1ccccc1N1CCN(Cc2ccccc2F)CC1	55543568	WROSLCGNEIEMCT-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
CC(C)C[C@@H](C(N)=O)n1ccnc1-c1cccc2ccccc12	71479571	MKJNHDPGKOVFAX-KRWDZBQOSA-N	307.397	3.776	0	50	DHAA	
CCc1ccccc1[C@@H]1c2nc[nH]c2CCN1Cc1ccco1	72146981	IAZCYJCVXANKSM-LJQANCHMSA-N	307.397	3.713	0	50	DHAA	
O=C(c1cccc2ccnn12)N1CCC[C@H]1CCc1ccccc1	72165796	KUGYQAUXUZJQTI-KRWDZBQOSA-N	319.408	3.572	0	50	DHAA	
O=C(CCC(F)(F)F)Nc1ccccc1CN1CCCC1	79542578	GLJCBFJKHNZSFL-UHFFFAOYSA-N	300.324	3.563	0	50	DHAA	
CCn1cnnc1-c1ccc(C(=O)Nc2ccccc2C)cc1	136247330	SANKNMSCKAPGDF-UHFFFAOYSA-N	306.369	3.526	0	50	DHAA	
C[C@@H](NCc1ccccc1CN1CCCC1=O)C1CCCCC1	177208287	PLOYMELJMNBMQO-MRXNPFEDSA-N	314.473	3.867	0	50	DHAA	
CC(=O)c1cc(CN2CCC[C@H](c3ccccc3C)C2)n(C)c1	216382970	RWKYFESFBMWHJP-KRWDZBQOSA-N	310.441	3.916	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)c1ccnn1CC(F)F	252511103	ZTXPRFLSTZSEJB-ZDUSSCGKSA-N	313.392	3.579	0	50	DHAA	
CN(Cc1nc(Cl)ccc1Cl)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	252511214	FAXDSRUDOPEUIA-CUOATXAZSA-N	315.244	3.634	0	50	DHAA	
Cc1c(C)c(C)c(NC(=O)[C@@H](N)Cc2ccccc2)c(C)c1C	252571784	YNPZLWGTAJCPTQ-SFHVURJKSA-N	310.441	3.737	0	50	DHAA	
Cc1nc(CN(CC(=O)O)C(C)C)oc1-c1ccc(Cl)cc1	263570670	ILJARNBMZRQSAQ-UHFFFAOYSA-N	322.792	3.598	0	50	DHAA	
FC(F)Oc1ccc(Br)c(OC(F)(F)F)c1	263623678	JQNMAQCIFOLVSP-UHFFFAOYSA-N	307.012	3.949	0	50	DHAA	
CCCC[C@@H](NS(=O)(=O)c1cc(C)cs1)c1cccnc1	670457168	QOEYJKWHIAZPMA-CQSZACIVSA-N	324.471	3.661	0	50	DHAA	
O=C(NCc1ccc(Oc2ccccc2)nc1)[C@@H]1CC12CCC2	675319381	AROAEDQBCNMFDP-INIZCTEOSA-N	308.381	3.680	0	50	DHAA	
CN(Cc1ccc(C(F)(F)F)cc1)C1CSCCSC1	1506406576	FSYMYQUFPAOZOO-UHFFFAOYSA-N	321.433	3.986	0	50	DHAA	
CN(C(=O)CCn1ccc2cccnc21)c1cccc2cc[nH]c12	1875319358	YZXJMERMWXEDSD-UHFFFAOYSA-N	318.380	3.571	0	50	DHAA	
CCc1nc(NC(=O)[C@@H]2CCN2C(C)(C)C)sc1C(C)(C)C	1875357512	JWXZPUBYIYTHOQ-LBPRGKRZSA-N	323.506	3.814	0	50	DHAA	
CCc1nccn1CCCNc1nsc2nc(C)cc(C)c12	2100477280	ZMYINMASGXIJPU-UHFFFAOYSA-N	315.446	3.569	0	50	DHAA	
Fc1cc(COc2cccc(-n3nccn3)c2)c2ncccc2c1	2325824135	QKERJXSVLOGLOM-UHFFFAOYSA-N	320.327	3.534	0	50	DHAA	
Cc1cc(SCC(=O)NCc2ccco2)nc2ccccc12	210989	LSIDNIYIYXTKLR-UHFFFAOYSA-N	312.394	3.545	0	50	DHAA	
CSc1ccc(CN2CCC(N3CCCCC3)CC2)cc1	214810	SOKGLRMXBPSWDE-UHFFFAOYSA-N	304.503	3.859	0	50	DHAA	
COc1ccccc1CC(=O)Nc1ccccc1Br	456664	GLOVFOBCQORQLA-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	
CCOc1ccc(N2C(=O)C[C@@H](Cc3ccc(C)cc3)C2=O)cc1	1204759	HTKBRZIHLSEISK-MRXNPFEDSA-N	323.392	3.516	0	50	DHAA	
O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21	4713544	HVIAEALBBMNFIW-UHFFFAOYSA-N	310.349	3.683	0	50	DHAA	
Cc1cccc(N2CCN([C@H]3CCc4ccccc4C3)CC2)c1C	4981319	NVJASHAARYNZFK-NRFANRHFSA-N	320.480	3.983	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Nc2ccc(F)cc2F)c1	6699998	FIACFTDVHOVICL-UHFFFAOYSA-N	305.284	3.567	0	50	DHAA	
CCCCc1nnc(NC(=O)Nc2ccccc2OC)s1	6783348	BQPBHHXTRQUQHW-UHFFFAOYSA-N	306.391	3.533	0	50	DHAA	
C[C@H](Oc1ccccc1Cl)C(=O)N[C@@H](C)c1ccccc1	12383835	QMWJTCQILMFCCB-STQMWFEESA-N	303.789	3.985	0	50	DHAA	
CC(C)(NC(=O)Cc1ccc(Cl)cc1)[C@@H](O)c1ccccc1	39248435	HPRCFCOUBRZYKI-KRWDZBQOSA-N	317.816	3.511	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccccc1	44935471	AKADPJAEOQUJID-IBGZPJMESA-N	319.408	3.813	0	50	DHAA	
O=C(Nc1ccc(SC(F)(F)F)cc1)N1CCSCC1	48488724	OWWWWWHOTBTHPB-UHFFFAOYSA-N	322.377	3.879	0	50	DHAA	
CCc1cc([C@H](C)NCc2c[nH]nc2-c2ccc(F)cc2)on1	55132115	CXESLAPFLBBJSR-NSHDSACASA-N	314.364	3.617	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)NCCCc3ccco3)cc2c1	55199012	GBBMVJAKQWGNLP-UHFFFAOYSA-N	308.381	3.807	0	50	DHAA	
Fc1ccc(CN2CCN(c3ccccc3Cl)CC2)c(F)c1	55542944	XWGHPGYPMPWFBK-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
COc1cc2nc(-c3ccc(CN)cc3)cc(C)c2cc1OC	67740922	JBVQFZLCQFZOES-UHFFFAOYSA-N	308.381	3.686	0	50	DHAA	
CC(C)OC(=O)N1CCCC[C@H]1c1ccc(CN(C)C)cc1	72170171	OWKUROPCQFPWDP-KRWDZBQOSA-N	304.434	3.820	0	50	DHAA	
CCn1ccnc1CN(C)CC1(N2CCCCC2)CCCCC1	72410943	QXVCALOTJDNDFN-UHFFFAOYSA-N	318.509	3.524	0	50	DHAA	
OC[C@@H]1CCCCC[C@@H]1NCc1ccn(Cc2ccccc2)c1	126638373	KZPDRXAOTNZSII-PMACEKPBSA-N	312.457	3.567	0	50	DHAA	
Cc1[nH]ccc1C(=O)N(CCc1ccccc1)Cc1cccnc1	176067294	RDIJBRSNTCVXFS-UHFFFAOYSA-N	319.408	3.603	0	50	DHAA	
O=C([C@H]1CC=CCC1)N1CCC(Oc2ccc(F)cc2F)CC1	193499044	RQGZDOUORSGCFS-ZDUSSCGKSA-N	321.367	3.691	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)c1cc2sccc2[nH]1	222905388	NPXZDOSMCVHKKF-CYBMUJFWSA-N	315.398	3.812	0	50	DHAA	
Cc1ccc2nc3c(c(C(=O)N(C)CC(F)F)c2c1)CCCC3	225541817	WSGUOFVKGQPLHW-UHFFFAOYSA-N	318.367	3.759	0	50	DHAA	
Cc1ccc(CCCC(=O)N2CCCC[C@H]2CCC(=O)O)s1	237691390	MTQWJEFXOSHDAH-AWEZNQCLSA-N	323.458	3.625	0	50	DHAA	
C[C@@H](NC(=O)CN1CCCC[C@H]1C)c1cccc2ccccc12	241135429	JPHNFGDUMGHUFQ-HZPDHXFCSA-N	310.441	3.891	0	50	DHAA	
COc1ccccc1[C@@H]1CC(c2ccccc2C)=NN1C(C)=O	253428000	OOHJLDZNQNXASL-SFHVURJKSA-N	308.381	3.701	0	50	DHAA	
Cc1coc(C)c1C(=O)N1CCC[C@H]1c1nc2ccccc2n1C	283885676	JSJYAMHZKWFPGX-INIZCTEOSA-N	323.396	3.760	0	50	DHAA	
CCCC[C@H](CC)CN1CC[C@H](c2ncc(C(=O)O)s2)C1	903927840	NFNACYNSNYXZSH-STQMWFEESA-N	310.463	3.847	0	50	DHAA	
CN(Cc1ccn(C)n1)Cc1c[nH]c2cc(C(F)(F)F)ccc12	2325801439	INBPKKYGBPKTFB-UHFFFAOYSA-N	322.334	3.552	0	50	DHAA	
C[C@@H](NCc1c[nH]nc1-c1ccccc1)c1cccc2c1OCO2	2325856949	JRCSNFBVTVWJFT-CYBMUJFWSA-N	321.380	3.656	0	50	DHAA	
COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1C	292045	QWOKAIANTNHDJO-UHFFFAOYSA-N	324.468	3.943	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2ccccc2)c1C(=O)OC	433741	DFJCIWVIVSIGPJ-UHFFFAOYSA-N	303.383	3.658	0	50	DHAA	
CCc1c(C)c2ccc(OC(=O)c3ccccc3)cc2oc1=O	449406	IEIFIGIRZHNPGZ-UHFFFAOYSA-N	308.333	3.883	0	50	DHAA	
COC(=O)c1ccc(COc2ccc3ccccc3c2C=O)o1	2505973	GFDYAVWTSYEKEB-UHFFFAOYSA-N	310.305	3.611	0	50	DHAA	
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1	3147974	IGVXKUWYDJLMSV-UHFFFAOYSA-N	308.381	3.565	0	50	DHAA	
COc1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1Cl	4865202	MURVWHLIEZEBRD-UHFFFAOYSA-N	318.785	3.710	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)cc1F	13320315	ADCYFAUASDLIED-UHFFFAOYSA-N	319.424	3.616	0	50	DHAA	
c1cc(-c2cc(N3CCCCC3)ncn2)cc(-c2cc[nH]n2)c1	20208152	MQUSNRHTZHFESS-UHFFFAOYSA-N	305.385	3.524	0	50	DHAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)Cc1nc(C)sc1C	55368786	SPXVBUATXNHAEQ-GFCCVEGCSA-N	317.458	3.525	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN3C(=O)NC3CCCC3)[nH]c2c1	57979386	RDWKSHCJLHZQLI-MRXNPFEDSA-N	312.417	3.660	0	50	DHAA	
Cc1ccc(-c2nccn2[C@@H](C)c2ccncn2)c2cccnc12	72148802	INDJXDYHQYHZGT-AWEZNQCLSA-N	315.380	3.806	0	50	DHAA	
CC(C)n1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1	77354647	YVBKRIAOKYTQLP-QGZVFWFLSA-N	311.429	3.874	0	50	DHAA	
c1ccc(-c2ccc(-c3noc(CC4OCCCO4)n3)cc2)cc1	193192915	XNQIVCCHPQNMCT-UHFFFAOYSA-N	322.364	3.709	0	50	DHAA	
Cc1noc(C)c1[C@H](C)CNC(=O)N(CC1CCC1)C(C)C	194117370	CCXDFTOEAOJOAC-GFCCVEGCSA-N	307.438	3.615	0	50	DHAA	
O=C(c1c[nH]c(=O)c2ccccc12)N1CCC[C@@H]1c1ccsc1	225534558	KYOMSGJFNOBKDV-MRXNPFEDSA-N	324.405	3.567	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)c1ccc(N[C@H]2CCSC2)cc1	225635711	KSPXXCGCTSRLFY-CJNGLKHVSA-N	304.459	3.619	0	50	DHAA	
Cc1ccc(CC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cn1	299092187	XYWLUWWBYREVEK-UHFFFAOYSA-N	323.223	3.898	0	50	DHAA	
CN(C)CCCN(C)C(=O)Nc1cccc(-c2ccccc2)c1	299762998	FQONYVZMQVKECN-UHFFFAOYSA-N	311.429	3.769	0	50	DHAA	
Cc1cncc([C@H](C)N[C@@H](C)CCCNC(=O)OC(C)(C)C)c1	495880795	ZSWJYJXLSVADFH-GJZGRUSLSA-N	321.465	3.734	0	50	DHAA	
COc1ncc(CN2CCCCC[C@H]2c2cccc(F)c2)cn1	824851804	IOUIYKWPSCIKDQ-KRWDZBQOSA-N	315.392	3.742	0	50	DHAA	
CCN(C(=O)c1oc(C2CC2)nc1C(F)F)c1cccnc1	1120983170	MCBFMFWOVHLWGB-UHFFFAOYSA-N	307.300	3.551	0	50	DHAA	
COC12CCC(C(=O)N3CCC4(CCCC4)CC3)(CC1)CC2	1875271604	NUEVMCFGAQAWHL-UHFFFAOYSA-N	305.462	3.909	0	50	DHAA	
C(=C/c1ccc(OC[C@@H]2C[N@@]2C2CCC2)cc1)\c1ccncc1	1875381809	IJCWXIPKMFUKSR-ZTYAPCPVSA-N	306.409	3.868	0	50	DHAA	
O=c1n(Cc2ccc(C3CCC3)cc2)ccn1-c1ccccc1	2325864521	RATFIIBOOKQJFQ-UHFFFAOYSA-N	304.393	3.955	0	50	DHAA	
CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@@H]1c1ccccc1F	91903	NHDZMXWTCNFYCM-CQSZACIVSA-N	304.361	3.969	0	50	DHAA	
CC(C)Cc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1	270132	XIKJCCIJQJFVTQ-UHFFFAOYSA-N	317.454	3.706	0	50	DHAA	
O=C(NCc1cccs1)c1cc(-c2ccccc2Cl)on1	815169	UYEGKXOLBILBNI-UHFFFAOYSA-N	318.785	3.987	0	50	DHAA	
CSc1ncc(Cl)c(C(=O)Nc2ccccc2Cl)n1	1070539	VCIQGLKXHHUOOL-UHFFFAOYSA-N	314.197	3.758	0	50	DHAA	aggregator
Cc1ccccc1N[C@@H]1SC(=O)N(Cc2ccccc2)C1=O	1171742	KGJHOJLLDIWOFX-OAHLLOKOSA-N	312.394	3.629	0	50	DHAA	
COC(=O)CSc1nccc(-c2ccc3ccccc3c2)n1	2526628	PTDBLAUFLJTHJF-UHFFFAOYSA-N	310.378	3.562	0	50	DHAA	
CCOC(=O)C[C@H](N)c1ccc(F)c(Oc2ccccc2)c1	2553902	BLSWWBILEDTHPM-HNNXBMFYSA-N	303.333	3.571	0	50	DHAA	
O=C(Nc1nnc(C2CC2)s1)NC12CC3CC(CC(C3)C1)C2	5612791	WFFOUUCEVTVGSW-UHFFFAOYSA-N	318.446	3.506	0	50	DHAA	
Sc1nnc(Cc2cccs2)n1-c1ccccc1Cl	5804502	CQAVBDRHVSQEJF-UHFFFAOYSA-N	307.831	3.862	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1cccc(Br)c1	7914278	ROBAZSSHCMAVIY-UHFFFAOYSA-N	309.163	3.560	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@@H]1CCCN(Cc2ccncc2)C1	11665202	NJNNFUOOIKBBAI-MRXNPFEDSA-N	314.816	3.830	0	50	DHAA	
Cc1oc(-c2ccc(F)cc2)cc1C(=O)NCc1ccccn1	11692916	GBGXUKDKDUFMHZ-UHFFFAOYSA-N	310.328	3.719	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)CCc2ccccc2)c1	12138296	GFIZDMQKDWYUHP-HNNXBMFYSA-N	324.424	3.786	0	50	DHAA	
COc1ccc(OC)c([C@H](C)NC(=O)c2csc(C)c2)c1	13328844	IVTXPXFXDLUJPC-NSHDSACASA-N	305.399	3.565	0	50	DHAA	
C[C@H]1CCCN(Cc2ccc(C(=O)N3CCCCCC3)cc2)C1	20456733	IVXPWXABFYTTKK-KRWDZBQOSA-N	314.473	3.935	0	50	DHAA	
CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccsc2)C1	23375186	XQMYUCZGLJJCAJ-LJQANCHMSA-N	314.498	3.887	0	50	DHAA	
Cc1ccc(Nc2ccc(NC(=O)c3cccs3)cc2)nn1	35597945	DLOZGLMJYFSABP-UHFFFAOYSA-N	310.382	3.842	0	50	DHAA	
CCCN(Cc1cccnc1)Cc1cccn1-c1nccs1	55165816	LPJQDTFAOMYYQO-UHFFFAOYSA-N	312.442	3.741	0	50	DHAA	
CC(=O)c1cc(CN(Cc2ccccc2)C[C@H](C)CO)cs1	55392807	WABAFXUBOSTCRM-AWEZNQCLSA-N	317.454	3.581	0	50	DHAA	
O=C(CCNCc1ccc(Cl)cc1)Nc1cccc(F)c1	65423641	PDMWSZLCHCIRTG-UHFFFAOYSA-N	306.768	3.598	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3cc(OC)ccc3O)n2)cc1	65467954	JSEQFQGOXYYQEI-UHFFFAOYSA-N	310.353	3.857	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(N[C@H](C)c3c(C)n[nH]c3C)n2n1	72479025	GVSAIYCBCCCQJZ-LLVKDONJSA-N	312.421	3.674	0	50	DHAA	
C[C@@H](CCC1CCCCC1)OC(=O)c1ccc2nncn2c1	170626571	KUWSKMOBNYPXQA-ZDUSSCGKSA-N	301.390	3.635	0	50	DHAA	
C[C@@H]1CCC[C@@H](OCc2cccc(NC(=O)CCC(=O)O)c2)C1	179077521	LJJRRXQNTKJCRL-CZUORRHYSA-N	319.401	3.585	0	50	DHAA	
Cc1ccc(CN(C)Cc2cc(CN3CCCC3)cs2)o1	216435847	KYLXXPSGJZEXMA-UHFFFAOYSA-N	304.459	3.877	0	50	DHAA	
C[C@H]1CCN(Cc2cnc3cnccn23)c2ccccc2S1	225416246	WOMVKGNUCAJGAY-ZDUSSCGKSA-N	310.426	3.620	0	50	DHAA	
C[C@H]1C(=O)N(c2cccc(Cl)c2Cl)C(=O)N1C1CCC1	225560023	FHLPINQICVFJKG-QMMMGPOBSA-N	313.184	3.703	0	50	DHAA	
NCCCCCCC(=O)Nc1scnc1-c1ccccc1	238003701	QFJWTNSFMPQUMH-UHFFFAOYSA-N	303.431	3.658	0	50	DHAA	
Cc1nc(CN(C)Cc2cncn2C2CCCCC2)cs1	244678843	ILEMIFSTNAYUNY-UHFFFAOYSA-N	304.463	3.785	0	50	DHAA	
C[C@]1(C(=O)O)CCN(c2ccnc3cc(C(F)(F)F)ccc23)C1	263431904	TXNLMKVEKXWGKF-HNNXBMFYSA-N	324.302	3.555	0	50	DHAA	
Cn1cc(C(=O)Nc2ccccc2Cl)c(C(F)(F)F)c1	263639789	ISTPMHPSZJUTSK-UHFFFAOYSA-N	302.683	3.950	0	50	DHAA	
O=C(N[C@@H]1CCc2cc(Cl)ccc21)c1ncoc1C1CC1	294502839	IJLQRGIWDUNOCD-CYBMUJFWSA-N	302.761	3.623	0	50	DHAA	
COC(C)(C)CCNC(=O)N(Cc1ccccc1Cl)C1CC1	670449742	XEXNXFUAYNMAOY-UHFFFAOYSA-N	324.852	3.829	0	50	DHAA	
O=C(Nc1ccc2scnc2c1)N1CC[C@H](c2ccccn2)C1	799211584	BPLZDSMCCHVSEO-LBPRGKRZSA-N	324.409	3.713	0	50	DHAA	
CN(CCCOc1ccccc1Cl)Cc1nnc(C2CC2)o1	1529152215	QFBJWMBKTWXNPG-UHFFFAOYSA-N	321.808	3.501	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2ccc(C)cc2F)C[C@@H](C2CC2)O1	1615736619	JKVGIKQFLFSNPJ-YJBOKZPZSA-N	319.420	3.944	0	50	DHAA	
CSCc1nnc2sc(-c3ccc(C(C)C)cc3)nn12	1772491363	FQIABBVFDAYRQR-UHFFFAOYSA-N	304.444	3.839	0	50	DHAA	
CCCN1C[C@H](n2ccnc2-c2ccc(F)cc2Cl)CC1=O	1857728788	DFXGNBLJUAXSBL-GFCCVEGCSA-N	321.783	3.526	0	50	DHAA	
C[C@@H]1CC2(CCCC2)CN1C(=O)c1cc(-c2cccnc2)no1	1875297117	CPTPIJBHIKRDFK-CYBMUJFWSA-N	311.385	3.531	0	50	DHAA	
O=C(N[C@@H]1CCCC2(CCCC2)C1)c1cc(-c2ccco2)[nH]n1	2325870406	WJYWQHLWSSSNGB-CYBMUJFWSA-N	313.401	3.903	0	50	DHAA	
c1ccc(Cc2ncoc2-c2ccc(N3CCOCC3)cc2)cc1	2356136233	LTVRVNYMSSZFQW-UHFFFAOYSA-N	320.392	3.769	0	50	DHAA	
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1	42196	HOYDAZIIVADRGL-KRXBUXKQSA-N	301.729	3.721	0	50	DHAA	
C[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1	87299	ZMAOISIVSYRNLT-QMMMGPOBSA-N	321.423	3.885	0	50	DHAA	
CCOC(=O)c1cnc2ccc(C)cc2c1NCc1ccco1	141437	YYYROFLNVOLXSE-UHFFFAOYSA-N	310.353	3.925	0	50	DHAA	
Cn1nc(CSc2ccc(Cl)cc2)c(C=O)c1Cl	168685	ZHDVNQUXXBDRBD-UHFFFAOYSA-N	301.198	3.832	0	50	DHAA	
COc1ccccc1/C=C1\N=C(c2ccccc2Cl)OC1=O	275655	DHGBPNKBSNVYHU-UVTDQMKNSA-N	313.740	3.693	0	50	DHAA	
O=C1O/C(=C(\c2ccc(Cl)cc2)[N+](=O)[O-])c2ccccc21	295410	VWMJCWAZDPDLFF-BUHFOSPRSA-N	301.685	3.613	0	50	DHAA	
Cc1ccc(SCC(=O)NCCc2ccc(F)cc2)cc1	619917	NCPHHTOURVXXOK-UHFFFAOYSA-N	303.402	3.585	0	50	DHAA	
CCOc1ccc(-c2nc(Cc3ccccc3OC)no2)cc1	1213301	DMVWSWJQGQBBGU-UHFFFAOYSA-N	310.353	3.735	0	50	DHAA	
c1ccc2cc(CNCCc3ccc4c(c3)OCO4)ccc2c1	2734987	YNTZWNQSDCOJAX-UHFFFAOYSA-N	305.377	3.901	0	50	DHAA	
CCCCC(=O)Nc1ccc(I)cc1C	2969053	GYYZJIRHWRDMRO-UHFFFAOYSA-N	317.170	3.728	0	50	DHAA	
CCCCOc1ccccc1NC(=O)OC[C@@H]1CCCCN1C	3130187	JHFFPLHBCMXGSF-HNNXBMFYSA-N	320.433	3.898	0	50	DHAA	
O=C1CCCc2nc3c(cc21)[C@@H](O)Oc1c-3ccc2ccccc12	6476671	IZUYABJCNMAGBM-FQEVSTJZSA-N	317.344	3.804	0	50	DHAA	
CC(C)c1ccccc1NC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1	6743595	JCPJDKXGNZSPQW-CQSZACIVSA-N	314.429	3.540	0	50	DHAA	
CC(C)Cn1c(S)nnc1-c1cc(Br)cs1	6883848	XUCWRNMLQDUQPW-UHFFFAOYSA-N	318.265	3.714	0	50	DHAA	
Cc1ccc(COC[C@H](O)CN2C(C)(C)CCCC2(C)C)cc1	16578425	LHWVNJNWPAHPMY-GOSISDBHSA-N	319.489	3.916	0	50	DHAA	
O=C(NCCCN1CCCCCC1)Nc1ccc(Cl)cc1	24367637	ZZDZNOALTYUXLH-UHFFFAOYSA-N	309.841	3.728	0	50	DHAA	
Cc1ccsc1CN(C)C(=O)[C@H](C)n1cnc2ccccc21	42348577	AMLDLDGFNHNBBF-ZDUSSCGKSA-N	313.426	3.626	0	50	DHAA	
Cc1ccsc1C(=O)[C@@H]1CCCN(Cc2cccnc2)C1	55254461	VXKQQDKQKVJLPS-OAHLLOKOSA-N	300.427	3.546	0	50	DHAA	
Clc1cc(Br)cc(I)c1	59269066	RSGRRCWDCXLEHS-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
Oc1ccc(CC[C@@H]2CCCCN2Cc2cscn2)cc1	72165775	LGANXOALOGSDOG-INIZCTEOSA-N	302.443	3.836	0	50	DHAA	
COc1ccc(-c2ccc(-c3nccn3C[C@H]3CCOC3)o2)cc1	77565882	AEVXTRJZWFXLAJ-CQSZACIVSA-N	324.380	3.855	0	50	DHAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CCC[C@H]1c1ccccn1	91321225	PGHKAVXAEZBTRV-KRWDZBQOSA-N	324.428	3.830	0	50	DHAA	
COc1cccc([C@H]2CCN2C(=O)c2ccc3ncsc3c2)c1	97272561	BCKLAIFHKVQETI-MRXNPFEDSA-N	324.405	3.892	0	50	DHAA	
O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)c1ccsc1	169755471	QYUWTSRGCVYOAL-UHFFFAOYSA-N	324.409	3.595	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccc[nH]2)n[nH]1	169773394	JXDPYKJPELWFMH-UHFFFAOYSA-N	320.274	3.676	0	50	DHAA	
CC(C)n1ccc2ccc(C(=O)N[C@@H]3CCOC(C)(C)C3)cc21	170625026	NIVRWAIMYXEISI-MRXNPFEDSA-N	314.429	3.910	0	50	DHAA	
FC(F)(F)Oc1ccc2c(c1)[C@H](NCC1CCOCC1)CC2	178282748	AGRQCFWPXJSLNN-OAHLLOKOSA-N	315.335	3.589	0	50	DHAA	
CC1(C)CCC[C@H](C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1	179253280	MRICURPVGGERJV-AWEZNQCLSA-N	314.429	3.734	0	50	DHAA	
C[C@H](c1cccc(-c2cccc(C(=O)N(C)C)n2)c1)N1CCCC1	216047514	SBRYVVAZOFMDHN-OAHLLOKOSA-N	323.440	3.607	0	50	DHAA	
CCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@@H](C)c1cccc(O)c1	225385466	WCDASGWANSHGFG-HPZZRFSDSA-N	318.486	3.838	0	50	DHAA	
O=C(CC1C[C@@H]2CC[C@H](C1)N2)N1CC2(CCCC2)c2ccccc21	237875923	GVLIOSGZXUEQCO-ALOPSCKCSA-N	324.468	3.766	0	50	DHAA	
COC1CCC(NC(=O)c2csc(C3CCCCC3)n2)CC1	333998746	PUGUPQPVERTSHJ-UHFFFAOYSA-N	322.474	3.878	0	50	DHAA	
C[C@H](NC(=O)N1CCCC2(CCCCC2)CC1)c1cn[nH]c1	365056211	ZMQQGNLGMHKQOT-AWEZNQCLSA-N	304.438	3.617	0	50	DHAA	
CCCOc1ccc(NC(=O)C[C@H](C)n2cccn2)cc1Cl	424587610	AJAGKAZNFKHIQH-LBPRGKRZSA-N	321.808	3.915	0	50	DHAA	
CN(C)c1cc(F)cc(NC(=O)N2CCc3ccc(F)cc32)c1	1310966923	PZDMEAUWIGAFEL-UHFFFAOYSA-N	317.339	3.625	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@@H](C)Sc3nc[nH]n3)n2)cc1	1875260126	CNPZAMIPDRMZHZ-SNVBAGLBSA-N	315.402	3.831	0	50	DHAA	
O=C(O[C@@H]1COC[C@@H]1CC1CC1)c1cccc(-c2ccncc2)c1	1875339425	JESHJESKUCIZKX-RBUKOAKNSA-N	323.392	3.721	0	50	DHAA	
COc1ccc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)cc1	2325742192	DGFJZTJEPRTAHV-SJORKVTESA-N	313.441	3.505	0	50	DHAA	
CC[C@H]1Cc2c(cccc2-c2cnn(-c3ccccc3)c2)CN1	2325859369	XGKUIQAZYUNUIH-KRWDZBQOSA-N	303.409	3.964	0	50	DHAA	
O=S(=O)(c1ccccc1)c1ccc(N2CCCCC2)cc1	289820	NCBPNKAELJYAHJ-UHFFFAOYSA-N	301.411	3.510	0	50	DHAA	
Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)cc1	407835	WVLCOPWKNXKUDI-DLBZAZTESA-N	308.360	3.872	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)CSc1nnc(C)s1	2836709	ORMRAAJOYUVVIL-UHFFFAOYSA-N	321.471	3.702	0	50	DHAA	
C(=C/c1nc(N2CCOCC2)c2ccccc2n1)\c1ccccc1	4186853	UELZKZRKLDPFHR-ZHACJKMWSA-N	317.392	3.637	0	50	DHAA	
CC(C)(C)c1ccc(CSc2nc3c(c(=O)[nH]2)CCC3)cc1	4342338	IJLPBGMOAHRDBU-UHFFFAOYSA-N	314.454	3.848	0	50	DHAA	
C[C@@H](NC(=S)NC1CCCC1)C12CC3CC(CC(C3)C1)C2	4693934	FTMIQHWMUUCGTL-QLFDAEIZSA-N	306.519	3.998	0	50	DHAA	
Cc1ccccc1[C@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1	12561371	BSTABEQNBSGNAN-KXBFYZLASA-N	322.408	3.741	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N(C)[C@@H](C)c3ccncn3)oc2c1C	15065272	YKBPUIGZRBVMMT-AWEZNQCLSA-N	323.396	3.981	0	50	DHAA	
COc1ccc(CCNCc2cccc(Cl)c2)cc1OC	19787135	YQMGNQUDKGUVRK-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
Nc1nc2c(s1)[C@H](c1cccc(Cl)c1Cl)CC(=O)N2	32092018	AHXWNPJGBOUFRC-LURJTMIESA-N	314.197	3.506	0	50	DHAA	
O=C(C1CC1)N1CCc2[nH]nc(-c3cccc4ccccc34)c2C1	71551771	BRSCAENTKYNJTG-UHFFFAOYSA-N	317.392	3.525	0	50	DHAA	
c1ccc(-c2cc(CNc3nccc(C4CCCC4)n3)on2)nc1	71768017	BFEYREQILUXYAT-UHFFFAOYSA-N	321.384	3.796	0	50	DHAA	
O=c1c2cccnc2ccn1Cc1cc(F)cc(C(F)(F)F)c1	95383778	HJDLVJMPWKMKAU-UHFFFAOYSA-N	322.261	3.603	0	50	DHAA	
COCc1cc(CN2CC[C@H]2c2ccc(F)cc2)ccc1OC	97547669	QKUGDCXMIWTNPH-SFHVURJKSA-N	315.388	3.928	0	50	DHAA	
O=C(c1cc(C2CC2)[nH]n1)N(Cc1ccsc1)C1CCCC1	97797673	GTCZBBZKHHDUFV-UHFFFAOYSA-N	315.442	3.934	0	50	DHAA	
CC(C)C[C@H]1COCCN1Cc1ncc(-c2ccccc2F)o1	120063151	MFAXACXCBOVAPM-AWEZNQCLSA-N	318.392	3.728	0	50	DHAA	
Fc1nc(F)c(F)c(Nc2cnn(Cc3ccccc3)c2)c1F	225458604	DJMWWWFOZUHOKY-UHFFFAOYSA-N	322.265	3.626	0	50	DHAA	
CN1CC[C@@H]2CCN(C(=O)Nc3ccc(C4CCC4)cc3)[C@H]2C1	253432968	QHWHYJMHKIVDSL-AEFFLSMTSA-N	313.445	3.512	0	50	DHAA	
Cc1ccc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)nc1	263587145	CSHZTTZSGSFBLE-HNNXBMFYSA-N	311.410	3.871	0	50	DHAA	
FC(F)(F)c1ccc(Nc2ccc(N3CCCCC3)nc2)nn1	270971725	TTYMTFMXURJFNO-UHFFFAOYSA-N	323.322	3.624	0	50	DHAA	
O=C(CCc1cccs1)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	630327373	DVOILYPHGTYJRU-LSDHHAIUSA-N	315.394	3.508	0	50	DHAA	
CCCCN(C(=O)c1ccc2nn[nH]c2c1)[C@H]1CCC[C@H](C)C1	647419987	WENHVNLQBGGJAN-ZFWWWQNUSA-N	314.433	3.779	0	50	DHAA	
Fc1cccc(-n2cc(CN3CCC[C@H]3c3cccnc3)cn2)c1	826621224	RHKYSKADVVYXOC-IBGZPJMESA-N	322.387	3.744	0	50	DHAA	
CSc1cccc(CN(Cc2cc(O)nc(C)n2)C(C)C)c1	1529113450	ZJIPYNBLUVBCHA-UHFFFAOYSA-N	317.458	3.623	0	50	DHAA	
Cc1ncc(Cl)c(N[C@@H]2CCCN(Cc3ccccc3)C2)n1	1704325933	OZEFNKRGUYQBKE-OAHLLOKOSA-N	316.836	3.515	0	50	DHAA	
C/C(=C/c1nc([C@@H]2CCN2)no1)c1ccc(C(F)(F)F)cc1	1875319560	HTCFHMMDKAQNFM-LAUAKBEESA-N	309.291	3.683	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2sc(C3=CCCOC3)cc2C1	1875339915	COOKWCPEMVNMAL-UHFFFAOYSA-N	321.442	3.845	0	50	DHAA	
COc1cccc2cc(CN[C@H](C)c3nc(C)n(C)c3C)oc12	2325809820	QSRHSXYGGMHHKY-LLVKDONJSA-N	313.401	3.643	0	50	DHAA	
Cc1ccc([C@@H](N)CNc2nc(C)nc3scc(C)c23)cc1	2325859808	LIBRFUVHFCUXQK-AWEZNQCLSA-N	312.442	3.728	0	50	DHAA	
CCOc1ccccc1N1CCN(Cc2ccc(CC)cc2)CC1	240125	GLUJDECGELDXGK-UHFFFAOYSA-N	324.468	3.970	0	50	DHAA	
c1coc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)c1	256982	DDRSEGUYVIPKQE-UHFFFAOYSA-N	310.382	3.868	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(-c2ccc(Cl)cc2)on1	423600	OPBVQWIFAGQDJS-UHFFFAOYSA-N	312.756	3.925	0	50	DHAA	
COc1ccc2c(c1)CC[C@H]1C2=NN(C(C)=O)[C@@H]1c1ccccc1	439608	ZPCYSKLIRQUUEZ-AZUAARDMSA-N	320.392	3.565	0	50	DHAA	
O=C(Cn1nc(C(F)F)cc1C1CC1)NCCC1=CCCCC1	469326	YBHBTNYDSLXDOX-UHFFFAOYSA-N	323.387	3.705	0	50	DHAA	
Cc1ccccc1-c1nn2c(COc3ccccc3)nnc2s1	533367	SSGAWRZPVWUMQJ-UHFFFAOYSA-N	322.393	3.740	0	50	DHAA	
O=C(O)c1ccc(COc2ccccc2Br)cc1	548892	RSOSIENOPSGTLO-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CCOc1ccccc1NC(=S)Nc1ccc(OC)cc1	619228	FWTSUBDNALZJJQ-UHFFFAOYSA-N	302.399	3.903	0	50	DHAA	
CN(C)CCCNc1ncnc2sc(-c3ccccc3)cc12	1972929	NEXJNUVGUPSFHS-UHFFFAOYSA-N	312.442	3.722	0	50	DHAA	
Cc1nn(CCc2nnc(-c3ccccc3F)o2)c(C)c1Cl	2786218	HEFXJOXSAXMIEV-UHFFFAOYSA-N	320.755	3.585	0	50	DHAA	
CC[C@@H](C)NCCOCCOc1cc(Cl)ccc1Cl	2824122	FTQSZCYIXZUKBK-LLVKDONJSA-N	306.233	3.777	0	50	DHAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCc3ccccc31)CC2=O	3893543	MNHDPTVCACLTCZ-UXHICEINSA-N	311.425	3.751	0	50	DHAA	biogenic
Cc1c(C)c2ccc(O[C@H](C(=O)O)c3ccccc3)cc2oc1=O	4040152	OKVOMJFQVVOHNW-KRWDZBQOSA-N	324.332	3.615	0	50	DHAA	biogenic
Cc1cccc(-c2noc(CN(C(=O)C(C)(C)C)C(C)C)n2)c1	4867532	KWVUPHPDHLKISZ-UHFFFAOYSA-N	315.417	3.828	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2	10465559	DUNIZMIUZMYGKI-SNVBAGLBSA-N	318.760	3.951	0	50	DHAA	
Fc1ccc(CC[C@H]2CCCN(Cc3c[nH]cn3)C2)cc1F	12297172	QNUNXGPXVQIVIR-CQSZACIVSA-N	305.372	3.533	0	50	DHAA	
Clc1ccc(-c2ccc(CN[C@@H]3CN4CCC3CC4)o2)cc1	20477281	CSURTDXXXYAHNH-QGZVFWFLSA-N	316.832	3.784	0	50	DHAA	
CC[C@H](C)[C@@H](CO)N[C@@H](C)Cc1cccc(C(F)(F)F)c1	32533086	HFSNSIKAKDAPHH-SLEUVZQESA-N	303.368	3.633	0	50	DHAA	
Cc1cccc2[nH]c([C@@H]3CCCN(Cc4cccnc4)C3)nc12	72156608	FOTSGSMLCDHARM-MRXNPFEDSA-N	306.413	3.646	0	50	DHAA	
CC(C)n1cc(C(=O)NC[C@@]2(c3ccccc3)CC2(C)C)cn1	77504794	RUJRUOVVAQCUKG-LJQANCHMSA-N	311.429	3.562	0	50	DHAA	
O=C(Nc1ccccc1F)c1cccc(Oc2ncccn2)c1	82230560	FOOQWUXRLMNHGT-UHFFFAOYSA-N	309.300	3.660	0	50	DHAA	
c1ccc(-c2ccnc(NCCc3c[nH]c4ccccc34)n2)nc1	96141241	YVMCXVBTYMUJRE-UHFFFAOYSA-N	315.380	3.675	0	50	DHAA	
O=C(O)CC[C@@H]1CCCCN1Cc1c(Cl)cncc1Cl	97480336	LTIZSILIEFXDIK-JTQLQIEISA-N	317.216	3.608	0	50	DHAA	
CCCOc1ccc(NC(=O)c2cc(C)nn2CC)cc1Cl	154503583	FHYNCATWRGCGEC-UHFFFAOYSA-N	321.808	3.906	0	50	DHAA	
C[C@@H]1C[C@@H]1[C@H](NCc1ccc([S@](C)=O)cc1)c1ccccc1	170027419	QBFAPZJYBWVMFE-DZVNEVJTSA-N	313.466	3.911	0	50	DHAA	
Cc1oc(-c2ccsc2)nc1CSC[C@@H](O)C(F)(F)F	170608254	JDHUMTUDNKUTGM-SNVBAGLBSA-N	323.361	3.868	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc3c(c2)CCCC(=O)N3)sc1C	171254468	HINGSLTWQBXOME-UHFFFAOYSA-N	314.410	3.892	0	50	DHAA	
Cc1scc(C(=O)N2CCCCC[C@@H]2c2ncon2)c1C	189653873	NMMDXXLYFSBFBG-CYBMUJFWSA-N	305.403	3.505	0	50	DHAA	
Cc1ccc(N)cc1NC(=O)[C@H]1C[C@@]12CCCc1ccccc12	193468364	LJPHWJNWHBLHON-YLJYHZDGSA-N	306.409	3.810	0	50	DHAA	
O=C(O)c1cnc(-c2ccccc2OCc2cccc(F)c2)cn1	215596786	SLLQLDPIKGLUCL-UHFFFAOYSA-N	324.311	3.560	0	50	DHAA	
COCC1(CNC(=O)[C@H](Sc2ccccc2)C(C)C)CCC1	225707962	HRUVSKZKTSWNEY-MRXNPFEDSA-N	321.486	3.736	0	50	DHAA	
Cc1cccc(OCC(=O)N[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1	229664097	ZSVVFULDVRUBPM-IDHHARJASA-N	301.430	3.705	0	50	DHAA	
Cc1ccc(NCc2ccc(C(C)(C)O)cc2)c(CN(C)C)c1	295760874	RODXGOKSCUWVIV-UHFFFAOYSA-N	312.457	3.896	0	50	DHAA	
Cc1ccc(NC(=O)NCc2c(C)n[nH]c2C)cc1C(C)C	299797490	ROQYALUGZMUDLH-UHFFFAOYSA-N	300.406	3.780	0	50	DHAA	
CN(C(=O)c1cc(F)cc2cccnc12)c1ccc(Cl)cn1	330032879	SXRRVPAMAANPJX-UHFFFAOYSA-N	315.735	3.699	0	50	DHAA	
CCCCOc1ccc(C)cc1-c1nc(C)nc2c1cnn2C	426510173	RLPGUBQXFVQYSD-UHFFFAOYSA-N	310.401	3.826	0	50	DHAA	
C[C@H](O)CCCN[C@@H](C)c1c(Br)ccc(F)c1F	1875273832	SZVOEHVMBQJPFP-IUCAKERBSA-N	322.193	3.539	0	50	DHAA	
O=C(/C=C/c1ccc(C2CC2)cc1)OCCCc1ccncn1	2325751563	MDKLTAIJWXUHSH-BJMVGYQFSA-N	308.381	3.543	0	50	DHAA	
Cc1cc(F)ccc1-c1cnn(Cc2c(C)nn(C)c2Cl)c1	2325843625	KSLBALWTXNZNRN-UHFFFAOYSA-N	318.783	3.741	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1	140836	RVJTZWRABIJLSI-UHFFFAOYSA-N	323.270	3.744	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)c(OC)c1	307882	SHRYMQSPQHYYBC-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
COc1ccc(CSCC(=O)Nc2ccc(F)c(F)c2)cc1	382740	ZPKCJMKQUFMXCT-UHFFFAOYSA-N	323.364	3.845	0	50	DHAA	
COc1cccc(NC(=O)Oc2ccc(OC)cc2Cl)c1	397718	UDSDYMIPGKKHKR-UHFFFAOYSA-N	307.733	3.968	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)N1CCc2ccccc21	611220	XNEFNAPMLGWCJB-UHFFFAOYSA-N	302.761	3.943	0	50	DHAA	
CC(=O)Nc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1	1286904	WNEAVCFGHXYVDW-UHFFFAOYSA-N	304.353	3.846	0	50	DHAA	
Cc1nc(N)sc1C(=O)OCc1ccc(Cl)cc1Cl	1429004	VSUWVRAQYMBVNS-UHFFFAOYSA-N	317.197	3.698	0	50	DHAA	
Cn1c(SC/C=C/c2ccccc2)nc2ccccc2c1=O	2319722	CJKWINVHOFDONG-JXMROGBWSA-N	308.406	3.739	0	50	DHAA	
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1)N(C)C3=O	4866833	DPZJEOYBBAJEAY-QGZVFWFLSA-N	319.360	3.585	0	50	DHAA	
Cc1cc(-n2nc(C)cc2C)n2nc(C)c(-c3ccccc3)c2n1	5574870	AHHDQRWZWFJIOG-UHFFFAOYSA-N	317.396	3.816	0	50	DHAA	
C/C(=C\c1ccco1)CNc1nc(C)c(-c2ccn(C)n2)s1	12132767	YXPHKXNXZHKNPK-PKNBQFBNSA-N	314.414	3.960	0	50	DHAA	
CCCOc1ccc(/C=C/C(=O)Nc2nnc(CC)s2)cc1	16996214	IACAOIRRRPTWTQ-JXMROGBWSA-N	317.414	3.541	0	50	DHAA	
Clc1ccc([C@H]2CCCN(CCCn3cccn3)C2)cc1	32576284	OTTBLMJKDCYQKY-INIZCTEOSA-N	303.837	3.806	0	50	DHAA	
Cc1cc(C)c(C)c(C(=O)NC[C@H](C)Oc2cccnc2)c1C	55358461	JMJUJIKXNJXIGC-AWEZNQCLSA-N	312.413	3.513	0	50	DHAA	
CC(C)CC[C@@H](c1ccccc1)N(C)C(=O)c1ccc(=O)[nH]c1	55412997	NUVWYALNGBDRIC-KRWDZBQOSA-N	312.413	3.624	0	50	DHAA	
COc1ccc(CCn2cnc(-c3ccccc3)c2C)cc1O	65384883	YPNSFHKRPGVZNJ-UHFFFAOYSA-N	308.381	3.815	0	50	DHAA	
COc1cc(C(C)=O)ccc1OC[C@@H]1CCCN2CCCC[C@H]12	72409471	NAGNOALXTIVSJN-DLBZAZTESA-N	317.429	3.541	0	50	DHAA	
CC(C)c1cc(C(=O)NCCCSc2ccccc2)no1	120207397	NEHUQVLOGNVMGL-UHFFFAOYSA-N	304.415	3.710	0	50	DHAA	
CCc1nnc(NC(=O)N2CC[C@H](C)C[C@@H]2c2ccco2)s1	153546561	MGWQDPIISSJUPG-WDEREUQCSA-N	320.418	3.699	0	50	DHAA	
COCCC1(C(=O)Nc2ccc3nc(S)oc3c2)CCCC1	163594894	JXWCSAKKMHZESC-UHFFFAOYSA-N	320.414	3.652	0	50	DHAA	
Cc1nc(N2CCCC2)ccc1NC(=O)N1CCCC[C@@H](C)C1	187619586	POHCYTBFQFVMKN-CQSZACIVSA-N	316.449	3.644	0	50	DHAA	
Cc1ncsc1CN(C)C[C@H]1CCN(C[C@H]2CC=CCC2)C1	190467643	DSEKTZPDFWCQFA-DLBZAZTESA-N	319.518	3.562	0	50	DHAA	
Cc1c(CN2CCC[C@H](c3nccn3C)C2)oc2ccccc12	215585484	CDJHLZGUQUMXRH-HNNXBMFYSA-N	309.413	3.854	0	50	DHAA	
CCc1ccc(Cl)c(CC)c1NC(=O)N1CC[C@@H](O)[C@H](C)C1	225610393	OQHZEJARZFIVDS-IAQYHMDHSA-N	324.852	3.699	0	50	DHAA	
CC(C)[C@H](C(=O)O[C@@H]1CC[C@H]2CCCC[C@H]2C1)N1CCCC1=O	240454738	FYKFVGGDZWEHCQ-KYHPRHEASA-N	321.461	3.536	0	50	DHAA	
CC1=C(C)[C@H](N[C@@H]2CCC[C@@H](C)[C@H]2C)N(CCC(C)C)C1=O	245253796	QTRVLQKYYQBXGS-DTTOXWODSA-N	306.494	3.952	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCCN1C(=O)c1ccoc1C1CC1	253395910	VFBIORWRANAWRC-HNNXBMFYSA-N	313.401	3.741	0	50	DHAA	
Cc1ccsc1[C@H]1C[C@H]1C(=O)Nc1cnc2onc(C)c2c1	269719977	PXRTWUPIHOZJJE-QWHCGFSZSA-N	313.382	3.643	0	50	DHAA	
Cc1cc(C)c(C(=O)N(C)C[C@@H]2CCCc3sc(C)nc32)o1	328645939	ZVIKPRCRUNWQGI-ZDUSSCGKSA-N	318.442	3.853	0	50	DHAA	
CC1(S(=O)(=O)N2CCCC[C@@H]2c2cc3ccccc3[nH]2)CC1	329746772	YZEQGSULIZAUGU-MRXNPFEDSA-N	318.442	3.577	0	50	DHAA	
CC1(C)Cc2cccc(CN3CCC[C@@]3(C)CCCO)c2O1	349125530	DZMAXIYBKMOXHA-IBGZPJMESA-N	303.446	3.527	0	50	DHAA	
CCn1nc(C2(c3ccccc3)CC2)nc1[C@@H]1CCCCN1C	670448625	KXTXYRHBLLELPK-INIZCTEOSA-N	310.445	3.535	0	50	DHAA	
c1ccc([C@@H]2CCN(c3ncnc4c3oc3ccccc34)C2)nc1	798416048	MBOLTQDLEZZPHN-CYBMUJFWSA-N	316.364	3.765	0	50	DHAA	
Cc1ccc([C@@H](C)C(=O)Nc2ccc(C(=O)NC(C)C)cc2)cc1	821810119	MDYYNZFCYOBYKU-OAHLLOKOSA-N	324.424	3.875	0	50	DHAA	
CC(C)c1ocnc1COc1cc(F)ccc1-c1ccnn1C	1326872728	CTRNDGYKPCJKIJ-UHFFFAOYSA-N	315.348	3.917	0	50	DHAA	
Cc1ccc2cc(C(=O)N3CCC(F)(F)[C@H](C)C3)c(C)nc2c1	1615580488	KGCIOJUSLUTKIL-GFCCVEGCSA-N	318.367	3.969	0	50	DHAA	
c1ccc(CCC[C@H]2CCCN2c2nccn3cncc23)cc1	2325854975	BQUBLKHUMYOPDM-KRWDZBQOSA-N	306.413	3.721	0	50	DHAA	
Cc1cc(=O)oc2cc(OCc3ccns3)c(Cl)cc12	2325869731	YWCQDKGVUHCASB-UHFFFAOYSA-N	307.758	3.790	0	50	DHAA	
Cc1nc(C)c(-c2nnc3n2CC[C@H](c2ccccc2)CC3)o1	2356150043	JBXZFKLVDUZSST-OAHLLOKOSA-N	308.385	3.670	0	50	DHAA	
O=C1c2ccccc2C(=O)N1CNc1ccc(Cl)c(Cl)c1	178663	GHFYXLZKGGGKBS-UHFFFAOYSA-N	321.163	3.659	0	50	DHAA	
O=C(CCN1CCc2ccccc2C1)Nc1ccc(Cl)cc1	254096	UMUCBPXJVNTFQN-UHFFFAOYSA-N	314.816	3.727	0	50	DHAA	
Brc1ccc(-c2nnc(-c3cccnc3)o2)cc1	341521	JXPUAIXZGXPOTO-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
CC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1	393818	UKGXYSOSRSCGJB-UHFFFAOYSA-N	308.425	3.704	0	50	DHAA	in-vitro
Cc1ccccc1OCCCn1c([C@H](C)O)nc2ccccc21	1926782	GTDKWPLRLQCLDV-HNNXBMFYSA-N	310.397	3.867	0	50	DHAA	
Cc1ccccc1C(=O)Nc1c(Cl)ccc2nsnc12	4733048	KOSTWVNVPMGXCB-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
C[C@@H]1CCCN(CC(=O)Nc2cccc(Cl)c2Cl)C1	5559730	MNRUUSHNQPOPQH-SNVBAGLBSA-N	301.217	3.664	0	50	DHAA	
O=C(NOCc1ccccc1)Nc1ccccc1Br	5773717	RLQRIBAFHZQDEX-UHFFFAOYSA-N	321.174	3.702	0	50	DHAA	
OC1=NC(=S)S/C1=C\c1cccc(Br)c1	16310679	OTYMLMRHOPDJMX-YVMONPNESA-N	300.202	3.778	0	50	DHAA	
Cc1cc(C(F)F)c2c(=O)[nH]c(=S)n(C3CCCC3)c2n1	20604216	WXBPWWBKMVTWPE-UHFFFAOYSA-N	311.357	3.815	0	50	DHAA	
CSc1cccc(CN(C(=O)Cc2ccncc2)C(C)C)c1	67514869	XRYKSOLXHCPRQC-UHFFFAOYSA-N	314.454	3.783	0	50	DHAA	
Clc1cccc2[nH]c(-c3nn4c(C5CC5)nnc4s3)cc12	71752625	XJEQAKVAJZIJNA-UHFFFAOYSA-N	315.789	3.865	0	50	DHAA	
FC(F)(F)[C@H]1CN(c2ccc3cccc(Cl)c3n2)CCO1	71762686	PQXMKEBMHXOELL-LLVKDONJSA-N	316.710	3.656	0	50	DHAA	
Cc1nc(O)cc(C2CCN(Cc3ccc(Cl)s3)CC2)n1	72158293	RUJXPAODSFIYKP-UHFFFAOYSA-N	323.849	3.585	0	50	DHAA	
Cc1cc(-c2noc([C@H](C)OC[C@H]3CCCCO3)n2)ccc1F	109557967	BXHQYUXGRZOGNZ-GXTWGEPZSA-N	320.364	3.831	0	50	DHAA	
C[C@@H](Nc1ccc(F)c(F)c1)c1cn(-c2ccccc2)nn1	150870009	KLNIVXLJBCAGTM-LLVKDONJSA-N	300.312	3.719	0	50	DHAA	
CC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1cccnc1	154075068	SJFSXHFRFWRLQA-LSDHHAIUSA-N	320.348	3.773	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CCc2cc(Br)ccc21	168545971	LFSNVJDYBBIPHH-LBPRGKRZSA-N	312.207	3.961	0	50	DHAA	
COc1cc(/C=C/c2ncc(C(=O)O)s2)ccc1SC	169975206	GSQWVFNPKGFZKG-GQCTYLIASA-N	307.396	3.742	0	50	DHAA	
Cc1ccc(CN[C@H](c2ccc(F)cc2)c2cnn(C)c2)s1	187521011	RVGPNISPCXGUAY-QGZVFWFLSA-N	315.417	3.808	0	50	DHAA	
C[C@H](c1ccncn1)N(C)Cc1ccccc1OC1CCCC1	215608408	JYCVUGDGPOWLAZ-OAHLLOKOSA-N	311.429	3.991	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(-c2ccc(C)o2)cc1)C1CC(O)C1	220040768	GIJZXLQZYLBBGV-JCYILVPMSA-N	313.397	3.534	0	50	DHAA	
CCC(CC)C[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O	221032481	KSTJLTJITQNUBD-KBPBESRZSA-N	313.438	3.913	0	50	DHAA	
CN(C)[C@H](CNc1nc2c(F)cccc2o1)c1cccc(F)c1	225592066	WBWMOTXQWFMYMV-CQSZACIVSA-N	317.339	3.821	0	50	DHAA	
CN(C(=O)c1ccc(CN)cc1)[C@H]1CCC[C@H]1Cc1ccccc1	225602443	KDSREIMCEKWOEM-PMACEKPBSA-N	322.452	3.629	0	50	DHAA	
C[C@H](N[C@H](C)c1ccc(OC(F)F)cc1)c1ccnc(O)c1	340450245	PZJVACDAFWAVAI-MNOVXSKESA-N	308.328	3.800	0	50	DHAA	
O=C(c1cncc2ccccc12)N1CC[C@@H](c2ccccc2)C1	365082829	QGOURFPWBOAHFN-QGZVFWFLSA-N	302.377	3.865	0	50	DHAA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1cncc(F)c1	426444706	VTLNCTMMHJRDKJ-LJQANCHMSA-N	312.388	3.661	0	50	DHAA	
C/C=C/C(=O)N1CCOc2c(O)cc(-c3ccccc3C)cc2C1	534646494	NEYZBONXCNZYGP-ZZXKWVIFSA-N	323.392	3.665	0	50	DHAA	
CC[C@H](NCc1ccc(CCN)cc1)c1nc(C)c(C)s1	952979150	RFWYKPQTZSOPOD-INIZCTEOSA-N	303.475	3.502	0	50	DHAA	
Cc1ccccc1N1CCCN(CC[C@@H](O)c2ccccc2)CC1	1529171995	BXJJYRDPXDBESL-OAQYLSRUSA-N	324.468	3.631	0	50	DHAA	
CC[C@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(C)cc1C	1704297610	CDRMRRYHOYOFAE-KRWDZBQOSA-N	311.429	3.963	0	50	DHAA	
O[C@@H](COc1ccccn1)Cn1c2ccccc2c2ccccc21	1775971109	FOXQSSHHFHPTCQ-OAHLLOKOSA-N	318.376	3.629	0	50	DHAA	
Cc1ccc(N2Cc3cc(Cl)ccc3OCC2=O)cc1C	1775973528	UAQZERHSHOBJLR-UHFFFAOYSA-N	301.773	3.882	0	50	DHAA	
CC(C)N(C(=O)c1ccccc1-c1cnc2cnccn12)C(C)C	2100483084	QEFCAWPKZWAHGV-UHFFFAOYSA-N	322.412	3.655	0	50	DHAA	
CCCN(C(=O)[C@@H]1Cc2c(Cl)cccc21)c1cccnc1	2325758375	LRWBTUYMWDCXFE-OAHLLOKOSA-N	300.789	3.818	0	50	DHAA	
Cc1cc(C(C)(C)C)oc1C(=O)Nc1ccc(CC(=O)O)cc1	269397	KCPWNASIAHRMBD-UHFFFAOYSA-N	315.369	3.765	0	50	DHAA	
C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)[C@@H]1CCCO1	1055020	QLJCHCVBPNEBCI-BBRMVZONSA-N	323.392	3.608	0	50	DHAA	
CCCCNCCOCCOc1c(Cl)cccc1Cl	2975045	ZTBVWDQCFGSXDG-UHFFFAOYSA-N	306.233	3.779	0	50	DHAA	
COc1ccccc1-c1cc(C(=O)Nc2cc(C)ccc2O)no1	3908055	UCCQOGNLHMPNBQ-UHFFFAOYSA-N	324.336	3.617	0	50	DHAA	
C[C@H](NC=O)c1nc2ccccc2n1Cc1ccccc1Cl	4810403	UOGBFDGGHHMHRH-LBPRGKRZSA-N	313.788	3.545	0	50	DHAA	
CCOCCOc1ccc(NC(=O)CCc2ccccc2)cc1	9878272	FHFHQYTUQYPLNF-UHFFFAOYSA-N	313.397	3.673	0	50	DHAA	
COCCN(Cc1nc(-c2ccc(F)cc2)oc1C)C(C)C	12000727	OVHMGONWDGERAE-UHFFFAOYSA-N	306.381	3.646	0	50	DHAA	
O=C1CC[C@H](CCNCc2cccc(F)c2)N1C1CCCCC1	12245955	NOGAMLQIILKONV-GOSISDBHSA-N	318.436	3.629	0	50	DHAA	
Fc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1F	12389842	VPUQAKOYHPEYMQ-UHFFFAOYSA-N	314.320	3.798	0	50	DHAA	
O=C(Nc1ccccc1F)OC[C@H]1CCCN2CCCC[C@@H]12	15240432	HVIUQKDBHLZZEJ-CJNGLKHVSA-N	306.381	3.639	0	50	DHAA	
Cc1ccc(NC(=O)C2CCN(Cc3ccccc3)CC2)cc1	16606859	KKIFSLIULRKCGM-UHFFFAOYSA-N	308.425	3.846	0	50	DHAA	
Cc1ccc(SCCN(C)C(=O)c2ncc(F)cc2F)cc1	55053523	YZKAZIFKKNWWDO-UHFFFAOYSA-N	322.380	3.533	0	50	DHAA	
CC[C@@H](Nc1cccc(OC)c1)C(=O)N(C)Cc1ccccc1	55403683	XLRPBRXPCSBTLL-GOSISDBHSA-N	312.413	3.544	0	50	DHAA	
c1ccc(-c2nc[nH]c2-c2ccccc2Cn2cccn2)cc1	65370377	NFJGWMWMHIPUJK-UHFFFAOYSA-N	300.365	3.989	0	50	DHAA	
CC(=O)N1CCCC[C@@H]1C1=CCCN(C/C=C/c2ccccc2)C1	65433130	OPGZCNQBLNDYPE-FTUXVVSKSA-N	324.468	3.733	0	50	DHAA	
CCc1cc(N[C@H](CC)c2ccncc2)n2nc(C)c(C)c2n1	72417830	BRSCGOKBWJMJES-MRXNPFEDSA-N	309.417	3.867	0	50	DHAA	
Cc1ccc(C(=O)N(C)Cc2cccc(-n3cccn3)c2)cc1F	77303272	TUMFANKETBWMSZ-UHFFFAOYSA-N	323.371	3.592	0	50	DHAA	
Cc1cc([C@H]2CCCCN2C(=O)c2cc(CC(C)C)no2)no1	92004439	WDRZVHULPCSYKP-OAHLLOKOSA-N	317.389	3.537	0	50	DHAA	
CCCN1C[C@H]2CC[C@@H]1CN(C(=O)Nc1ccccc1Cl)C2	95375246	NMMLEPHAOTTWBK-ZIAGYGMSSA-N	321.852	3.678	0	50	DHAA	
Cc1nc([C@@H](C)N(C)c2nc3c(s2)c(C)nn3C)c(C)s1	95503583	WMOINEAHZQGQJB-MRVPVSSYSA-N	321.475	3.609	0	50	DHAA	
CC(C)C[C@H](C)N(C(=O)[C@@H]1CCOC1)c1ccc2[nH]ccc2c1	170620360	HCXSXTUSXPQRNT-GOEBONIOSA-N	314.429	3.972	0	50	DHAA	
Cc1cc(C)cc(C2=CCN(c3ncnc4onc(C)c34)CC2)c1	192519116	OCAKYVCJKYRLPT-UHFFFAOYSA-N	320.396	3.837	0	50	DHAA	
CC[C@H](C(=O)OC)n1ccc(-c2cccc(-c3cccnc3)c2)n1	200520276	QJUGVKMABNFOIV-GOSISDBHSA-N	321.380	3.736	0	50	DHAA	
CSc1ccc2c(c1)CCN(C(=O)c1cc(Cl)c[nH]1)C2	215126089	ZDMMFEZMTHRNMC-UHFFFAOYSA-N	306.818	3.589	0	50	DHAA	
COc1cc2c(cc1CN1CCC[C@@H]1c1ccccn1)CCC2	216497364	CJUQXSIRPLQRCY-LJQANCHMSA-N	308.425	3.916	0	50	DHAA	
CC[C@H](NC(=O)Cc1ccc(O)c(Cl)c1)c1ncccc1C	219649522	NKEORQMJMSQWBB-AWEZNQCLSA-N	318.804	3.559	0	50	DHAA	
C[C@@H](CO)N(Cc1ccc(C(F)(F)F)cc1)C1CCCC1	225570542	WRJXEJOKBRFYRC-LBPRGKRZSA-N	301.352	3.831	0	50	DHAA	
CN(Cc1cccc(OC2CCNCC2)c1)Cc1cccs1	299770556	TUZFSQQQCOKNAO-UHFFFAOYSA-N	316.470	3.511	0	50	DHAA	
Cc1ccc2ncc(CNC[C@H]3CCO[C@@H]3c3ccccc3)n2c1	328628915	OEHKCPZGZOTMTE-YLJYHZDGSA-N	321.424	3.510	0	50	DHAA	
CC(C)OC[C@@H](C)Nc1ccc(Cc2nnc3ccccn23)cc1	408515873	QDYJFHGXDAUOBJ-OAHLLOKOSA-N	324.428	3.546	0	50	DHAA	
CC(C)(C)C1(NC(=O)N2CCC(c3ccncc3)CC2)CC1	584885146	PHJHFSRLTKCYRX-UHFFFAOYSA-N	301.434	3.549	0	50	DHAA	
Cc1cnc(NC(=O)N[C@@H]2CCCc3ccc(Cl)cc32)o1	626413783	AXXGYMMRDJKRNS-CYBMUJFWSA-N	305.765	3.836	0	50	DHAA	
CCN(C(=O)N[C@H]1CCc2c(O)cccc21)C1CC(C)(C)C1	665722206	SEOLFYWDGOZLAV-HNNXBMFYSA-N	302.418	3.600	0	50	DHAA	
Cc1nccn1[C@@H](C)CC(=O)NCc1ccc2sccc2c1	670469147	CDXKNXNOQVSTEX-LBPRGKRZSA-N	313.426	3.674	0	50	DHAA	
C[C@H](C(=O)Nc1ccc(Nc2ncccn2)cc1)c1ccco1	683504955	XHBAJNFVTOBWLO-LBPRGKRZSA-N	308.341	3.555	0	50	DHAA	
Cc1ccnc(C2CCN(c3ccncc3C(F)(F)F)CC2)n1	865677058	SGJAVMOPDHSEBC-UHFFFAOYSA-N	322.334	3.583	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C2CCCCC2)[nH]c1C	952992395	LYBNIBAEBAGJPN-BBWFWOEESA-N	315.461	3.906	0	50	DHAA	
CC(C)(C)N1CC[C@H](Nc2ccc(-c3ccc(F)cc3)nn2)C1	1506420817	KPKUOEFMCCXVDN-HNNXBMFYSA-N	314.408	3.567	0	50	DHAA	
Cc1ccc(CN(Cc2ccc(CC(=O)O)cc2)C2CC2)s1	1529172383	FZCHSZNAJHKHFF-UHFFFAOYSA-N	315.438	3.848	0	50	DHAA	
Cc1nc(N2C[C@@H](c3ccccc3)C(C)(C)C2)c2[nH]ccc2n1	1857691870	ZLDGOUCCXXMGIF-HNNXBMFYSA-N	306.413	3.896	0	50	DHAA	
CCOC(=O)c1c(C(F)F)nc2c(Cl)cc(Cl)cn12	1857781939	RVVXKOPTNGWQHL-UHFFFAOYSA-N	309.099	3.755	0	50	DHAA	
O=C(O)C1[C@H]2CC(NCc3cccc(-c4ccccc4)c3)C[C@H]12	1875326742	TVRYCOWIQKXDKY-YBXZHIRMSA-N	307.393	3.552	0	50	DHAA	
Cc1ccc(C(=O)c2cncc(-c3cccc4nonc34)c2)cc1	1875339689	UIGRPCQQZIMXJV-UHFFFAOYSA-N	315.332	3.824	0	50	DHAA	
CN(C)CCCOc1ccc(-c2ocnc2CC2CC2)cc1	2356143525	LOAKDVSLFLNEKI-UHFFFAOYSA-N	300.402	3.625	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2ccccc2O)cc1	192073	WMYVLSQFQZHWQD-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2ccc(F)cc2)cc1Cl	363198	WHDZFTOBWVWLPM-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N(C)C	453483	DPBIWEICSVPVNN-UHFFFAOYSA-N	318.804	3.732	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(C)c(F)c2)c(OC)c1	611787	GCIIFYYILHYRSX-UHFFFAOYSA-N	304.321	3.795	0	50	DHAA	
O=C(Nc1c(F)cc(F)cc1Br)c1ccco1	1052107	YLSBBZUBTRHVSK-UHFFFAOYSA-N	302.074	3.573	0	50	DHAA	
Cc1ccc(N[C@H]2SC(=O)N(c3ccc(C)cc3)C2=O)cc1	1317927	HKSDAVZYGBEOEJ-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
Cc1nc(N)nc(SCc2ccccc2Cl)c1Cl	1395864	VFEPFYSOVIHKJV-UHFFFAOYSA-N	300.214	3.966	0	50	DHAA	
O[C@@H](CNCc1ccco1)Cn1c2ccccc2c2ccccc21	2293278	PWDXMUGOYSJNDS-HNNXBMFYSA-N	320.392	3.538	0	50	DHAA	
O=C1/C(=C/c2ccccc2)NC(=S)N1c1ccc(Cl)cc1	2851962	CNQSTJDEJRAQBH-UVTDQMKNSA-N	314.797	3.602	0	50	DHAA	
COc1ccc(OC)c2c(C)cc(N3CCCCCC3)nc12	4997434	PBFYXGZMUFFNNM-UHFFFAOYSA-N	300.402	3.941	0	50	DHAA	
Cc1nc(N[C@@H](CC(C)C)C(=O)O)c2oc3ccccc3c2n1	5218542	BPGOPKWEDNEPJC-LBPRGKRZSA-N	313.357	3.596	0	50	DHAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccc(F)cc1	10155730	BYOVXDKOBPYNDN-HNNXBMFYSA-N	315.344	3.636	0	50	DHAA	
CCc1nc(C)c(CN2CCC([C@H](O)c3cccs3)CC2)o1	19837654	XVWLNKVCCWBFIK-KRWDZBQOSA-N	320.458	3.553	0	50	DHAA	
CN(C)c1ccc(Nc2nc(N(C)C)c3ccccc3n2)cc1	57270740	NLKKLMFMUOQTRD-UHFFFAOYSA-N	307.401	3.505	0	50	DHAA	
CC[C@H](c1ccncc1)n1ccnc1-c1ccc2nsnc2c1	71575245	CTCNUKRJRAESEI-MRXNPFEDSA-N	321.409	3.949	0	50	DHAA	
COC[C@@H]1CCCN1C(=O)Nc1cccc(Cc2ccccc2)c1	95505448	QQBZTNGMFAOAKP-IBGZPJMESA-N	324.424	3.920	0	50	DHAA	
CCOc1ccccc1CN(C)[C@H](C)c1nc(C2CC2)no1	114725181	DCZSWECWCHZGSK-GFCCVEGCSA-N	301.390	3.539	0	50	DHAA	
COc1cc(CCNc2ncnc3ccc(F)cc23)ccc1F	170591636	NKDSBPBZXWYZAF-UHFFFAOYSA-N	315.323	3.571	0	50	DHAA	
CCC(CC)n1nc(C(=O)N(C)Cc2ccoc2C)cc1C	180430191	XODGZLMAZUSNKY-UHFFFAOYSA-N	303.406	3.726	0	50	DHAA	
O=C(CCc1ccc(O)cc1)N1CCC(c2ccsc2)CC1	189256325	MOZQSOCSBKDSAU-UHFFFAOYSA-N	315.438	3.793	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)Nc3cc([C@@H]4C[C@H]4C)n[nH]3)cc2c1C	194595897	BFXKDRZPHDFQGG-NOZJJQNGSA-N	308.385	3.884	0	50	DHAA	
Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2CN2CCCC2)c1	221316306	FAEGKEAMZQEAKR-HNNXBMFYSA-N	320.864	3.739	0	50	DHAA	
C[C@H](NC(=O)C(C)(C)N)c1ccc(Oc2ccccc2)c(F)c1	237541870	FNERALZSGWWYDO-LBPRGKRZSA-N	316.376	3.533	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2nnc(-c3ccccc3)o2)no1	252497620	QKXFERYVARBJJZ-INIZCTEOSA-N	324.384	3.760	0	50	DHAA	
O=C(O)c1cccc(NC(=O)[C@@H]2CCC[C@H](C(F)(F)F)C2)c1	262309635	POFLMAUODDHNMA-KOLCDFICSA-N	315.291	3.692	0	50	DHAA	
Cc1sccc1C(=O)Nc1nc(C2CCOCC2)cs1	295779068	QMEIUQAWQSRMCD-UHFFFAOYSA-N	308.428	3.659	0	50	DHAA	
Cc1ccc(C2CC2)c(C(=O)N2CC[C@H](C3CCOCC3)C2)c1	424778078	USDXIEFVWADNJL-KRWDZBQOSA-N	313.441	3.761	0	50	DHAA	
CN(Cc1ccc(F)c(Cl)c1)Cc1cccc2c[nH]nc12	432790034	BGOGUIFVFPKCLN-UHFFFAOYSA-N	303.768	3.987	0	50	DHAA	
COc1ccccc1CC(C)(C)NCc1csc(C(=O)O)c1	902220932	ABRKGVVNMSIBHQ-UHFFFAOYSA-N	319.426	3.566	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2c(F)cccc2F)C[C@H](C2CC2)O1	1529120868	QHGIZPNRNYHOGP-CZUORRHYSA-N	323.383	3.775	0	50	DHAA	
CCOCc1nc(C)cc(N2CCC[C@H]2c2ccc(C)o2)n1	1614999064	LJWRTLNFKBLVHL-AWEZNQCLSA-N	301.390	3.564	0	50	DHAA	
O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CC[C@H]2C[C@H]21	1875313590	QKPSIMBSTWXSCY-DOTOQJQBSA-N	321.424	3.511	0	50	DHAA	
Cc1cnc(Nc2ccccc2Oc2cccnc2)nc1N(C)C	2100473522	PKTSLTLDGBUMPV-UHFFFAOYSA-N	321.384	3.782	0	50	DHAA	
FC(F)(F)CCc1nnc2n1CC[C@H](c1ccccc1)CC2	2100547384	IJBLGTWAKBFZRU-CYBMUJFWSA-N	309.335	3.893	0	50	DHAA	
O=C([C@H]1CCc2c(Cl)cccc21)N1CCCc2ccncc21	2325802362	CEMCAEOIXPCNLO-HNNXBMFYSA-N	312.800	3.744	0	50	DHAA	
COc1cccc(-c2nc(-c3ccc(Br)o3)no2)c1	116774	UXGUULAJPLEVKH-UHFFFAOYSA-N	321.130	3.768	0	50	DHAA	
O=C(CCn1c(=S)oc2ccccc21)NC1CCCCC1	224663	MRQLHOZXZYTOQL-UHFFFAOYSA-N	304.415	3.803	0	50	DHAA	biogenic
CC[C@@H](c1nc2ccccc2n1C)[C@H](O)c1ccc(OC)cc1	517019	LFPMEGRUEKPWFX-CRAIPNDOSA-N	310.397	3.809	0	50	DHAA	
CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1OCC	618216	UOJIOMPKPMSVGD-UHFFFAOYSA-N	317.360	3.553	0	50	DHAA	
CCCCc1cc(=O)oc2cc(OC(=O)c3ccco3)ccc12	2346409	WYRRINTZINXMGP-UHFFFAOYSA-N	312.321	3.948	0	50	DHAA	
FC(F)(F)c1cccc(Cl)c1I	2568249	IEWCYWSKUHXVED-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
Cn1c(SCC(=O)c2cccs2)nnc1-c1ccccc1	3506250	INJIOZXIOLMCAM-UHFFFAOYSA-N	315.423	3.519	0	50	DHAA	
C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)[N+](=O)[O-]	4471726	JQQGYERTYGVRFV-SOFGYWHQSA-N	307.689	3.936	0	50	DHAA	
COc1ccc(/C=C/c2nn3c(-c4ccco4)nnc3s2)cc1	4511817	KPHUPWKCDFVVES-RMKNXTFCSA-N	324.365	3.625	0	50	DHAA	
CCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)s1	8970811	UWFXHUAWLKBYJL-UHFFFAOYSA-N	317.345	3.752	0	50	DHAA	
C[C@@H](Sc1ccc2ccccc2n1)C(=O)NCc1ccco1	10961898	DCWKCEDSXIZQDV-GFCCVEGCSA-N	312.394	3.625	0	50	DHAA	
Cc1c(C)n(Cc2cccnc2)c2nc3c(c(N)c12)CCCCC3	12323573	CHZQRZLCUFXREZ-UHFFFAOYSA-N	320.440	3.948	0	50	DHAA	
COc1cccc(N2CCN(C[C@@H](C)c3ccccc3)CC2)c1	12383495	BCWDVVXLIHDBGJ-QGZVFWFLSA-N	310.441	3.621	0	50	DHAA	
Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(F)cc2F)c1	13710559	XVUGIYLXQCUWEO-GFCCVEGCSA-N	305.324	3.988	0	50	DHAA	
Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CCCO4)cc3)[nH]c2c1	17360217	LAIWVHLQXOQFKD-QGZVFWFLSA-N	321.380	3.656	0	50	DHAA	
CC[C@H](C)[C@H](c1nc(C2CC2)no1)N1Cc2ccccc2C1=O	20386242	QRRFDJUFHASVSF-XHDPSFHLSA-N	311.385	3.690	0	50	DHAA	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc2nsnc2c1	30948375	ABHBGCVCHWWODN-UHFFFAOYSA-N	307.737	3.736	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1	36620486	PTQGPPPBIWJVHU-QGZVFWFLSA-N	319.401	3.660	0	50	DHAA	
CC[C@@H](Nc1ncnc2sc(C)c(C)c12)c1nc(C)no1	65410161	NRDMDMLWRGPHSD-SNVBAGLBSA-N	303.391	3.563	0	50	DHAA	
C[C@@H](C1CCN(Cc2ccc(O)c(Cl)c2)CC1)N1CCCC1	72430178	BGSXEPYXWLHMJS-AWEZNQCLSA-N	322.880	3.742	0	50	DHAA	
c1ccc2oc(CN3CCC(CCn4cccn4)CC3)cc2c1	77385294	DQZAAWDRAUZNGK-UHFFFAOYSA-N	309.413	3.932	0	50	DHAA	
CN(Cc1cc[nH]n1)C(=O)c1ccc(-c2ccccc2Cl)o1	91439945	UIXUPXNTLCWXAZ-UHFFFAOYSA-N	315.760	3.595	0	50	DHAA	
O=C1C[C@@H](Nc2ccc3ccccc3c2)C(=O)N1c1ccccc1	100606053	CXLGQRXSQBRXHM-GOSISDBHSA-N	316.360	3.584	0	50	DHAA	
O=C(CCc1cccnc1)OCc1cc2c(Cl)cccc2[nH]1	132093772	LVOCCNGSMSLSNV-UHFFFAOYSA-N	314.772	3.892	0	50	DHAA	
COc1cccc([C@@H]2CCCN2C(=O)c2ccc(Cl)cn2)c1	134536268	XGAGCUWLIPBWKL-INIZCTEOSA-N	316.788	3.721	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)CCc1nc2c(C)cccc2[nH]1	135595378	ZUPOJIOTOGREKD-UHFFFAOYSA-N	324.384	3.616	0	50	DHAA	
Cc1ccc(C[C@H]2CCCN2C(=O)c2cc(C3CC3)on2)cc1	172046924	IQSVPOIJVXLHOF-MRXNPFEDSA-N	310.397	3.708	0	50	DHAA	
O=C(CC(F)(F)F)Nc1ccc(-n2ncc3ccccc32)cc1	182034337	SHGGLGBTMPFKSP-UHFFFAOYSA-N	319.286	3.916	0	50	DHAA	
CC(=O)c1cc(CN2CCC[C@@H](c3ccccc3C)C2)n(C)c1	216382931	RWKYFESFBMWHJP-QGZVFWFLSA-N	310.441	3.916	0	50	DHAA	
O=C(CCCc1nccs1)Nc1ccccc1OC(F)F	225798957	QICJQTULJCPMFP-UHFFFAOYSA-N	312.341	3.706	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@H]21	229949153	KJGGFEKXMLNCIU-JOCBIADPSA-N	321.420	3.870	0	50	DHAA	
Cc1ccc(OCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)c(C)c1	241161317	JZVNBKQLFCHFKC-HSFUPAIVSA-N	313.441	3.623	0	50	DHAA	
COc1ccc2c(c1)sc(=N)n2Cc1cccc2cccnc12	334157746	XLKKCURUKPNNEA-UHFFFAOYSA-N	321.405	3.787	0	50	DHAA	
CC(C)N(CCc1nccs1)C(=O)c1cc[nH]c1C1CCC1	345282071	PWMCPAFNLVDQBR-UHFFFAOYSA-N	317.458	3.832	0	50	DHAA	
CCCn1ccc2cc(NS(=O)(=O)CCC3CC3)ccc21	356033820	GHAGGPHARIIRLK-UHFFFAOYSA-N	306.431	3.593	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)NC[C@H]1CCCC1(F)F	452829033	BBWSDUUYNLRFQX-GFCCVEGCSA-N	321.289	3.800	0	50	DHAA	
CN(C(=O)CCc1ccncn1)[C@H]1CCCC[C@H]1c1ccccc1	667849970	PZQLMRYXSKEVDN-OALUTQOASA-N	323.440	3.594	0	50	DHAA	
CC1(C)C[C@@]1(NC(=O)C1CC2(CSC2)C1)c1ccccc1	869325771	IEDQULZGWAQUBR-GOSISDBHSA-N	301.455	3.571	0	50	DHAA	
Cc1nc(C(=O)NCc2ccco2)c(-c2ccc(F)cc2)s1	888103977	PWGHUFVVMODZKH-UHFFFAOYSA-N	316.357	3.781	0	50	DHAA	
Cc1cc(Cc2nc(Cc3ccc(C(F)(F)F)cc3)no2)no1	904150815	UTTFXSDPEPVIRM-UHFFFAOYSA-N	323.274	3.566	0	50	DHAA	
Cc1ccc(Cc2nc(C(=O)N3CCCSC3)cs2)cc1	1120453329	PMSIMMONYRXWBB-UHFFFAOYSA-N	318.467	3.579	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)NCc2c(C)ccc3ncccc23)n1	1506416501	WLJXYOIBAXJZSQ-OAHLLOKOSA-N	308.429	3.535	0	50	DHAA	
Oc1cccc(-c2nccn2-c2ccc3c(c2)COC3)c1Cl	1772815008	BXSPXWNAVXRPPS-UHFFFAOYSA-N	312.756	3.929	0	50	DHAA	
c1ccc(C2CCN(c3nccc(N4CCCCC4)n3)CC2)cc1	1775997196	XSTZRGCNMYTKHW-UHFFFAOYSA-N	322.456	3.851	0	50	DHAA	
Cc1nccc(-c2cccc(-n3ccnc3-c3cnsc3)c2)n1	1857689323	NLLCMVOKLIBTEE-UHFFFAOYSA-N	319.393	3.761	0	50	DHAA	
Cc1cnc(CNc2ccc(-c3n[nH]c4c3CCCC4)cc2)[nH]1	2325775910	AZTFINKRWZSFIN-UHFFFAOYSA-N	307.401	3.599	0	50	DHAA	
CSc1ccc([C@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)cc1	2325863468	KYGDRKUCHYFMJP-IPYPFGDCSA-N	303.475	3.529	0	50	DHAA	
O[C@H](c1ccc(-c2cc[nH]c3nccc2-3)cc1)c1ccns1	2325873490	IYTBDTGCSGGRIU-MRXNPFEDSA-N	307.378	3.720	0	50	DHAA	
CC(C)(C)C1=NN(C(=O)c2ccccc2)[C@@](O)(C(C)(C)C)C1	276560	LXEPHADHRTZNCT-SFHVURJKSA-N	302.418	3.669	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2ccc(F)cc2)c1C(=O)OC	433844	HWTZWOQJVQJVKN-UHFFFAOYSA-N	321.373	3.797	0	50	DHAA	
O=C(Nc1ccccc1N1CCCC1)C(Cl)(Cl)Cl	465706	ZICLGJGCXWTKPM-UHFFFAOYSA-N	307.608	3.596	0	50	DHAA	
COc1ccccc1OCCCC(=O)Nc1cccc(F)c1	1893003	RYIUFHYVJRTKEG-UHFFFAOYSA-N	303.333	3.632	0	50	DHAA	
O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21	2276110	KGRJPLRFGLMQMV-UHFFFAOYSA-N	306.148	3.723	0	50	DHAA	in-vivo
Cc1cc(C)nc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)n1	2746454	LRAZEGNVWQUBSN-NSHDSACASA-N	321.833	3.866	0	50	DHAA	
O=C(NCCCCc1ccccc1)c1ccc2ccccc2n1	3671375	HMEMVAGCOSVVNE-UHFFFAOYSA-N	304.393	3.988	0	50	DHAA	
C[C@H](NC(=O)/C=C/c1ccccc1)[C@H]1OCCc2ccccc21	4026324	KBEHEPIHIKNOCU-CNWUCQQOSA-N	307.393	3.519	0	50	DHAA	biogenic
Cc1ccc(Cl)c(OC(C)(C)C(=O)NCc2ccncc2)c1	6613452	QZJSTBBRPSJYGD-UHFFFAOYSA-N	318.804	3.517	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2cc(F)ccc2C)C1	6698208	VFNLBAQNDSQIRW-UONOGXRCSA-N	305.349	3.520	0	50	DHAA	
Cc1cc(C)c(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)c1	6698591	RNZCAWLLFCNPGY-UHFFFAOYSA-N	315.320	3.734	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C(C)(C)C)on2)c(C)c1	13331332	YWKLVGKBLJBHQB-CYBMUJFWSA-N	316.401	3.995	0	50	DHAA	
Cc1ccnc(NC(=O)COc2cc(Cl)ccc2Cl)c1	16604978	WKIMNYFFZNFFFS-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
c1[nH]nc(C2CCCCC2)c1CN1CCC[C@@H](N2CCCC2)C1	19837423	NEUFJDXUWYSBKY-GOSISDBHSA-N	316.493	3.518	0	50	DHAA	
Cn1nc(C2CC2)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc21	20536047	RPWCNZGTISSNDJ-UHFFFAOYSA-N	306.291	3.860	0	50	DHAA	
Cc1cccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c1C	38835218	RIVKXDDEOZLKCY-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
CC[C@H](C(=O)N(C/C=C/c1ccccc1)CCO)c1ccccc1	55283546	NWUPJORRMZUEKZ-JTPHSUOKSA-N	323.436	3.715	0	50	DHAA	
C[C@H](c1ccc(-c2ccc3nc[nH]c3c2)cc1)N1CCOCC1	67820782	JBTBLZZDYGINQS-CQSZACIVSA-N	307.397	3.623	0	50	DHAA	
C[C@H](c1ccccn1)N(C)Cc1c[nH]nc1-c1ccc(F)cc1	67967165	FIVODZFYOAIJKP-CYBMUJFWSA-N	310.376	3.804	0	50	DHAA	
CC(C)(C)c1ccc(OCCCCCN2CCOCC2)cc1	71928222	XWPXTSKEXSIFHP-UHFFFAOYSA-N	305.462	3.865	0	50	DHAA	
O=C(c1cccnc1/C=C/c1ccccc1)N1C[C@@H]2CC[C@H]1C2	74481372	XFPQKEKPJNEFOI-IEPXPHTDSA-N	304.393	3.877	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CCC[C@H]2c2ccc(F)cc2)o1	77285783	TVJLTXGXIQWBLD-AWEZNQCLSA-N	302.349	3.662	0	50	DHAA	
CCCc1cc(C(=O)N2CC[C@H](c3ccccc3Cl)C2)[nH]n1	91818855	VPIOOMMZQJDYKR-LBPRGKRZSA-N	317.820	3.645	0	50	DHAA	
C[C@H](C(=O)Nc1ccncc1F)c1ccc(Br)cc1	153628030	SIDKASHNGDDUON-VIFPVBQESA-N	323.165	3.725	0	50	DHAA	
Cc1nnc(-c2ccccc2C(=O)NC2CCC(C)(C)CC2)o1	158693504	FNWCBLOXKFPAPP-UHFFFAOYSA-N	313.401	3.744	0	50	DHAA	
Oc1ccc(Cc2noc(-c3cc(C4CCCC4)no3)n2)cc1	170595960	HSQRQSHRZQFMAB-UHFFFAOYSA-N	311.341	3.679	0	50	DHAA	
Cc1cc(=O)c(C(=O)N2Cc3ccccc3-c3ccccc32)c[nH]1	170647390	BQCQGFWIQXQYLQ-UHFFFAOYSA-N	316.360	3.511	0	50	DHAA	
CCOCc1cc(CN(C)[C@@H](C)c2ccncc2)ccc1OC	183705716	ORZPJJXEOLMPEC-HNNXBMFYSA-N	314.429	3.820	0	50	DHAA	
NC(=O)CCSc1ccccc1N[C@H]1CCCc2occc21	193252593	WBUAEEWDAIQFIG-ZDUSSCGKSA-N	316.426	3.737	0	50	DHAA	
COc1ccnc(CNC(=O)[C@@H](c2ccccc2)C2CCCC2)c1	215275599	VQYPTCPYFNTQRQ-IBGZPJMESA-N	324.424	3.680	0	50	DHAA	
Cc1ncsc1CCC(=O)N(C)CCSc1ccccc1	216399675	KUAOCHHSOBMBML-UHFFFAOYSA-N	320.483	3.635	0	50	DHAA	
NC(=O)c1ccc(CN(Cc2ccncc2)C2CCCCC2)cc1	223290339	ANPWBCWTMWJNAG-UHFFFAOYSA-N	323.440	3.515	0	50	DHAA	
CC(C)(C)c1csc([C@@H]2CN(c3ccc(F)cn3)CCO2)n1	253415424	AZLMLDQMMMZAFK-LBPRGKRZSA-N	321.421	3.553	0	50	DHAA	
Cc1ccc(CC(=O)O[C@@H](C)c2nc3ccccc3s2)cn1	253426111	LXWYCDKAKOROEZ-LBPRGKRZSA-N	312.394	3.847	0	50	DHAA	
O=C1CCCc2occ(C(=O)N3Cc4cccc(Cl)c4C3)c21	295480132	MMOHGXMCNZLBPF-UHFFFAOYSA-N	315.756	3.608	0	50	DHAA	
O=C(c1cscc1-c1ccccc1)N1CCCO[C@@H](CF)C1	412449275	GHULRPIFPJJWDN-AWEZNQCLSA-N	319.401	3.616	0	50	DHAA	
c1ccc([C@H]2CN(Cc3ccnc4ccccc34)CCO2)cc1	534333364	JHDSGSPBPZFQNP-HXUWFJFHSA-N	304.393	3.808	0	50	DHAA	
C[C@H](OC(=O)c1cccc2nn[nH]c12)c1ccc(F)c(Cl)c1	800205263	FQIUNZRADMZVBW-QMMMGPOBSA-N	319.723	3.668	0	50	DHAA	
C[C@@H](Cc1ccsc1)NC(=O)C1(N2CCCC2)CCCCC1	821772442	NQDIVHXZYAQNLL-HNNXBMFYSA-N	320.502	3.594	0	50	DHAA	
O=C(O)c1ccccc1CNC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1	902377683	WWMDYRCLFPCOKI-HZPDHXFCSA-N	323.392	3.585	0	50	DHAA	
C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2cccn2C2CC2)cc1	952983149	OCGBASQMLNIWDV-CYBMUJFWSA-N	323.396	3.591	0	50	DHAA	
CCc1nc(C)c(CN[C@@H]2CC(C)(C)Oc3cc(C)ccc32)[nH]1	952983349	PCUVSJKNZNXQDY-OAHLLOKOSA-N	313.445	3.981	0	50	DHAA	
Cc1cc2cc(NC(=O)[C@H](C)c3ccsc3)ccc2[nH]c1=O	1298351319	AFVXHUHZMIPPDL-LLVKDONJSA-N	312.394	3.640	0	50	DHAA	
O=C(Nc1cnn2c1NCCC2)[C@H](c1ccccc1)C1CCCC1	1506423799	WSVVAICGJSGMLC-QGZVFWFLSA-N	324.428	3.611	0	50	DHAA	
CC(C)[C@H](CNc1ccc(-c2ccccc2)nn1)N1CCCC1	1529115122	YOOOTMVOSYLDQT-SFHVURJKSA-N	310.445	3.676	0	50	DHAA	
CCc1c[nH]c2ncnc(NC[C@H]3C[C@@H]3c3cccc(OC)c3)c12	1775997279	DNGJOVOBFNYJKU-GDBMZVCRSA-N	322.412	3.745	0	50	DHAA	
O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1ccco1	2325760610	JWEATXVGKQTWNL-QGZVFWFLSA-N	306.365	3.734	0	50	DHAA	
Cc1nc(Cl)cc([C@H]2CCCCN2C(=O)OC(C)(C)C)n1	2325904066	SJPTYLAEMSKSDE-GFCCVEGCSA-N	311.813	3.901	0	50	DHAA	
Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl	169042	LRSRCFMICRUHEH-UHFFFAOYSA-N	303.214	3.512	0	50	DHAA	
CN1CCN(C(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)CC1	249800	XVIZHOKTCZRQSB-UHFFFAOYSA-N	316.489	3.669	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)[C@@H](OC)c1ccccc1	328831	DTVUHKBSONUYRD-HNNXBMFYSA-N	305.761	3.675	0	50	DHAA	
CCOc1cc(C(=O)Nc2ccc(OC)cc2)c2ccccc2n1	467848	JKLFKCNTIQHISR-UHFFFAOYSA-N	322.364	3.894	0	50	DHAA	
COc1cc(C=O)ccc1OCCCOc1cc(C)ccc1C	2937496	CNSMKECTWYGRHN-UHFFFAOYSA-N	314.381	3.972	0	50	DHAA	
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(Br)o1	4155438	BBRFGXSLGJVBCQ-UHFFFAOYSA-N	324.218	3.741	0	50	DHAA	
CC(C)CNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	8189105	GSOFRLKGIVKSOA-UHFFFAOYSA-N	302.418	3.591	0	50	DHAA	
Cc1cc(C)c(C(=O)N[C@H]2CCCN(C3CCCCCC3)C2)o1	11999125	LDAPSYCGCLRWGU-INIZCTEOSA-N	318.461	3.813	0	50	DHAA	
COc1ccc(-c2c[n+](-c3ccccc3)c3n2CCS3)cc1	13496538	JTPOILAPENLVRK-UHFFFAOYSA-N	309.414	3.546	0	50	DHAA	
CN1CCN(CCCOc2ccc(Cl)cc2C(C)(C)C)CC1	20118330	LWFIJMODXSLSEM-UHFFFAOYSA-N	324.896	3.654	0	50	DHAA	
Oc1cccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)c1	22078086	NGYJTGSSRUQENM-UXHICEINSA-N	314.473	3.621	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1F	33270575	JMQLVSLWMATXDW-AWEZNQCLSA-N	321.327	3.939	0	50	DHAA	
Clc1ccc(COCc2ccc3c(c2)CNCCO3)cc1	34928815	UOYBQTFLJTXBFV-UHFFFAOYSA-N	303.789	3.539	0	50	DHAA	
CCc1cc([C@@H](C)NCc2c[nH]nc2-c2ccc(F)cc2)on1	55132111	CXESLAPFLBBJSR-LLVKDONJSA-N	314.364	3.617	0	50	DHAA	
CN(Cc1ccsc1)C(=O)c1ccc([C@@H]2CCCO2)s1	67473372	RUHQEWRLHXIULT-LBPRGKRZSA-N	307.440	3.933	0	50	DHAA	
CN1CCN(Cc2cccc3ncccc23)C[C@@H]1c1ccccc1	97743373	VQXSZEWJNNWWDZ-OAQYLSRUSA-N	317.436	3.724	0	50	DHAA	
CCc1nccn1[C@H]1CCCN(Cc2ccc3ccccc3n2)C1	124653053	FTRUTFPPIURCCY-SFHVURJKSA-N	320.440	3.831	0	50	DHAA	
COc1cc(CCN[C@H]2CCC[C@H](C(F)(F)F)C2)ccc1O	129923778	JTVQGSKMFZZMQS-STQMWFEESA-N	317.351	3.654	0	50	DHAA	
C/C(=C\c1cccc(NC(=O)C(F)(F)F)c1)c1cnccn1	180380245	VNIMSMZNOYFCQM-JXMROGBWSA-N	307.275	3.538	0	50	DHAA	
CSc1ccccc1C(=O)N1CCC[C@H]1c1c(C)n[nH]c1C	194372379	IMLQOLXVPZHZFP-AWEZNQCLSA-N	315.442	3.726	0	50	DHAA	
O=C(CCc1ccc(-c2ccccc2)cc1)N[C@H]1C[C@@H]2OCC[C@H]12	220676097	IDFGKQPEHXWEFG-AABGKKOBSA-N	321.420	3.580	0	50	DHAA	
O=C(CC[C@H]1CCNC1)Nc1cccc(Nc2ccccc2)c1	261817969	HPXRZHKQYSBXEV-HNNXBMFYSA-N	309.413	3.758	0	50	DHAA	
Cc1n[nH]c(C)c1NC(=O)C[C@H](c1ccsc1)n1cccc1	263588549	VPJGKZZBIYJQPH-CQSZACIVSA-N	314.414	3.508	0	50	DHAA	
C[C@@H](Nc1ncc(Cl)cn1)c1ccc(NC(=O)C2CC2)cc1	267029636	AUBLDWSLQLAHAA-SNVBAGLBSA-N	316.792	3.652	0	50	DHAA	
Cc1ncccc1CN1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1	352358481	VIJIWZDYYIKPBB-CYBMUJFWSA-N	324.350	3.512	0	50	DHAA	
CC[C@H](CC(F)(F)F)c1nc(Cn2cnc3ccccc32)no1	453040592	RAWHXMRQRCMWJW-SNVBAGLBSA-N	324.306	3.914	0	50	DHAA	
Cc1nc(C)c(C(=O)N[C@H](CC(C)(C)C)c2cccnc2)o1	534574424	FOCAOJCPKGVRPF-CQSZACIVSA-N	301.390	3.594	0	50	DHAA	
Clc1ccc([C@H](NC2CCOCC2)c2cccnc2)cc1	534593342	URSFQGVQIOGLDM-KRWDZBQOSA-N	302.805	3.593	0	50	DHAA	
Cc1cc(C)c(Cc2noc(C[C@@H](C)n3ccnc3)n2)c(C)c1	650530837	MUYPEGJRRLGIHG-OAHLLOKOSA-N	310.401	3.586	0	50	DHAA	
COc1cc(CN[C@@H](c2ccc(F)c(Cl)c2)C2CC2)on1	660676639	LWWMDMUSXBKJGS-OAHLLOKOSA-N	310.756	3.717	0	50	DHAA	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C[C@H]1CC1(C)C	662345331	XLVHYMUWISUYGV-SNVBAGLBSA-N	315.244	3.910	0	50	DHAA	
COc1cccc(C2(NC(=O)Nc3c(C)noc3C)CCC2)c1	665915997	PRVRZECAYUXBOK-UHFFFAOYSA-N	315.373	3.501	0	50	DHAA	
CC(C)(O)Cn1nc(C2CC2)nc1-c1ccc2ccccc2c1	670445426	QVFMXERIZBUIAD-UHFFFAOYSA-N	307.397	3.747	0	50	DHAA	
CN(CCc1ccccn1)Cc1ccc([C@H]2CCCCO2)o1	823709201	GQDPMWFLZWJYQL-QGZVFWFLSA-N	300.402	3.591	0	50	DHAA	
Cc1cc(NC[C@H](O)c2cccc3ccccc23)nc(C2CC2)n1	853807398	WATBZDZFPBEHNS-SFHVURJKSA-N	319.408	3.961	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)[C@@H]1CCc2n[nH]cc2[C@H]1C	906343489	ZIBLTSLTPHTSGJ-GMBSWORKSA-N	323.440	3.748	0	50	DHAA	
CC[C@H](C)Oc1ccc(CNC(=O)c2csc(C)n2)cc1	952969984	BXSGPGUOYVWNCN-NSHDSACASA-N	304.415	3.559	0	50	DHAA	
Cc1cc(NC(=O)c2ccccc2)n(-c2nc3ccccc3o2)n1	1615536526	DCQKPKZZRHRJJH-UHFFFAOYSA-N	318.336	3.574	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N[C@H]3CCC[C@@H]3N(C)C)cc2)cc1	1616101652	ONXJFHNBJOSRPU-PMACEKPBSA-N	322.452	3.875	0	50	DHAA	
Cc1ccncc1NC(=O)CCc1nc2cc(Cl)ccc2o1	1875327663	FAKGDIRWFPPEBA-UHFFFAOYSA-N	315.760	3.756	0	50	DHAA	
C[C@]1(OC(=O)c2ccc(-n3ccnc3)cc2)C[C@@H]1c1ccccc1	2325855294	RFLYDXFLLSLQRA-QUCCMNQESA-N	318.376	3.975	0	50	DHAA	
COc1cccc(CNCc2ccc(SC)cc2)c1OC	172171	CDUPTXNAHOCCGC-UHFFFAOYSA-N	303.427	3.716	0	50	DHAA	
Cc1ccc(O)c([C@@H](CC(=O)N2CCCC2)c2ccccc2)c1	215903	OFWXPUJUKXZUFW-KRWDZBQOSA-N	309.409	3.845	0	50	DHAA	
CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O	295487	VLXWNKLNMDQYBE-UHFFFAOYSA-N	319.382	3.559	0	50	DHAA	
CCOc1ccc2c(c1)nc1n2C(=O)[C@@H](c2ccccc2)CS1	457635	AGIWVJPIYDKWOA-CQSZACIVSA-N	324.405	3.965	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1OC	815018	DXRBPXGFRWFDEY-UHFFFAOYSA-N	324.336	3.611	0	50	DHAA	
CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O	1893031	SDMBRCRVFFHJKR-UHFFFAOYSA-N	302.411	3.565	0	50	DHAA	investigational
O=C(O)[C@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1	2042225	NQAUYMDFGPHZSI-FQEVSTJZSA-N	304.345	3.674	0	50	DHAA	
O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)s1	2771779	LUKOJNFGLBAXJP-UHFFFAOYSA-N	322.238	3.533	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1	2849788	MWDPBQIQRDWTIB-UHFFFAOYSA-N	321.785	3.769	0	50	DHAA	
O=C(O)c1ccccc1OC(=O)C12CC3CC(CC(C3)C1)C2	4013277	UHAHLQTZODWDBL-UHFFFAOYSA-N	300.354	3.507	0	50	DHAA	
CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2cccs2)C1	4489511	DQDLEPZVHJFUCX-KGLIPLIRSA-N	305.830	3.930	0	50	DHAA	
C[C@@H](NC(=O)c1ccccc1Cl)c1ccc2c(c1)OCO2	4749714	JGZGPCDVOYBLOT-SNVBAGLBSA-N	303.745	3.560	0	50	DHAA	
O=C(CSc1ncc(-c2ccccc2)nn1)c1ccccc1	4813562	ZPJDRHCPQDOETA-UHFFFAOYSA-N	307.378	3.514	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1	4833222	MFHFYTKJEOSXLM-KMYSJOAASA-N	313.441	3.847	0	50	DHAA	
CCn1cc(C(=O)CSc2nnc(C)s2)c2ccccc21	10480531	FYLXQAPCJQJRHH-UHFFFAOYSA-N	317.439	3.796	0	50	DHAA	
CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1	12381249	LENCXSFROVEIIC-UHFFFAOYSA-N	322.836	3.563	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)n1c(C)nc2ccccc21	13532853	ZFFATQWWZGKBQZ-UHFFFAOYSA-N	300.745	3.695	0	50	DHAA	
Clc1ccccc1CN1CCN(C[C@H]2CC=CCC2)CC1	19788046	WDEUKRRXDADAJJ-INIZCTEOSA-N	304.865	3.814	0	50	DHAA	
CC[C@@H](C)N(Cc1ccncc1)Cc1c2ccccc2nn1C	55393506	QYUAFYSUCWWKFP-OAHLLOKOSA-N	308.429	3.769	0	50	DHAA	
Fc1ccc(-c2nc(C(F)(F)F)c[nH]2)cc1Br	64370247	XVVQJQHYXUOBDH-UHFFFAOYSA-N	309.060	3.997	0	50	DHAA	in-vitro
O=C(Nc1ccccc1C(=O)N1CCCCCC1)C1CCCC1	72437481	YSEXXBVLUVXLKN-UHFFFAOYSA-N	314.429	3.832	0	50	DHAA	
Cc1ccc(CN2CCCC23CCN(c2ccccn2)CC3)o1	72477727	NDKOEIUQRLWHLG-UHFFFAOYSA-N	311.429	3.618	0	50	DHAA	
Cc1ccc2cccc(NC(=O)N(C)C[C@H]3CCCCO3)c2n1	95522722	QKVIKGBQNQJKTG-OAHLLOKOSA-N	313.401	3.576	0	50	DHAA	
CCN(CC)[C@@H]1CCN(C(=O)Nc2ccc(C)cc2Cl)C1	96179597	BTJPRCLRVJRLQG-CYBMUJFWSA-N	309.841	3.596	0	50	DHAA	
O=C(Cc1ccn[nH]1)N[C@H](CC1CCCCC1)c1ccccc1	121684628	GZWJOHAZJMVBAF-GOSISDBHSA-N	311.429	3.780	0	50	DHAA	
Cc1occc1SCc1nc2c(oc3ccccc32)c(=O)[nH]1	131410278	SBCMDXXDZVGYDW-UHFFFAOYSA-N	312.350	3.863	0	50	DHAA	
C[C@@H]1CN(C(=O)NCc2ccn(C3CCCC3)n2)c2ccccc21	152255699	QPYHRNURZCLSHB-CQSZACIVSA-N	324.428	3.832	0	50	DHAA	
CC(C)CCn1cccc1CNCc1cn2ccsc2n1	170634608	BCPVUGBFPUFZPU-UHFFFAOYSA-N	302.447	3.533	0	50	DHAA	
CC(=O)Nc1cccc(CN2C[C@@H](C)Oc3c(F)cccc32)c1	185986560	BIPJSVKVRAIHLA-GFCCVEGCSA-N	314.360	3.572	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2ccc3nsnc3c2)cs1	215147793	FTOFFPYNIIPQFN-UHFFFAOYSA-N	317.439	3.587	0	50	DHAA	
O=C(O)c1ncc(C(F)(F)F)cc1Oc1ccc(F)cc1	225026884	TVQABTSNQRGNSP-UHFFFAOYSA-N	301.195	3.730	0	50	DHAA	
Cc1cc(-c2noc([C@@H](C)Cc3c(C)nn(C)c3C)n2)c(C)o1	278073400	WXJQFNCPGUUCSM-VIFPVBQESA-N	314.389	3.643	0	50	DHAA	
CCN(CC)[C@H]1CCN(c2nc(-c3ccccc3)cs2)C1	301605109	MEUREUNDHNGDRB-HNNXBMFYSA-N	301.459	3.731	0	50	DHAA	
Cc1ccc(CN[C@H]2c3ccccc3CC23CCOCC3)nc1	353071534	KFPHNDOZIGPHTD-IBGZPJMESA-N	308.425	3.574	0	50	DHAA	
Cc1ccccc1[C@H]1CN(C(=O)[C@@H]2CCCC(F)(F)C2)CCO1	374353444	UYWXLZJLTQCETB-GDBMZVCRSA-N	323.383	3.720	0	50	DHAA	
CCc1ccc2occ(C(=O)N[C@@H]3C[C@@H](C)n4ccnc43)c2c1	456414522	IQNAHXVOUILFKP-IAQYHMDHSA-N	309.369	3.628	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ncccc1C(=O)C(F)(F)C(F)F	725346632	OXUFQXMSQCBXOM-UHFFFAOYSA-N	322.258	3.512	0	50	DHAA	
CCC[C@H]1CCc2ccccc2N1C(=O)COCc1cccnc1	808548422	KMDSBASLCQMYBG-SFHVURJKSA-N	324.424	3.746	0	50	DHAA	
C=CC(=O)N(C)CC(=O)Nc1c(C(C)C)cccc1C(C)C	858677967	DTBNEYAJKSYPJV-UHFFFAOYSA-N	302.418	3.516	0	50	DHAA	
CC[C@@H]1C=C[C@H](N[C@@H](c2nccn2CC)C2CCOCC2)CC1	1616035062	QBAZTZFCBRFLOS-BPQIPLTHSA-N	317.477	3.705	0	50	DHAA	
COc1ccc(CN2C(=O)C(C)(C)[C@@H]2c2ccsc2)cc1	1772717270	NVJCKUXHYBPEES-HNNXBMFYSA-N	301.411	3.866	0	50	DHAA	
Cc1cccc([C@@H](C)c2nc([C@H]3CCC4(C3)OCCO4)no2)c1	1775998297	VZZAEGPWCCMGQQ-HIFRSBDPSA-N	314.385	3.540	0	50	DHAA	
Cc1cc(C)c(-c2nccn2C2CCOCC2)c(-n2cccn2)c1	1857681034	ZZWUJYJQYSYFDJ-UHFFFAOYSA-N	322.412	3.704	0	50	DHAA	
CCn1cc(Cc2nc(-c3ccccc3)nn2C2CCCC2)cn1	1875347674	CCAPEXRHJHXXHN-UHFFFAOYSA-N	321.428	3.867	0	50	DHAA	
COc1cc(N=c2[nH][nH]c(C)c2-c2ccccc2)cc(OC)c1	2100537289	LTENZMAUUPZSNT-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
CCCc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12	2995137	ZAHFMPUXCLKCER-UHFFFAOYSA-N	308.333	3.965	0	50	DHAA	
O=c1ccc(-c2ccc(Cl)cc2)nn1Cc1cccc(F)c1	5388425	JMWVCPNETAPFCZ-UHFFFAOYSA-N	314.747	3.751	0	50	DHAA	
O=C1Nc2ccccc2/C1=C\c1ccc(Br)cc1	13910221	INAOSTJXLBNFMV-UKTHLTGXSA-N	300.155	3.942	0	50	DHAA	
CC(=O)c1c2c3c(c(Cl)ccc3[nH]c1=O)C(=O)c1ccccc1-2	17820463	YZXZKIPNMFFZIZ-UHFFFAOYSA-N	323.735	3.596	0	50	DHAA	
Cc1cc(OCCCN2CCSC2)nc2c(Cl)cccc12	31601008	CVYRSQBDFRORRD-UHFFFAOYSA-N	322.861	3.972	0	50	DHAA	
CC(C)(C)OC(=O)[C@@H]1CC12C(Cl)(Cl)C2(Cl)Cl	33414728	DXCZUYDOAQRWGN-YFKPBYRVSA-N	306.016	3.696	0	50	DHAA	in-vitro
O[C@@H]1CN(Cc2cccc3[nH]ccc23)CC[C@H]1c1ccc(F)cc1	67641501	GAYVQBNROFWPLP-AZUAARDMSA-N	324.399	3.657	0	50	DHAA	
Cc1ccccc1-c1cccc(C(=O)N[C@@H](C)c2cnn(C)c2)c1	67834227	FSFMAQPAZIYTMS-HNNXBMFYSA-N	319.408	3.887	0	50	DHAA	
c1ccc2c(c1)Cc1cc(-c3nccn3[C@H]3CCNC3)ccc1-2	72429349	UQZXJNFADAITPN-KRWDZBQOSA-N	301.393	3.656	0	50	DHAA	
Cc1ccc(NCCCNC(=O)Nc2ccccc2C2CC2)nc1	96150401	WVAXBKCIOVDKIO-UHFFFAOYSA-N	324.428	3.891	0	50	DHAA	
COc1ccc(CNCc2ccc(Br)c(F)c2)cc1	110386629	IDFUZNKFAJDGGG-UHFFFAOYSA-N	324.193	3.887	0	50	DHAA	
O=C(CCc1cscn1)NC1(c2ccc(F)cc2F)CCC1	179438503	JHBSOXOMXUAQPG-UHFFFAOYSA-N	322.380	3.550	0	50	DHAA	
Cc1nc(CC(C)C)sc1C(=O)NCC(C)(C)C(F)(F)F	225756734	ZJBUXQPVJJHDAG-UHFFFAOYSA-N	322.396	3.968	0	50	DHAA	
O=C(NCc1ccc(F)c(F)c1)c1cc(-c2cccs2)on1	227154921	QUEHHAAFYBIVJX-UHFFFAOYSA-N	320.320	3.611	0	50	DHAA	
C[C@@H](CNC(=O)N1CCC(c2ccncc2)CC1)c1ccccc1	277086891	UWMGYVGEQVWGCU-INIZCTEOSA-N	323.440	3.774	0	50	DHAA	
COc1ccnc(CSCCCC2CCOCC2)c1OC	279881353	UJAMYRLEROCIMZ-UHFFFAOYSA-N	311.447	3.539	0	50	DHAA	
C[C@@H](NC(=O)C[C@H]1C=CCC1)c1nc2ccccc2n1C(F)F	295232029	RXZZTHJMVRIRJH-NEPJUHHUSA-N	319.355	3.965	0	50	DHAA	
Cc1nc2c(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cccc2[nH]1	299780584	BVFSTCGIGDMSQL-BFUOFWGJSA-N	311.429	3.912	0	50	DHAA	
CC(C)(C)[C@H]1CCC[C@@H]1NC(=O)N1CCC(c2ncc[nH]2)CC1	331694064	YABBJKFVTLHCHX-GJZGRUSLSA-N	318.465	3.514	0	50	DHAA	
O[C@@H]1CCCC[C@@H]1N1CCC(c2cccc3cnccc23)CC1	366828924	PLIKCPHTQFNTBE-VQTJNVASSA-N	310.441	3.718	0	50	DHAA	
CCn1nncc1CN[C@H]1CCC[C@H](c2cccc(Cl)c2)C1	418108703	BMUFBVUBOPZGTQ-HOCLYGCPSA-N	318.852	3.767	0	50	DHAA	
Cc1[nH]nc(C(C)C)c1-c1ccc([C@@H](C)N2CCOCC2)cc1	426529264	KEYYTGWRJRVJJP-OAHLLOKOSA-N	313.445	3.902	0	50	DHAA	
Cc1ccc([C@H](C)CN2CCC[C@@H](c3nnc4n3CCC4)C2)cc1	628164266	KBGBCUCNMKJULT-SJLPKXTDSA-N	324.472	3.516	0	50	DHAA	
Cc1cccnc1[C@H](NC(=O)c1c[nH]c2ncccc12)C(C)(C)C	889890465	LDVGYGDCEKPKFW-INIZCTEOSA-N	322.412	3.784	0	50	DHAA	
CN(C)c1nc2cc(N[C@H](c3ccccn3)C3CC3)ccc2o1	903146014	BVEKLXXLOGKYLQ-KRWDZBQOSA-N	308.385	3.852	0	50	DHAA	
CC1(C)CCN(C(=O)Nc2nncs2)C[C@@H]1c1ccccc1	929096360	HUHXLGJNBVYSOT-CYBMUJFWSA-N	316.430	3.586	0	50	DHAA	
Cc1cccc2nc(CN(C)[C@@H](C)Cc3cccc(F)c3)cn12	1460222716	YACRRRUHDGYLOM-HNNXBMFYSA-N	311.404	3.845	0	50	DHAA	
O=C(Nc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1	1635984674	UVJJRHRKUMSVRK-UHFFFAOYSA-N	306.369	3.637	0	50	DHAA	
Cc1ncc(Cl)c(NC[C@@H]2CCN(c3ccc(F)cc3)C2)n1	1704315565	KNHYVQAZNMROTG-LBPRGKRZSA-N	320.799	3.516	0	50	DHAA	
Cc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)nc1	1857691715	ALSUMXYBYUFYQO-FUHWJXTLSA-N	310.445	3.518	0	50	DHAA	
C=CC(=O)N(Cc1cc(C)c2ncccc2c1)[C@H](C)[C@@H]1CCCO1	1875382852	UHSYIZUAOPCHOW-QAPCUYQASA-N	324.424	3.625	0	50	DHAA	
C[C@]1(c2cccc(F)c2)CCN(Cc2cnc3sccn23)C1	2325856189	FETSFEPOCWAKOL-KRWDZBQOSA-N	315.417	3.699	0	50	DHAA	
COc1cc2c(-c3cc(F)c4ccnc(O)c4c3)cn(C)c2cn1	2325862768	HWVDAKNZJCWOKC-UHFFFAOYSA-N	323.327	3.642	0	50	DHAA	
Cc1cc(OCCn2ccc3cnccc3c2=O)ccc1C(C)C	2325865422	BRLZSTLECVVNBU-UHFFFAOYSA-N	322.408	3.907	0	50	DHAA	
CCOc1ccc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)cc1	262075	CSROCOWYGTYDCN-AWNIVKPZSA-N	309.365	3.940	0	50	DHAA	
Cc1cc(NC(=O)Cc2ccccc2)ccc1Br	4603234	HEMCMDSUTUDGDY-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
Cc1nc(N2CCCCCCC2)ncc1[C@@H](C)NCC1CC1	15061980	YIPSBWAGHIEONV-CQSZACIVSA-N	302.466	3.616	0	50	DHAA	
Cc1scc(C(=O)NC2CCN(C)CC2)c1-c1ccccc1	16580608	CNQZROLKWKRFRY-UHFFFAOYSA-N	314.454	3.548	0	50	DHAA	
COc1cccc2c1OC[C@@H](NCc1cc3ccccc3o1)C2	20514795	AZPSQKUNHQZFNF-HNNXBMFYSA-N	309.365	3.535	0	50	DHAA	
O=C(Cn1c([C@H]2CCCO2)nc2ccccc21)Nc1ccccc1	32498009	JEVCBLKGWYGMLT-QGZVFWFLSA-N	321.380	3.527	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2)C1	59740482	WUNINSUEHSCJRX-GFCCVEGCSA-N	322.836	3.563	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)C(=O)c1cccc(F)c1OC	67714551	AQLDUJZXAADLLO-LBPRGKRZSA-N	317.360	3.676	0	50	DHAA	
CC(C)c1cc(C(=O)NCCCn2ccc3ccccc32)no1	77422591	BGXOWQSUNISIKZ-UHFFFAOYSA-N	311.385	3.573	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)[C@@H]1CCc2ccccc21	82108545	IEOLEJMXSKDXDX-HXUWFJFHSA-N	316.404	3.923	0	50	DHAA	
Cc1nn(C(C)(C)C)cc1[C@@H](C)N[C@@H](C)c1cncc(F)c1	120657268	MEIZDGJBJJKLTF-NWDGAFQWSA-N	304.413	3.892	0	50	DHAA	
CC(C)CNC(=O)[C@H](C)N[C@@H](C)c1cccc(C(F)(F)F)c1	151497920	PSSWKDWNGFYSJB-RYUDHWBXSA-N	316.367	3.517	0	50	DHAA	
Cc1nnc(COC(=O)c2cc3ccc(C(C)(C)C)cc3[nH]2)o1	170601017	JAMOMYMGYZLKTB-UHFFFAOYSA-N	313.357	3.514	0	50	DHAA	
CCCn1cc(CN(C)Cc2cccc3cnccc23)c(C)n1	215129586	KOFXPACLXQVVPI-UHFFFAOYSA-N	308.429	3.782	0	50	DHAA	
CC(C)c1ccc(NC(=O)N2CC[C@H]([C@H]3CCOC3)C2)cc1F	242389234	ZVIYJHQOQVXPNK-KBPBESRZSA-N	320.408	3.839	0	50	DHAA	
C[C@@H]1CC[C@@H](C)N(C(=O)c2ccnc(N3CCCC[C@H]3C)c2)C1	252477634	RUDHCSFADAIWGF-BZUAXINKSA-N	315.461	3.721	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCCC[C@H]2CCCC[C@@H]21	252550614	SVJJAVSJOMGZCU-HIFRSBDPSA-N	302.418	3.738	0	50	DHAA	
CCCCC1CCC(C(=O)NCc2ccccc2CN)CC1	315460326	XJIOSDJDOKGPAW-UHFFFAOYSA-N	302.462	3.758	0	50	DHAA	
CC[C@H](NCc1cc(-c2ccccc2)on1)C1CCOCC1	408513192	PSMOGYQKEINAEQ-KRWDZBQOSA-N	300.402	3.636	0	50	DHAA	
Cc1nc2ccc(-c3ccc([C@H](C)N4CCCC4)cc3)cn2n1	426640516	PKWVABPVEJYQMO-AWEZNQCLSA-N	306.413	3.862	0	50	DHAA	
CC[C@@H](NC(=O)N1CC[C@@]2(CCCOC2)C1)c1csc(C)c1	888094422	ZDCLQURXUFNZEC-WBVHZDCISA-N	322.474	3.720	0	50	DHAA	
CCN(c1ccc(Cl)c(F)c1)S(=O)(=O)CCC1CCC1	1663603623	WIZGWTKBCBGZHT-UHFFFAOYSA-N	319.829	3.825	0	50	DHAA	
CC(C)c1coc([C@@H]2CCCN2C(=O)C2Cc3ccccc3C2)n1	1775997042	RZQITCNUCGNPNL-SFHVURJKSA-N	324.424	3.877	0	50	DHAA	
c1ccc(CO[C@H]2C[C@H](n3ccnc3-c3cnsc3)C2)cc1	1857684887	IYDVASBAGBTVGW-WKILWMFISA-N	311.410	3.927	0	50	DHAA	
C[C@@]1(CO)CCCN([C@@H]2CCc3c(Br)cccc32)C1	2325704206	TWJHOKQSAAXUQE-HZPDHXFCSA-N	324.262	3.531	0	50	DHAA	
COc1ccccc1-c1c(C)oc2cc(OC(C)=O)ccc2c1=O	314411	CDJHYMNZHZFNMD-UHFFFAOYSA-N	324.332	3.702	0	50	DHAA	biogenic
Cc1ccccc1-c1nn2c(Cc3ccccc3)nnc2s1	385273	GUBJBTYIZNTVJS-UHFFFAOYSA-N	306.394	3.752	0	50	DHAA	
OCc1ccc(OCc2ccccc2F)c(Br)c1	474236	ZTMSNJYDXBUVJP-UHFFFAOYSA-N	311.150	3.660	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)Cc2nc(NCc3ccco3)ncc21	612426	OSXHGZHXBFCWMZ-AWEZNQCLSA-N	319.364	3.594	0	50	DHAA	
Cc1c(C)n(C(=O)CN2CCc3ccccc32)c2ccccc12	1069710	YYXWDWYENXQRMB-UHFFFAOYSA-N	304.393	3.961	0	50	DHAA	
CC[C@H](C)CNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	2994022	BXRMUOJFVNNURK-VHSXEESVSA-N	304.217	3.923	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)c2cc3ccccc3oc2=O)cc1C	4750265	QDZVIOTYZOQNFK-AWEZNQCLSA-N	321.376	3.901	0	50	DHAA	
O=C(O)c1cccc(OCc2ccc(Br)cc2)c1	7603944	ZARFDOAGBBUOQZ-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CC(C)C(=O)Nc1ccc(NC(=O)CCc2ccccc2)cc1	9230409	ADFGQIGHMJSEAO-UHFFFAOYSA-N	310.397	3.852	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)COC12CC3CC(CC(C3)C1)C2	10434625	JKXCTIFAGZFWSE-UGNPJNSGSA-N	321.505	3.596	0	50	DHAA	
CCc1ncc(CNCc2cccnc2Oc2ccccc2)cn1	12308225	DQQIJEFKXBHYCE-UHFFFAOYSA-N	320.396	3.516	0	50	DHAA	
CC(C)(C)[C@H]1CCc2sc(C(=O)NC[C@@H]3CCCO3)cc2C1	12381384	SCLWJOYIRBYXRX-KBPBESRZSA-N	321.486	3.808	0	50	DHAA	
CC(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1	13947731	PJAGTCVBBVKGJA-UHFFFAOYSA-N	310.806	3.659	0	50	DHAA	
CCc1ccc(OC[C@@H](O)Cn2c(CC)nc3ccccc32)cc1	16903679	VYQPGDQERJMDGI-INIZCTEOSA-N	324.424	3.601	0	50	DHAA	
Cc1ncc(-c2nc3c(cnn3[C@@H](C)c3ccccc3)[nH]2)s1	20909127	NFKJBVYHFKFEBR-JTQLQIEISA-N	309.398	3.801	0	50	DHAA	
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1ccc(Cl)cc1	21791716	WWHNGHJVGBQTKB-AWEZNQCLSA-N	318.808	3.925	0	50	DHAA	
C/C=C(\NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	38356069	MCHXCZMMTWJODE-LILWFEGDSA-N	323.348	3.514	0	50	DHAA	
Cc1ccc(SCCn2cc(-c3cccc(O)c3)nn2)cc1	67743375	YRMOTXCLFRFIQB-UHFFFAOYSA-N	311.410	3.751	0	50	DHAA	
CS[C@@H](C)CCN1CCN(Cc2ccc(Cl)cc2)CC1	72132991	HTIXTNUXTKKTKI-AWEZNQCLSA-N	312.910	3.599	0	50	DHAA	
COc1ccccc1C1CCN(c2ccc3cc[nH]c3n2)CC1	72167745	SDOZJNJROZAQQQ-UHFFFAOYSA-N	307.397	3.956	0	50	DHAA	
CC(C)(O)CCc1ccc(CN2CCOC3(CCCC3)C2)cc1	72409636	OMCVMZZZFMMSCA-UHFFFAOYSA-N	317.473	3.535	0	50	DHAA	
COc1ccnc(CN2CCCCC[C@H]2c2ccco2)c1OC	77504022	YCFRACWKEXTVGA-HNNXBMFYSA-N	316.401	3.809	0	50	DHAA	
Clc1ncnc2c1c(Br)cn2Cc1ccccc1	87489327	AZKTYDCWFGQUGA-UHFFFAOYSA-N	322.593	3.896	0	50	DHAA	in-vitro
Cc1ccc2c(C)c(C(=O)NCCCNc3cccnc3)oc2c1	92077625	WZHFMXKJBPSCDS-UHFFFAOYSA-N	323.396	3.677	0	50	DHAA	
Cc1ccc(-c2noc(-c3ccc(N4CCCC4)nc3)n2)cc1F	109506020	YHWLYNZDRPDASK-UHFFFAOYSA-N	324.359	3.846	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2C(=O)c2[nH]nc3c2CCCC3)c1	132515545	YKYHZXCXHJJGMM-KRWDZBQOSA-N	309.413	3.574	0	50	DHAA	
Cc1ccc(CN[C@@H](C[S@@](C)=O)c2ccccc2)c(C)c1	154709902	YNZWBHUBAITRLX-RXVVDRJESA-N	301.455	3.513	0	50	DHAA	
CCNc1ncc(C(=O)N2CCC[C@@H]2c2cccs2)s1	176997882	DTGLNVNEWBBXHL-SNVBAGLBSA-N	307.444	3.614	0	50	DHAA	
CC[C@@H](NC[C@H](O)c1ccccc1F)c1ccccc1OC	192931421	XGRUIBZHBGRVKO-SJORKVTESA-N	303.377	3.609	0	50	DHAA	
COc1cc(NC(=O)N[C@H](C)c2ccncc2)ccc1Cl	194387516	KVCOGGJPLCPEQQ-SNVBAGLBSA-N	305.765	3.626	0	50	DHAA	
CC[C@@H](C(=O)OC)n1ccc(-c2cccc(-c3cccnc3)c2)n1	200520236	QJUGVKMABNFOIV-SFHVURJKSA-N	321.380	3.736	0	50	DHAA	
CCn1ccc(C(=O)N(Cc2ccc(C)s2)C2CCCC2)n1	216168012	JFSDKBITEHCWBA-UHFFFAOYSA-N	317.458	3.858	0	50	DHAA	
Cc1nc(N[C@H]2CCCc3ccccc32)cc(C2CC(O)C2)n1	223481178	IKNQOWQGTRZOOR-DQPZFDDXSA-N	309.413	3.513	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1	239425857	VJRPJNBJMCEWNR-ICCXJUOJSA-N	311.303	3.631	0	50	DHAA	
Cc1ccc(OCC(=O)N[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)c(C)c1	241161316	JZVNBKQLFCHFKC-DFBDCSAJSA-N	313.441	3.623	0	50	DHAA	
CC[C@H](C)Oc1cccc(NC(=O)N2C[C@H](C)OC[C@H]2C)c1	241930390	UIEOXTPWMKCNPI-RDBSUJKOSA-N	306.406	3.505	0	50	DHAA	
CNc1nc(CN2CCC[C@H]2c2ccccc2OC)cs1	244601912	DUGXGEZKBOOZFC-AWEZNQCLSA-N	303.431	3.531	0	50	DHAA	
CCc1nc(CN2CCCCC[C@@H]2c2cccc(F)c2)no1	252489040	JDXSTSURCJZDIQ-OAHLLOKOSA-N	303.381	3.888	0	50	DHAA	
O=C(Nc1nc(-c2ccc(Cl)s2)cs1)[C@H]1CCOC1	253492842	RILCTKVIFUQOQU-ZETCQYMHSA-N	314.819	3.500	0	50	DHAA	
CC[C@H](c1ccncc1)N(CC)C(=O)c1cc(Cl)cn1C	265836050	RDXIRTYHNAOUHK-CQSZACIVSA-N	305.809	3.687	0	50	DHAA	
CC1(C)CC[C@@H](N2CCC(C(=O)NCc3ccccc3)CC2)C1	347318518	WXWGPXYBDJFGQD-GOSISDBHSA-N	314.473	3.594	0	50	DHAA	
Cc1ccc([C@H](Nc2nc(C)cc(C)n2)c2ccccn2)cc1	369799008	JJAJNLHWFQORFK-SFHVURJKSA-N	304.397	3.998	0	50	DHAA	
Cc1cc(-c2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc(C)n1	426527774	MFHYAZKFVSJMSE-IYBDPMFKSA-N	324.424	3.615	0	50	DHAA	
CCOc1cccc(NC(=O)N2CC[C@H]2c2ccc(F)cc2)n1	930858257	KAMRZXUHPFAWNM-AWEZNQCLSA-N	315.348	3.598	0	50	DHAA	
CCCCSCc1cc(C(=O)Nc2cn(C)nc2C)oc1C	1506429585	VONACDYNDRHWKO-UHFFFAOYSA-N	321.446	3.916	0	50	DHAA	
Cc1ccc2ncc(CN3CCC[C@@H](c4cn[nH]c4)C3)cc2c1	1775984734	VEESDQRNUZWNHA-MRXNPFEDSA-N	306.413	3.646	0	50	DHAA	
CCC1(CNC(=O)c2nc(C)n3c2CCCC3)CCCCC1	1875357356	DEEDPYASJZTICK-UHFFFAOYSA-N	303.450	3.618	0	50	DHAA	
CCCN1CCC[C@@]2(CCCN2Cc2c(C)cccc2C)C1=O	2356167571	SWVGCPVAXYXMHD-HXUWFJFHSA-N	314.473	3.670	0	50	DHAA	
O=C(O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	132470	ZCHHCIRKPBHTTH-UHFFFAOYSA-N	309.409	3.840	0	50	DHAA	
CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)CC(C)C)c1	359624	WIEIOFIFNWIXNN-LLVKDONJSA-N	308.447	3.765	0	50	DHAA	
COc1cc(/C=C/C(=O)O)ccc1OCc1cccc(F)c1	446736	MMQVZKIQSGEHHA-SOFGYWHQSA-N	302.301	3.511	0	50	DHAA	
O=C(O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1	464320	NQIUCXYOCUKXRR-UHFFFAOYSA-N	300.207	3.520	0	50	DHAA	
Cc1cc(NC(=O)c2ccc3c(c2)OCO3)c2ccccc2n1	473661	ADVLQTGZNAYIOV-UHFFFAOYSA-N	306.321	3.524	0	50	DHAA	
O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1	2485525	CWMROLBDDJVRLR-UHFFFAOYSA-N	302.201	3.775	0	50	DHAA	
CCCOc1ccccc1CN1C(=O)C(=O)c2cc(C)ccc21	2845500	VUHVLQHTUTYINP-UHFFFAOYSA-N	309.365	3.513	0	50	DHAA	
CC[C@H](C)NC(=O)c1c(-c2c(F)cccc2Cl)noc1C	3216249	SURQZAZZOZTTBY-QMMMGPOBSA-N	310.756	3.971	0	50	DHAA	
COc1cc(C)ccc1OCC(=O)Nc1cccc(Cl)c1C	3510597	AIWCGPMVSBSTHO-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CC1(C)CC(NC(=O)Cc2cccc3ccccc23)CC(C)(C)N1	4454686	PTWOAUBIVLHBAL-UHFFFAOYSA-N	324.468	3.808	0	50	DHAA	
CN1CCN(c2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1	5699608	QAYGLHSZAFDOJZ-UHFFFAOYSA-N	319.408	3.760	0	50	DHAA	
O=C(N[C@@H]1CCCN(CC2CCCCC2)C1)C1=CCCCC1	12299649	SBGKMQIBZGFMGX-GOSISDBHSA-N	304.478	3.648	0	50	DHAA	
O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CCCC1	12711708	CXWKZOYGNSXIKL-UHFFFAOYSA-N	324.355	3.794	0	50	DHAA	
C[C@@H](Oc1cc(Cl)ccc1Cl)c1n[nH]c(=S)n1C	13320721	XTCWJOGJUGJNQB-ZCFIWIBFSA-N	304.202	3.924	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(Br)c1)c1cccnc1	13331926	MYLARARHUFWMRI-JTQLQIEISA-N	320.190	3.727	0	50	DHAA	
CCOC(=O)c1cnc2c(OC(F)(F)F)cccc2c1Cl	21012412	XDUCCTPHMSLSKV-UHFFFAOYSA-N	319.666	3.964	0	50	DHAA	in-vitro
CCOc1ccc(NC[C@@H](O)COc2ccc(Cl)cc2)cc1	28292808	ARNVJAOOCBMPES-OAHLLOKOSA-N	321.804	3.591	0	50	DHAA	
O=C(NCc1ccc(F)c(F)c1)c1ccc([C@H]2CCCO2)s1	91781610	BESOHEFKJMUDTO-CYBMUJFWSA-N	323.364	3.808	0	50	DHAA	
COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(C)=O)c1	170619963	NPCAMRCFYTUOCG-LJQANCHMSA-N	308.381	3.701	0	50	DHAA	
CC(C)C[C@@H](NC(=O)c1sccc1-c1ccccc1)C(=O)O	236598342	QZCJJMDGHBMTPZ-CQSZACIVSA-N	317.410	3.644	0	50	DHAA	
CC(C)c1nc(CN[C@@H]2[C@H]3CCO[C@H]3C23CCCC3)cs1	240894762	IPPWJIGSPWLOAK-RBSFLKMASA-N	306.475	3.704	0	50	DHAA	
CCC[C@@]1(CO)CCN(Cc2csc(-c3ccsc3)n2)C1	288727738	GJKMUSILBBYLSV-MRXNPFEDSA-N	322.499	3.856	0	50	DHAA	
CC[C@H]1CCC[C@@H](NC[C@@H]2CCN(C)[C@H]2c2cccnc2)C1	328623639	CAFIXMRESVDRQY-KANFNMMFSA-N	301.478	3.633	0	50	DHAA	
CCC[C@@H](C(=O)Nc1ccc(-c2ncc[nH]2)cc1)c1ccccn1	339253457	ILKVDKNRCLPNDX-MRXNPFEDSA-N	320.396	3.994	0	50	DHAA	
CCn1cncc1CN[C@H](C)c1oc2ccc(OC)cc2c1C	417905381	BZYXIDFBBTYCOL-CYBMUJFWSA-N	313.401	3.817	0	50	DHAA	
C[C@H](NC(=O)Nc1cc2c(cn1)CCC2)C1CCC(F)(F)CC1	654103927	KUTXORWCXMPKOR-NSHDSACASA-N	323.387	3.906	0	50	DHAA	
C[C@H](NC1CCN(C(=O)c2cccs2)CC1)C1=CCCCC1	820723412	ZFKBRVSNERFRGG-AWEZNQCLSA-N	318.486	3.831	0	50	DHAA	
CCOc1ccc([C@H](CC)NC(=O)c2cc(C(F)F)[nH]n2)cc1	822656501	WVFCXFCYFCIWPV-LBPRGKRZSA-N	323.343	3.627	0	50	DHAA	
COc1ccccc1-c1noc([C@H](CC(C)C)n2ccnc2)n1	874434740	CBNWDEWPNBFHMP-AWEZNQCLSA-N	312.373	3.577	0	50	DHAA	
C[C@H](O)CCCN[C@@H](c1ccc(Cl)cc1)c1ccccn1	926315274	PKQYJTMXJBBPDS-GUYCJALGSA-N	304.821	3.575	0	50	DHAA	
C[C@H](NCc1ccc2c(c1)ncn2C)c1ccc2ccn(C)c2c1	2325788396	CIMFOFJRFPXRIW-AWEZNQCLSA-N	318.424	3.916	0	50	DHAA	
CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1OCC	265945	AFJOGZDQSBBBQJ-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	
O=C(CSc1nnc(Cc2ccccc2)o1)c1ccccc1	407640	YTUIFEHANRPESR-UHFFFAOYSA-N	310.378	3.635	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1cccc(F)c1	416768	AQUJNKYZBXMLME-UHFFFAOYSA-N	324.311	3.923	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(I)c1	453064	VSALWWRYULQZNW-UHFFFAOYSA-N	317.170	3.666	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl	461365	LDVNRKKOEYMVJE-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)c1cccc(NC(=O)c2ccccc2)c1	463596	RIJIFVSKKHVDAJ-OAHLLOKOSA-N	322.408	3.954	0	50	DHAA	
COc1nc2ccc(C)cc2cc1-c1noc(-c2ccncc2)n1	528876	QVZQPZHAIFPIKH-UHFFFAOYSA-N	318.336	3.664	0	50	DHAA	
CC[C@H](C)NCCOc1ccc(Cl)cc1Br	2823506	BQEULKNBMRWJAB-VIFPVBQESA-N	306.631	3.869	0	50	DHAA	
O=C(O)Cc1ccc2c(c1)[nH]c1ccc(Br)cc12	2999722	UIUNPBLAXOCPDZ-UHFFFAOYSA-N	304.143	3.711	0	50	DHAA	
Cc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1C	4383999	RJGLGHLKMAAESG-UHFFFAOYSA-N	307.382	3.532	0	50	DHAA	
O=C(O)c1ccc(CNCc2c(Cl)cccc2Cl)cc1	4657687	BJVWLUVRXBXCOG-UHFFFAOYSA-N	310.180	3.981	0	50	DHAA	
O=C(OCCN1CCCCC1)c1ccc(Cl)cc1Cl	4692414	ZETYXPLBAIGRQV-UHFFFAOYSA-N	302.201	3.636	0	50	DHAA	
Cc1cc(C)c2c(n1)nn1c(N3CCCCCC3)cc(C)nc21	6764417	AXWYXQUSYHRLRZ-UHFFFAOYSA-N	309.417	3.583	0	50	DHAA	
CC(C)(C)[C@@H]1CCc2sc(C(=O)NC[C@H]3CCCO3)cc2C1	12381385	SCLWJOYIRBYXRX-ZIAGYGMSSA-N	321.486	3.808	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2ccc(C(C)(C)C)cc2)CC1	12382542	CVANRKNCNGAONP-UHFFFAOYSA-N	302.462	3.587	0	50	DHAA	
CC[C@@H](NS(=O)(=O)Cc1ccccc1)c1ccc(Cl)cc1	13330155	OPMNTGAKEZMOKC-MRXNPFEDSA-N	323.845	3.911	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](CCc3ccccc3F)C2)c[nH]1	55099339	VDIBEWOICMCGSD-HNNXBMFYSA-N	301.409	3.702	0	50	DHAA	
Cc1cccc(CN(C(=O)CC[C@H]2CCCN(C)C2)C(C)C)c1	55360664	PZVCJQOUUUHSDH-GOSISDBHSA-N	316.489	3.854	0	50	DHAA	
CN(Cc1csc(-c2cccs2)n1)C(=O)c1cccnc1	72418313	AJRBMOOOBJXBNO-UHFFFAOYSA-N	315.423	3.539	0	50	DHAA	
CCN(CCNc1ccnc(C(F)(F)F)n1)c1cccc(C)c1	91643438	NTNGDYSYEMAAJB-UHFFFAOYSA-N	324.350	3.742	0	50	DHAA	
FC(F)(F)c1ccc(Cl)cc1I	95147667	JVKIDYOAEIQDFD-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	
CCOc1ccc(OCc2csc([C@@H]3CCCO3)n2)cc1	124029087	YOXPFCNEXJKBSC-HNNXBMFYSA-N	305.399	3.972	0	50	DHAA	
COc1ccccc1C1=NN(C(C)=O)[C@H](c2cccc(F)c2)C1	170625897	PJRHNMLOWQMOSU-KRWDZBQOSA-N	312.344	3.532	0	50	DHAA	
C[C@@H]1CCC[C@@H](OCC(=O)N2CCC[C@@]3(CC=CCC3)C2)C1	170626859	FGGWDXDFCWMCID-LMMKCTJWSA-N	305.462	3.931	0	50	DHAA	
COCc1cc(CN[C@H](C)c2ccc3c(c2)CCO3)ccc1F	178483583	HYADFKBMYJSGPH-CYBMUJFWSA-N	315.388	3.758	0	50	DHAA	
Cc1ccc(NC(=O)N2CCC(OCC3CCCC3)CC2)nc1	184251616	IZNSDMGOWOBDIK-UHFFFAOYSA-N	317.433	3.593	0	50	DHAA	
O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)C1CCC1	189763371	LJIXTMMITGHIQJ-UHFFFAOYSA-N	307.806	3.521	0	50	DHAA	
Cc1cccc(C2=CCN(c3ncnc4onc(C)c34)CC2)c1	192519259	YYAZFBLGAOCMMT-UHFFFAOYSA-N	306.369	3.528	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(Oc3ccncc3)c(C)c2)no1	193187037	NBPOZWFVSLULJP-UHFFFAOYSA-N	309.325	3.731	0	50	DHAA	
CCCn1ncc(CN2CCC[C@@H]2c2cccc(OC)c2)c1C	216095035	IIIDPCPVUIVEIO-LJQANCHMSA-N	313.445	3.947	0	50	DHAA	
COc1ccc2c(CC(=O)N[C@@H]3[C@@H](C)CCC[C@H]3C)coc2c1	247972589	VDLDACQEEWBNCD-WURKVNMJSA-N	315.413	3.925	0	50	DHAA	
Cc1ncsc1CN(C)C[C@@H]1CCN(C[C@@H]2CC=CCC2)C1	251483669	DSEKTZPDFWCQFA-SJORKVTESA-N	319.518	3.562	0	50	DHAA	
Cc1ccc(CN(C)C(=O)N[C@H]2CCCc3ccccc32)nc1	252483351	DZKIEQWPAFHXSP-SFHVURJKSA-N	309.413	3.609	0	50	DHAA	
c1ccc(CCCN2C[C@@H]3CC[C@H](C2)CN3Cc2ccoc2)cc1	253595706	HQJJUZQDRQUGEH-CTNGQTDRSA-N	324.468	3.809	0	50	DHAA	
CCN(CC)[C@H]1CCN(c2nc(-c3ccc(F)cc3)cs2)C1	301590322	CVLRXPQEPIKSOH-HNNXBMFYSA-N	319.449	3.870	0	50	DHAA	
C[C@H]1CN(Cc2cc(-c3ccc(Cl)cc3)no2)[C@@H](C)CO1	338409819	NAKODRVBRFAZHD-RYUDHWBXSA-N	306.793	3.604	0	50	DHAA	
O[C@H]1C[C@H](c2ccccc2)N(Cc2cccc3cccnc23)C1	411920384	CELAEBXJLGSYET-RBUKOAKNSA-N	304.393	3.543	0	50	DHAA	
COC(=O)c1ccc(C)c(OCc2ccc(C)c(OC)c2)c1	600859147	OUZUDGATBUOXBD-UHFFFAOYSA-N	300.354	3.678	0	50	DHAA	
C[C@@H](Oc1ccc(NC(=O)CC2=CCCCC2)cc1F)C(=O)O	630258812	SYDJAYLSDYXVPD-LLVKDONJSA-N	321.348	3.507	0	50	DHAA	
CCN(CC)c1ccc(C(=O)N[C@H](C)Cc2ccccc2)cc1	670421136	FQZYZIIYKTWDMG-MRXNPFEDSA-N	310.441	3.894	0	50	DHAA	
Cc1cccc2c1CCN2C(=O)c1ccnc(NC2CCC2)c1	900428427	DMIRXWKRAFEXTM-UHFFFAOYSA-N	307.397	3.557	0	50	DHAA	
Cc1ccc(-c2noc([C@H]3C[C@@H]4CCCCN4C3)n2)c(F)c1	1875274961	GVXYSDZVPOSOQJ-STQMWFEESA-N	301.365	3.526	0	50	DHAA	
Cc1ccccc1Cn1c(-c2ccccc2Cl)noc1=O	1875391656	PZEJGCJEPTZOLL-UHFFFAOYSA-N	300.745	3.513	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccnc1	73492	AELOZOCKXSRLTE-VIFPVBQESA-N	311.168	3.794	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2cccc(Cl)c2)[C@H](C(=O)O)C1	372521	KOTAEYIGZGZJQW-ZIAGYGMSSA-N	307.777	3.726	0	50	DHAA	
COc1cc(C=O)c(Br)cc1OCc1ccccc1	586184	ACUCKKHSILFVIJ-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	in-vitro
O=C(NCc1ccccc1Cl)c1ccc(OC(F)F)cc1	2744152	VSDUTHHFWOHQDD-UHFFFAOYSA-N	311.715	3.871	0	50	DHAA	
CC(C)(C)NCCOCCOc1ccc(Cl)c(Cl)c1	3003638	UOTFDWGQABYYJS-UHFFFAOYSA-N	306.233	3.777	0	50	DHAA	
CCCC(=O)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C	4841396	BNVACLDCEMCEKD-UHFFFAOYSA-N	312.348	3.607	0	50	DHAA	
COc1ccccc1CNC(=O)Nc1cccc(SC)c1	13320719	AWXPLMIHGCTNQU-UHFFFAOYSA-N	302.399	3.739	0	50	DHAA	
CC1=CC[C@](C[C@@H]2CCCO2)(S(=O)(=O)c2ccccc2)CC1	39247187	YYRWTVNJWGKNPB-WMZOPIPTSA-N	320.454	3.898	0	50	DHAA	
CCOC(=O)N1CCC([C@@H](F)c2cccc(Cl)n2)CC1	48564189	AKGAOOHMTODOMG-CYBMUJFWSA-N	300.761	3.614	0	50	DHAA	
CC[C@H](C)N1C(=O)c2ccccc2[C@H](C(=O)O)C12CCCCC2	62715967	DDBQDAAACTYCSA-XJKSGUPXSA-N	315.413	3.812	0	50	DHAA	
O=C1CCCN1c1ccc(Br)c(C(F)(F)F)c1	65337220	SSWXPVAQLRIJIR-UHFFFAOYSA-N	308.097	3.595	0	50	DHAA	in-vitro
COc1ccc2c(c1)C[C@H](NCc1cc(CC(C)C)on1)CC2	67679280	GJOOEMMXCRXPFV-MRXNPFEDSA-N	314.429	3.529	0	50	DHAA	
CCOc1ccc(-c2ccnc(CCC(C)C)n2)cc1C(=O)O	71614107	VSUZCXYRPKXYIX-UHFFFAOYSA-N	314.385	3.829	0	50	DHAA	
c1ccc([C@H]2CCCCN2Cc2ccc3c(c2)OCCO3)nc1	72133860	IUUYFEQOCHRDMG-QGZVFWFLSA-N	310.397	3.580	0	50	DHAA	
Cc1nc(CC(=O)N2CCCC[C@H]2c2cccc(F)c2)cs1	77457264	QRJDQAAPDBCZFI-INIZCTEOSA-N	318.417	3.887	0	50	DHAA	
CC(C)n1ccnc1[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1	95379725	IMKXKEFCRBCWKW-GFCCVEGCSA-N	317.355	3.513	0	50	DHAA	
Cc1cc(C)c2c(Cc3nc([C@H]4CCOC4)no3)coc2c1C	96152301	OTVLDITXKWKBRU-ZDUSSCGKSA-N	312.369	3.836	0	50	DHAA	
O=C(c1ccc(O)cc1O)N1C[C@@H]2CCCC[C@@]21c1ccccc1	127989367	NJDISOVXOLCZHS-MGPUTAFESA-N	323.392	3.639	0	50	DHAA	
O=C(Nc1ccccc1-c1ccccc1)N1CC[C@]2(CCOC2)C1	164558340	ILKKLZJKPOREPD-FQEVSTJZSA-N	322.408	3.998	0	50	DHAA	
COc1cccc2cc(/C=C/c3ncc(C(=O)O)s3)oc12	169975219	MNYDQOIKNWXUSI-AATRIKPKSA-N	301.323	3.767	0	50	DHAA	
Cc1cc2cc(CN[C@H](Cc3ccccc3)C(=O)O)oc2cc1C	170090813	LBUYTUSYMAQIKM-GOSISDBHSA-N	323.392	3.835	0	50	DHAA	
C[C@H]1CCC[C@@H](CCNC(=O)Nn2cnc3ccccc32)C1	170627499	RSDHKCILDIFVBU-KBPBESRZSA-N	300.406	3.506	0	50	DHAA	
CC[C@@H](NC(=O)c1cn(C)c2ccccc12)c1cccc(C)n1	222326972	KDOPNIKBOXCTDK-MRXNPFEDSA-N	307.397	3.763	0	50	DHAA	
C1CCC([C@H]2CCCCCN2Cc2nnc3n2CCCC3)CC1	242183894	XCTPMNQVBYSZRR-QGZVFWFLSA-N	316.493	3.939	0	50	DHAA	
CCn1ccc(CN(C)C(=O)N[C@@H](C)CCc2ccccc2)c1	252498155	QVIYDKYRTANLMJ-INIZCTEOSA-N	313.445	3.671	0	50	DHAA	
CC(C)(C)c1csc([C@H]2CN(c3ccc(F)cn3)CCO2)n1	253415421	AZLMLDQMMMZAFK-GFCCVEGCSA-N	321.421	3.553	0	50	DHAA	
C[C@H](NC(=O)CCCc1nccs1)c1ccc(Cl)cc1	282880825	FISWYNOQEVKFPW-NSHDSACASA-N	308.834	3.997	0	50	DHAA	
COc1nc2ccccc2cc1-c1ccc(C(=O)N(C)C)s1	426612515	NAEXFADZGZKRRT-UHFFFAOYSA-N	312.394	3.674	0	50	DHAA	
CCc1cnc(C)nc1-c1ccc(C(=O)N2CC=C[C@@H]2CC)cc1	426652173	YANJWCGEOKDAFM-SFHVURJKSA-N	321.424	3.805	0	50	DHAA	
CC(C)c1nn(C)cc1NC(=O)Cc1cc2ccccc2s1	451599046	WNNXFNJJWOXKAN-UHFFFAOYSA-N	313.426	3.939	0	50	DHAA	
CC(C)C[C@H](NC(=O)Cc1nc2ccccc2o1)c1cccnc1	821003962	GOAKMHZSTLCZSY-INIZCTEOSA-N	323.396	3.669	0	50	DHAA	
Cc1cc(-c2nc(C3CC3)ns2)ccc1O[C@@H]1CCOC1	904752495	DXIJWEPZWXKSNT-CYBMUJFWSA-N	302.399	3.559	0	50	DHAA	
CC(C)(c1nc(-c2ccc(Cl)cc2)cs1)S(C)(=O)=O	928995649	FHSMIXJPGMZTRM-UHFFFAOYSA-N	315.847	3.743	0	50	DHAA	
O=C(NCc1cccc(C(F)F)c1)NC1(C(F)(F)F)CCC1	1330687839	DLTLIEOHNWUWDX-UHFFFAOYSA-N	322.277	3.908	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)NCc2c(C)ccc3ncccc23)n1	1506416498	WLJXYOIBAXJZSQ-HNNXBMFYSA-N	308.429	3.535	0	50	DHAA	
CCc1c(C)noc1NC(=O)CCCc1ccc(OC)cc1	1506421428	JJEHLXMYNLSVCM-UHFFFAOYSA-N	302.374	3.515	0	50	DHAA	
CCc1ccccc1CN(C)[C@@H]1C[C@@H]2C[C@H](N(C)C)C[C@@H]2C1	1704340329	ZYLBESQUFHPWRF-FGYAAKKASA-N	300.490	3.800	0	50	DHAA	
c1cnc2cc(-c3nccn3C[C@H]3CCCCCN3)ccc2c1	1857684612	VCROCBZRKAZQDL-QGZVFWFLSA-N	306.413	3.631	0	50	DHAA	
COc1ccc2c(c1)OC[C@@H](Cn1ccnc1C1CCCC1)C2	1857727700	YGVLJEAUBXHDSP-CQSZACIVSA-N	312.413	3.801	0	50	DHAA	
CC(C)n1cc([C@@H]2C[C@H]2c2nc(CC3CC(F)(F)C3)no2)cn1	2325780411	CPGDWBNMNBDZQF-QWHCGFSZSA-N	322.359	3.706	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)SCc2ccccc2)cc1	379494	UCKVLSVVMTVHHL-CYBMUJFWSA-N	301.411	3.956	0	50	DHAA	
Cc1csc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1	463117	OFGJSLTXZAVLPI-UHFFFAOYSA-N	310.806	3.901	0	50	DHAA	
COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C(C)=O)cc1	613537	PYNTXKFZALEOBX-SFHVURJKSA-N	312.344	3.532	0	50	DHAA	
CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccco1	2869591	LKXBQKNOOWEDNS-UHFFFAOYSA-N	313.382	3.533	0	50	DHAA	
COc1cc(C)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1	3510617	XWGXVSDISOUSDV-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1	6456116	LYTRGAWLJLRTGI-UHFFFAOYSA-N	318.424	3.573	0	50	DHAA	
CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1	6706537	YHJFEDYTGPUFPP-CYBMUJFWSA-N	304.415	3.704	0	50	DHAA	
Cc1nc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)co1	22538192	IGHAHHWJDMQLAL-UHFFFAOYSA-N	304.655	3.908	0	50	DHAA	
Cc1c(NC(=O)c2ccco2)cccc1-c1nc(C2CC2)n[nH]1	65508310	XSAZGSVDSYKVSE-UHFFFAOYSA-N	308.341	3.503	0	50	DHAA	
Cc1ccc2ccccc2c1CN1CCC(N2CCCC2=O)CC1	71613938	LCRKMDQAVSOTGL-UHFFFAOYSA-N	322.452	3.735	0	50	DHAA	
COc1ccc2cc([C@H]3CN(CCCF)CCO3)ccc2c1	71754509	VWNYCEKIJIXOOO-GOSISDBHSA-N	303.377	3.581	0	50	DHAA	
Cc1ccc(N[C@H]2CCCN(Cc3ccc(Cl)cc3)C2)nn1	72422212	ZAVABWAERLXVJB-INIZCTEOSA-N	316.836	3.515	0	50	DHAA	
OC[C@@]1(CC2CC2)CCCN(Cc2ccc(Cl)cc2F)C1	91643557	VYZPAIXURMRJNI-QGZVFWFLSA-N	311.828	3.854	0	50	DHAA	
CN(CCC1CCOCC1)Cc1ccc(C(F)(F)F)cc1	97551323	QPELXXPICQYWOC-UHFFFAOYSA-N	301.352	3.954	0	50	DHAA	
CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@H]3C=CC=C[C@@H]32)C(=O)C1	101022900	PFIATCKNWAZFSM-IXDGSTSKSA-N	322.404	3.848	0	50	DHAA	
C[C@H](c1ccccn1)N(C)C(=O)c1cc(Cl)nc(Cl)c1	121276836	SJYRLWXTTYIDAG-SECBINFHSA-N	310.184	3.617	0	50	DHAA	
C[C@H]1[C@@H](c2ccccc2)OC[C@@H](C)N1Cc1ccc2cn[nH]c2c1	124268053	GCYGBLKMPRUWIV-SIFCLUCFSA-N	321.424	3.913	0	50	DHAA	
O=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCC2(CCC2)C1	158495046	KVHUXTNKKGGHBX-UHFFFAOYSA-N	315.804	3.542	0	50	DHAA	
Nc1nc(-c2ccccc2)c2c(-c3ccc(F)cc3)ccnn12	169681443	ILNGLSWITXNKEV-UHFFFAOYSA-N	304.328	3.785	0	50	DHAA	
COc1ccc(Cl)cc1C[S@@](=O)CCc1cccs1	170610913	DNIRFXUOZOWZDL-IBGZPJMESA-N	314.859	3.902	0	50	DHAA	
CCOc1ccc2oc(-c3ccc(OC)cc3)c(O)c(=O)c2c1	170625844	LSERMUVNPVHGSO-UHFFFAOYSA-N	312.321	3.573	0	50	DHAA	
C[C@H](CNc1ccccc1N1CCC(O)CC1)c1ccccc1	194579336	OUHVAWGWWUKUMP-MRXNPFEDSA-N	310.441	3.863	0	50	DHAA	
O=C(Nc1cc2c(cc1Br)CCC2)c1ccncc1	195209624	GNCHOXSIXJORKR-UHFFFAOYSA-N	317.186	3.585	0	50	DHAA	
COc1ccc(C)cc1C(=O)[C@@H]1C[C@@H](C(=O)O)C(C)(C)[C@H]1C	245238334	KRNMUMVLRVSPQF-SCRDCRAPSA-N	304.386	3.569	0	50	DHAA	
Cc1cc2n[nH]cc2cc1NCc1c[nH]nc1-c1ccccc1	359831254	LJPUQDGZLZYDKI-UHFFFAOYSA-N	303.369	3.874	0	50	DHAA	
CCOc1ncccc1-c1cccc(C(=O)N2CCCCC2)c1	426430650	HZXNHBYETPCFTI-UHFFFAOYSA-N	310.397	3.773	0	50	DHAA	
CCc1ccccc1OCCCCn1cnc2ccccc2c1=O	584904494	LJMPPGKPSJHDSM-UHFFFAOYSA-N	322.408	3.818	0	50	DHAA	
Cc1cc(Cl)ccc1CNC[C@@H]1CCCO[C@H]1c1cc[nH]n1	643819883	ZNNZLKVFSNKLAR-WMLDXEAASA-N	319.836	3.629	0	50	DHAA	
C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)Cc1nc(C(=O)O)co1	652429506	VNHOZSWKBNZUEA-GHMZBOCLSA-N	322.792	3.650	0	50	DHAA	
C[C@H](NCc1ccc(-c2cccc(Cl)c2)o1)c1nncn1C	952972016	AMTFHRVJCBTBFH-NSHDSACASA-N	316.792	3.579	0	50	DHAA	
CC(C)[C@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)c2ccccc21	958621369	SDPROGLFKXYHQA-ACJLOTCBSA-N	319.401	3.635	0	50	DHAA	
Cc1ccc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)nc1	1529162306	YSPXPJMWFZKPJN-VQTJNVASSA-N	308.425	3.742	0	50	DHAA	
CCOc1c(Cl)c(C(=O)O)c(Cl)c(OCC)c1OCC	1776111111	ABXFSGDFAVFWLJ-UHFFFAOYSA-N	323.172	3.888	0	50	DHAA	
COc1ccc(-c2nccn2[C@@H]2CCC[C@H](CO)C2)cc1Cl	1857740717	WGALHJWQIRXJJR-GXTWGEPZSA-N	320.820	3.936	0	50	DHAA	
Cc1ccc(N2CC(Cc3ccccc3)(c3ccccc3)C2)nn1	1875333024	VOWGSKJGSQCYHX-UHFFFAOYSA-N	315.420	3.786	0	50	DHAA	
c1ccc(OCc2nc3ccccc3n2Cc2cnco2)cc1	1875339464	KRLBKTGKMWIJGP-UHFFFAOYSA-N	305.337	3.652	0	50	DHAA	
C[C@@H](Oc1ccc(OCCCCCC(C)(C)C)cc1)C(N)=O	1875356276	NDFDZSHNHBXYSG-CQSZACIVSA-N	307.434	3.925	0	50	DHAA	
CO[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1	39264	BWXAULYITVADCR-OAHLLOKOSA-N	324.207	3.997	0	50	DHAA	
CCOc1ccc(NC(=O)COc2cccc(Cl)c2)cc1	94109	QYFQPIZPWLLJHN-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
O=C(NCc1ccccn1)C1c2ccccc2Oc2ccccc21	182615	KAHMNCIURXLUKR-UHFFFAOYSA-N	316.360	3.636	0	50	DHAA	
CCOC(=O)c1c(N)sc2c1CC[C@@]1(CCOC(C)(C)C1)C2	432795	LWJZAUKJQLOZHD-QGZVFWFLSA-N	323.458	3.571	0	50	DHAA	
O=Cc1ccc(OCc2ccc(F)cc2)c(Br)c1	454478	YSVWEXDJFVACDR-UHFFFAOYSA-N	309.134	3.980	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1	477013	OTMSRPNZUAYNHX-SFHVURJKSA-N	323.392	3.521	0	50	DHAA	
O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1	848974	KGWLVGPROAARKE-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	2165659	USMZNCYKXHVHAM-HZPDHXFCSA-N	301.386	3.635	0	50	DHAA	
COc1cccc(OCCCOc2ccccc2C(C)=O)c1	2985762	RDGJDTLDFNTHFF-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
Cn1c(CSc2nc(O)c3ccccc3n2)nc2ccccc21	4662067	KRWZGTFZFKMZFR-UHFFFAOYSA-N	322.393	3.514	0	50	DHAA	
COc1ccc(OCCCOc2ccc(C)cc2OC)cc1	4702029	OLJSXOZAGAEBIC-UHFFFAOYSA-N	302.370	3.860	0	50	DHAA	
CC(C)/C=C/C(=O)N1CCC[C@H](C(=O)c2ccc(Cl)cc2)C1	12467965	CZSHDKGQHUDJET-RNOHYWCBSA-N	319.832	3.974	0	50	DHAA	
OCC1(Cc2ccccc2)CCN(Cc2cccc(F)c2)CC1	12706388	OZVGYTARDUNCIN-UHFFFAOYSA-N	313.416	3.643	0	50	DHAA	
Cc1ccccc1CN1C(=O)CC[C@H]1CCNCc1ccccc1	14879797	OJAKOFWRBNSKAI-FQEVSTJZSA-N	322.452	3.666	0	50	DHAA	
Cc1cc(NC(=O)C(C)(C)Oc2ccccc2C(C)C)no1	16602266	NSJUHOOWRCNOCJ-UHFFFAOYSA-N	302.374	3.903	0	50	DHAA	
Cc1ccc(NC(=O)c2nnn(-c3ccccc3)c2C(C)C)cc1	16624723	KRQPZVQQSJRZJH-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	19500000	SEZBPXGYGXVRJL-INIZCTEOSA-N	322.452	3.773	0	50	DHAA	
O=C(CC12CC3CC(CC(C3)C1)C2)NCc1cc(C2CC2)[nH]n1	67934313	NOQZVWPLIQOWAQ-UHFFFAOYSA-N	313.445	3.510	0	50	DHAA	
Cc1nccn1[C@@H](C)C(=O)N(Cc1cccc(Cl)c1)C1CC1	67947086	GMTZVFMNIIOCNE-LBPRGKRZSA-N	317.820	3.597	0	50	DHAA	
Cc1cnc(C)c(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)n1	71748444	IZWVJPARUZKXNV-KRWDZBQOSA-N	311.429	3.541	0	50	DHAA	
CCCCn1ccnc1C1CCN(c2ccncc2F)CC1	91745924	NEFIPRHUBZTBPU-UHFFFAOYSA-N	302.397	3.601	0	50	DHAA	
Cc1ccc(OC(F)F)c(CNCc2ccc3c(c2)OCO3)c1	170660141	VTNYFNANZNOOFF-UHFFFAOYSA-N	321.323	3.615	0	50	DHAA	
C[C@H](NC(=O)N[C@H]1CCCOCC1)c1ccc2ccccc2c1	179680539	MOHPIDQQANGCNS-KSSFIOAISA-N	312.413	3.769	0	50	DHAA	
CC[C@@H](Cc1ccccc1)N(C)C(=O)c1ccc(C(=O)O)s1	237024149	UKJOXLDIIDKYMZ-ZDUSSCGKSA-N	317.410	3.540	0	50	DHAA	
Cc1[nH]nc(C(F)F)c1NC(=O)Cc1ccc2c(c1)CCCC2	271271048	LWGJMJNOHARVAA-UHFFFAOYSA-N	319.355	3.716	0	50	DHAA	
C[C@H]1C[C@@H](c2nc(Cc3ccccc3Cl)no2)CCN1C	362312356	JPDIHSSAHXAPHB-AAEUAGOBSA-N	305.809	3.512	0	50	DHAA	
C[C@@H]1CC(C(=O)Nc2cc(Cl)cc(Cl)c2O)C[C@@H](C)O1	408219934	RNIVMTJQSOYSMA-HTQZYQBOSA-N	318.200	3.841	0	50	DHAA	
Cc1ccc2c(C)cc(NC[C@H]3CC(=O)N(C4CC4)C3)nc2c1C	828247864	CWKKBMZHQWIHOC-OAHLLOKOSA-N	323.440	3.583	0	50	DHAA	
CCCc1nc(C)c(CNc2ccc(C(=O)NC)c(Cl)c2)o1	888093180	NVITXRSTACLTKD-UHFFFAOYSA-N	321.808	3.561	0	50	DHAA	
CC(C)[C@H](NC[C@H](O)c1ccccc1F)c1ccc(F)cc1	914572885	ONIYDMSDPCZRSP-ROUUACIJSA-N	305.368	3.985	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3c(C)ccc4ncccc34)C[C@@H]21	1704302802	SXNGYLGCQJJESK-LKUPVBHCSA-N	324.468	3.916	0	50	DHAA	
CCCOc1ccc([C@@H](C)Nc2ncc(F)c(N(C)C)n2)cc1	1772703545	XXDBOZCZSVGBRA-GFCCVEGCSA-N	318.396	3.644	0	50	DHAA	
CCCn1c(CCCNC(=O)OCC(C)C)nc2ccccc21	1772765521	LHZSIVNQSHLTRY-UHFFFAOYSA-N	317.433	3.761	0	50	DHAA	
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)Cc1cnsc1	1875321658	QCDOGEDDLKHGAO-ZDUSSCGKSA-N	300.427	3.513	0	50	DHAA	
COc1cc(Nc2ncccc2[C@H]2CCCN2C)cc(OC)c1	2100545421	URKFOHCMDRFLTM-QGZVFWFLSA-N	313.401	3.609	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)NCc1cccs1	476908	AYKLJFLGDVKSFN-LLVKDONJSA-N	309.818	3.794	0	50	DHAA	
O=C1S[C@@H](Nc2cccc(Cl)c2)C(=O)N1c1ccccc1	1318592	NEUDFFJQFFWAKS-CYBMUJFWSA-N	318.785	3.978	0	50	DHAA	
COc1ccc(NC(=O)c2cc(C)nc3ccccc23)c(OC)c1	2647203	OSNBTDHDJXBTEB-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	
Cc1cc(OCC(=O)C(C)(C)C)c2c3c(c(=O)oc2c1)CCC3	2967885	USMCAVMHXSUONM-UHFFFAOYSA-N	314.381	3.584	0	50	DHAA	
Cc1c(C(=O)Nc2ccc(F)cc2)oc2c1[C@H](O)CC(C)(C)C2	4857575	FYTWBPJRMQGIRH-CYBMUJFWSA-N	317.360	3.985	0	50	DHAA	
Cc1ccc(-n2nnc(-c3nnc(-c4ccco4)o3)c2C)c(C)c1	12274326	YKYRULGDDBQPNH-UHFFFAOYSA-N	321.340	3.503	0	50	DHAA	
Cc1cc(=O)n2c3ccccc3nc2n1Cc1ccccc1Cl	13636979	IOFDFRLKNYBGOJ-UHFFFAOYSA-N	323.783	3.659	0	50	DHAA	
COc1cccc(C[C@H]2C(=O)Nc3ccc(Cl)cc32)c1OC	15017915	VPROLXCHCAYKQB-CYBMUJFWSA-N	317.772	3.636	0	50	DHAA	
COc1cc(C=O)ccc1OC(=O)Nc1ccc(Cl)cc1	19900968	UMKOYTAUSGTYKD-UHFFFAOYSA-N	305.717	3.772	0	50	DHAA	
CC[C@H](C)Cc1nc(C2CCOCC2)nn1Cc1ccccc1	97301401	VBIFLOKDGPKJSZ-HNNXBMFYSA-N	313.445	3.809	0	50	DHAA	
CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]21	100901140	IOAPGVUKUHBJPI-PAYONLEZSA-N	303.361	3.541	0	50	DHAA	
Cc1ccc([C@@H]2COCCN2C(=O)Nc2cscc2C)o1	119888015	BAFNWODKDCMOKD-ZDUSSCGKSA-N	306.387	3.563	0	50	DHAA	
CN(Cc1cccc(F)c1)C(=O)Cc1cn(C)c2ccccc12	123415782	MSHCFKCOZCWUFY-UHFFFAOYSA-N	310.372	3.519	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC([C@H](C(=O)O)c2ccccc2)CC1	147104776	VEUIVJGFCHKBLM-OAHLLOKOSA-N	319.401	3.502	0	50	DHAA	
COC(=O)[C@@H]1C[C@H](C)CCN1Cc1cnc(C2CCCC2)s1	170599905	BFDKRZJDXGFICX-DOMZBBRYSA-N	322.474	3.574	0	50	DHAA	
CO[C@H](C)CNC(=O)c1cc(N[C@@H](C)C(C)C)ccc1Cl	170604402	LUZOTOWJNAHXRT-NEPJUHHUSA-N	312.841	3.561	0	50	DHAA	
CC(C)(C)[C@@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1	241644433	PQRZIIUDGKURFB-QXSJWSMHSA-N	305.393	3.597	0	50	DHAA	
CCOC(=O)N1CCC(Nc2ccc(C3CC3)c(F)c2)CC1	252495244	OOHKAXNBXKZNRD-UHFFFAOYSA-N	306.381	3.736	0	50	DHAA	
C[C@@H](CC(=O)N(Cc1ccncc1)C1CC1)c1ccccc1F	263766395	KZIIEIQPMICGEI-AWEZNQCLSA-N	312.388	3.906	0	50	DHAA	
Cc1nc(C)c(CCN[C@@H](C)c2ccc3c(c2)COC3)s1	361310196	KZSASMWBIIFKKS-NSHDSACASA-N	302.443	3.683	0	50	DHAA	
O=C(NCc1ccco1)N[C@H]1CCCC[C@H]1CC(F)(F)F	454128055	AMNZBWSTFPCAMR-JQWIXIFHSA-N	304.312	3.590	0	50	DHAA	
O=C(C[C@@]12CCCC[C@H]1C2(F)F)N=c1cc[nH]c2ccccc12	622781047	DKAMLFIIJHJRLG-WBVHZDCISA-N	316.351	3.811	0	50	DHAA	
c1cn(C2CC(Nc3ccc4c(c3)CCC3(CCC3)O4)C2)cn1	1875315651	CJHURRXABHRXNU-UHFFFAOYSA-N	309.413	3.946	0	50	DHAA	
Fc1cc(-c2cn(CCCc3ccncc3)nn2)ccc1Cl	2325854455	FEBSSARWSGVJMR-UHFFFAOYSA-N	316.767	3.765	0	50	DHAA	
O=C(COc1ccccc1)Nc1nc2ccc(Cl)cc2s1	48801	QQQRNJFNQJMNSZ-UHFFFAOYSA-N	318.785	3.967	0	50	DHAA	
Cc1ccc(-c2noc(Cn3cc(C=O)c4ccccc43)n2)cc1	120237	TWZXUIGOWBFQGL-UHFFFAOYSA-N	317.348	3.861	0	50	DHAA	
O=c1c(Cl)c(Cl)cnn1-c1ccc(C(F)(F)F)cc1	165759	JPRADYWRQUBOIS-UHFFFAOYSA-N	309.074	3.558	0	50	DHAA	
Cc1ccc(C(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)cc1	486106	CMQKORYZVNPMIX-ICSRJNTNSA-N	320.436	3.752	0	50	DHAA	biogenic
Cc1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c(C)cc1Cl	609174	CTNGSRLNFDOOAO-GHMZBOCLSA-N	315.866	3.623	0	50	DHAA	
CCOC(=O)Cc1ccc(NC(=O)c2ccc(CC)cc2)cc1	4727592	QPEPCXOWHGQMPS-UHFFFAOYSA-N	311.381	3.607	0	50	DHAA	
CCCCOC(=O)NCCCCCCNC(=O)OCCCC	4776541	ILPOVPZIWGHRLX-UHFFFAOYSA-N	316.442	3.599	0	50	DHAA	
O=C(c1ccco1)N1CCC(Nc2ccccc2Cl)CC1	4817061	UZYCODLSZFRTAC-UHFFFAOYSA-N	304.777	3.650	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)NC1CCCCC1	6745066	BUBYTDSMOZRBFS-KRWDZBQOSA-N	318.417	3.699	0	50	DHAA	
O=C(CCC(F)(F)F)N[C@H]1CCCN(C2CCCCCC2)C1	12112357	DDIADLZHNQSJKT-ZDUSSCGKSA-N	320.399	3.632	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCCCC2)cc1	12138587	FVGXVDZXEVMAGM-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
CCCc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccccc1	12274051	MLLRKEUNSBTQBR-UHFFFAOYSA-N	324.359	3.611	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2cccs2)cc1	12404234	MCIDBLBIWBVSIH-LLVKDONJSA-N	302.399	3.529	0	50	DHAA	
O=C(N[C@H]1CCCN(C2CCCCCC2)C1)c1ccsc1	12576326	COBGIMCZKMGGGK-HNNXBMFYSA-N	306.475	3.665	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N(C)[C@H](C)c3ccncn3)oc2c1C	15065271	YKBPUIGZRBVMMT-CQSZACIVSA-N	323.396	3.981	0	50	DHAA	
Brc1nc(-c2ccccc2)nc(-c2ccccc2)n1	16697089	PTPGZCQGDXUUAH-UHFFFAOYSA-N	312.170	3.968	0	50	DHAA	in-vitro
Cc1cc(C)c(OCCNC2CCC(CC(=O)O)CC2)c(C)c1	32587381	MWJCGOGQCCNRDI-UHFFFAOYSA-N	319.445	3.614	0	50	DHAA	
CCOC(=O)c1cc(Br)ccc1OC(F)(F)F	39951706	SLKPMXBBJPIOPB-UHFFFAOYSA-N	313.069	3.524	0	50	DHAA	in-vitro
O=C1CC[C@@]2(CCOC2)CN1C(c1ccccc1)c1ccccc1	91412361	JWJXTDRASXJBOJ-OAQYLSRUSA-N	321.420	3.805	0	50	DHAA	
CCCn1c(C(=O)N[C@@H](C)c2cccnc2)cc2ccccc21	188615686	UFFNGUITQAQUCG-AWEZNQCLSA-N	307.397	3.937	0	50	DHAA	
CCc1nc(C)sc1C(=O)N[C@H](c1cc(C)ccn1)C1CC1	215528576	JMPMRYLOCMQNNA-HNNXBMFYSA-N	315.442	3.598	0	50	DHAA	
CCn1ccc(C(=O)N2CCCC[C@H]2CCc2cccs2)n1	216018801	BZKDYEYCGCGSOA-AWEZNQCLSA-N	317.458	3.592	0	50	DHAA	
O=C([C@H]1CCCC(F)(F)C1)N1CCC(OC2CCCC2)CC1	253397501	YYPMUJPRYJTHPE-ZDUSSCGKSA-N	315.404	3.762	0	50	DHAA	
CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc2ccccc2n1	328599292	RJMUYSITERDFRZ-KRWDZBQOSA-N	321.405	3.994	0	50	DHAA	
CSc1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)nc1	360101292	KEUTUEASXZHFCL-UHFFFAOYSA-N	316.279	3.612	0	50	DHAA	
C[C@]1(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1(F)F	421452832	NHBGCLQXERNTIS-CYBMUJFWSA-N	312.316	3.933	0	50	DHAA	
C[C@@H]1CN(C(=O)c2cccc(-n3cccc3)c2)c2ccccc2O1	599878803	UWAYTJBOBQBDJO-OAHLLOKOSA-N	318.376	3.905	0	50	DHAA	
COC(=O)C(C)(C)CSCc1nnc(-c2ccccc2)s1	601086291	HOSCLEYYRQESQO-UHFFFAOYSA-N	322.455	3.638	0	50	DHAA	
C[C@H](NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1ccc(F)cc1F	624239262	HCAXIUURZFLAHD-NVGCLXPQSA-N	321.371	3.506	0	50	DHAA	
CO[C@@H](C(=O)Nc1ccc(C)nc1)c1ccccc1C(F)(F)F	934960392	OCQKETXOUQPJJG-CQSZACIVSA-N	324.302	3.735	0	50	DHAA	
Cc1cccc(C(=O)N2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)n1	1529158686	JJRMCIFRNGWWAE-MOPGFXCFSA-N	324.424	3.628	0	50	DHAA	
CC[C@H](N[C@@H]1CCCO[C@H]1c1cnn(CC)c1)c1ccccc1	1616038431	GVQVEQZHWAZLLQ-OTWHNJEPSA-N	313.445	3.864	0	50	DHAA	
Cc1ccc2ncnc(N[C@H]3CCCc4sc(C)nc43)c2n1	1857680662	ROUKWNMBJVTEEN-LBPRGKRZSA-N	311.414	3.588	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@@H]3C[N@@]3C3CCC3)cc2)cs1	1875380573	SHEIGTNQMXHSRI-KXBFYZLASA-N	300.427	3.734	0	50	DHAA	
C[C@H](NCc1cccnc1N(C)C)c1cccc2cnccc12	2325773625	CNPISDGXZFBTNT-AWEZNQCLSA-N	306.413	3.547	0	50	DHAA	
CCOC(=O)c1cc(C)sc1NC(=O)/C=C/c1ccccc1	313907	LYIRNWGXRAMBGN-MDZDMXLPSA-N	315.394	3.885	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cccnc2)c1	367318	HFEXHGJZZCQLIJ-UHFFFAOYSA-N	311.385	3.709	0	50	DHAA	
O=C(NCc1ccc(F)cc1)c1ccc(Br)cc1	444224	LSKYGOUULKOLKN-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	
CCOC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1	2485466	XBPJSTMTQLFAII-UHFFFAOYSA-N	316.228	3.769	0	50	DHAA	
COc1cccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)c1	2558461	GOBZLNHFXGYPDR-JTQLQIEISA-N	316.426	3.716	0	50	DHAA	
Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)O)cc2)c1	4593173	MYYNNMQPXISXKN-UHFFFAOYSA-N	313.353	3.899	0	50	DHAA	
COc1c(C)cccc1C(=O)Nc1c(C)ccc2nsnc12	4856928	DRJQSKVOYYLFHC-UHFFFAOYSA-N	313.382	3.569	0	50	DHAA	
CC(=O)c1ccc2nc(C)c(CN3CCC[C@@H](C)C3)c(O)c2c1	8717267	XOAGDZFITAGHIL-GFCCVEGCSA-N	312.413	3.683	0	50	DHAA	
Cc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1	10543205	QJHSZDNVQCSYTB-UHFFFAOYSA-N	323.845	3.560	0	50	DHAA	
Cc1[nH]c2ccc(CNC(=O)CCOc3ccccc3)cc2c1C	12297700	SIOBBTXDAXKIMA-UHFFFAOYSA-N	322.408	3.870	0	50	DHAA	
Cc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1	19360129	LEGQADSDIOYPOS-UHFFFAOYSA-N	319.452	3.794	0	50	DHAA	
O=C(NCC1CCN(Cc2ccc3ccccc3c2)CC1)C1CC1	67641669	DNHOXPYPMNKRON-UHFFFAOYSA-N	322.452	3.578	0	50	DHAA	
Cc1c(Cn2ccnc2-c2ccc(-c3ccco3)cc2)cnn1C	71746177	ABUSBCRMUYYZAJ-UHFFFAOYSA-N	318.380	3.900	0	50	DHAA	
Cc1ccc(C)c(C(=O)N2CCO[C@@H](CCCC(C)C)C2)c1	71760704	UAOIJNKLKWLGHE-KRWDZBQOSA-N	303.446	3.971	0	50	DHAA	
BrC1(Br)[C@H]2Cc3ccccc3C[C@H]21	71786632	RLURYWWTMGBNGD-AOOOYVTPSA-N	302.009	3.517	0	50	DHAA	
Fc1cc(Cl)ccc1CN1CCCN(C2CCCC2)CC1	77538886	PPCJAPZJGWSAQL-UHFFFAOYSA-N	310.844	3.929	0	50	DHAA	
CCN(C(=O)Nc1ccc(-c2ccco2)cc1)C1CCOCC1	96140965	XAPFQEUQGZTORS-UHFFFAOYSA-N	314.385	3.979	0	50	DHAA	
CCc1cc(Cl)ccc1NC(=O)N1CCCCC[C@H]1CO	97819718	CJPFUXUMVJWUMO-AWEZNQCLSA-N	310.825	3.671	0	50	DHAA	
FC(F)c1cccc(NCc2noc(C3CCOCC3)n2)c1	153781858	CWJUZTULRUVEHN-UHFFFAOYSA-N	309.316	3.513	0	50	DHAA	
Cc1ccc(NCc2cccc3ccccc23)cc1-n1cnnn1	237736060	QNQSCXODGQCIFA-UHFFFAOYSA-N	315.380	3.736	0	50	DHAA	
C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)c1ccc(-n2cncn2)cc1	249699574	WVIRFXFANRWNAC-MHJRKFNFSA-N	322.456	3.743	0	50	DHAA	
CCc1ccccc1NC(=O)NC[C@H](c1ccnn1C)C(C)C	252492398	MLABIAWQSDBLGM-HNNXBMFYSA-N	314.433	3.544	0	50	DHAA	
Cc1cc(NC(=O)c2ccoc2Cl)cnc1N1CCCCC1	252503495	VDVJNMJLGTVXIC-UHFFFAOYSA-N	319.792	3.879	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)[C@@H]2C[C@H]2c2cccc3ccccc23)no1	252585791	LDBPIOUJCNUYRR-MZPVMMEZSA-N	321.380	3.512	0	50	DHAA	
Cc1ccccc1Cc1noc(CN2CCCc3occc3C2)n1	288926612	VMQOULYJVAJPCW-UHFFFAOYSA-N	323.396	3.510	0	50	DHAA	
CCN(Cc1nc(-c2cccs2)no1)[C@@H]1CCOC(C)(C)C1	289803133	NCEGUIXDQJYNCU-GFCCVEGCSA-N	321.446	3.578	0	50	DHAA	
O[C@@H]1CCC[C@@H]1CNc1cnc2cc(Cl)c(Cl)cc2n1	302183219	OLODVGVPDVOXNK-AMIZOPFISA-N	312.200	3.510	0	50	DHAA	
CCCc1nc(CN2CCC[C@H](C[C@@H]3CCOC3)C2)cs1	369416419	GPCIPJPHSSZSTL-CABCVRRESA-N	308.491	3.734	0	50	DHAA	
CC(C)(C)[C@H](Cn1ccnc1)NC(=O)c1ccc(Cl)c(F)c1	670447945	XTKRXMLBOMGOFP-AWEZNQCLSA-N	323.799	3.520	0	50	DHAA	
CN(CC1(N2CCCCC2)CCCCC1)C(=O)C1CC=CC1	1506400340	FDTLWAXMBKUVPX-UHFFFAOYSA-N	304.478	3.600	0	50	DHAA	
O=C1CCC[C@@H](c2cccc(N[C@H]3COC4(CCCC4)C3)c2)N1	1875313016	VSXTZWURERQSJF-SJORKVTESA-N	314.429	3.541	0	50	DHAA	
Cc1cn(-c2cccnc2)[nH]c1=NCc1ccc2ccccc2c1	2325732859	JFAUXRXQTWVJOF-UHFFFAOYSA-N	314.392	3.763	0	50	DHAA	
CN(C)CC(C)(C)CNc1ccc(-c2ccnc3[nH]ccc23)cn1	2325870938	VSANGPFOTZMNDS-UHFFFAOYSA-N	323.444	3.625	0	50	DHAA	
O=c1oc(-c2ccccc2Br)nc2ccccc12	70198	RYRROGBSEYPKTN-UHFFFAOYSA-N	302.127	3.618	0	50	DHAA	
O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1	87317	VJFZNWZNGQFKCT-UHFFFAOYSA-N	307.396	3.639	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1Cl	452232	ATEQSDYXOSWESL-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
CC1CCN(C(=O)c2cc(Br)ccc2Cl)CC1	615994	GFJGXMDKEMERHW-UHFFFAOYSA-N	316.626	3.975	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(C(=O)C2CCCCC2)c[nH]1	1396137	JBLRYSAGNHECGY-UHFFFAOYSA-N	310.397	3.708	0	50	DHAA	
CCOC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1	1401652	IXTIONINVUBJLO-UHFFFAOYSA-N	304.349	3.987	0	50	DHAA	
CC(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1	2561978	AQSOQLGNSGOEFM-UHFFFAOYSA-N	310.382	3.907	0	50	DHAA	
C/C=C/c1ccc(OCCCn2nnc3ccccc32)c(OC)c1	4487655	HSXBNHRZDLYDFC-XVNBXDOJSA-N	323.396	3.942	0	50	DHAA	
N=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)S1	5007504	VHHXWTOCMOIJQC-WUXMJOGZSA-N	322.748	3.878	0	50	DHAA	
CCOc1ccc(-c2nonc2NC(=O)c2ccccc2C)cc1	6767572	LJPLSENHYYWOBU-UHFFFAOYSA-N	323.352	3.696	0	50	DHAA	
O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2o1	6941577	RNTWBSNLQXQINB-UHFFFAOYSA-N	304.349	3.887	0	50	DHAA	
COc1ccc(-c2nc3c(cnn3Cc3cccs3)[nH]2)cc1	48297787	JHXHNUQKAGJFRF-UHFFFAOYSA-N	310.382	3.545	0	50	DHAA	
CN1CCC[C@@H](CN(C)C(=O)c2ccccc2-c2ccccc2)C1	67771192	MQDMFVFAOQUSSZ-QGZVFWFLSA-N	322.452	3.767	0	50	DHAA	
CCc1cc(C(=O)N(C)Cc2cc(-c3ccccc3)no2)ccn1	72411944	YVDIWTAKWXZYDF-UHFFFAOYSA-N	321.380	3.571	0	50	DHAA	
O=C(CCCc1ccc(Cl)cc1)N[C@@H](CO)c1ccccc1	77342871	GQIYXGRGEMCNOK-KRWDZBQOSA-N	317.816	3.513	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2[nH]cnc2C)cc1	102593117	SSKDLUUTQOEJOG-BJWYYQGGSA-N	311.429	3.637	0	50	DHAA	
CC(C)CC(=O)N1CCC[C@@H](c2nc(-c3ccccc3)c[nH]2)C1	113217292	WYOWEKDJKYGDOP-MRXNPFEDSA-N	311.429	3.829	0	50	DHAA	
O=C(Nc1cc(F)ccc1F)c1csc([C@H]2CCCO2)n1	153954886	XEBAWKUIQWYUSG-GFCCVEGCSA-N	310.325	3.525	0	50	DHAA	
O=C(Nc1cccc(NC2CCCC2)c1)c1ccnc(C2CC2)n1	170630632	PVECAYVCJXWXGR-UHFFFAOYSA-N	322.412	3.961	0	50	DHAA	
C[C@H]1OCCC[C@@H]1C(=O)Nc1cnccc1-c1cccc(F)c1	189180775	DCIPGPODAJKYEO-DOMZBBRYSA-N	314.360	3.641	0	50	DHAA	
Cc1noc(C(C)(C)NC(=O)Nc2ccc(C3CCC3)cc2)n1	225483741	VBGSEZJYSIVARA-UHFFFAOYSA-N	314.389	3.702	0	50	DHAA	
CCOC(=O)NC1CCC(NCc2sccc2Cl)CC1	225612723	AJBMHWGYYPDCAV-UHFFFAOYSA-N	316.854	3.548	0	50	DHAA	
C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](c1cccnc1)c1ccc(F)cc1F	252497904	HRSYMBFRVYVCBA-XQAQDONZSA-N	316.351	3.564	0	50	DHAA	
Cc1nc(CN[C@@H]2c3ccccc3CC23CCOCC3)cs1	290082464	HBPKBMOGHUSHJE-QGZVFWFLSA-N	314.454	3.635	0	50	DHAA	
CCOc1cccc2[nH]cc(CC(=O)NCCCC(C)(F)F)c12	295661181	VYOAMAMQKSLVDA-UHFFFAOYSA-N	324.371	3.661	0	50	DHAA	
COc1ccc(OC)c(COC(=O)c2sccc2Cl)c1	328591791	KJZSIMOEZJVZPQ-UHFFFAOYSA-N	312.774	3.776	0	50	DHAA	
Cc1nnccc1NC(=O)N1CC[C@@H](CC(C)(C)C)C1(C)C	333750748	JZMWMHHWWVRZFM-ZDUSSCGKSA-N	304.438	3.854	0	50	DHAA	
CCC(CC)C(=O)N1CCCC[C@@H]1c1nnc(C2CCC2)o1	378149460	QSYMBFFYSAGFLZ-CQSZACIVSA-N	305.422	3.827	0	50	DHAA	
COCCNCCOc1ccc(C)cc1-c1ccc(C)c(F)c1	1506405712	DLFKDSXXAINKIZ-UHFFFAOYSA-N	317.404	3.724	0	50	DHAA	
COc1cc(NC(=O)N2CCC[C@@]2(C)c2ccccc2)ccn1	1677416444	RTQAGYUUHAFROF-SFHVURJKSA-N	311.385	3.633	0	50	DHAA	
CN(C)c1nc(NCc2c(Cl)cccc2Cl)ncc1F	1772704705	GSZSHZMNTJWBNW-UHFFFAOYSA-N	315.179	3.601	0	50	DHAA	
O=C(NC[C@H]1CCCc2ccccc21)Nc1ccc2n[nH]cc2c1	1775996444	LKIXCKHKYAPBBA-CQSZACIVSA-N	320.396	3.805	0	50	DHAA	
Cc1cc(CN2CCCC2)cc(-c2cccc(CC(=O)O)c2)c1	1875245868	BJRGRPWJGGCZCL-UHFFFAOYSA-N	309.409	3.885	0	50	DHAA	
COc1cnccc1[C@@H](C)Nc1ccc(N2CCCCC2)nc1	1875285639	URCQYFPYMQOKLX-CQSZACIVSA-N	312.417	3.649	0	50	DHAA	
CC(C)[C@H](C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1	2325805706	INGBJKNQLMXGRH-AWEZNQCLSA-N	307.756	3.647	0	50	DHAA	
C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccc4ccccc4c3)N2C1	2325864512	QPXZQJPLBDGUOH-SPYBWZPUSA-N	307.441	3.961	0	50	DHAA	
O=c1c2ccccc2nc(-c2cccs2)n1-c1ccccn1	84496	RYTBPYNJWZBJPQ-UHFFFAOYSA-N	305.362	3.509	0	50	DHAA	
COc1ccc2c(c1)Sc1ccccc1N2CCN(C)C	114619	PUVZZTMYSZJISL-UHFFFAOYSA-N	300.427	3.860	0	50	DHAA	
Cc1ccc(-c2csc3ncnc(SCC(=O)O)c23)cc1	186234	GTVPGDGHQCDZLA-UHFFFAOYSA-N	316.407	3.843	0	50	DHAA	
O=C(NC(=O)c1ccccc1)Oc1c(Cl)cccc1Cl	291448	UVUYEXHXIKEELC-UHFFFAOYSA-N	310.136	3.922	0	50	DHAA	
CC(=O)c1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1	310292	YYZRXYBGIXILTB-RBUKOAKNSA-N	313.397	3.613	0	50	DHAA	biogenic
Cc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1	474641	GQBGGMWBDNDIJD-VBKFSLOCSA-N	308.406	3.599	0	50	DHAA	
O=C(OCc1ccccc1)c1cnc(Cl)nc1C(F)(F)F	2170136	RJHJVPJLOZDZSJ-UHFFFAOYSA-N	316.666	3.506	0	50	DHAA	
Cc1ccc(C)c(OCCCCn2cnc3ccccc3c2=O)c1	2862954	LWSIBMXNAXTLEV-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
COc1ccc(-c2ccc(CNC[C@H]3CCCO3)o2)cc1Cl	4841706	LZZIUJXMYFZAIZ-CYBMUJFWSA-N	321.804	3.877	0	50	DHAA	
COc1ccc(OC)c(Nc2nc(-c3cccnc3)cs2)c1	5931646	LGYCTGCBRSDVFS-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1	7401162	CXQSNMPZVJAPIR-LLVKDONJSA-N	304.415	3.847	0	50	DHAA	
O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccccn2)C1	12307813	KQVYYZMSXUMVLP-OAHLLOKOSA-N	314.816	3.830	0	50	DHAA	
COCCNC(=O)C[C@@H](c1ccccc1)c1cccc(Cl)c1	12432940	BRTKSCRKKUSZHM-KRWDZBQOSA-N	317.816	3.625	0	50	DHAA	
Cc1cccc(C(=O)N[C@@H]2CCCN(CC3CCCCC3)C2)c1	12703862	ZZCROPYZVOOKJR-LJQANCHMSA-N	314.473	3.770	0	50	DHAA	
CCCn1cc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cn1	13640784	QMTZTDUMAAQLCM-UHFFFAOYSA-N	310.357	3.509	0	50	DHAA	
Fc1ccc(CNc2ccc3c(c2)OCO3)cc1Br	19966349	KCZXSTHSJSSYNB-UHFFFAOYSA-N	324.149	3.929	0	50	DHAA	
O=C(NCc1ccccc1)c1cccnc1NCc1ccccc1	19973463	KSYAEQZNMORJJB-UHFFFAOYSA-N	317.392	3.624	0	50	DHAA	
CSCCCN1CCC(CCC(=O)Nc2ccccc2)CC1	20780337	CBFRQWQPRFOMMR-UHFFFAOYSA-N	320.502	3.870	0	50	DHAA	
COC(=O)c1ccc(N2CC[C@@H](c3ccccc3Cl)C2)nc1	32498419	LMBMFZWBWCWUNP-CYBMUJFWSA-N	316.788	3.516	0	50	DHAA	
O=C(Nc1ccc2[nH]ccc2c1)c1snnc1-c1ccccc1	36359041	UYGAESMFSDUMHP-UHFFFAOYSA-N	320.377	3.939	0	50	DHAA	
Clc1ccccc1[C@@H]1c2[nH]cnc2CCN1Cc1cccnc1	67587833	MNPVEJGRPPHNHH-GOSISDBHSA-N	324.815	3.606	0	50	DHAA	
Fc1ccccc1OC[C@H]1CCCN(Cc2cccnc2)C1	72145806	KZKXPPIPHCSEHZ-INIZCTEOSA-N	300.377	3.512	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)Nc1ccc(OC)cc1C	72156560	PRKLANJZDOVIQU-OAHLLOKOSA-N	320.433	3.817	0	50	DHAA	
CC[C@@H](O)Cn1nc(C2CC2)nc1-c1ccc2oc(C)cc2c1	96140286	VVZSUZYMYZGXJY-OAHLLOKOSA-N	311.385	3.648	0	50	DHAA	
CCCCN(CCCC)C(=O)c1cnc(-c2cnn(C)c2)s1	112168033	WWFRJYAZJQGESG-UHFFFAOYSA-N	320.462	3.586	0	50	DHAA	
c1ccc(COc2ccccc2-c2noc([C@H]3CCOC3)n2)cc1	113720932	UTRPUMXAUGPLLJ-HNNXBMFYSA-N	322.364	3.820	0	50	DHAA	
CCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21	239331197	KHBKTDJNVWPIOM-AHCXZYCDSA-N	307.393	3.643	0	50	DHAA	
CCc1cccc(CC)c1[C@@H](OCCN(C)C)c1ccncc1	252490476	KUPYKINGXANIRA-FQEVSTJZSA-N	312.457	3.874	0	50	DHAA	
COc1ccc2c(c1)CCC[C@@H]2CNC(=O)c1c(C)coc1C	284616102	IUDJQIKPZBPINV-OAHLLOKOSA-N	313.397	3.755	0	50	DHAA	
Cc1ccc(CC2CCN(C(=O)Nc3ccnnc3)CC2)cc1C	297468320	SDDUEFLKLSYBAB-UHFFFAOYSA-N	324.428	3.580	0	50	DHAA	
C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](c1ccc(Cl)cc1)c1cccnc1	369132118	JXSFDPZNESZTHC-OAUYIBNBSA-N	314.816	3.939	0	50	DHAA	
O=C(c1ccc(-c2nc(C3CC3)no2)cc1)N1CCC[C@H]1C1CC1	370245585	YZTDONRJLOCKNU-INIZCTEOSA-N	323.396	3.629	0	50	DHAA	
CC(C)(C)OC(=O)/C=C/c1ccc(Br)cc1F	405945472	XDOQRXYDGYTJKZ-FNORWQNLSA-N	301.155	3.943	0	50	DHAA	
NC(=O)c1cc(-c2ccc(F)c3cccnc23)ccc1Cl	426373881	XNEHIBFZYWKIEK-UHFFFAOYSA-N	300.720	3.793	0	50	DHAA	
CCCc1ccc([C@@H](C)NC(=O)N(C)Cc2ncc(C)[nH]2)cc1	534652441	ADFIMCOXJQFOOC-CQSZACIVSA-N	314.433	3.573	0	50	DHAA	
CCCn1nc(C2CC2)nc1-c1cn2cc(Cl)ccc2n1	670443364	PUNXSKQPDDYXFA-UHFFFAOYSA-N	301.781	3.534	0	50	DHAA	
CCO[C@H](c1nc(-c2cccc(Cl)c2OC)no1)C1CC1	904185827	IKBHBEPEVJOHQZ-LBPRGKRZSA-N	308.765	3.886	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N[C@@H]3C[C@H]4OCC[C@@H]34)c2)cc1	1074614602	AWYZBPUKVWJPOU-IPMKNSEASA-N	307.393	3.569	0	50	DHAA	
CN(CCc1ccccc1F)C(=O)c1ccccc1-n1cccc1	1264963052	IIEWNJDUNVCZKE-UHFFFAOYSA-N	322.383	3.931	0	50	DHAA	
C[C@H](Cc1cccs1)NC1CCN(Cc2ccco2)CC1	1506406850	RTKMOPZDAZJVBK-CQSZACIVSA-N	304.459	3.526	0	50	DHAA	
Cc1ccccc1-c1ccc(C(=O)N2C[C@H]3C[C@@H](O)C[C@H]3C2)cc1	1775983614	OSVDCHIBZLUFLD-REPLKXPHSA-N	321.420	3.505	0	50	DHAA	
c1ccc(Cc2nc(SCc3ccc4nc[nH]c4c3)n[nH]2)cc1	2325824800	QJGUTPRUQCUVHC-UHFFFAOYSA-N	321.409	3.564	0	50	DHAA	
Fc1ccc(-n2ccc(CNCc3ccc4[nH]ccc4c3)n2)cc1	2325856192	FJCOYRZDYOAGGL-UHFFFAOYSA-N	320.371	3.783	0	50	DHAA	
C[C@H](NCc1ccn(-c2ccccc2)n1)c1n[nH]c2ccccc12	2325859540	AGTZQIRIOQCHEP-AWEZNQCLSA-N	317.396	3.599	0	50	DHAA	
Cc1cc(OCC(=O)N2CCc3ccccc32)cc(C)c1Cl	37587	KWVKLCMESKQREV-UHFFFAOYSA-N	315.800	3.925	0	50	DHAA	
COc1ccccc1NC(=O)COc1ccc(Cl)cc1C	61431	FUUMMWOHHXQXAY-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
CCN(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1	426460	UTEZQLWGYKCOER-UHFFFAOYSA-N	315.380	3.974	0	50	DHAA	
Cn1c(SCc2ccccc2Cl)nnc1-c1ccccn1	531303	PYQSTRLVZVBLRH-UHFFFAOYSA-N	316.817	3.823	0	50	DHAA	
CCC(=O)N[C@@H](C)c1nc2ccccc2n1Cc1ccc(C)cc1	572732	KHEHSODCLBXGLU-HNNXBMFYSA-N	321.424	3.980	0	50	DHAA	
CCOc1ccc(S(=O)(=O)N(CC)c2cccc(C)c2)cc1	575893	IJNYDDZEHBTAAS-UHFFFAOYSA-N	319.426	3.609	0	50	DHAA	
O=C(Nc1c(F)cccc1F)c1ccc(Br)cc1	611016	IUXRUCXDFASZFP-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
CCc1cc(=O)oc2cc(OC(=O)c3cccs3)ccc12	859245	KYCQAKQBSUFFJI-UHFFFAOYSA-N	300.335	3.636	0	50	DHAA	
O=C(Oc1ccc(NC(=O)c2ccco2)cc1)c1ccccc1	1075110	ZHLXDBJYNPEQCS-UHFFFAOYSA-N	307.305	3.751	0	50	DHAA	
CC(C)OCCCNC(=S)Nc1ccc(F)c(Cl)c1	2198972	PHYUHSPKKAYPKQ-UHFFFAOYSA-N	304.818	3.581	0	50	DHAA	
CCCCNCCCOc1ccc(C)cc1Br	3002080	ZFKSUSAQDQXBQU-UHFFFAOYSA-N	300.240	3.916	0	50	DHAA	
CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	4724632	FJEUCINYMQBGKL-UHFFFAOYSA-N	310.328	3.855	0	50	DHAA	
CN(C)C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1	4951045	DZMUNXXVKJMSQK-UHFFFAOYSA-N	303.745	3.631	0	50	DHAA	
Cc1c(C(=O)NCc2ccco2)n(C)c2ccc(Cl)cc12	9264124	OJJWTDXLACQEJF-UHFFFAOYSA-N	302.761	3.663	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(Cl)c(C)n2)cc1Cl	10119517	RTPREQLFHQGWFA-UHFFFAOYSA-N	311.168	3.958	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1	12138374	VFFBRHYCWBCFNA-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
O=C(c1cccs1)N1CCO[C@H](CCCc2ccccc2)C1	15074173	WJTUWJUEAIBNPA-MRXNPFEDSA-N	315.438	3.612	0	50	DHAA	
CCNc1nc(Nc2cccc([C@@H](C)O)c2)nc2ccccc12	41147366	PCGDQTXSOGSRNB-GFCCVEGCSA-N	308.385	3.859	0	50	DHAA	
CCOc1ccc(CN(C(=O)c2cncc(C)c2)C2CC2)cc1	55270818	VVQSUPVDJNWWRE-UHFFFAOYSA-N	310.397	3.594	0	50	DHAA	
Cc1ccccc1-c1ccccc1C(=O)NC[C@@H]1CCCN(C)C1	67742159	WTULYTLDLHBBGN-KRWDZBQOSA-N	322.452	3.734	0	50	DHAA	
COc1cc(-c2ccc3nc(N)sc3c2)cc(OC)c1OC	67983445	OXICUJORQUIZPJ-UHFFFAOYSA-N	316.382	3.571	0	50	DHAA	
Cc1ccc(C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2C)cc1	101626533	CCBJOSXASWBFCH-GUYCJALGSA-N	311.356	3.502	0	50	DHAA	
O=C(c1ccco1)N1CCC(c2c[nH]c3cc(F)ccc23)CC1	110970479	BTFCBHVMQHYVSR-UHFFFAOYSA-N	312.344	3.920	0	50	DHAA	
COc1ccc(-c2nnc(-c3ccco3)o2)cc1Br	111860982	IIHUJMANKLEGPH-UHFFFAOYSA-N	321.130	3.768	0	50	DHAA	
CC1=C(C(=O)N(Cc2ccc([C@@H]3C[C@H]3C)o2)C2CC2)CCCO1	119290551	XCBVFEBSMVWKIQ-SJKOYZFVSA-N	315.413	3.978	0	50	DHAA	
Clc1ccc(CN2CCC[C@H](OCc3ccccn3)C2)o1	215815938	GPGBMJNOZLWUSQ-AWEZNQCLSA-N	306.793	3.509	0	50	DHAA	
O=C(c1nc2ccccc2[nH]1)N1CCC[C@H](c2ccccc2)C1	215935253	QXSDBAFHHXYRRO-HNNXBMFYSA-N	305.381	3.583	0	50	DHAA	
Fc1cc(Br)c(S)c(F)c1Br	263622975	COCMOYXWGDYMKR-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CCn1cnc2c(N[C@H](C)c3cccc(Cl)c3)ncnc21	264674481	VFOOVXDSONKLBK-SNVBAGLBSA-N	301.781	3.673	0	50	DHAA	
Cc1cnc(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2)s1	278429298	GRPXIMUYGVEOLR-UHFFFAOYSA-N	322.380	3.750	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(CC(C)C)no1)c1nc(C)c(C)s1	299755378	AVNHNVHVTVCWJJ-CYBMUJFWSA-N	321.446	3.828	0	50	DHAA	
CC(C)(C)c1nnc(NCc2cccc3c2OCCCO3)s1	301762985	MSRURIKBDSSVRM-UHFFFAOYSA-N	319.430	3.609	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H](CC(=O)O)c3ccccc32)c(C)s1	316777164	SYWYVSBFKDLIEC-GFCCVEGCSA-N	315.394	3.584	0	50	DHAA	
CCn1cnc2c(Nc3ccc4nc(C)sc4c3)ncnc21	346613455	YNKPYFLXEQAREB-UHFFFAOYSA-N	310.386	3.508	0	50	DHAA	
O=C(O)[C@H](NCc1ccccc1)c1ccccc1C(F)(F)F	381486787	JKPHVXSURQNOOJ-CQSZACIVSA-N	309.287	3.621	0	50	DHAA	biogenic
CC(C)c1nnc(Cn2c(=O)c(Cl)cc3ccccc32)s1	664071645	YRVCHZPPXFEOOS-UHFFFAOYSA-N	319.817	3.678	0	50	DHAA	
Cc1ccc(N2CCC(N[C@H]3CC[C@H](O)CC3)CC2)cc1Cl	952968357	MPDOKEHKMREHGP-CZIWCDLHSA-N	322.880	3.510	0	50	DHAA	
CN1CCC[C@@H]1CCn1ccnc1-c1coc(-c2ccccc2)n1	1857689929	PFISUTKEAZHMDB-MRXNPFEDSA-N	322.412	3.689	0	50	DHAA	
O=C(c1cccnc1-c1cnc2cc(F)ccc2c1)N1CCCC1	1875245392	XZPWCXKXKDZQRX-UHFFFAOYSA-N	321.355	3.672	0	50	DHAA	
COc1ccnc2c(N[C@@H](C)c3snnc3C)cccc12	1875285440	NJTXSLGEPDDWIJ-VIFPVBQESA-N	300.387	3.576	0	50	DHAA	
C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)c1cnc(Cl)s1	1875311568	FMBKAWODHIPFFU-WCQYABFASA-N	320.845	3.890	0	50	DHAA	
Cc1[nH]nc2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc12	1875316674	AAPFZCTZMOPTSY-UHFFFAOYSA-N	321.167	3.825	0	50	DHAA	
CCc1cc(-c2cccnc2)n(-c2ncnc3ccsc23)n1	1875332429	RMJIGVJUTYBMKB-UHFFFAOYSA-N	307.382	3.501	0	50	DHAA	
CC1(C)C[C@@]1(NC(=O)c1cccc2c1OCCN2)c1ccccc1	2325794356	ZGIDDZPAVZMHLA-HXUWFJFHSA-N	322.408	3.546	0	50	DHAA	
Cc1ccn2c(-c3cccc(CN4CCC[C@@H]4C)c3)nnc2c1	2325858833	CFPIEVSVOYDUSY-HNNXBMFYSA-N	306.413	3.689	0	50	DHAA	
O=C(c1cncc2ncccc12)N1CCC[C@@H]1c1cccc(F)c1	2332237495	UWDCOUJVWOINIS-GOSISDBHSA-N	321.355	3.746	0	50	DHAA	
CC(=O)[C@@H](C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O	98497	WSLAHRRKOQXXSV-LLVKDONJSA-N	312.394	3.583	0	50	DHAA	
O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nccs1	107163	GBIMWUQMRRZGKP-UHFFFAOYSA-N	324.361	3.761	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1cccc(Cl)c1Cl	191391	IENKBVGYKUVPPX-IUCAKERBSA-N	314.168	3.599	0	50	DHAA	
CCC(CC)NC(=O)c1cccc(NC(=O)c2ccccc2)c1	463179	HRRRIJOZCQDMIV-UHFFFAOYSA-N	310.397	3.857	0	50	DHAA	
COc1ccc(CCC(=O)NCc2ccc(Cl)cc2)cc1	475782	RRXJKUMMBJBACY-UHFFFAOYSA-N	303.789	3.598	0	50	DHAA	
CCCSc1nc2ccccc2c(=O)n1Cc1ccccc1	2179067	BBFGMLFQYUPVLG-UHFFFAOYSA-N	310.422	3.947	0	50	DHAA	
COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C)cc3N2)c1	2782691	MJUKBGMCQJNCNH-QWHCGFSZSA-N	311.307	3.860	0	50	DHAA	
CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1	2881617	WJAGHEYNYPDBNE-UHFFFAOYSA-N	313.353	3.847	0	50	DHAA	
COc1ccccc1OCCCn1cc(C=O)c2ccccc21	2994247	VJPMJSGXFOFRBL-UHFFFAOYSA-N	309.365	3.932	0	50	DHAA	
CCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21	6721904	BGRBXELRMMVNBC-AEFFLSMTSA-N	300.446	3.710	0	50	DHAA	biogenic
CCOc1ccc(CNCc2ccc(OC)cc2)cc1OCC	7538529	QVVOUZBFFOKTMF-UHFFFAOYSA-N	315.413	3.782	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@H](CCc2ccc(F)cc2F)C1	15066491	IRMCBKDXTASVRY-CQSZACIVSA-N	319.399	3.841	0	50	DHAA	
O=C1S/C(=C/c2ccccc2O)C(=O)N1Cc1ccccc1	19832972	OYCGZWJFOSECCA-XNTDXEJSSA-N	311.362	3.629	0	50	DHAA	
OC[C@@H]1CCCCN1Cc1ccc(OCc2ccccc2)cc1	23282145	LELGVJCIZLNGLW-IBGZPJMESA-N	311.425	3.612	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(OC)c3ncccc23)c1	28580827	IYFOGFHRNDWJCC-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	
COCCCn1c(C)c(C(=O)O)c(C)c1-c1ccc(OC)cc1	32920085	VTAYNXCWVIIWLT-UHFFFAOYSA-N	317.385	3.515	0	50	DHAA	
Cc1cc(C)c(CN(C)[C@@H](C)c2nccs2)c(C)c1CO	55359267	DLOARPQVMVPZPN-AWEZNQCLSA-N	304.459	3.754	0	50	DHAA	
CC[C@H](Nc1nc(C)nc2c1CCNC2)c1ccc(C)cc1C	67843195	QHYVOPOURXGAGT-KRWDZBQOSA-N	310.445	3.611	0	50	DHAA	
CCCc1nnc2sc([C@H](C)Oc3cc(C)cc(C)c3)nn12	71765302	RNXJDCCROVSQAR-LBPRGKRZSA-N	316.430	3.895	0	50	DHAA	
Cc1noc(C)c1CN1CCCC[C@@H]1CCc1ccc(O)cc1	72144416	QCJIDZPRVXEAGG-QGZVFWFLSA-N	314.429	3.984	0	50	DHAA	
C[C@H](Cc1cncs1)NC(=O)CC12CC3CC(CC(C3)C1)C2	91644650	HEOAOOUIOSXFAB-QLFDAEIZSA-N	318.486	3.797	0	50	DHAA	
CCCc1cnc(C)nc1C[C@H]1COc2c(cccc2OC)C1	95376885	VDCMJAIRQQSZRY-AWEZNQCLSA-N	312.413	3.540	0	50	DHAA	
O=C(c1ccc(O)cc1O)N1C[C@H]2CCCC[C@]21c1ccccc1	127988740	NJDISOVXOLCZHS-QRWLVFNGSA-N	323.392	3.639	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)c1cc(C(C)C)n(C)n1	173460174	AHPNIVOYIIZTIF-HNNXBMFYSA-N	305.466	3.974	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(COC)s1	215103996	QIMUYGCQFLLSSV-AWEZNQCLSA-N	304.415	3.513	0	50	DHAA	
CCCc1occc1C(=O)N1CCC(OC2CCCC2)CC1	241126082	JJIUPDSHTBCRSW-UHFFFAOYSA-N	305.418	3.796	0	50	DHAA	
C[C@H](C(=O)N1[C@H](C)C[C@H](c2ccccc2)[C@H]1C)C1CCOCC1	245624765	CMWDEXZTDJJEQM-OLMMMNRUSA-N	315.457	3.842	0	50	DHAA	
CCn1ncc(C)c1NC(=O)CCCc1ccc(Cl)cc1	618441651	IFQMUVHDCFDMAI-UHFFFAOYSA-N	305.809	3.826	0	50	DHAA	
Cc1cnc(CN2CCC[C@H](c3ccc(Cl)cc3)C2)cn1	670457153	OJNXKSGRPZSLRV-HNNXBMFYSA-N	301.821	3.818	0	50	DHAA	
CO[C@@H]1CCC[C@H](CC(=O)N[C@@H](c2nc(C)cs2)C2CC2)C1	684449780	UKWWRZTWXIWLEM-JGGQBBKZSA-N	322.474	3.614	0	50	DHAA	
CCn1ncc(C)c1NC(=O)[C@H](C)Sc1ccc(C)cc1	1506427000	WDUMKNGHLCCJAQ-ZDUSSCGKSA-N	303.431	3.639	0	50	DHAA	
Cc1cc2nc(Cl)[nH]c(=N[C@@H](C)Cc3ccncc3)c2s1	1875356412	JSMJLHGFPBFTTR-VIFPVBQESA-N	318.833	3.513	0	50	DHAA	
O=C(O[C@@H]1CCC2(COC2)C1)[C@@H]1CCC[C@H]1c1ccccc1	2325799604	LDEOYZSDWHESLS-IXDOHACOSA-N	300.398	3.683	0	50	DHAA	
Fc1c(-c2cnc(-c3ncccn3)cn2)cccc1C(F)F	2325864893	CYXONGVMOZQWTH-UHFFFAOYSA-N	302.259	3.677	0	50	DHAA	
CCOC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1	106414	STCRUCJTAWXLJZ-UHFFFAOYSA-N	311.316	3.689	0	50	DHAA	
COc1ccc(Cc2cnc(NC(=O)c3ccccc3)s2)cc1	130159	LFLHICCUTNSQCA-UHFFFAOYSA-N	324.405	3.995	0	50	DHAA	
CC(C)c1ccc(-n2c(=O)oc3ccc(Cl)cc3c2=O)cc1	196412	BFWVUMCINAATSC-UHFFFAOYSA-N	315.756	3.721	0	50	DHAA	
CCOc1cccc(/C=C2\N=C(c3cccc(F)c3)OC2=O)c1	445854	QTJQXDRDGUTFPS-YBEGLDIGSA-N	311.312	3.569	0	50	DHAA	
CCc1ccc(OCCCOc2c(C=O)cccc2OC)cc1	2875644	LWSRXQVPOWBAHW-UHFFFAOYSA-N	314.381	3.918	0	50	DHAA	
O=C(O)c1ccccc1OCc1cccc(Br)c1	3887687	XXEHDADBNHDAIB-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1	4727281	FTOMPUICJHWIPE-UHFFFAOYSA-N	311.307	3.815	0	50	DHAA	
CCCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1	15356900	QGGAKCNSJDAIHB-UHFFFAOYSA-N	313.397	3.536	0	50	DHAA	
CCCc1oc(-c2ccccc2)cc1C(=O)NC[C@H]1CCCO1	16625351	SCDUIKOCNOZENR-OAHLLOKOSA-N	313.397	3.808	0	50	DHAA	
Clc1nc(Cl)c(Cl)c(N2CCOCC2)c1Cl	25664298	CLAYESCJQCKOCV-UHFFFAOYSA-N	301.988	3.532	0	50	DHAA	
Cc1ccnc(NS(=O)(=O)c2cc(C(C)C)ccc2C)c1	36638862	FSBSYLSUPLSZQN-UHFFFAOYSA-N	304.415	3.623	0	50	DHAA	
Cc1c(NC(=O)N[C@H](C)[C@H]2CCOC2)cccc1C(F)(F)F	135207767	YRUFRHMNIZEBAM-MNOVXSKESA-N	316.323	3.560	0	50	DHAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C	153040958	QHPZQQZOYFAFPO-SHRADXDESA-N	319.489	3.865	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)CCc1cscn1	229819612	VGPDEGWBRPLOEB-CKEIUWERSA-N	314.454	3.869	0	50	DHAA	
C[C@@]12CC[C@@H]3C[C@]1(C(=O)Nc1cccc(Cl)c1)OC[C@]32C	239287370	CQZAMSSVBQSDID-KLWIRTJPSA-N	305.805	3.874	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2F)cc1C	252504520	VJSQKLOLFHGUIJ-UHFFFAOYSA-N	311.353	3.691	0	50	DHAA	
C[C@@H]1C[C@@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1	252570791	XFRDDBXPGZGLHJ-DOMZBBRYSA-N	323.425	3.583	0	50	DHAA	
Cc1cc(CO)oc1C(=O)N[C@H]1CCC(C)(C)c2ccccc21	282949005	HBKBERXBGREMIH-INIZCTEOSA-N	313.397	3.623	0	50	DHAA	
O=C(Nc1ccc(OC2CCCC2)nc1)c1ocnc1C1CC1	288407089	NDNLJDSIKWUBSH-UHFFFAOYSA-N	313.357	3.521	0	50	DHAA	
CCOc1cccc2cc([C@H](C)NC3CCN(OC)CC3)oc12	421877409	LSYWBPUCBFNSAK-ZDUSSCGKSA-N	318.417	3.508	0	50	DHAA	
Cc1c(NC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)cc2nc[nH]c2c1C	426493154	JHJVOIBFJWUYRJ-RDBSUJKOSA-N	310.401	3.513	0	50	DHAA	
CCc1nc(NC(=O)NC[C@H]2CCC3(CCCC3)O2)sc1C	654009670	GJUBLBCHTHZBEW-GFCCVEGCSA-N	323.462	3.627	0	50	DHAA	
CSc1ccc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c1	667576441	MHWVBZZKEGXAAG-CQSZACIVSA-N	313.422	3.744	0	50	DHAA	
CCCn1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cn1	952975544	JGVJGJWZAXXNBH-UHFFFAOYSA-N	315.461	3.516	0	50	DHAA	
CCCc1[nH]ccc1C(=O)N1CC(Cc2ccc(Cl)cc2)C1	1137129610	OXYZLGLSKPKVMP-UHFFFAOYSA-N	316.832	3.935	0	50	DHAA	
CO[C@@H](C)c1nc(C2(Nc3ccc(Cl)cc3)CCC2)no1	1616038599	MKRVMAWVOJWFHD-JTQLQIEISA-N	307.781	3.922	0	50	DHAA	
Cc1nnsc1[C@H](C)Nc1cnn(-c2ccc(F)cc2)c1C	1875284629	BUJJKRCUNNYDSY-VIFPVBQESA-N	317.393	3.653	0	50	DHAA	
c1coc([C@H]2N(c3nccc4cnccc34)CC23CCOCC3)c1	1875404861	YJZYNDATEYFWTE-QGZVFWFLSA-N	321.380	3.581	0	50	DHAA	
Cc1ccc2oc(SC[C@@H]3CCC[C@H](C4CC4)O3)nc2n1	2325793887	KOPHUNXCVDCTJO-QWHCGFSZSA-N	304.415	3.971	0	50	DHAA	
c1ccc(CN2CCN=C2NCc2ccc3ccccc3c2)cc1	2325863372	HALGMBRDKQNPLW-UHFFFAOYSA-N	315.420	3.801	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(c3cc(C)nc4ccccc34)C[C@H]21	2356140097	TUHXUBFKTMNVND-VPWXQRGCSA-N	310.441	3.921	0	50	DHAA	
O=S(=O)(Nc1ccc(Cl)cc1Cl)c1ccccc1	102648	SOFDUICRCUMOJF-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1cc(Cl)ccc1Cl	243217	DYKOTZPQCPXOGA-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
COc1ccc(-c2n[nH]c(=S)n2-c2ccc(OC)cc2)cc1	472326	OJKLXZGCYFEHSY-UHFFFAOYSA-N	313.382	3.614	0	50	DHAA	
COC(=O)[C@H](C(=O)Nc1ccccc1C)C1CCCCCC1	616631	PKMJALMXAFGBKC-INIZCTEOSA-N	303.402	3.693	0	50	DHAA	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc3scnc3c2)c1	618592	PWGKTMAHFLRPIL-UHFFFAOYSA-N	318.423	3.714	0	50	DHAA	
O=C1C[C@H](c2ccccc2)Cc2nc3nc4ccccc4n3cc21	2225228	ZLVJRNOIABYZAW-CQSZACIVSA-N	313.360	3.795	0	50	DHAA	
CCCCSc1nc2sc3c(c2c(=O)n1CC)CCC3	2346422	MTGWHQOKVAECGM-UHFFFAOYSA-N	308.472	3.859	0	50	DHAA	
CCCCOc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1	2882839	BQNLBQYLFWXGRM-UHFFFAOYSA-N	323.389	3.805	0	50	DHAA	
CCc1ccccc1N1C[C@H](c2nc3ccccc3n2C)CC1=O	4384981	UQIOWOFZTAGIII-OAHLLOKOSA-N	319.408	3.656	0	50	DHAA	
CC(C)c1ccccc1NC(=O)[C@H]1CC(=O)N(C2CCCC2)C1	6743596	JCPJDKXGNZSPQW-AWEZNQCLSA-N	314.429	3.540	0	50	DHAA	
CC(C)C(NC(=O)C1CCN(Cc2ccccc2)CC1)C(C)C	12382018	DUXYIOFCVXJRNU-UHFFFAOYSA-N	316.489	3.695	0	50	DHAA	
CCn1ncc(CN[C@H](C)c2cnn(-c3ccccc3)c2C)c1C	12385761	HPIMFHTYNVIJHB-CQSZACIVSA-N	323.444	3.556	0	50	DHAA	
CCOc1ccccc1-c1nc(CN2CCSCC2)c(C)o1	20906035	LGJWKYKLGGMMHB-UHFFFAOYSA-N	318.442	3.598	0	50	DHAA	
CCOC(=O)c1csc(-c2cccc(Br)c2)n1	35635882	DXNNRQNTJYNOPB-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	in-vitro
CCCCN(Cc1sccc1C)C(=O)CC[C@H]1CCOC1=O	55281881	TVNMUCAHNHMDSN-AWEZNQCLSA-N	323.458	3.529	0	50	DHAA	
c1cc([C@@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)n[nH]1	67805642	JQGOYZLPDGQVFP-OAHLLOKOSA-N	313.449	3.560	0	50	DHAA	
Cc1ccccc1-c1nc(CN(C)Cc2cnn(C)c2C)c(C)o1	71315271	XPDOGGMOHOUYTM-UHFFFAOYSA-N	324.428	3.632	0	50	DHAA	
CCc1ccc(CN2CCCN(CC3CC3)[C@H](C(C)C)C2)nc1	71404044	DVURGHNQKDZXNP-FQEVSTJZSA-N	315.505	3.586	0	50	DHAA	
CSCc1ccc(N(C)C[C@@H]2CCCN(C(C)C)C2)nc1	77427247	ATGFWNLBMWHSPQ-INIZCTEOSA-N	307.507	3.501	0	50	DHAA	
COC[C@@H]1CCCN1C(=O)c1cc(Cl)c(C)c(Cl)c1	91725831	BREXHCMKXDXNTC-NSHDSACASA-N	302.201	3.553	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2ccccc2-n2cccn2)co1	97657245	MHSKHRMCCSAQOC-UHFFFAOYSA-N	310.401	3.616	0	50	DHAA	
Cc1cnc(CN2C[C@H](c3cccc(Cl)c3)OC[C@@H]2C)o1	189510647	JSYCSNYMQDMMJP-XHDPSFHLSA-N	306.793	3.598	0	50	DHAA	
COc1ccc(F)c(F)c1CN1CCC[C@@H]1c1nccs1	215631467	JPQFJQWAPXXPBY-GFCCVEGCSA-N	310.369	3.767	0	50	DHAA	
Fc1nc(F)c(F)c(Nc2cnn(-c3ccccc3)c2)c1F	225466536	ICLJSVNEQQNOLQ-UHFFFAOYSA-N	308.238	3.567	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1nc2ccccc2s1	246871700	UXAOLRAOEJTDIM-BNOWGMLFSA-N	316.426	3.514	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(C(=O)c2ccc3sccc3c2)C1	262282370	YULQIVACAYJWTF-LBPRGKRZSA-N	317.410	3.618	0	50	DHAA	
C[C@@H]1[C@@H](Cc2ccccc2)CCN1Cc1ccc(C(=O)O)cc1	263558799	AMPYHXVRKGLNBE-DNVCBOLYSA-N	309.409	3.838	0	50	DHAA	
O=C(Nc1ccccc1N1C[C@H]2CC[C@H]1C2)c1ncoc1C1CC1	294459352	YTKXLJHUZJMRPX-JSGCOSHPSA-N	323.396	3.793	0	50	DHAA	
Cc1c(Cl)cncc1NC(=O)c1noc2c1CCCCC2	295302888	HFELNVLBENWICM-UHFFFAOYSA-N	305.765	3.553	0	50	DHAA	
Cc1nc(N[C@H]2CCCc3sc(Cl)cc32)cc2nncn12	334048315	QTUFAJDAJFTHGN-JTQLQIEISA-N	319.821	3.637	0	50	DHAA	
CCc1nc2c(s1)[C@H](N(C)Cc1ccoc1C(=O)O)CCC2	652431580	BRAKEHYXTNJCHR-GFCCVEGCSA-N	320.414	3.506	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)NC12CC3CC(CC(C3)C1)C2	823054269	FMDYOVGLHFWMKV-YMVOSSCXSA-N	320.477	3.556	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1	1565511775	OUKALXGYNWVDSM-ZBFHGGJFSA-N	323.868	3.698	0	50	DHAA	
CC1(C)C[C@](C)(c2ccccc2)c2cc(F)cc3c2N1C(=O)C3=O	1738810667	NGRGESWBEPIDQL-HXUWFJFHSA-N	323.367	3.843	0	50	DHAA	
O=C(c1cc(O)c2sccc2c1)N1CCc2cc(F)ccc21	1875252683	LISCJQXXQTUZGI-UHFFFAOYSA-N	313.353	3.949	0	50	DHAA	
C=CC(=O)N(Cc1cc(C)c2ncccc2c1)[C@@H](C)[C@H]1CCCO1	1875382851	UHSYIZUAOPCHOW-MAUKXSAKSA-N	324.424	3.625	0	50	DHAA	
C[C@@H]1[C@H](C(=O)N[C@@H](c2ncccn2)C(C)(C)C)[C@H]1c1ccccc1	1875405609	KMNCJYDCASWASR-ORQFMDKSSA-N	323.440	3.730	0	50	DHAA	
O[C@H](Cn1ccnc1)c1cccc(-c2ccsc2Cl)c1	2325879914	LZSFECKLYUWJTQ-CQSZACIVSA-N	304.802	3.999	0	50	DHAA	
CCN(CC)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1	146500	ONDXXZIDUKAMOL-UHFFFAOYSA-N	318.442	3.642	0	50	DHAA	
O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccco1	259946	KWYSQGCNOSOCFT-UHFFFAOYSA-N	315.181	3.713	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	380193	VTFFYPGNGOVKPB-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(CN2CCCCC2)cc1	514977	MCCCVWFADSQLAH-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
O=C(C(c1ccccc1)c1ccccc1)n1nnc2ccccc21	544700	CXIHLNYJACTDIG-UHFFFAOYSA-N	313.360	3.904	0	50	DHAA	
CCc1cccc(CC)c1NS(=O)(=O)Cc1ccccc1	2848491	WYMQXJLBTKATSZ-UHFFFAOYSA-N	303.427	3.753	0	50	DHAA	
CCCCOc1ccccc1NC(=O)OC[C@H]1CCCCN1C	3130186	JHFFPLHBCMXGSF-OAHLLOKOSA-N	320.433	3.898	0	50	DHAA	
Cc1cc(I)ccc1NC(=O)C(C)(C)C	4841989	XZHMDCWGDFRTTB-UHFFFAOYSA-N	317.170	3.584	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccs1	10684143	KHPAFUZSESBBTL-NSHDSACASA-N	302.399	3.529	0	50	DHAA	
CN(Cc1nc(Cc2cccc(F)c2)no1)C1CCCCC1	12386246	VKFHXUUZYLCVAH-UHFFFAOYSA-N	303.381	3.564	0	50	DHAA	
Clc1ccc(-c2noc3c2CN(C2CCOCC2)CC3)cc1	12582220	CUXHIUSTYNHCMP-UHFFFAOYSA-N	318.804	3.532	0	50	DHAA	
COc1cccc(NC(=O)C2CCN(Cc3ccccc3)CC2)c1	16607416	JQZFZJUEGSFREV-UHFFFAOYSA-N	324.424	3.546	0	50	DHAA	
CC[C@H](C)N(C(=O)Cc1ccc2c(c1)OCO2)C1CCCC1	55327990	AERLESVMHKFQSO-ZDUSSCGKSA-N	303.402	3.528	0	50	DHAA	
CCc1ccc(CN(CC)Cc2cnc(NC(C)C)nc2)cc1	55568740	PMVROSMQAHAAIP-UHFFFAOYSA-N	312.461	3.881	0	50	DHAA	
Cc1ncn(Cc2nc(-c3ccc4ccccc4c3)oc2C)n1	67688799	IOOBSGSGZBEMRD-UHFFFAOYSA-N	304.353	3.751	0	50	DHAA	
Cc1c(CN2CCC[C@H](c3ccn[nH]3)C2)[nH]c2ccc(F)cc12	67983014	AWFAHZDUESCKMH-ZDUSSCGKSA-N	312.392	3.718	0	50	DHAA	
COc1cccc([C@H]2CC(O)=Nc3c2cnn3C(C)C)c1OC	71279548	OFCLWJCOHXEMRF-GFCCVEGCSA-N	315.373	3.605	0	50	DHAA	
Cc1ccc(Oc2cccc(C(=O)NC3CCCCC3)c2)nn1	72442124	UNONMINBDJFYMN-UHFFFAOYSA-N	311.385	3.640	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]21	100047755	HWKMTFPOJYQIGK-DTDBQYNISA-N	307.393	3.561	0	50	DHAA	
O=C1NCc2ccc(N[C@@H](c3ccccc3)c3ccncc3)cc21	170593077	DSWXAVRVHZZMBY-IBGZPJMESA-N	315.376	3.527	0	50	DHAA	
CC1=CCC[C@H](C)[C@@H]1CNc1ccccc1CS(C)(=O)=O	191083589	JQBLVDPOGLBTLI-GOEBONIOSA-N	307.459	3.636	0	50	DHAA	
CCC[C@H](CNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1	238950526	YMVGSAHCPGFRPV-IXDOHACOSA-N	317.429	3.578	0	50	DHAA	
Cc1nccn1CCN1CCC[C@@H](c2ccc(Cl)cc2)C1	244716266	LLYZECJILVSIGR-MRXNPFEDSA-N	303.837	3.725	0	50	DHAA	
CCC(CC)[C@H](NC(=O)N1CC[C@H](C)[C@H]1CO)c1ccccc1	249141870	YDLDIAIJGQBKNJ-QGTPRVQTSA-N	318.461	3.576	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)O[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)cc2C1	252516571	UJIDQFKCAPSQCE-WJCKQCIISA-N	320.454	3.843	0	50	DHAA	
Cc1ccc(C)n1CCC(=O)N1CCc2c([nH]c3ccccc23)C1	253406486	IZDZETOVRGUBQK-UHFFFAOYSA-N	321.424	3.561	0	50	DHAA	biogenic
Cc1nc2c(n1[C@H]1CCN(c3ccncc3Cl)C1)CCCC2	275411123	QQWGHRBMZFHIBY-ZDUSSCGKSA-N	316.836	3.570	0	50	DHAA	
Cc1ccc(CC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1	299016828	WCPPKDWSHFOLOB-QGZVFWFLSA-N	314.816	3.950	0	50	DHAA	
N=C(O)[C@@H](NC[C@H]1CCO[C@@H]1c1ccccc1)c1ccccc1	328623146	IXXWYXFMQBWKBE-FGTMMUONSA-N	310.397	3.630	0	50	DHAA	
Cc1c([C@@H]2CCCN2Cc2cc(-c3ccccc3)on2)cnn1C	367007574	BKEQDEAIPCNWAM-SFHVURJKSA-N	322.412	3.721	0	50	DHAA	
Fc1cccc([C@@H]2CN(Cc3cc4cccnc4o3)CCO2)c1	449020655	WOGORVNEIZUGJH-KRWDZBQOSA-N	312.344	3.540	0	50	DHAA	
CC(C)c1ccc(-c2nc(Cn3ccnc3CN)cs2)cc1	630584222	OISHKNYUWBUIIC-UHFFFAOYSA-N	312.442	3.637	0	50	DHAA	
CC[C@@H]1C=CCN1C(=O)COc1ccc(Cl)c(Cl)c1	952860968	AULYMMZIAWGIAU-SNVBAGLBSA-N	300.185	3.549	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)NCCc2cccc(OC(C)C)c2)n1	1506405194	VHXGECVBWDWDLG-MRXNPFEDSA-N	315.461	3.508	0	50	DHAA	
O=C1CCN(C(=O)[C@@H](c2cccs2)C2CCCCC2)CC1	1875292346	FCDBQFKAQTVOBD-MRXNPFEDSA-N	305.443	3.604	0	50	DHAA	
C[C@@H](NC(=O)c1nc2ccccc2[nH]1)c1cccc(C(F)F)c1	2325822847	RQZQUQSYSWGUJH-SNVBAGLBSA-N	315.323	3.992	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(CCCCOc3ccccc3)C[C@H]21	2356166796	NVWMGYGPMYCFQH-SXLOBPIMSA-N	317.473	3.719	0	50	DHAA	
CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(C)=O	458735	SZCLXKSMYLDZBB-UHFFFAOYSA-N	322.360	3.990	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)CC(=O)N2	609224	WDRNIVPMXIQTFS-LBPRGKRZSA-N	317.772	3.831	0	50	DHAA	
COc1cccc(-n2c(-c3ccoc3)nc3ccccc3c2=O)c1	1076112	QQUSNSCVYAKXDG-UHFFFAOYSA-N	318.332	3.654	0	50	DHAA	
COc1cc(C)ccc1OCCOCCOc1ccc(F)cc1	2985504	ILGSVPDNPGRZBM-UHFFFAOYSA-N	320.360	3.617	0	50	DHAA	
C[C@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2Cl)C1	3564669	RGWUWGUNSKANCG-JTQLQIEISA-N	301.217	3.664	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1	5948047	UUULSUUNXGCFDC-MSOLQXFVSA-N	321.376	3.959	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1F)c1ccc2c(c1)OCCO2	6388437	QWMKVNQIFVAIFW-UHFFFAOYSA-N	307.708	3.503	0	50	DHAA	
CC(C)COc1ccccc1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	8723005	WSXYVWNIJHEZJR-KGLIPLIRSA-N	319.401	3.551	0	50	DHAA	
Cc1ccc(F)cc1NC(=O)c1sc2ncccc2c1N	9189670	CCMKVXHTFCFLPM-UHFFFAOYSA-N	301.346	3.578	0	50	DHAA	
CC[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccon1	16602373	GSJHLXVLORTZSI-SNVBAGLBSA-N	315.156	3.778	0	50	DHAA	
C[C@H]1CCc2c(C(=O)N[C@@H](C)c3ccncc3)csc2C1	16602992	MVNQJYROBYUJLM-RYUDHWBXSA-N	300.427	3.759	0	50	DHAA	
O=c1c(CN2CCCC[C@@H]2c2cccnc2)coc2ccccc12	22022985	OEMXWEYGSUISEF-GOSISDBHSA-N	320.392	3.915	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)C(=O)Cc1ccsc1	72421870	UZQDXAJPOGVFMU-UHFFFAOYSA-N	312.394	3.604	0	50	DHAA	
CCn1cncc1CN1C[C@](C)(CCC=C(C)C)CCC1=O	91830430	XIEGPMUICLGMPQ-GOSISDBHSA-N	303.450	3.778	0	50	DHAA	
CN(Cc1cnn(-c2ccc(Cl)cc2)c1)C1CCSCC1	97522214	KZFUACGNEZKRLK-UHFFFAOYSA-N	321.877	3.853	0	50	DHAA	
O=C(Nc1ccccc1-c1ccccc1)N1CC[C@@]2(CCOC2)C1	164558471	ILKKLZJKPOREPD-HXUWFJFHSA-N	322.408	3.998	0	50	DHAA	
CNc1snc(C)c1C(=O)Nc1ccc(COC(C)C)cc1	194159825	LZDJBKRFCHFLEY-UHFFFAOYSA-N	319.430	3.671	0	50	DHAA	
c1ccc(NC2=NN=C(c3cc4ccccc4o3)CS2)nc1	225483855	ONRZVKFTDYUSAC-UHFFFAOYSA-N	308.366	3.747	0	50	DHAA	
N=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2C1	329909621	MQBNRNJMDKYUBV-KWRZAIAESA-N	318.461	3.755	0	50	DHAA	
Fc1ccc2[nH]c(-c3ccc(Oc4cnccn4)cc3)nc2c1	438831619	YXGWJBJQLYOVTP-UHFFFAOYSA-N	306.300	3.951	0	50	DHAA	
CN(CCOCc1ccccc1)Cc1cc(-c2ccccc2)no1	464850413	KCGHKUNWWOWWQJ-UHFFFAOYSA-N	322.408	3.990	0	50	DHAA	
CC(C)CC1(NC(=O)N(C)[C@@H](CN(C)C)c2ccccc2)CC1	534665539	PIUIMXYMNPJZGA-KRWDZBQOSA-N	317.477	3.509	0	50	DHAA	
CCOc1cnc(-c2noc([C@@H](CC)Cc3ccccc3)n2)cn1	683582211	KWIJJPZJSGKQSR-AWEZNQCLSA-N	324.384	3.662	0	50	DHAA	
C[C@@H]1[C@@H](c2cccc(F)c2)OCCN1C(=O)C1(C2CC2)CCC1	905984293	MDZSCXIJTCCQAF-DYVFJYSZSA-N	317.404	3.694	0	50	DHAA	
Cc1ccc(C)c(C2CCN(C(=O)Nc3nncs3)CC2)c1	929098077	YMJVVNKXKXQOHC-UHFFFAOYSA-N	316.430	3.566	0	50	DHAA	
CC[C@H](NC(=O)/C=C/c1cc(CO)cs1)c1ccc(F)cc1	952988157	OLRJOCNEIAORBN-WAVCKPEOSA-N	319.401	3.660	0	50	DHAA	
CC1(C)CC[C@@H](N2CCCN(Cc3cccc(F)c3)CC2)C1	1857686342	RPPYEOQDIKUFDF-GOSISDBHSA-N	304.453	3.912	0	50	DHAA	
Cc1nc([C@H]2C[C@@H]3CC[C@H]2O3)n(-c2ccc(Cl)cc2Cl)n1	1857721245	GMCNQQYTWVLHOQ-COPLHBTASA-N	324.211	3.917	0	50	DHAA	
FC(F)(F)c1ccc2c(N[C@H]3COCC3(F)F)ccnc2c1	1875360264	CZSFPHIRHJMGBI-LBPRGKRZSA-N	318.245	3.700	0	50	DHAA	
C[C@H](c1ccc(-c2nc(C(F)(F)F)n(C)n2)cc1)N1CCCC1	2100537257	KRPHQLZGUWPNHH-LLVKDONJSA-N	324.350	3.658	0	50	DHAA	
Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(C)cc(C)n2)c1	87139	UBLSMSXQINYFCV-UHFFFAOYSA-N	313.401	3.543	0	50	DHAA	
Cc1cc(C)cc(N(Cc2ccccc2Cl)S(C)(=O)=O)c1	581996	KEYJZGMHHNCMJL-UHFFFAOYSA-N	323.845	3.923	0	50	DHAA	
C[C@H](Oc1cc(Cl)ccc1Cl)c1nnc(S)n1C	2536749	XTCWJOGJUGJNQB-LURJTMIESA-N	304.202	3.551	0	50	DHAA	
COC(=O)Nc1nc(-c2cccc(Br)c2)cs1	4749497	DSAFWUPUAIWDQV-UHFFFAOYSA-N	313.176	3.751	0	50	DHAA	
Cc1cc(C)c2nc(Nc3nc(C(C)C)cc(=O)[nH]3)nc(C)c2c1	10157401	MTAREFSGHGWPSL-UHFFFAOYSA-N	323.400	3.505	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1CC[C@H](C)[C@@H](C)C1	16490157	HNRNLAPQQPTQNZ-HOTGVXAUSA-N	321.461	3.841	0	50	DHAA	
Cc1noc(C)c1CN1CCC(Cc2ccccc2F)CC1	19229120	VZTIYFZUYIUGFP-UHFFFAOYSA-N	302.393	3.885	0	50	DHAA	
CCOc1ccccc1CN1CCC[C@H](c2[nH]ncc2CC)C1	19744991	LWASBAYXMLHKKB-KRWDZBQOSA-N	313.445	3.750	0	50	DHAA	
CC[C@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C	20573030	RRWJTHVOZKVNPK-ZDUSSCGKSA-N	314.433	3.777	0	50	DHAA	
Cc1ccn(CCc2nc(-c3ccc(F)cc3F)cs2)n1	20605990	WNWYORBYZYCISA-UHFFFAOYSA-N	305.353	3.836	0	50	DHAA	
Cc1noc(-c2ccccc2NC(=O)c2ccc(Cl)cc2)n1	22458506	LEMSKKCJSAYTJB-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
Fc1cccc(CN2CCN(c3ccccc3Cl)CC2)c1	55544085	JDPTYSRLHZFWNX-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
c1ccc(-n2nc(C3CC3)nc2-c2ccc3cc[nH]c3c2)nc1	67696076	YAAWEPVPPFKKLB-UHFFFAOYSA-N	301.353	3.688	0	50	DHAA	
O=C(NC1CCOCC1)c1ccc(-c2ccccc2Cl)o1	91745758	KWINUJDZQWMWHM-UHFFFAOYSA-N	305.761	3.509	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)N1CCCC2(CCOCC2)C1	97711758	HUWFMYVLHHGVIT-UHFFFAOYSA-N	308.809	3.765	0	50	DHAA	
O=C1Nc2ccc(Br)cc2[C@H]1Cc1ccccc1	101016295	FENNDDWPHIOHBV-CYBMUJFWSA-N	302.171	3.728	0	50	DHAA	
CN1C(=O)CCc2cc(-c3csc([C@@H]4CCCO4)n3)ccc21	133550825	MCLMRJSNYOWEOE-HNNXBMFYSA-N	314.410	3.571	0	50	DHAA	
CC(C)C[C@H](NC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C(=O)O	145215135	JDNKQMWGCKCHBF-CBBWQLFWSA-N	313.438	3.673	0	50	DHAA	
COC[C@@H](N[C@@H](C)Cc1ccc(O)cc1)c1ccc(Cl)cc1	194027020	VWJLBRQBBVBKAI-SCLBCKFNSA-N	319.832	3.954	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCc2ccccc2F)CC1	255190164	VJOIHOVMAVSBHN-SHTZXODSSA-N	322.424	3.751	0	50	DHAA	
COc1ccc(N(C#N)Cc2coc(-c3ccccc3)n2)cc1	390833505	ILZMETYWMFJFJC-UHFFFAOYSA-N	305.337	3.838	0	50	DHAA	
O=C(Cc1ccccc1C(F)(F)F)NC[C@@H]1CCCC1(F)F	452835231	GQRXNOCLTBNMCH-NSHDSACASA-N	321.289	3.800	0	50	DHAA	
O=C(N=c1cc[nH]cc1)N1CCCC[C@@H]1c1ccc(Cl)cc1	454310771	BOFLLWYVXGUMNQ-MRXNPFEDSA-N	315.804	3.916	0	50	DHAA	
O=C(O)C1(c2cncc(-c3cccc(C(F)F)c3F)c2)CC1	630573234	FTTGHGICXRRYIU-UHFFFAOYSA-N	307.271	3.942	0	50	DHAA	
CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](c1nc(C)nn1C(C)(C)C)(C3)C2	822692545	PWDGENQRQVOFNI-ZWQIFLOQSA-N	317.477	3.704	0	50	DHAA	
Cc1cnc(Cl)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1	878529880	NCWBAWFVOBFXNM-AWEZNQCLSA-N	300.789	3.673	0	50	DHAA	
Cc1ccc(C2CCN(C(=O)[C@@H](C)c3cccc(O)c3)CC2)cn1	935334016	CIVLYQHLGHDDPM-HNNXBMFYSA-N	324.424	3.605	0	50	DHAA	
Fc1cccc2c1OCCC[C@H]2NC1CC2(CCOCC2)C1	1616043911	KIWONJZKBOHOSG-MRXNPFEDSA-N	305.393	3.588	0	50	DHAA	
COC(=O)c1ccc(OCc2ccc(C(F)(F)F)o2)cc1	1857533533	DOFMGABYPZYQLO-UHFFFAOYSA-N	300.232	3.664	0	50	DHAA	
Cc1ccccc1[C@@H](C(=O)O)N(C)C[C@@H]1C[C@H]1c1ccccc1	1875282990	ANCHWASKUGTVNN-WDSOQIARSA-N	309.409	3.856	0	50	DHAA	
Cc1ccc2snc(C(=O)Nc3cc(O)ccc3F)c2c1	1875361868	GCBHLBNLLCXTOC-UHFFFAOYSA-N	302.330	3.702	0	50	DHAA	
Cc1ccc2oc(SC[C@@H]3CCC[C@@H](C4CC4)O3)nc2n1	2325793888	KOPHUNXCVDCTJO-STQMWFEESA-N	304.415	3.971	0	50	DHAA	
Cc1cc(CNCc2cccc(-c3cccs3)n2)cnc1F	2325855443	AJFVGCKSZYLVGE-UHFFFAOYSA-N	313.401	3.942	0	50	DHAA	
O=C(COc1ccc2ccccc2c1)N1CCc2ccccc21	49353	GFJYMBGNXAJNTL-UHFFFAOYSA-N	303.361	3.808	0	50	DHAA	
CCN(CC)c1cc(-n2nc(C)cc2C)nc(-c2ccccc2)n1	200591	SGASOVXNSKNOOF-UHFFFAOYSA-N	321.428	3.792	0	50	DHAA	
Cc1cc(-c2ccccc2)[n+]2cc(Br)ccc2n1	435480	JMVDJYTZJTYIDX-UHFFFAOYSA-N	300.179	3.558	0	50	DHAA	
O=Cc1cc(Br)ccc1OCc1ccc(F)cc1	445861	HBVGTRXZCYYPHM-UHFFFAOYSA-N	309.134	3.980	0	50	DHAA	
COc1cc(NC(=S)NC2CCCC2)c(OC)cc1Cl	467346	SBBYCTGGJVZCMS-UHFFFAOYSA-N	314.838	3.586	0	50	DHAA	
COc1ccc(-c2noc(Cc3ccc(C)cc3)n2)cc1OC	471652	GAPWSMDHVQTDGH-UHFFFAOYSA-N	310.353	3.653	0	50	DHAA	
COc1ccccc1NC(=S)Nc1ccc(C(C)=O)cc1	611802	QKRDEMAFFLHXID-UHFFFAOYSA-N	300.383	3.707	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccc2ccccc2c1	2585848	NCQJBPXXRXOIJD-OAHLLOKOSA-N	315.369	3.880	0	50	DHAA	in-vitro
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCC[C@H](C)C1	4011540	FMTHLQDBSCILBQ-RHQZKXFESA-N	311.510	3.557	0	50	DHAA	
COCCNC(=O)C[C@@H](c1ccccc1)c1ccc(Cl)cc1	12714819	PLAHDFYTNSCONK-KRWDZBQOSA-N	317.816	3.625	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1c(F)cccc1F)CC2	16662708	IXYQVLHYONEEAQ-UHFFFAOYSA-N	319.351	3.540	0	50	DHAA	
CCC(=O)c1ccc(OCCCCN2C[C@H](C)O[C@@H](C)C2)cc1	20652925	XMWUZASLQCBKFX-HOTGVXAUSA-N	319.445	3.548	0	50	DHAA	
CCCCc1nc(-c2nccn2[C@@H](C)c2nccs2)c[nH]1	67772643	ZJHCNZMTHZFBMI-NSHDSACASA-N	301.419	3.682	0	50	DHAA	
COc1ccccc1OC1CCN(Cc2ccc(C)o2)CC1	72169459	WPQUUOHRNYHTSZ-UHFFFAOYSA-N	301.386	3.640	0	50	DHAA	
Cc1ccc2nc(CCCn3ccnc3[C@@H]3CCOC3)[nH]c2c1C	77518210	XIGHQRICRIYJPW-OAHLLOKOSA-N	324.428	3.513	0	50	DHAA	
Cc1ccc(-n2nc(NC(=O)N[C@H]3CC=CCC3)cc2C)cc1	180093696	ASYQQCJHXGHIRV-HNNXBMFYSA-N	310.401	3.719	0	50	DHAA	
COc1ccc(F)cc1CNCc1cccc2c1OC(C)(C)C2	189197852	CWMLMSFJMXODCH-UHFFFAOYSA-N	315.388	3.838	0	50	DHAA	
CC(=O)c1ccccc1C(=O)N(C)Cc1cccc2cnccc12	221306538	DECDBDNWFNTTKA-UHFFFAOYSA-N	318.376	3.710	0	50	DHAA	
O=C1CCCC[C@H]1OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	221996838	NCPNQOCOYGBEAD-IEZIYOHYSA-N	310.821	3.619	0	50	DHAA	
CCN(C(=O)c1ccc2c(c1)OCO2)c1ccc2[nH]ccc2c1	252507720	WSUYVNVEFQMQQT-UHFFFAOYSA-N	308.337	3.563	0	50	DHAA	
CCO[C@H](C)c1nc(CN(C)[C@H]2CC[C@H](SC)C2)cs1	252671887	ONHFDBMGEAIMQJ-XBFCOCLRSA-N	314.520	3.957	0	50	DHAA	
CCOc1ccccc1[C@H](CC)Nc1cc(Cl)nc(N)n1	301141735	IPDFGFWIWNCPQC-NSHDSACASA-N	306.797	3.674	0	50	DHAA	
COc1ccc(C[C@H](C)N[C@H](C)Cc2ccccc2)cc1OC	320571083	QHQBHDHZRNEONH-CVEARBPZSA-N	313.441	3.856	0	50	DHAA	
CC1(C)[C@@H](c2ccccc2)CCN1C(=O)CCc1ccncc1	422075085	XHYXIEAHCXWWQY-GOSISDBHSA-N	308.425	3.809	0	50	DHAA	
C[C@@H](C1CC1)n1cc(NC(=O)c2cccc(C(F)(F)F)n2)cn1	450788984	VGLCKTVMTSBDFG-VIFPVBQESA-N	324.306	3.520	0	50	DHAA	
Cc1cncc([C@@H](C)N[C@@H](C)CCCNC(=O)OC(C)(C)C)c1	495880797	ZSWJYJXLSVADFH-LSDHHAIUSA-N	321.465	3.734	0	50	DHAA	
Cc1cc([C@@H]2CCCN2c2ccnc(-c3ccccc3)n2)no1	729182039	DFDDZMZMGNGUBD-INIZCTEOSA-N	306.369	3.782	0	50	DHAA	
CC[C@H](c1cccc(OC)c1)N(C)Cc1cccc2nccn12	809783487	FAZYLCVLVFLPAY-GOSISDBHSA-N	309.413	3.926	0	50	DHAA	
COc1ccc2c(c1)CC[C@@H]2C(=O)Nc1ccc(C2CC2)cn1	888280707	ZAFXSLJAALJMFO-KRWDZBQOSA-N	308.381	3.636	0	50	DHAA	
C[C@H](O)CC(C)(C)CNc1ccc(-c2c(F)cccc2F)nn1	892670920	ZTBMDKGXAVRHGF-NSHDSACASA-N	321.371	3.631	0	50	DHAA	
CC(C)(C(=O)Nc1ncc(-c2ccccn2)s1)C(F)(F)F	1121121042	JTLVNRWLJQHCJP-UHFFFAOYSA-N	315.320	3.732	0	50	DHAA	
CCc1cc2c(N[C@@H](CC)c3noc(C)n3)nc(C)nc2s1	1651602579	LBFUYOYUOWOTOG-LBPRGKRZSA-N	317.418	3.817	0	50	DHAA	
C[C@@H](/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O	11658	UAIYNMRLUHHRMF-FYJFLYSWSA-N	316.332	3.790	0	50	DHAA	in-vitro
COc1ccc(-c2nc(N)c3c4c(sc3n2)CCCC4)cc1	420824	XZUXIMGVPTULEA-UHFFFAOYSA-N	311.410	3.828	0	50	DHAA	
Cc1nccn1-c1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1	426658	OZCRDYNEQYLDQY-UHFFFAOYSA-N	322.265	3.796	0	50	DHAA	
Fc1c(F)c(N2CCOCC2)c(F)c(F)c1-c1ccccc1	439502	BVMPDFVRLRGNGA-UHFFFAOYSA-N	311.278	3.747	0	50	DHAA	
Cc1cc(OC(=O)c2cccs2)c2c(C)c(C)c(=O)oc2c1	859171	SHHFCMILEUKETD-UHFFFAOYSA-N	314.362	3.999	0	50	DHAA	
CN(CCC(=O)Nc1ccccc1Cl)Cc1ccccc1	1178528	DJUIKQFCUPVGPB-UHFFFAOYSA-N	302.805	3.801	0	50	DHAA	
O=C(Nc1ccccn1)[C@H]1[C@@H](c2ccccc2)C1(Cl)Cl	3058364	OTHLFWDRXAXAGB-CHWSQXEVSA-N	307.180	3.608	0	50	DHAA	
CC(=O)CCc1ccc(OCCCCN2CCCCC2)cc1	4841297	REGZQDSTHGGIPL-UHFFFAOYSA-N	303.446	3.853	0	50	DHAA	
CC1CCN(CCOCCOc2ccccc2C(C)C)CC1	5950642	FAHIGUMOGQRVHG-UHFFFAOYSA-N	305.462	3.937	0	50	DHAA	
O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccncc1	6154067	AHNNPVNPVQINCI-UHFFFAOYSA-N	314.348	3.877	0	50	DHAA	
Cc1ccc(Cl)cc1N[C@@H](CC(=O)c1ccccc1)C(=O)O	6278573	IIJIENAIMABCRW-HNNXBMFYSA-N	317.772	3.787	0	50	DHAA	
COc1ccc(CCC(=O)Nc2ccccc2SC)cc1	6285080	LQGSRRCJZXCUDJ-UHFFFAOYSA-N	301.411	3.988	0	50	DHAA	
Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2ocnc2C)C1	12053841	FSOOKIRSJKUPIK-INIZCTEOSA-N	312.413	3.776	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)c2ccccc2Br)no1	12381629	VLIVTETYZLIWBJ-UHFFFAOYSA-N	323.190	3.987	0	50	DHAA	
Cc1cnc(N[C@@H]2CCCc3ccccc32)nc1-c1cnn(C)c1	63855414	BWOGBGKFKSPIDI-QGZVFWFLSA-N	319.412	3.675	0	50	DHAA	
C=Cc1cccc(CN2CCC[C@@]3(CCN(C(=O)C4CC4)C3)C2)c1	67855829	FCQVDBRIEXVOJS-OAQYLSRUSA-N	324.468	3.554	0	50	DHAA	
Cc1ccc(-c2ccnc(N[C@@H](C)Cc3ccncc3)n2)c(C)n1	71764560	OWIOQMPPLHEJCI-AWEZNQCLSA-N	319.412	3.594	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71770868	GMFMMVMRMGXXMC-AWEZNQCLSA-N	318.417	3.767	0	50	DHAA	
Cc1cccc(C)c1CN1CC[C@@H](c2ccccc2C(=O)O)C1	72151024	GJWAZGJXXMVLAN-MRXNPFEDSA-N	309.409	3.991	0	50	DHAA	
COC[C@H]1CCCCN1C(=O)Nc1cccc(C(F)(F)F)c1	95512467	KBBWQSLWIWYUCN-CYBMUJFWSA-N	316.323	3.738	0	50	DHAA	
CSc1cccc(N2CCN(CCc3ccccc3)CC2)c1	96026870	BOOSMLAHHCEDBK-UHFFFAOYSA-N	312.482	3.773	0	50	DHAA	
CNC(=O)[C@H]1CCCCN1Cc1cccc(Oc2ccccc2)c1	97831185	VKVAIMMRCDHYBQ-LJQANCHMSA-N	324.424	3.579	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2C1	101329705	QHFXQWJKJKDJHS-DVVUODLYSA-N	312.196	3.919	0	50	DHAA	
Fc1ccc(CCNc2ncnc3ccc(F)cc23)c(F)c1	167368329	SXCJRVGVVUEWRJ-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
CCc1cc(CNC(=O)[C@@]2(c3ccccc3)CC23CCCC3)on1	223191549	KQWKXIJUEBGDMM-FQEVSTJZSA-N	324.424	3.755	0	50	DHAA	
CC(C)(CO)[C@H](NCc1ccc(Cl)nc1)c1cccs1	242147477	WSEDRQJRUUTJDV-CQSZACIVSA-N	310.850	3.646	0	50	DHAA	
CCC(CC)[C@H](NC(=O)N1CC[C@@H](C)[C@H]1CO)c1ccccc1	249141867	YDLDIAIJGQBKNJ-OLMNPRSZSA-N	318.461	3.576	0	50	DHAA	
Brc1ccc([C@H]2CCCN2Cc2ccon2)s1	253427455	ZUFUCCAGSDVELR-SNVBAGLBSA-N	313.220	3.836	0	50	DHAA	
CC(C)N(CC(=O)O)Cc1ccc(-c2ccccc2Cl)o1	263533363	XUDXUJZCCOEBAF-UHFFFAOYSA-N	307.777	3.895	0	50	DHAA	
CCc1nnc(CNC(=O)Nc2c(C)cc(C)cc2Cl)s1	299787933	UACMLXWSJKIFGU-UHFFFAOYSA-N	324.837	3.692	0	50	DHAA	
CCc1nc(C)c(CN[C@@H]2CCN(c3ccc(F)cc3)C2)s1	534676166	CVIKHTGZRPLOAU-CQSZACIVSA-N	319.449	3.522	0	50	DHAA	
O=C(c1ccc2ccccc2c1)N1CCC[C@]2(CCC[C@H]2O)C1	1704300231	XCEJQIHTMKKNPA-UYAOXDASSA-N	309.409	3.607	0	50	DHAA	
COc1ccc(C)nc1N1CCC(c2nc3ccccc3o2)CC1	1857677902	DPAHEUFOJDKSCY-UHFFFAOYSA-N	323.396	3.924	0	50	DHAA	
CCO[C@H](C)Cn1ccnc1-c1cc2cccc(C)c2nc1O	1857706925	BUFDQEXRUSQYRR-CYBMUJFWSA-N	311.385	3.537	0	50	DHAA	
Cc1cc(SCc2ccns2)nc(-c2ccccn2)n1	1875287981	INTGNWAHIBQULV-UHFFFAOYSA-N	300.412	3.596	0	50	DHAA	
c1ccc(COc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)cc1	1875385438	SSZXGEJFIKDQKG-WIYYLYMNSA-N	309.409	3.739	0	50	DHAA	
OCc1cc(N2CC[C@@H](c3ccccc3)C2)nc(C(F)(F)F)c1	1875392440	BWQDEVFMRDMAJN-CQSZACIVSA-N	322.330	3.587	0	50	DHAA	
Fc1ccc(-n2c(=NCc3cncs3)[nH]c3ccccc32)cc1	2325749957	SPEPXXSGFUVTAD-UHFFFAOYSA-N	324.384	3.655	0	50	DHAA	
COc1ccc(C)cc1NCc1ccc(OC)c(C)c1OC	263269	NZSCAHIAVRQPMZ-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1	277913	OKHJSYAOKCNNIV-UHFFFAOYSA-N	309.331	3.700	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cccc(Cl)c2Cl)C[C@H](C)O1	396925	WTPKXCSFXILBLM-IUCAKERBSA-N	303.189	3.635	0	50	DHAA	
COc1cccc(-c2cc(C(=O)N3[C@H](C)CCC[C@H]3C)no2)c1	423669	IQTSEZUEQHWNHN-CHWSQXEVSA-N	314.385	3.753	0	50	DHAA	
CCc1c(C(=O)Nc2cc(C(=O)OC)ccc2C)csc1C	1055366	UTYWSKDJIYTNJA-UHFFFAOYSA-N	317.410	3.966	0	50	DHAA	
O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2	1152696	RCNRHGIMCVCUMN-FPYGCLRLSA-N	315.756	3.763	0	50	DHAA	
CCN(CC)C(=O)[C@H]1CCCN(C/C(C)=C/c2ccccc2)C1	1226168	VZLZWBUPBPQWIB-FLXZHSAZSA-N	314.473	3.670	0	50	DHAA	
CC(C)c1ccc(-c2csc3ncnc(NCCO)c23)cc1	2889051	UBUWZNQTBJMWPB-UHFFFAOYSA-N	313.426	3.886	0	50	DHAA	
COc1cc(SC)ccc1C(=O)NCCc1ccc(F)cc1	3613485	HXVZHEOUFRZICB-UHFFFAOYSA-N	319.401	3.529	0	50	DHAA	biogenic
S=C(NCCc1cccc(Cl)c1)NCc1ccccc1	13817051	YPUGNYSTVRHWBD-UHFFFAOYSA-N	304.846	3.547	0	50	DHAA	
Cc1ccc(-c2nc(NC(=O)[C@H]3CCCO3)sc2C)cc1	16605980	QICRUYHTOKFIKX-CYBMUJFWSA-N	302.399	3.544	0	50	DHAA	
COc1ccccc1NC(=O)Cn1ccc2ccc(Cl)cc21	32106418	QYYSIXOXLMPIKU-UHFFFAOYSA-N	314.772	3.942	0	50	DHAA	
CCOc1cc(CNCc2ncc[nH]2)c(Cl)cc1OC(C)C	55196769	YFHZFLYVCWLWOU-UHFFFAOYSA-N	323.824	3.539	0	50	DHAA	
Cc1nc(-c2ccncc2)ncc1[C@@H](C)NCc1ccsc1	64053584	RSFHCLPDFWOTOY-GFCCVEGCSA-N	310.426	3.759	0	50	DHAA	
O=C(O)c1ccccc1[C@@H]1CCN(CCCC(F)(F)F)C1	72164613	IHQWZYMGDOMOTE-LLVKDONJSA-N	301.308	3.517	0	50	DHAA	
COc1cc(C)cc(OC)c1-c1ccccc1OCCN(C)C	96150088	OLOBMYDMXHKNDR-UHFFFAOYSA-N	315.413	3.620	0	50	DHAA	
Cc1cccc(N(C)C(=O)Cc2coc3cc4c(cc23)CCC4)n1	170631506	ZOYYPRYMVHQEQF-UHFFFAOYSA-N	320.392	3.830	0	50	DHAA	
O=C(NCCC1=CCCCCC1)N1CCCC[C@@H]1c1cn[nH]c1	185263665	FJDRMSAWVVNSHO-QGZVFWFLSA-N	316.449	3.927	0	50	DHAA	
Cc1occc1[S@](=O)Cc1coc(-c2ccc(F)cc2)n1	189641915	BTXKFUMFUVNCEE-OAQYLSRUSA-N	305.330	3.690	0	50	DHAA	
C[C@@H](c1cccc(CN(Cc2ccccn2)C2CC2)c1)N(C)C	215619309	IHJZNJZQNVXHHK-INIZCTEOSA-N	309.457	3.869	0	50	DHAA	
CCCCO[C@@H](C)C(=O)Nc1ccc(OC(F)F)cc1F	225761122	VBKVKTRXYPKRAD-VIFPVBQESA-N	305.296	3.571	0	50	DHAA	
COCc1ccc(NC(=O)N(C)Cc2ccc(F)c(F)c2)cc1	252485119	GNUCIELZYZZSAT-UHFFFAOYSA-N	320.339	3.775	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2c(F)cccc2N2CCCC2)n[nH]1	264650322	GJLGSGBWGAIRPY-UHFFFAOYSA-N	316.380	3.525	0	50	DHAA	
Cc1noc(C)c1C[C@H](C)N[C@H]1CCCc2ccc(O)cc21	281079689	UKGIOHPLXAHYLP-VOJFVSQTSA-N	300.402	3.595	0	50	DHAA	
CCn1ccnc1[C@H]1CCCCN1C(=O)c1cc2ccccn2c1	281976787	YXTNAXUFAGFNGO-QGZVFWFLSA-N	322.412	3.523	0	50	DHAA	
O[C@H]1C[C@@H](c2ccccc2)N(Cc2cccc3cccnc23)C1	411920381	CELAEBXJLGSYET-OALUTQOASA-N	304.393	3.543	0	50	DHAA	
C[C@H](C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1)c1cccs1	630328035	FFKUNBAEPQFQRD-LEWSCRJBSA-N	315.394	3.678	0	50	DHAA	
Cc1noc2ncnc(N[C@@H](C)c3ccccc3OC(F)F)c12	669648809	SELPFDCIXQELSQ-QMMMGPOBSA-N	320.299	3.701	0	50	DHAA	
C[C@H](Cc1cccs1)NC(=O)C1(N2CCCC2)CCCCC1	821772403	BDVLURXVKJMGMY-OAHLLOKOSA-N	320.502	3.594	0	50	DHAA	
O=C(c1cc2ncccc2o1)N1CC2(CCC2)[C@H]1c1cccnc1	824228694	IXUWULFAHIKKCO-QGZVFWFLSA-N	319.364	3.590	0	50	DHAA	
COc1ccc(CN(C)[C@@H](C)c2ccncc2)c(OC)c1C	952968353	MMEMKCWQQVLTCH-AWEZNQCLSA-N	300.402	3.600	0	50	DHAA	
O=C(Nc1ccc(O)cc1Cl)[C@H]1C[C@@]1(F)c1ccccc1	1470055141	SFTACORDDZIMDO-MLGOLLRUSA-N	305.736	3.869	0	50	DHAA	
CCCCN(Cc1ccsc1)Cc1[nH]cc(C)c(=O)c1C	1529162098	VRDSCCAQKIBQAE-UHFFFAOYSA-N	304.459	3.856	0	50	DHAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)C1(c2ccccc2F)CC1	1529189508	PNKDLVZBCGDVPY-CYBMUJFWSA-N	315.392	3.972	0	50	DHAA	
CC(=O)Nc1cccc(-c2cc(=O)ccn2Cc2ccccc2)c1	1875339752	WVEQIVDOPRJFBN-UHFFFAOYSA-N	318.376	3.522	0	50	DHAA	
FC(F)(F)COc1cccc(Oc2ncc(Cl)cn2)c1	2325741823	FFDVEASQKAZULI-UHFFFAOYSA-N	304.655	3.863	0	50	DHAA	
Cc1cccc2c(N3CC[C@@](N)(c4ccccc4)C3)nccc12	2325857544	FXZMDUHCRZMBRX-FQEVSTJZSA-N	303.409	3.608	0	50	DHAA	
CCOC(=O)c1c(C)oc2cc(Br)c(OC)cc12	77013	YMRBBUIXCMTGPC-UHFFFAOYSA-N	313.147	3.689	0	50	DHAA	biogenic
CCc1cc(=O)oc2cc(C)cc(OCC(=O)c3ccccc3)c12	82597	NWQDUTRAIYCDAS-UHFFFAOYSA-N	322.360	3.926	0	50	DHAA	
CN(C)c1ccc(NC(=S)Nc2ccc3nccnc3c2)cc1	303151	AIYFQBVKBHWTMW-UHFFFAOYSA-N	323.425	3.505	0	50	DHAA	
Cc1c(C(=O)NCc2ccncc2)oc2ccc(Cl)cc12	387708	BHWSEAQFDVNHFU-UHFFFAOYSA-N	300.745	3.720	0	50	DHAA	
COc1ccc(COc2ccc(CC(=O)O)cc2Cl)cc1C	395763	SRPQARZJSFDFLV-UHFFFAOYSA-N	320.772	3.863	0	50	DHAA	
COc1ccc(NC(=O)NCCC2=CCCCC2)cc1OC	610022	HNQIVSCELIFGOJ-UHFFFAOYSA-N	304.390	3.716	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1	1163563	BMDDBZPVLSLYGR-UHFFFAOYSA-N	318.760	3.646	0	50	DHAA	
Cc1ccc(C(=O)N[C@H](C)c2nc(-c3ccccc3C)no2)cc1	6704022	CODMYEWCNJRPGE-CQSZACIVSA-N	321.380	3.844	0	50	DHAA	
Cc1c(C(=O)N(C)CCc2ccccn2)oc2c(F)cccc12	12319983	RXAKKSCFQUMVCB-UHFFFAOYSA-N	312.344	3.590	0	50	DHAA	
Cc1c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cnn1C	17030726	BSIVAJKUOXQESW-DWLODGJJSA-N	301.434	3.664	0	50	DHAA	
Cc1cccc(N2CCC(N[C@@H](C)CCCC(C)(C)O)CC2)c1	19957474	HXEPCPNYIVZIQC-KRWDZBQOSA-N	318.505	3.883	0	50	DHAA	
CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21	20615670	LITCEIIMFZNOCI-SSDOTTSWSA-N	317.336	3.752	0	50	DHAA	
COc1ncccc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1	77406836	BVWSVIMVVGMIPP-MRXNPFEDSA-N	314.360	3.597	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC(C)(c3ccccc3)CC2)no1	124645819	CLXYPOJRTONTPK-UHFFFAOYSA-N	312.413	3.992	0	50	DHAA	
CC(C)c1ccc([C@@H](C)N2CCO[C@H](C(=O)C3CC3)C2)cc1	170607203	QFTINGOVVRYVEE-KDOFPFPSSA-N	301.430	3.551	0	50	DHAA	
CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)C1CCCC1	170618596	DTAHHDOEXBGOJH-UHFFFAOYSA-N	310.482	3.898	0	50	DHAA	
Cc1c(CNC(=O)CCc2ccccn2)oc2ccc(F)cc12	194438312	RNKKZKVOMCKFOE-UHFFFAOYSA-N	312.344	3.524	0	50	DHAA	
COCCNc1ccccc1NC(=O)c1ccccc1SC	194500244	SNIWVNIJBUCQEE-UHFFFAOYSA-N	316.426	3.719	0	50	DHAA	
c1n[nH]c([C@H]2CCCN(Cc3ccc(C4CCCC4)s3)C2)n1	215193090	KCABXSLLNMJOLW-AWEZNQCLSA-N	316.474	3.903	0	50	DHAA	
C/C(=C\C(=O)NC[C@H]1CCN(c2ccc(Cl)cc2)C1)C1CC1	222154371	MYGZLCWKPIYASV-JWAFFJSPSA-N	318.848	3.639	0	50	DHAA	
O=C(Nc1cccc(NC(=O)N2CCc3ccccc32)c1)C1CC1	253425812	FVTJBJZFVZBGBA-UHFFFAOYSA-N	321.380	3.630	0	50	DHAA	
CC1(C)CN(C(=O)c2cnc(C3CC3)nc2)C[C@H]1c1ccccc1	426395133	GEIXIOWLRCNSLB-KRWDZBQOSA-N	321.424	3.620	0	50	DHAA	
Cc1nc(O)cc(CN(C)[C@@H](C)c2ccc3ccccc3c2)n1	1506418371	SEHICHSBKNNAIG-ZDUSSCGKSA-N	307.397	3.837	0	50	DHAA	
COc1cccc2ccc(N(C)CCN(C)C3CCCC3)nc12	1529095702	TZEYOCUEZJWUMZ-UHFFFAOYSA-N	313.445	3.554	0	50	DHAA	
CC(C)C1(C(=O)Nc2cncc(-c3c[nH]c4nccc-4c3)c2)CC1	1875270377	ZSRSEYQLUWLOFQ-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
O=C(OCC[C@H]1CCCOC1)c1ccc2ccc(Cl)cc2n1	1875278426	YQEPTLNUEABOTE-GFCCVEGCSA-N	319.788	3.862	0	50	DHAA	
Cc1[nH]c2ccc(NC(=O)c3cccc(CCN)c3)c(C)c2c1C	1875312755	TWMOUPNPTPAQPJ-UHFFFAOYSA-N	321.424	3.847	0	50	DHAA	
C=CC(=O)N(Cc1cnc(C(C)C)s1)c1ccn(C(C)C)n1	1875382896	WEXNGWKIASVXGN-UHFFFAOYSA-N	318.446	3.763	0	50	DHAA	
CN(C)c1nc(-c2c[nH]c3ncc(Br)cc23)cs1	2325850522	AIYGPTHVOJYUOJ-UHFFFAOYSA-N	323.219	3.515	0	50	DHAA	
O=C1c2ccccc2C(=O)N1CNc1cc(Cl)cc(Cl)c1	448910	CLGOCEPZFGLSCA-UHFFFAOYSA-N	321.163	3.659	0	50	DHAA	
C[C@H]1CCC[C@H](C)N1C(=O)c1noc2c1CCc1ccccc1-2	2465931	RQMZBVZHJPYJPW-STQMWFEESA-N	310.397	3.843	0	50	DHAA	
COc1cc(Br)ccc1NC(=O)OC(C)(C)C	2580922	LFWHJZGNFWTUIO-UHFFFAOYSA-N	302.168	3.805	0	50	DHAA	in-vitro
COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1	3282379	WGPNEZWCUKOYMS-UHFFFAOYSA-N	303.789	3.598	0	50	DHAA	biogenic
COc1ccc(C(=O)OCC(=O)c2cccc3ccccc23)cc1	4593200	QAPMFSLLVQVNOD-UHFFFAOYSA-N	320.344	3.888	0	50	DHAA	
CCC(=O)Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1	6710412	AVINRYLCYUKQNU-UHFFFAOYSA-N	301.733	3.892	0	50	DHAA	
Cc1c(C)n(CC(C)C)c2ncn3nc(-c4ccco4)nc3c12	6719859	YOGHONLJCHJCOG-UHFFFAOYSA-N	309.373	3.612	0	50	DHAA	
CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccc2cccnc12	9419722	MIPSPANWDLYHIU-MRXNPFEDSA-N	321.405	3.994	0	50	DHAA	
Fc1ccc(CC[C@@H]2CCCN(Cc3c[nH]cn3)C2)cc1F	12297171	QNUNXGPXVQIVIR-AWEZNQCLSA-N	305.372	3.533	0	50	DHAA	
Cc1oc(-c2ccoc2)nc1CN(C)C[C@@H]1Cc2ccccc2O1	19146019	MQFMJYIXEMUCSC-INIZCTEOSA-N	324.380	3.679	0	50	DHAA	
Cc1[nH]c2ccc(-c3nc(Cc4ccccn4)no3)cc2c1C	19771064	CYZPEQLZWOGSHH-UHFFFAOYSA-N	304.353	3.821	0	50	DHAA	
CCc1onc(C)c1[C@H]1CCCN1C(=O)NCc1ccccc1	33270642	ZVPNHUGLQXVPGF-OAHLLOKOSA-N	313.401	3.592	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2scc(Br)c2C1	35269710	OZMHRZWKQLSLQP-UHFFFAOYSA-N	318.236	3.804	0	50	DHAA	
Cc1cnccc1CN(C)C(=O)c1ccc(-c2ccccc2)[nH]1	67739708	NHKMNRMBRJVFIY-UHFFFAOYSA-N	305.381	3.657	0	50	DHAA	
CCOC[C@H]1CCCN1C(=O)c1[nH]c2c(C)ccc(C)c2c1C	91487015	SGAZYFDMNVHESD-OAHLLOKOSA-N	314.429	3.734	0	50	DHAA	
CCc1noc(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1	164881471	QXGSQFCFDVBBBW-UHFFFAOYSA-N	322.430	3.644	0	50	DHAA	
COc1ccc(CNc2ncnc3cccc(C)c23)c(OC)c1	170652369	ZAWKCGFKZCGTDR-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)c1ccc(F)c(Cl)c1	215183060	ICWGEEUUJSOVPK-JTQLQIEISA-N	309.772	3.652	0	50	DHAA	
CC(C)CC[C@H](NCc1nnc2n1CCCCC2)c1ccoc1	225631673	BQZQGPPWEMFUJB-INIZCTEOSA-N	316.449	3.865	0	50	DHAA	
CC(C)n1c([C@H](C)NC(=O)[C@@]2(C)C[C@H]2F)nc2ccccc21	424691952	ZXLSWQQCUKJECK-KHIZAZIESA-N	303.381	3.543	0	50	DHAA	
C[C@]1(CCc2ccccc2)CCN([C@@H](C(=O)O)c2cccnc2)C1	652431899	VMFZOHMFFXTWSA-QUCCMNQESA-N	324.424	3.552	0	50	DHAA	
CCCc1cc2c(=O)n(CCCC[C@H]3CCCO3)cnc2s1	670435757	PZNJGRWKTRHYDU-ZDUSSCGKSA-N	320.458	3.760	0	50	DHAA	
Cc1cc(=O)nc(-c2ccc(-c3c(C)cc(O)cc3C)cc2)[nH]1	1772702621	UNCZOESXKDIVNY-UHFFFAOYSA-N	306.365	3.735	0	50	DHAA	
CC(C)c1ccc(-c2ccc(NC(=O)[C@@H]3CCCNC3)nc2)cc1	1875353805	GQTBTWMADYYNNK-GOSISDBHSA-N	323.440	3.810	0	50	DHAA	
O=c1c(F)cc2ccccc2n1Cc1coc(-c2ccccc2)n1	2325821327	FPAWPMYXWCZMOF-UHFFFAOYSA-N	320.323	3.844	0	50	DHAA	
CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCCCC2	35358	QYYNYBFOCACFMF-UHFFFAOYSA-N	307.415	3.542	0	50	DHAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NCCc1ccccc1	42857	PSWAZRAOBUPKLM-OCCSQVGLSA-N	312.240	3.937	0	50	DHAA	
Cc1ccc(OC(=O)c2ccco2)c(-n2nc3ccccc3n2)c1	55200	MULPXTXVBRGCQG-UHFFFAOYSA-N	319.320	3.541	0	50	DHAA	
O=C(NC1CCCC1)C1CCN(Cc2ccccc2Cl)CC1	236067	RZGXAHYIJWXEDB-UHFFFAOYSA-N	320.864	3.611	0	50	DHAA	
CCOc1ccc(N2C(=O)S/C(=C\c3ccco3)C2=O)cc1	1104238	QWIDKSQZFWZIAY-UVTDQMKNSA-N	315.350	3.919	0	50	DHAA	
CCCCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1	2881607	FRQJKYPMAYDHTD-UHFFFAOYSA-N	301.361	3.935	0	50	DHAA	
Cc1cccc(-c2noc(CNC(=O)c3ccc(C)c(C)c3)n2)c1	4838160	DRGHKGVIJHIFRC-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
CCOc1cc(C=O)ccc1OCCCCN1CCC[C@H](C)C1	4841020	HXARIUNNYOFFKL-INIZCTEOSA-N	319.445	3.789	0	50	DHAA	
CCc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1	5077931	GBMJLKHMBRIKQZ-UHFFFAOYSA-N	322.408	3.818	0	50	DHAA	
CC(C)c1cc(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)cs1	6256971	IEJIKBYYYPRUHN-NSHDSACASA-N	309.460	3.972	0	50	DHAA	
Cc1cc2c(SCC(=O)NC3CCCCC3)ncnc2s1	6677916	SSWAEDSWAWTQEJ-UHFFFAOYSA-N	321.471	3.541	0	50	DHAA	
Cc1ccc(C2=Nn3c(nnc3-c3ccc(F)cc3)SC2)cc1	9289568	GASZZMJTHCPOPE-UHFFFAOYSA-N	324.384	3.751	0	50	DHAA	
CC(C)(C)C(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21	14972579	SEMPQWFJNXDGLZ-INIZCTEOSA-N	309.413	3.683	0	50	DHAA	
CC[C@H](Nc1cc(C)nc(N2CCCCC2)n1)c1cccnc1	65418782	GRNXOKPMYBBFRL-INIZCTEOSA-N	311.433	3.734	0	50	DHAA	
FC(F)(F)c1ccccc1CN1CCC[C@H](Cn2ccnc2)C1	97600954	KTSCPIDAKUNRMB-AWEZNQCLSA-N	323.362	3.814	0	50	DHAA	
C[C@H](c1ccccc1)N(C)C(=O)c1ccncc1C(F)(F)F	225553879	DMTYWYHVHGRLQE-LLVKDONJSA-N	308.303	3.934	0	50	DHAA	
CCc1ccc(Cl)c(CC)c1NC(=O)N1CC[C@H](O)[C@@H](C)C1	225610415	OQHZEJARZFIVDS-NHYWBVRUSA-N	324.852	3.699	0	50	DHAA	
COc1c(C)cnc(CN(C)Cc2cnc3ccccc3c2)c1C	350461950	OUOVKFXTPJKHKB-UHFFFAOYSA-N	321.424	3.887	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(CC(N)=O)cc2)cc1)N1CCCCC1	426443396	OUNVISZFBRETHF-MRXNPFEDSA-N	322.452	3.928	0	50	DHAA	
COc1ccc(Cl)c2c1CCC[C@H]2NCc1cc(C)nn1C	903166947	VBSKASCBSYWNRC-OAHLLOKOSA-N	319.836	3.558	0	50	DHAA	
O=C(C[C@@H]1CCC(F)(F)C1)NCc1ccc2ccccc2n1	1615583545	KVRRJJUOWDFCEV-LBPRGKRZSA-N	304.340	3.677	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccc(Cl)cc1)C2	1704300008	XCZQSMPBBPOQCI-WBVHZDCISA-N	307.821	3.761	0	50	DHAA	
NC(=O)/C=C/c1ccccc1OCc1c(F)cccc1Cl	1772491364	RXTNEIWEHLFXCO-CMDGGOBGSA-N	305.736	3.557	0	50	DHAA	
CO[C@@H](COC(=O)c1cc(C)ccc1O)c1ccc(Cl)cc1	2325874218	DZEGAXZCFWCMMH-INIZCTEOSA-N	320.772	3.899	0	50	DHAA	
Cc1[nH]nc(-c2ccc(O)cc2O)c1Oc1ccc(F)cc1	42277	GJKRGPNMAMNZDR-UHFFFAOYSA-N	300.289	3.728	0	50	DHAA	
S=C(NCCc1ccccc1)NCc1ccc(Cl)cc1	306621	LNYSPZUCGRUXEM-UHFFFAOYSA-N	304.846	3.547	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)c1ccc(F)cc1	460674	IAGXIJJCPORBNF-UHFFFAOYSA-N	300.333	3.817	0	50	DHAA	
Cc1ccc2c(c1)c1c(n2C[C@H](O)CNC(C)(C)C)CCCC1	571477	LUUZEOJMIHNBFS-OAHLLOKOSA-N	314.473	3.578	0	50	DHAA	
COc1cccc(NC(=S)Nc2ccc(N(C)C)cc2)c1	618721	CPBOSUWSHBBTOU-UHFFFAOYSA-N	301.415	3.570	0	50	DHAA	
CCN(CC)CCOC(=O)[C@@H](c1cccs1)[C@H]1C=CCC1	2039597	PAQHBGYZMGCRMG-GOEBONIOSA-N	307.459	3.683	0	50	DHAA	
O=C(Nc1nccs1)c1c2c(nc3ccccc13)CCCC2	3208972	LGPIFVVGQHRDOK-UHFFFAOYSA-N	309.394	3.822	0	50	DHAA	
CC(=O)N[C@]1(c2ccccc2)CCN(C)[C@H](c2ccccc2)[C@H]1C	4011763	LTMCHGVWSAGBIT-TYCQWZJGSA-N	322.452	3.731	0	50	DHAA	
N[C@@H](Cc1ccccc1)c1nnc(SCc2ccccc2)o1	5119788	QCDLTXPIKZXMDO-HNNXBMFYSA-N	311.410	3.604	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1	12138338	FCWMYTROFIQVFP-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
O=C(N[C@H]1CCCc2nc(-c3ccccc3)ncc21)C1CCCC1	12703482	RGLCFUPJIUVVAV-SFHVURJKSA-N	321.424	3.827	0	50	DHAA	
CC(C)(C)OC(=O)NCCc1ccc(Br)cc1	15442615	MRQBIMZMDWOQLF-UHFFFAOYSA-N	300.196	3.516	0	50	DHAA	
CC(C)(C)C(=O)N[C@H](c1ccc(Cl)cc1)c1cccnc1	15839926	JYBZZGSYYXHONM-OAHLLOKOSA-N	302.805	3.987	0	50	DHAA	
CCc1ccc(C(=O)N2CCN(Cc3ccc(C)cc3)CC2)cc1	16580346	FJKGEVYDLJKDDD-UHFFFAOYSA-N	322.452	3.515	0	50	DHAA	
CCc1nc(CN2Cc3cc(Cl)ccc3O[C@H](C)C2)c(C)[nH]1	23337589	YIFVITKUPMECAY-LLVKDONJSA-N	319.836	3.717	0	50	DHAA	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1nc(-c2ccncc2)no1	65417274	SNMDECJCKGLFKG-HOTGVXAUSA-N	324.428	3.556	0	50	DHAA	
C[C@H](c1ccccn1)N(C)Cc1cc(F)ccc1-n1cccn1	65453337	QFGSZDDXXRWHHK-CQSZACIVSA-N	310.376	3.599	0	50	DHAA	
Cc1nc[nH]c1-c1nccn1[C@@H](C)Cn1ccc2ccccc21	71752834	TZVJZSAOWVZEAB-ZDUSSCGKSA-N	305.385	3.798	0	50	DHAA	
COC[C@@](O)(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1	71767151	VBIZCWZPGGDLKZ-LEWJYISDSA-N	319.404	3.748	0	50	DHAA	
COc1cc(C)sc1C(=O)N1CCCC[C@@H]1c1ccccn1	72475085	JEHNLNJUUDNMKN-CQSZACIVSA-N	316.426	3.828	0	50	DHAA	
COc1ccnc(CN2CCCCC[C@@H]2c2ccco2)c1OC	77504019	YCFRACWKEXTVGA-OAHLLOKOSA-N	316.401	3.809	0	50	DHAA	
C[C@H](Nc1nnc(C(C)(C)C)o1)c1ccccc1-n1cccn1	91505567	NDLKHLNUFOXFOW-LBPRGKRZSA-N	311.389	3.726	0	50	DHAA	
CCCc1cnc(C)nc1C[C@@H]1COc2c(cccc2OC)C1	95376886	VDCMJAIRQQSZRY-CQSZACIVSA-N	312.413	3.540	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)Nc2ccc(C)cc2F)C1	96140103	MFOFSBVIWYPORE-CQSZACIVSA-N	308.397	3.805	0	50	DHAA	
C[C@H]1[C@H](C(=O)N(C=O)c2cccc(Cl)c2)[C@H]2C=C[C@H]1C21CC1	103216832	MUPWWESKFYTUIR-MPESAESLSA-N	315.800	3.678	0	50	DHAA	
CCCCc1noc(CNc2c(F)cccc2N2CCCC2)n1	109746172	DDIVEIWQGUFNFM-UHFFFAOYSA-N	318.396	3.764	0	50	DHAA	
Cc1noc(-c2cccnc2NCc2ccccc2OC(C)C)n1	174695343	NYBWDRPFNAUTSZ-UHFFFAOYSA-N	324.384	3.839	0	50	DHAA	
Cc1ccc2cccc(OCc3nnc(C4CCC4)n3C)c2n1	181438194	DOUPEWFIGATNQD-UHFFFAOYSA-N	308.385	3.518	0	50	DHAA	
CC[C@@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(OC)cc1	278552742	VXQADLGGLFXVBG-QZTJIDSGSA-N	303.377	3.609	0	50	DHAA	
CO[C@@H](CNC(=O)c1c(C)coc1C)c1ccc(Cl)cc1	284452081	VTGOELSKIMFCAN-AWEZNQCLSA-N	307.777	3.667	0	50	DHAA	
Cc1nc([C@H]2CCCN2Cc2ccc(-c3cc[nH]n3)o2)cs1	328588894	YHQUNGDGHFRKID-OAHLLOKOSA-N	314.414	3.772	0	50	DHAA	
CN1C(=O)N([C@H]2C[C@@H]2C2CCCCC2)C(=O)C12CCCCC2	431351431	ABXJXZUKHGVYQR-CABCVRRESA-N	304.434	3.552	0	50	DHAA	
Cc1ncc(CNC(=O)N2CCC[C@@H]2c2c(C)cccc2C)o1	661309014	LGCBNTYRLIRANP-MRXNPFEDSA-N	313.401	3.647	0	50	DHAA	
CCSc1ccccc1NC(=O)c1cccc2nccnc12	823426691	AKEGCUILHLOWFQ-UHFFFAOYSA-N	309.394	3.994	0	50	DHAA	
Cc1cnn(C2CCCC2)c1NC(=O)CCc1scnc1C	1529171817	DGIGOLYSLKIZNE-UHFFFAOYSA-N	318.446	3.643	0	50	DHAA	
C[C@H]1N=C(c2cccs2)c2c(sc3c2CCCC3)NC1=O	1615055636	OXJWRQZIZJMWAH-SECBINFHSA-N	316.451	3.866	0	50	DHAA	
CSC(C)(C)CN[C@@H](c1ccc(O)cc1)c1cccnc1	1615587815	SGLZCZYOMVVVBB-INIZCTEOSA-N	302.443	3.608	0	50	DHAA	
O=C(NCc1ccc2occc2c1)NC[C@H]1CCC[C@H](F)C1	1616044878	OAGHZJAJZFZBBK-WFASDCNBSA-N	304.365	3.760	0	50	DHAA	
Cc1ccc(F)cc1CN(C)[C@@H]1C[C@@H]2C[C@H](N(C)C)C[C@@H]2C1	1704327360	BYBHAQGGNMTUEI-FDCRZUCXSA-N	304.453	3.685	0	50	DHAA	
COc1cnccc1[C@H](C)Nc1ccc(N2CCCCC2)nc1	1875285638	URCQYFPYMQOKLX-AWEZNQCLSA-N	312.417	3.649	0	50	DHAA	
CC[C@H](C)C[C@H](C)C(=O)N[C@H]1C[C@H](c2cccc(C(=O)O)c2)C1	2325880150	WVZXNQCOZYITSE-PYTWLRIVSA-N	317.429	3.819	0	50	DHAA	
CC(C)COC(=O)c1cccc(NC(=O)Cc2ccccc2)c1	191417	OYUODHBNNQRJET-UHFFFAOYSA-N	311.381	3.681	0	50	DHAA	
Cc1cccc(C(=O)NC(=S)Nc2ccc(F)c(Cl)c2)c1	1049967	MXVPLONSBPDIAN-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)NCc2ccc(F)cc2)cc1	1065839	AOKWHNMSACHSFZ-CYBMUJFWSA-N	303.402	3.931	0	50	DHAA	
CCOC(=O)c1cnc(SC)nc1Sc1ccc(F)cc1	1398546	WLGGYGKOVKWYGJ-UHFFFAOYSA-N	324.402	3.666	0	50	DHAA	
COc1cccc(COc2ccc(Br)cc2C=O)c1	2558298	XHYZANDEQVEKJH-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(C)c2n1	2741093	JPLRHJYCQDEHBY-UHFFFAOYSA-N	321.302	3.971	0	50	DHAA	
CC(=O)CSc1sc(=S)sc1SCC(C)=O	2945515	ISMOLAZFQXBKTE-UHFFFAOYSA-N	310.512	3.901	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc(C)c(C)c2)[C@H](C(=O)O)C1	4902183	BLAIRZLICJJZPO-HZPDHXFCSA-N	301.386	3.689	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)c3ccc(C)cc3C)n2)cc1	6743679	SCSCIYINWIWGGR-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
O=C(Nc1ccc(C(=O)OC2CCCCC2)cc1)c1cccnc1	8904088	VMTARHPKDIMWLI-UHFFFAOYSA-N	324.380	3.823	0	50	DHAA	
COc1cccc([C@@H](C)Nc2nncc(-c3ccccc3)n2)c1	11843469	BXBNLSCGPMAWHX-CYBMUJFWSA-N	306.369	3.720	0	50	DHAA	
COc1cc(CNC(=O)c2ccc(F)cc2)ccc1OC(C)C	12382785	IDHNZSOXLKOAIQ-UHFFFAOYSA-N	317.360	3.552	0	50	DHAA	
COc1cccc2c(C)cc(N(C)CCc3ccccn3)nc12	16667745	LNWXCIZDOXCPSV-UHFFFAOYSA-N	307.397	3.626	0	50	DHAA	
Clc1cccc(CNCCNCc2cccc(Cl)c2)c1	20365441	WCBIPPOEAIYUNE-UHFFFAOYSA-N	309.240	3.873	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)on1	33269731	KJTJKOWWEUOKNO-HNNXBMFYSA-N	323.352	3.615	0	50	DHAA	
CN(CCO)C(c1ccccc1)(c1ccccc1)c1ccccc1	55392580	PUSMBGWSVOJTKY-UHFFFAOYSA-N	317.432	3.903	0	50	DHAA	
Cc1cnccc1Cn1ccnc1-c1ccc([C@H](C)N(C)C)cc1	72151533	DHTSEVTWRXHWCG-INIZCTEOSA-N	320.440	3.924	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)C(=O)CCc1ccco1	72457057	CAMZOTXNVXEPRF-UHFFFAOYSA-N	310.353	3.526	0	50	DHAA	
CC(=O)N[C@@H](C)c1ccc(CCOc2ccc(F)cc2)cc1	77458561	CWRQGMBMWKNRHE-ZDUSSCGKSA-N	301.361	3.644	0	50	DHAA	
Oc1cccc(-c2nccn2CCCc2nc3ccccc3[nH]2)c1	77504325	BCRJVPOEWSUEPM-UHFFFAOYSA-N	318.380	3.765	0	50	DHAA	
COc1ccc2c(C)c(C(=O)NCCCc3ccccn3)oc2c1	91626388	GQLIWTSXXJFFMZ-UHFFFAOYSA-N	324.380	3.507	0	50	DHAA	
CCCN(C(=O)[C@@H](c1ccc(F)cc1)N(C)C)C1CCCC1	95383352	KJCXLIMMUMVFIF-QGZVFWFLSA-N	306.425	3.610	0	50	DHAA	
Cc1cc(-c2noc([C@@H](C)OC[C@H]3CCCCO3)n2)ccc1F	109557965	BXHQYUXGRZOGNZ-TZMCWYRMSA-N	320.364	3.831	0	50	DHAA	
Cc1ocnc1CNC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3	134409557	ALZSMOHFQSUVBF-LLVKDONJSA-N	323.396	3.519	0	50	DHAA	
C[C@@H](c1cccnc1)N(C)C(=O)CCc1ccc2[nH]ccc2c1	180058365	XHXLCKYFRYDFRB-AWEZNQCLSA-N	307.397	3.715	0	50	DHAA	
CCOc1ccc(CN(C)Cc2nc(C3CC3)no2)cc1Cl	215570777	KYDZLJBSWFDHFF-UHFFFAOYSA-N	321.808	3.631	0	50	DHAA	
CCC[C@H]1CN(C(=O)c2cc3cc(C)ccc3o2)C[C@@H]1N(C)C	222235549	XJBRCVUQEFKIAK-HOCLYGCPSA-N	314.429	3.544	0	50	DHAA	
C[C@@H](c1ccc(Cl)cc1)[C@@H](C)N(C)C(=O)c1ccc(CN)o1	237573058	WITIWHTWCLSDHD-VXGBXAGGSA-N	320.820	3.656	0	50	DHAA	
CCCCN(Cc1ccc(F)cc1)Cc1cc(O)c(OC)cn1	244708052	KMRCXAAOAUZBBZ-UHFFFAOYSA-N	318.392	3.737	0	50	DHAA	
FC(F)Oc1cc(Br)cc(OC(F)(F)F)c1	263624302	PCYUSWYNPCJQHR-UHFFFAOYSA-N	307.012	3.949	0	50	DHAA	
COCCN(Cc1cccnc1)Cc1cc2cc(C)ccc2n1C	824405537	WOZFINOJZLFUMZ-UHFFFAOYSA-N	323.440	3.530	0	50	DHAA	
Cc1ncsc1CN(C)Cc1nccc(Cl)c1Cl	952879916	HZMPNOOHQFFYFI-UHFFFAOYSA-N	302.230	3.785	0	50	DHAA	
Cc1[nH]nc(CNc2nc(C(F)F)nc3ccc(F)cc23)c1C	1262704883	OIONBDKKAMNUNN-UHFFFAOYSA-N	321.306	3.659	0	50	DHAA	
C[C@@H](CCN(C)Cc1c(Cl)cncc1Cl)N1CCCC1	1506419712	VOVHOYDHORQQOH-LBPRGKRZSA-N	316.276	3.695	0	50	DHAA	
Cc1cc(=NCc2cncn2CC(C)C)c2cc(F)ccc2[nH]1	1529133092	BDMMAKCPGNUZFX-UHFFFAOYSA-N	312.392	3.569	0	50	DHAA	
CCCC[C@@H]1CN(c2nccc3ncccc23)C[C@H](C2CC2)O1	1875247953	WJCBFKAYDJNVTN-CRAIPNDOSA-N	311.429	3.804	0	50	DHAA	
C[C@H]1CC[C@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1	1875337141	OEUFDUVYAKPOBM-KBPBESRZSA-N	310.397	3.620	0	50	DHAA	
C[C@@H](Nc1cccc(-c2n[nH]c3c2COCC3)c1)c1cccnc1	2325803327	AECYWKOBNXNCTR-CYBMUJFWSA-N	320.396	3.718	0	50	DHAA	
Cn1c(-c2ccc(-c3ccncc3)cc2F)nc2ncccc21	2325854783	UNPQSWQHGFDJGF-UHFFFAOYSA-N	304.328	3.836	0	50	DHAA	
Cc1ccc(-c2csc3ncnc(NCCC(=O)O)c23)cc1	132535	APQCJAMNRWDGGT-UHFFFAOYSA-N	313.382	3.553	0	50	DHAA	
COc1ccc(NCc2n[nH]nc2-c2ccccc2)cc1Cl	3849625	MVKUWMHOVMADAC-UHFFFAOYSA-N	314.776	3.746	0	50	DHAA	
O=c1ccc(-c2ccc(Cl)cc2)nn1Cc1ccccc1F	5388424	WXCPVGIKHRFVSV-UHFFFAOYSA-N	314.747	3.751	0	50	DHAA	
Cc1ccc(COc2ccsc2-c2nnc(S)n2C)cc1	5738476	RNABEWAYSFRATO-UHFFFAOYSA-N	317.439	3.720	0	50	DHAA	
CCCOc1ccc2nc(C)c(CN3CCCC3)c(O)c2c1	8717133	BAVAMAALSDWTFI-UHFFFAOYSA-N	300.402	3.633	0	50	DHAA	
Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)nc(Cl)n1	71788856	BKTUXWHCIYIDLV-UHFFFAOYSA-N	311.813	3.553	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2ccc[nH]2)CC1	77504675	ULJBUGIMZFKTNA-UHFFFAOYSA-N	300.427	3.720	0	50	DHAA	
O=C(c1cccs1)[C@@H]1CCCN(C(=O)c2ccc(Cl)o2)C1	97527801	HMLYMTCCBWWCAR-SNVBAGLBSA-N	323.801	3.730	0	50	DHAA	
Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1CCc1ccccc1	100072445	RLXVUFQWJXHLRP-UHFFFAOYSA-N	318.380	3.548	0	50	DHAA	
Cc1csc([C@H](NC(=O)CO[C@@H]2CCC[C@@H](C)C2)C2CC2)n1	110622459	KXROOZBYGRZDSN-DJSGYFEHSA-N	322.474	3.614	0	50	DHAA	
CC(C)c1nnc(CN[C@@H](C)c2ccc(F)cc2Cl)n1C	183797668	FEVXABKZUBDZBR-JTQLQIEISA-N	310.804	3.582	0	50	DHAA	
Cc1c(Cl)cccc1C(=O)Nc1c[nH]nc1-c1ccccn1	194770634	CQFNJDQCQROCKO-UHFFFAOYSA-N	312.760	3.686	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](N[C@H](c1cccnc1)c1ncc[nH]1)CCC2	195085820	NFHPSMSZWNJHII-RBUKOAKNSA-N	318.424	3.870	0	50	DHAA	
Cc1ccc2oc(CN3CCC[C@H](c4ncn[nH]4)C3)c(C)c2c1	216146784	NSXVJKFYEFIKHC-AWEZNQCLSA-N	310.401	3.547	0	50	DHAA	
CCCN(Cc1ccc(SC)cc1)C(=O)[C@H]1CCC[C@H](O)C1	219462214	UKGIZEVLCMXFST-HOTGVXAUSA-N	321.486	3.698	0	50	DHAA	
CSc1ncccc1C(=O)N1CC[C@H]1c1ccc(F)cc1	222368987	IASXTYAWZPNHDK-AWEZNQCLSA-N	302.374	3.530	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1c1ccccc1)N1CC[C@@H](c2ccccc2)C1	229787932	XXNWHIRSFGRPSO-CEXWTWQISA-N	306.409	3.742	0	50	DHAA	
Cc1cccc([C@H]2CCCN2C(=O)[C@@H]2CCCC(F)(F)C2)n1	240540907	GQDXAEACBZKGCL-UKRRQHHQSA-N	308.372	3.879	0	50	DHAA	
COc1cc(NC(C)=O)ccc1N[C@@H](C)c1cccc(O)c1	253432703	MXCONYAZYWRODH-NSHDSACASA-N	300.358	3.532	0	50	DHAA	
CCS(=O)(=O)c1ccc(NC(C2CCC2)C2CCC2)cc1	314407896	PCHMFWOCWUNDJB-UHFFFAOYSA-N	307.459	3.861	0	50	DHAA	
C[C@H](NC(=O)c1ccsc1CC(=O)O)c1ccccc1Cl	393351569	OWGFJDIBCBGNHK-VIFPVBQESA-N	323.801	3.520	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N[C@H]3CCOC3)c2)c(Cl)c1	584890432	LYUGHJLZQRWSLC-HNNXBMFYSA-N	315.800	3.834	0	50	DHAA	
Cc1cccc(-c2nnc([C@H](C)N(C)Cc3cccc(O)c3)o2)c1	746457348	PAQOBPFHLGJXQD-AWEZNQCLSA-N	323.396	3.944	0	50	DHAA	
CC[C@H](NC(=O)c1cc(C)nc(C)c1)c1nc(C)c(C)s1	822668802	GOWBKTWWASAJIE-AWEZNQCLSA-N	303.431	3.653	0	50	DHAA	
O[C@@H](c1ccccc1)[C@H](N[C@H]1COC2(CCC2)C1)c1ccccc1	850470460	DWJRECHTIXAXPW-AQNXPRMDSA-N	323.436	3.763	0	50	DHAA	
CCc1sc(Nc2cnn(C3CCOCC3)c2C)nc1C	1615569726	RMGNNHDOEWPJCA-UHFFFAOYSA-N	306.435	3.614	0	50	DHAA	
Cc1nc([C@]2(c3cccs3)CC2(C)C)n(CC(F)(F)F)n1	1857668625	XIYRWJAXUPGSNQ-CYBMUJFWSA-N	315.364	3.926	0	50	DHAA	
C[C@H]1c2ccccc2C[C@H]1NC(=O)N[C@H]1c2ccccc2C[C@H]1F	1875267278	QAPKRDAEYJZJGD-FTNBBQJZSA-N	324.399	3.650	0	50	DHAA	
COc1ccc(C)cc1CN(C)c1nc2ccc(F)cc2n1C	1875331862	XFPDPEJEBCDYMQ-UHFFFAOYSA-N	313.376	3.666	0	50	DHAA	
Cc1cc(Oc2ccccc2)nc(N[C@@H](C)c2cnccn2)n1	1875333967	RZXCJELEDQROLN-ZDUSSCGKSA-N	307.357	3.540	0	50	DHAA	
c1ccc([C@@H]2Cc3ccccc3N(Cc3csnn3)C2)cc1	2325823809	FQBIZVNUEBRNFJ-MRXNPFEDSA-N	307.422	3.885	0	50	DHAA	
CN(Cc1ccc(Cl)c(F)c1)C1=NC[C@H](c2ccccc2)N1	2325863620	QBLDAFBGUJWJLG-MRXNPFEDSA-N	317.795	3.611	0	50	DHAA	
c1ccc(C2(c3csc(-c4ccncc4)n3)CCNCC2)cc1	2356163402	ZUHNRPRFLKBEIF-UHFFFAOYSA-N	321.449	3.875	0	50	DHAA	
O=C1C[C@H](c2ccc(Cl)cc2)c2cc3c(cc2N1)OCO3	104622	QRECZJIHMJHHER-LLVKDONJSA-N	301.729	3.543	0	50	DHAA	
FC(F)(F)c1nc(NCc2cccnc2)c2ccccc2n1	151341	NFAOVQOCYRYYHW-UHFFFAOYSA-N	304.275	3.656	0	50	DHAA	
CCc1ccc(NC(=O)CCSc2nnc(C)s2)cc1	459624	HWHQIEJOXJACDA-UHFFFAOYSA-N	307.444	3.530	0	50	DHAA	
Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCCC2)cc1	465949	NCEKNDAWAYORGA-UHFFFAOYSA-N	317.410	3.572	0	50	DHAA	
CCOc1ccc(-c2nc(Cc3ccc(OC)cc3)no2)cc1	5101235	VZYKUMGFEIYYII-UHFFFAOYSA-N	310.353	3.735	0	50	DHAA	
CSc1cccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)c1	12380884	YOBWPADCAZJIAL-LLVKDONJSA-N	305.374	3.954	0	50	DHAA	
O=C(CCOc1ccccc1)N1CCC[C@H](Nc2ccccc2)C1	12436020	VYOGKTVSNIVHBQ-SFHVURJKSA-N	324.424	3.559	0	50	DHAA	
COc1cccc(-c2noc3c2CN(Cc2ccco2)CC3)c1	12715098	UAFYPJIHVDKFFJ-UHFFFAOYSA-N	310.353	3.502	0	50	DHAA	
CC[C@@H](NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1	13330159	QSNMVLPQWUMDCM-GFCCVEGCSA-N	315.847	3.831	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Cc2ccccc2Cl)no1	21718881	LJXHONKYYPKJBL-HNNXBMFYSA-N	304.777	3.543	0	50	DHAA	
Cc1cc(-n2cnnc2)ncc1-c1cccc(C(F)(F)F)c1	67920290	OLIDZRLTJWGYAL-UHFFFAOYSA-N	304.275	3.657	0	50	DHAA	
Clc1cc2c(cc1CN1CCC[C@@H]1c1ccccn1)OCO2	72148434	HUIUDFZNFLODAX-OAHLLOKOSA-N	316.788	3.801	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(c2ccc3c(n2)CCCC3)C1	95512319	GXYXLAHPAMZIKG-MRXNPFEDSA-N	310.445	3.561	0	50	DHAA	
Cc1noc(-c2ccnc(-c3ccc(C)c4ncccc34)c2)n1	97785537	SFIPEGRIISDLBA-UHFFFAOYSA-N	302.337	3.964	0	50	DHAA	
CO[C@H](C)c1cccc(NC(=O)c2cccc(-n3cccn3)c2)c1	116638369	MYRQRGGHGLQLKK-CQSZACIVSA-N	321.380	3.832	0	50	DHAA	
Cc1nc(N2CCOCC2)ccc1N[C@H](C)c1ccccc1F	120890370	JHSBHEVPSPLLLS-CYBMUJFWSA-N	315.392	3.539	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21	169682312	CZORMLIIFXZLBC-VDERGJSUSA-N	313.784	3.598	0	50	DHAA	
C[C@@H](Cc1ccsc1)N(C)Cc1ccc([S@](C)=O)cc1	170591425	QXRXJSRWRGQYQC-RBZFPXEDSA-N	307.484	3.549	0	50	DHAA	
COc1ccc2c(c1)CN(C(=O)Nc1ccc3[nH]ccc3c1)CC2	171384535	VLHNFTDDZPRFFE-UHFFFAOYSA-N	321.380	3.767	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)Cc1nccn1Cc1ccccc1	177349037	MPEYUCZDQPLNFI-INIZCTEOSA-N	306.413	3.519	0	50	DHAA	
Cc1noc2ncc(C(=O)NCc3cccc4ccccc34)cc12	193226540	VQPBRWDFRAQIRC-UHFFFAOYSA-N	317.348	3.614	0	50	DHAA	
Cc1ccc(CN(C)Cc2cncn2Cc2ccccc2)s1	244626661	FQCBPUHRTMQQHS-UHFFFAOYSA-N	311.454	3.933	0	50	DHAA	
OC[C@@H]1CN(Cc2sccc2Cl)C[C@H]1c1ccsc1	248656120	CTPWFAHLOMYFCW-RYUDHWBXSA-N	313.875	3.671	0	50	DHAA	
Nc1nccc(-c2ccc(-c3ccccc3C(F)(F)F)nc2)n1	390822245	DALBVTLGWLUOIT-UHFFFAOYSA-N	316.286	3.807	0	50	DHAA	
CC1CC(n2nnc3c2CN([C@@H](C)c2ccc(F)cc2)CC3)C1	640038130	YIWYILVKKDVPOQ-UYJPIKCFSA-N	314.408	3.508	0	50	DHAA	
Cc1cc(N[C@@H]2CCCc3cn(C(C)C)nc32)nc(C2CC2)n1	780764809	JOGNHKPHSXRIAG-OAHLLOKOSA-N	311.433	3.929	0	50	DHAA	
CC(C)C[C@H](NC(=O)c1ccncc1Cl)c1cccnc1	821004110	OPFBZXCPSBDJOP-HNNXBMFYSA-N	303.793	3.647	0	50	DHAA	
Cc1cccc2oc(C(=O)N[C@H](C)c3noc(C(F)F)n3)cc12	822512551	AWAYXKVGJLSIFZ-MRVPVSSYSA-N	321.283	3.553	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ccco1)NCCc1ccccn1	827802443	MNPZUNNVFYUMLE-SFHVURJKSA-N	320.392	3.556	0	50	DHAA	
Cc1c(F)cccc1C(=O)Nc1cccc(CN2CCCC2)c1	828172249	NNHUVEFVKTZCDD-UHFFFAOYSA-N	312.388	3.982	0	50	DHAA	
CN(CCOCc1ccccc1)C[C@H]1CCN(c2ccccc2)C1	1308602460	BLDJQANORJLUPL-HXUWFJFHSA-N	324.468	3.662	0	50	DHAA	
Oc1ncccc1-n1ccnc1-c1ccc(CC(F)(F)F)cc1	1857703004	DOONCRKWRLZMAB-UHFFFAOYSA-N	319.286	3.745	0	50	DHAA	
Nc1ccc2c(=N[C@@H]3C[C@H]4c5ccccc5CC[C@@H]34)[nH]ccc2c1	1875341980	RLOUONYXYORXOQ-HSALFYBXSA-N	315.420	3.769	0	50	DHAA	
Clc1ccc2[nH]nc(CNc3nccc4ncccc34)c2c1	1875347395	NLIKYSNNNRTRMO-UHFFFAOYSA-N	309.760	3.772	0	50	DHAA	
C[C@@H](CC(=O)N(C)Cc1ccc2cnccc2c1)n1cccc1	2325768092	GTAGMZCDEPXGJL-HNNXBMFYSA-N	307.397	3.646	0	50	DHAA	
Cn1ccc2ccc(C(=O)O[C@H]3CCC=C3Br)cc21	2325824272	WTMUNNJEHWAJBT-AWEZNQCLSA-N	320.186	3.776	0	50	DHAA	
CC1(C)CCC[C@H]([C@@](C)(O)CNCc2ccc3n[nH]cc3c2)C1	2325839258	NKTVRJWPAQHVNM-LPHOPBHVSA-N	315.461	3.620	0	50	DHAA	
CC(C)(C)c1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1	253502	LYLHXWKRSNKAHH-MRXNPFEDSA-N	324.424	3.774	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)COc1ccc(C)c(C)c1	318979	WMSFFDJMUYKTTG-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1F	373526	YKSHWKSEAXXGOZ-UHFFFAOYSA-N	316.254	3.956	0	50	DHAA	
CSc1ccc(NC(=O)Oc2ccc(NC(C)=O)cc2)cc1	398268	VSWDIEMUORMWKV-UHFFFAOYSA-N	316.382	3.978	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	450851	DHLSPWKVVBLINR-LLVKDONJSA-N	317.772	3.602	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(OC)c(Cl)c2)cc1	569607	SCSZBNLYGIWVOS-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COC(=O)c1ccc(Cl)c(NC(=O)NC2CCCCC2)c1	1165192	LYLJZYLBABSOOT-UHFFFAOYSA-N	310.781	3.581	0	50	DHAA	
CCCCCCc1c(C)c2ccc(OCC(=O)O)cc2oc1=O	2479764	RLKNMGYLNXTJGA-UHFFFAOYSA-N	318.369	3.688	0	50	DHAA	
Cc1cc(C(F)(F)F)nc2nn3c(c12)NCC[C@H]3C(F)(F)F	2532694	RJFZGEUOTRWTND-ZETCQYMHSA-N	324.228	3.678	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)c1	3907647	XVHNMZSXKGOWPN-UHFFFAOYSA-N	324.311	3.936	0	50	DHAA	
Cn1c(-c2nn(-c3ccccc3)cc2C=O)cc2ccccc21	5051404	WLGFLXZMZPSPJO-UHFFFAOYSA-N	301.349	3.844	0	50	DHAA	
O=C(O)C[C@@H](c1cccc(Cl)c1)N1Cc2ccccc2C1=O	5776502	FBGUADRZTRRUEW-HNNXBMFYSA-N	315.756	3.512	0	50	DHAA	
O=C(CCC1CCN(Cc2ccccc2Cl)CC1)NC1CC1	12458972	DLHANEPQCKBCFI-UHFFFAOYSA-N	320.864	3.611	0	50	DHAA	
CCCc1cnc(C)nc1C[C@@H]1COc2cc(OC)ccc2C1	95529091	UDAAZTURZFSFJH-CQSZACIVSA-N	312.413	3.540	0	50	DHAA	
CC(C)CC(=O)N1CCC[C@H](c2nc(-c3ccccc3)c[nH]2)C1	113217290	WYOWEKDJKYGDOP-INIZCTEOSA-N	311.429	3.829	0	50	DHAA	
COCCC1(C(=O)N[C@H]2CCCc3cc(F)ccc32)CCC1	157889535	QPNYZSNGUIXXFI-INIZCTEOSA-N	305.393	3.526	0	50	DHAA	
Cc1cccc(/C=C/C(=O)N2CC[C@]3(C2)OCc2ccccc23)c1	186959012	KBWKTRHTTPQCGC-LCCNJJIFSA-N	319.404	3.666	0	50	DHAA	
Cc1nc(CC2CC2)sc1C(=O)N1c2ccccc2C[C@H]1C	189940913	WMBNTHQNDXKNSQ-LLVKDONJSA-N	312.438	3.995	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)C[C@H](C)C1CCNCC1	225436869	JOTVAHQQQMFYDR-RYRKJORJSA-N	308.510	3.685	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)N[C@H](C)c2ccncc2F)o1	240454729	FYILYBWGVJRFMP-IUODEOHRSA-N	317.364	3.730	0	50	DHAA	
Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@H]2c2cnn(C)c2)cc1C	248084361	BAZLMZOEQBZFAC-FHWLQOOXSA-N	323.440	3.504	0	50	DHAA	
Cc1nnc(CN2CCS[C@@H](C)[C@H]2c2ccccc2)s1	253418554	WMROCJQJCATUCH-NHYWBVRUSA-N	305.472	3.525	0	50	DHAA	
Cc1scc(C(=O)Nc2ccc(C[C@@H](C)C(=O)O)cc2)c1C	263551661	WQTKBQJEGXIVPZ-SNVBAGLBSA-N	317.410	3.880	0	50	DHAA	
CCC[C@H](C)C(=O)N(Cc1ccc(F)cc1)C1CCOCC1	277178782	SAFJOYWCYINISE-AWEZNQCLSA-N	307.409	3.770	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1)c1nc([C@H]2CCCO2)no1	278305671	JQVYOBYLKVAXTB-GFCCVEGCSA-N	308.765	3.889	0	50	DHAA	
Cc1cc(CO)oc1C(=O)NC1(c2ccc(Cl)cc2)CCC1	285795330	HSBRCMZRIZKNMM-UHFFFAOYSA-N	319.788	3.543	0	50	DHAA	
c1cc(OC2CCNCC2)ccc1CN1CCCCCCC1	299781589	VKOHRHRROHGXEM-UHFFFAOYSA-N	302.462	3.584	0	50	DHAA	
Cc1cc2c(c(-c3ccc4nc(C)ccc4c3)c1)O[C@@H](CN)C2	299789269	YOQNXHJCSCNHSC-QGZVFWFLSA-N	304.393	3.781	0	50	DHAA	
Cc1ccc2nc(-c3ccc(F)cc3)c(CN[C@H](C)CO)cc2c1	299793441	GOBSUDILFXIAQX-CQSZACIVSA-N	324.399	3.820	0	50	DHAA	
C[C@@H]1CCCC[C@H]1c1nc(-c2cn(C)nc2C(F)(F)F)no1	331593884	PCTDCSJPSUKJAB-RKDXNWHRSA-N	314.311	3.783	0	50	DHAA	
O=C(O)C1CCC(CC(=O)N2CCc3cc(Cl)ccc32)CC1	911166893	MHCVAJSVUNPYEO-UHFFFAOYSA-N	321.804	3.510	0	50	DHAA	
CCCC[C@@H]1CN(CCc2ccc(O)cc2)C[C@H](C2CC2)O1	1875251596	YRKLNCMCEJUUJQ-RTBURBONSA-N	303.446	3.604	0	50	DHAA	
CC(C)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)NCc1cccnc1	1875270241	YQDNZUZKIYDWSU-RBUKOAKNSA-N	323.440	3.805	0	50	DHAA	
c1cc(CNc2ccc(C3CCNCC3)cc2)c2[nH]ncc2c1	2325809848	SWDMUNQOVNVFLP-UHFFFAOYSA-N	306.413	3.642	0	50	DHAA	
COc1cccc([C@@H](N)c2nc(-c3coc4ccccc34)no2)c1	2325869232	DFJQBXSONRDQGN-MRXNPFEDSA-N	321.336	3.540	0	50	DHAA	
COc1ccc([C@H]2CC(=O)n3c(nc4ccccc43)S2)cc1	167086	DECVXCDBMGUMGC-OAHLLOKOSA-N	310.378	3.922	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(F)c2)c1	314110	IGFCKBJTTKKHPL-UHFFFAOYSA-N	300.333	3.673	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)c1	480435	YXBNHYISADAXPP-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
O=C(COc1ccccc1)N(Cc1ccco1)c1ccc(O)cc1	617185	CTKSYUMPHISMKX-UHFFFAOYSA-N	323.348	3.597	0	50	DHAA	
Cc1ccc(C)c(OC(=O)c2cc3ccccc3oc2=O)c1C	1062668	AAFHFUJTODSQAX-UHFFFAOYSA-N	308.333	3.937	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(Nc2ccc(F)cc2F)CC1	1406831	JONQHPGYMBGNLG-UHFFFAOYSA-N	312.360	3.776	0	50	DHAA	
CCCCC(=O)Nc1cccc(C(=O)Nc2nccs2)c1	2933597	ZWWBRIDZYBHOJV-UHFFFAOYSA-N	303.387	3.524	0	50	DHAA	
Cc1cccc(O[C@H](C)C(=O)NCc2ccc(Cl)cc2)c1	3524066	KVXXPMBJBVKQLR-CYBMUJFWSA-N	303.789	3.732	0	50	DHAA	
CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1	4113463	YUFJHRIHCLUFLX-UHFFFAOYSA-N	308.333	3.883	0	50	DHAA	
C[C@H](Oc1ccccc1)C(=O)Nc1cccc(Br)c1	4666233	GVARQEALQOHDOV-NSHDSACASA-N	320.186	3.855	0	50	DHAA	
CCCSc1nc2ccccc2c2nc(-c3cccnc3)nn12	8991776	QNBBVSPSWMRWLE-UHFFFAOYSA-N	321.409	3.842	0	50	DHAA	
O=C(N[C@H]1CCCN(Cc2ccc(Cl)cc2)C1)C1CCCC1	12432814	DFFFQVDLWSPBMN-KRWDZBQOSA-N	320.864	3.611	0	50	DHAA	
C[C@H](C1CC1)n1ncc2nc(-c3ccc(O)cc3Cl)[nH]c21	20448850	MSMNAPWAAPTDFY-MRVPVSSYSA-N	302.765	3.756	0	50	DHAA	
c1ccc(CSc2nc3nccc(-c4ccco4)n3n2)cc1	57530987	HUNLMDKTZXWXSK-UHFFFAOYSA-N	308.366	3.677	0	50	DHAA	
OC1(c2ccc(-c3ccc(F)cc3Cl)cc2)CCNCC1	71279020	VXMMGUNVGHQTHN-UHFFFAOYSA-N	305.780	3.717	0	50	DHAA	
CCOC[C@@H]1CCCN1C(=O)Nc1ccc(-c2ccco2)cc1	97619697	HZPOQDMFRBVGMC-INIZCTEOSA-N	314.385	3.979	0	50	DHAA	
O=C(CC[C@@H]1CCCOC1)N1CC=C(c2cccs2)CC1	175710639	NAAIQDFMNWKYMS-AWEZNQCLSA-N	305.443	3.571	0	50	DHAA	
CCCCc1nc(CN(C)[C@@H](C)c2cccnc2)c(Cl)[nH]1	194627972	YESGTEHCUSWANM-LBPRGKRZSA-N	306.841	3.994	0	50	DHAA	
CC1(C)CC[C@H](NC(=O)NCc2nccs2)c2ccccc21	195062891	BXAKTYBIFRBZCA-AWEZNQCLSA-N	315.442	3.755	0	50	DHAA	
CC(=O)c1cc(CN2CC[C@@H](c3cccc(Cl)c3)C2)n(C)c1	215977932	SKLUWNWTIBNWIM-OAHLLOKOSA-N	316.832	3.871	0	50	DHAA	
C[C@H](Sc1ncc2ccccn12)C(=O)N[C@@H]1CCCC[C@@H]1C	225416071	PWTGQOZKJIVDEZ-KCQAQPDRSA-N	317.458	3.510	0	50	DHAA	
CC(C)N1CCCN(Cc2ccc([C@H]3CCCCO3)s2)CC1	244652039	GYRAJBAVLASRKU-QGZVFWFLSA-N	322.518	3.906	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)N[C@H](C)c2cccs2)cc1C	252490381	KSGLHQUFASMOGG-CYBMUJFWSA-N	309.456	3.713	0	50	DHAA	
CCCc1occc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@]1(C)O	285365913	FFVAAFONFNNYAK-GPMSIDNRSA-N	319.445	3.778	0	50	DHAA	
Cc1cccc2c(N[C@H]3CCCO[C@@H]3c3ccncc3)ncnc12	299744573	SWQRCRJCTBARAH-FUHWJXTLSA-N	320.396	3.665	0	50	DHAA	
Cc1cc([C@@H]2CN(c3nc4ccccc4[nH]3)CCO2)ccc1F	301910297	SCKWSLBONTYGEA-KRWDZBQOSA-N	311.360	3.588	0	50	DHAA	
O=C1CCCc2ccc(NC(=O)c3ccnn3C3CCCC3)cc21	330073862	KSPKGZHDGPRCQQ-UHFFFAOYSA-N	323.396	3.770	0	50	DHAA	
CCOc1ccc([C@@H](C)NC(=O)CCC(F)(F)F)cc1F	534658733	MHPPUIKYUUNKIZ-SECBINFHSA-N	307.287	3.744	0	50	DHAA	
Cc1ccccc1-n1ncc(C(=O)N2CCC3(CCC3)CC2)c1C	671876894	OMNGJNWLFBNNMA-UHFFFAOYSA-N	323.440	3.895	0	50	DHAA	
C[C@@H](NC(=O)CCCn1cccc1)C12CC3CC(CC(C3)C1)C2	888104052	XLZKIDFPZPGZEP-HWWITLHISA-N	314.473	3.989	0	50	DHAA	
CCc1nnc(-c2ccc(NCc3nc(C)c(C)s3)cc2)o1	892387636	BUGIYQBEBQYAMB-UHFFFAOYSA-N	314.414	3.984	0	50	DHAA	
CC1CCN(C(=O)Cc2ccc3c(c2)CCC(C)(C)O3)CC1	952962646	GLDUOMWTXBAFMU-UHFFFAOYSA-N	301.430	3.591	0	50	DHAA	
Cc1cccnc1NCc1nc(C(F)(F)F)n2c1CCCC2	1199392105	NKHFHTCTOGEFMC-UHFFFAOYSA-N	310.323	3.554	0	50	DHAA	
Cc1nc([C@@]2(c3ccccc3F)CC2(C)C)n(-c2ccccn2)n1	1857670726	YANAREKDZLUVNU-IBGZPJMESA-N	322.387	3.826	0	50	DHAA	
Cc1cc(C)n(-c2cccc(CN(C)c3nncc(C)c3C)c2)n1	1857671742	ZSLULGOMKIZBMZ-UHFFFAOYSA-N	321.428	3.532	0	50	DHAA	
Cn1cc(CC(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c2ccccc21	1857685821	VSXIODZYCCHLGM-UXLLHSPISA-N	310.441	3.663	0	50	DHAA	
CC[C@@H](Sc1ncnc(=N)[nH]1)c1ccc(C(F)(F)F)cc1	1875282121	OFESQQRLQNBKFE-SNVBAGLBSA-N	314.336	3.546	0	50	DHAA	
Clc1ccc2c(Nc3ccc(-n4cncn4)nc3)ccnc2c1	1875375614	FYQLGEBBLGNYQR-UHFFFAOYSA-N	322.759	3.608	0	50	DHAA	
O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H]1[C@H]2CC[C@H]3[C@@H](C2)C[C@H]31	2325880157	XBELUJMMUMMSIF-VQCDVEGESA-N	302.462	3.547	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3cccc4ncsc34)C[C@H]21	2356134539	RNYFWYRMKQUWMG-JOQOYGCGSA-N	316.470	3.669	0	50	DHAA	
COC1(c2ccccc2)CCN(CCc2cccc(C)n2)CC1	2356137341	KSEKPLGOFVHJGT-UHFFFAOYSA-N	310.441	3.570	0	50	DHAA	
CCOc1ccc(N2C(=O)C[C@@H]([C@@H](C)c3ccccc3)C2=O)cc1	261250	SCYNSNREGRUGKA-KSSFIOAISA-N	323.392	3.769	0	50	DHAA	
CC[C@H]1CCc2nc3sc(C(=O)NC(C)C)c(N)c3cc2C1	522832	RUALRPSPXYYOMB-JTQLQIEISA-N	317.458	3.532	0	50	DHAA	
CSc1ccccc1-n1nnnc1SCc1ccccc1	2855848	ODKOKGODZNBISN-UHFFFAOYSA-N	314.439	3.677	0	50	DHAA	
COc1cccc(OCCOc2cccc(Br)c2)c1	2983723	JQWUGOWYFOYPLT-UHFFFAOYSA-N	323.186	3.916	0	50	DHAA	
Cn1c(S)nnc1COc1ccc(C2CCCCC2)cc1	6557176	QHAARBCHUDMHMT-UHFFFAOYSA-N	303.431	3.731	0	50	DHAA	
CCCN1CCC(NC(=O)Nc2cccc3ccccc23)CC1	6731355	XDEOGBGTRRBYQC-UHFFFAOYSA-N	311.429	3.836	0	50	DHAA	
Cc1ccc(-n2c(SCc3ccccc3)nc(O)cc2=O)cc1	8716686	LYMWZCZMBIIRJZ-UHFFFAOYSA-N	324.405	3.539	0	50	DHAA	
COc1ccc(-c2cnnc(NC[C@@H](C)c3ccccc3)n2)cc1	11842732	UZGJFRDDODMRDL-CQSZACIVSA-N	320.396	3.763	0	50	DHAA	
CCN(CC)Cc1nc(Cc2cccc(C(F)(F)F)c2)no1	12585146	LQUDMXAKXABADT-UHFFFAOYSA-N	313.323	3.521	0	50	DHAA	
CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC)CC1	12592758	PCMJZIOPYOCNDX-UHFFFAOYSA-N	309.837	3.548	0	50	DHAA	
CCCN1CCC(Cc2ccc(Cl)cc2)(C(=O)OCC)CC1	15073142	DDDIOEMQHGZTFY-UHFFFAOYSA-N	323.864	3.938	0	50	DHAA	
COc1ccc(CNc2ccc(C(=O)O)c(Cl)c2)c(OC)c1	16578943	PYDRFMQJLDFWHD-UHFFFAOYSA-N	321.760	3.668	0	50	DHAA	
CCn1ncc2c(C(F)(F)F)cc(-c3ccc(O)cc3)nc21	20615830	GAMKPGBBEBZNEA-UHFFFAOYSA-N	307.275	3.843	0	50	DHAA	
CC1(C)CC(=O)C([C@@H]2c3ccccc3O[C@H]3C=CC=C[C@H]32)C(=O)C1	25665627	PFIATCKNWAZFSM-FMEYXAORSA-N	322.404	3.848	0	50	DHAA	
C=C(CC(=O)O)C(=O)c1ccc(-c2ccc(F)cc2F)cc1	33895397	IAYOGZUDBMKUQS-UHFFFAOYSA-N	302.276	3.845	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccc(F)c2)cc1	36620981	HIJIYGFBPRAJAP-KRWDZBQOSA-N	319.401	3.660	0	50	DHAA	
COc1cc(Oc2ccccc2CN(C)C)cc(OC)c1OC	67894150	OFWFWHDLYRDXPK-UHFFFAOYSA-N	317.385	3.566	0	50	DHAA	
CCCn1ccnc1Cn1ccnc1-c1ccc(O)c(Cl)c1	77299697	JMDOXEXZJFVFOA-UHFFFAOYSA-N	316.792	3.564	0	50	DHAA	
COc1ccccc1N1CCN(c2nc(C)cs2)CC1(C)C	77406119	BAIUDKLRDLCCBG-UHFFFAOYSA-N	317.458	3.565	0	50	DHAA	
Cc1nc(-c2cn(Cc3ccc(Cl)cc3)nn2)c2ccccn12	92045702	VIPRHOZGBMLXKH-UHFFFAOYSA-N	323.787	3.603	0	50	DHAA	
c1ccc2oc([C@H]3CCCN(C4CCSCC4)C3)nc2c1	92899033	BOCBGEAFVYYFSV-ZDUSSCGKSA-N	302.443	3.903	0	50	DHAA	
CC(C)(C)C[C@@H](NC(=O)Nc1cncc(F)c1)c1cccnc1	96138865	BFSHOLAMXLSWEP-OAHLLOKOSA-N	316.380	3.915	0	50	DHAA	
CCN(CC1CC1)C(=O)[C@H](OC1CCCC1)c1ccccc1	170625849	QIYXLKZCNMJDMD-GOSISDBHSA-N	301.430	3.945	0	50	DHAA	
O=C1Nc2ccccc2CC[C@@H]1Sc1nncc2ccccc12	187864219	ZVNJHYJNRRWQMO-INIZCTEOSA-N	321.405	3.675	0	50	DHAA	
Nc1cc(C(F)(F)F)cc(OC(F)F)c1Br	263622757	AQGHNFSJRKICPV-UHFFFAOYSA-N	306.028	3.652	0	50	DHAA	
O=C(Nc1ncccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1	267284567	PSRVJYWFUZSMDM-UHFFFAOYSA-N	322.195	3.844	0	50	DHAA	
CC(C)(C)c1nc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cs1	299742966	LCCAVZKYAWGLIQ-XBFCOCLRSA-N	322.474	3.658	0	50	DHAA	
CC(C)c1nnc([C@@H](C)NC(=O)c2csc3c2CCCC3)o1	299785142	QNFBFSKDFJZXGH-SNVBAGLBSA-N	319.430	3.624	0	50	DHAA	
CCC(CC)NC(=O)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12	299800995	XNXCVEPMYFOAMB-KSZLIROESA-N	300.446	3.517	0	50	DHAA	
Cc1cc(C)cc(C2(c3noc([C@H]4C[C@H]5CC(=O)[C@@H]4C5)n3)CC2)c1	333863080	QINYQQUIDZSKJR-IMJJTQAJSA-N	322.408	3.849	0	50	DHAA	
O=C(c1csc2ccccc12)N1CCC[C@@H](n2cccn2)C1	371522975	FMUFJXJPTDHSJB-CYBMUJFWSA-N	311.410	3.575	0	50	DHAA	
CC(C)(CO)CNC(=O)c1ccc(-c2cccc3[nH]ccc23)cc1	426728269	LEQNCEBRZSWAQM-UHFFFAOYSA-N	322.408	3.583	0	50	DHAA	
CCc1nc2c(s1)[C@H](N(C)Cc1ccncc1F)CCC2	449038956	XVQDMXWMGHQSMA-CQSZACIVSA-N	305.422	3.749	0	50	DHAA	
CCc1nc(NC(=O)NC[C@@H]2CCC3(CCCC3)O2)sc1C	654009671	GJUBLBCHTHZBEW-LBPRGKRZSA-N	323.462	3.627	0	50	DHAA	
Cc1ccc(Cl)c(CN(C)[C@H]2C[C@H]3C[C@@H](O)C[C@H]3C2)c1F	1529139877	WYCPNKFECMGZJA-KPWCQOOUSA-N	311.828	3.769	0	50	DHAA	
COc1cnc(NC(=O)N2CCCC[C@@H]2C2CCCC2)s1	2325827548	JIUFRPFFAMXOPK-GFCCVEGCSA-N	309.435	3.728	0	50	DHAA	
Oc1cc(F)c(Cl)c(-c2ccc(Cc3nnco3)cc2)c1	2325869312	IOEMTSBFUFUJQZ-UHFFFAOYSA-N	304.708	3.826	0	50	DHAA	
O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccco1	48765	NIBPGPHBRCFZAC-UHFFFAOYSA-N	303.321	3.847	0	50	DHAA	
COc1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1	119702	CCGSBWAENHMDIG-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)COc2ccccc2Cl)cc1	372355	DXTUYGBGFKSVBW-LBPRGKRZSA-N	319.788	3.605	0	50	DHAA	
CN(c1ncnc2c1cnn2-c1ccccc1)C1CCCCC1	426412	STMPYSRJZZHYLQ-UHFFFAOYSA-N	307.401	3.584	0	50	DHAA	
O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H]1CCCO1	998454	RFPFCGGIUWYGKA-IBGZPJMESA-N	309.409	3.504	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1	1807961	CMIKMZXUJWFRJW-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
CC(C)c1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2	2871638	SXVSMWVRPJZWRV-UHFFFAOYSA-N	313.353	3.556	0	50	DHAA	
Cc1cc(C)cc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c1	4682538	AKQVGTOQORTBRL-UHFFFAOYSA-N	319.518	3.899	0	50	DHAA	
COc1ccc(CNCc2ccc(SC)cc2)cc1OC	4891835	WXMYNBWRJAQKFF-UHFFFAOYSA-N	303.427	3.716	0	50	DHAA	
COc1ccc(-c2cnnc(NC[C@H](C)c3ccccc3)n2)cc1	11842731	UZGJFRDDODMRDL-AWEZNQCLSA-N	320.396	3.763	0	50	DHAA	
O[C@@H](CNCc1ccc(-c2ccccc2F)o1)c1ccccc1	19872430	HMOCHMXWHVTYHE-SFHVURJKSA-N	311.356	3.909	0	50	DHAA	
COc1ccc(C[C@@H](C)N2CCc3ccccc3C2)c(OC)c1	23280654	DLSOTLCAYZNDAW-OAHLLOKOSA-N	311.425	3.693	0	50	DHAA	
Cc1ccc(C)c(CCNCC(=O)Nc2cc(C)ccc2F)c1	65374592	MSXLCMZNYGLENW-UHFFFAOYSA-N	314.404	3.522	0	50	DHAA	
CC(C)Cc1ncc2c(n1)CN(C(=O)c1cc3ccccc3o1)C2	67894635	GKWVGDFVTSRNSR-UHFFFAOYSA-N	321.380	3.577	0	50	DHAA	
CCCCSCc1cc(C(=O)N2CCCC[C@H](N)C2)oc1C	82161409	PBTKWLBBQVZMPX-HNNXBMFYSA-N	324.490	3.575	0	50	DHAA	
c1cncc(CO[C@H]2CCCN(c3nccc4ccccc34)C2)c1	96130740	KNZPGGXPYPLACW-SFHVURJKSA-N	319.408	3.815	0	50	DHAA	
O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)[C@H]1C=C[C@H]2C12CC2	101127743	FZFDSNPOONNEQV-LMSBXDPUSA-N	315.372	3.541	0	50	DHAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN(C/C=C/c2ccccc2)CC1	101136882	SCUXOUUQRRONJC-DWTQHMOBSA-N	308.469	3.530	0	50	DHAA	
CC[C@H](c1ccncc1)N(C)C(=O)c1cc(-c2ccccc2)[nH]n1	129716293	WIJNXJZIEFJJLR-GOSISDBHSA-N	320.396	3.695	0	50	DHAA	
COCc1ccc([C@H]2CCCN2CCOc2ccccc2F)o1	131402352	MAHCGYZEIQKNMJ-MRXNPFEDSA-N	319.376	3.781	0	50	DHAA	
CCN(CCCO[C@@H]1CCCCO1)[C@@H](C)c1cccc(O)c1	170595554	FIEPZQXAIFSRSQ-MAUKXSAKSA-N	307.434	3.708	0	50	DHAA	
C=Cc1ccc(C(=O)N[C@@H](C)c2cc(OC)ccc2OC)cc1	170595740	NJKDNHLVHYITPQ-ZDUSSCGKSA-N	311.381	3.838	0	50	DHAA	
Cc1nc2ncnn2c(N2CCC[C@@H](c3ccccc3)CC2)c1C	170637101	NTPNFDGVRPEZAT-QGZVFWFLSA-N	321.428	3.515	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N1C[C@H]2CCCC[C@H]2C1	183705214	KASZRACUZLIGHD-IYBDPMFKSA-N	324.428	3.835	0	50	DHAA	
O=C(c1cc(Cl)ccc1F)N1CCCC[C@@H]1CN1CCCC1	223697630	QVYJYBJLIMYSNU-CQSZACIVSA-N	324.827	3.570	0	50	DHAA	
C[C@H](CC(=O)N1CCCC[C@H]1CCC(=O)O)c1ccccc1F	237523257	KQHGMJCTJRMUQB-KGLIPLIRSA-N	321.392	3.565	0	50	DHAA	
Cc1nnc(-c2ccccc2CC[C@H]2COc3ccccc3O2)o1	244899786	ZQDRBKYZVLKASB-HNNXBMFYSA-N	322.364	3.818	0	50	DHAA	
COc1ccc(CNc2ncc(F)cn2)c(OC2CCCC2)c1	301779953	MYRPHYWVLYEWGZ-UHFFFAOYSA-N	317.364	3.558	0	50	DHAA	
CCN(Cc1occc1C)C(=O)Cc1ccc2cnccc2c1	862000902	ZCEVFXYPMPCESG-UHFFFAOYSA-N	308.381	3.727	0	50	DHAA	
OCc1cccc(CNCc2ccc(OC3CCCC3)cc2)c1	952962638	HKMCNGHFEHCPOA-UHFFFAOYSA-N	311.425	3.790	0	50	DHAA	
CC(C)c1nccn1CCCNc1noc(-c2ccccc2)n1	1506403964	YDMLJZHAOCDQDU-UHFFFAOYSA-N	311.389	3.559	0	50	DHAA	
CCCn1nc(C)c(NC(=O)CCCc2cccs2)c1C	1529153046	PHEKSSNZXXNNPG-UHFFFAOYSA-N	305.447	3.933	0	50	DHAA	
CC(C)[C@H](Cn1ccnc1-c1ccc2cccnc2c1)N(C)C	1857693669	GUUYYKUEKYTJBY-SFHVURJKSA-N	308.429	3.685	0	50	DHAA	
Cc1cscc1C(=O)N[C@H]1COc2ccc3ccccc3c2C1	1875307388	DNKAETNQPXMDRR-CQSZACIVSA-N	323.417	3.943	0	50	DHAA	
Cc1csc(Cc2nnc3n2CC[C@H](C(C)(C)C)CC3)n1	2100539303	BMFFXNLYTCYHDU-GFCCVEGCSA-N	304.463	3.632	0	50	DHAA	
Fc1cccc(C2(NCc3ccc(-n4ccnn4)cc3)CCC2)c1	2325783943	NFICQVNWNDBHTJ-UHFFFAOYSA-N	322.387	3.575	0	50	DHAA	
CO[C@H](C)Cn1ccnc1-c1ccc(-c2ccc(F)cn2)s1	2356137068	QKWWXDXQCSUQTM-LLVKDONJSA-N	317.389	3.848	0	50	DHAA	
Fc1ccc(CSc2nnnn2-c2cccc(Cl)c2)cc1	89158	WZVVHOHYFYDHGE-UHFFFAOYSA-N	320.780	3.747	0	50	DHAA	
COc1ccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)cc1	171351	TUGNTIFUYCUODJ-UHFFFAOYSA-N	307.275	3.732	0	50	DHAA	
CCSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1	292438	UDUDFJHYCORYLZ-UHFFFAOYSA-N	312.394	3.506	0	50	DHAA	
Nc1c(C(=O)c2ccccc2)sc2nc3c(cc12)C(=O)CCC3	302409	QBCIDOFNASELCM-UHFFFAOYSA-N	322.389	3.629	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1	372468	GLSBIJBCGKZBKI-UHFFFAOYSA-N	311.381	3.825	0	50	DHAA	
Cc1cc(OCC(=O)N2CCc3ccccc3C2)ccc1Cl	455274	UQLHQYPERANYHD-UHFFFAOYSA-N	315.800	3.612	0	50	DHAA	
Cc1nnc(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)s1	473969	NEURBXSARZDSMJ-HWKANZROSA-N	314.197	3.805	0	50	DHAA	
CCOC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1	1691665	UPOSGCJFXWMIAZ-UHFFFAOYSA-N	314.381	3.747	0	50	DHAA	
Cc1ccccc1OCCNC(=O)c1cccc2ccccc12	2873276	QGTLPOFKYFYGLT-UHFFFAOYSA-N	305.377	3.957	0	50	DHAA	
COc1ccc(OC)c(Nc2nc(-c3ccncc3)cs2)c1	4178459	CKONHYFJXJSSGP-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@@H](c1ccc(Cl)c(Cl)c1)NCC2	5030753	ACIPGBAJNWOPTK-DFBGVHRSSA-N	300.229	3.949	0	50	DHAA	
Sc1nnc(CCc2ccccc2)n1-c1ccccc1Cl	6829484	DQDQJMLZYNMGCH-UHFFFAOYSA-N	315.829	3.995	0	50	DHAA	
CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(C)=O	12321961	VRGSYEUBOQWAJP-UHFFFAOYSA-N	310.275	3.605	0	50	DHAA	
Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1C	20399131	ZTDPTTOGEGCPJD-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
Clc1ccccc1-c1ccc(CN[C@@H]2CN3CCC2CC3)o1	20477446	SMPICGBYIZJAQK-QGZVFWFLSA-N	316.832	3.784	0	50	DHAA	
CSc1ccc(CN(C(=O)c2cnccc2C)C2CC2)cc1	55200189	ZJCYVLAFULEFLK-UHFFFAOYSA-N	312.438	3.917	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2)C1	59739860	VTCHVCQNUWAREY-LBPRGKRZSA-N	322.836	3.563	0	50	DHAA	
COc1cccc(-c2ccc(N3CCC(N(C)C)CC3)cc2)c1	63869601	YSZOMAXDJFJWIS-UHFFFAOYSA-N	310.441	3.893	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)[nH]n1	66764172	HLSSGXKOGZHXEO-MRXNPFEDSA-N	311.429	3.772	0	50	DHAA	
FC(F)(F)CCN1CCc2[nH]cnc2[C@@H]1Cc1ccccc1	67785093	NETQSACHJVKCJB-AWEZNQCLSA-N	309.335	3.504	0	50	DHAA	
c1coc(-c2ccc(-c3nccn3CCn3cccn3)cc2)c1	71749153	PLLLKXSQZVJWTI-UHFFFAOYSA-N	304.353	3.707	0	50	DHAA	
CN1CCC(N2CCC[C@H](CCc3ccc(F)cc3)C2)CC1	71759870	JVKARXORRLXDAK-QGZVFWFLSA-N	304.453	3.565	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1ccc(Cl)cc1	72140603	YDGIHORUIABLAF-LBPRGKRZSA-N	303.793	3.766	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CCC[C@@H](c4ncc[nH]4)C3)oc2c1	77459891	ZEQGTKYDGJDMEM-CQSZACIVSA-N	323.396	3.793	0	50	DHAA	
COc1cccc([C@@H]2CCN2C(=O)c2ccc3ccn(C)c3c2)c1	95362732	XGWGMQLIZSMHDN-SFHVURJKSA-N	320.392	3.774	0	50	DHAA	
C[C@H](CCC1CCCCC1)OC(=O)c1ccc2nncn2c1	170626572	KUWSKMOBNYPXQA-CYBMUJFWSA-N	301.390	3.635	0	50	DHAA	
COc1ccsc1[C@H](C)NCc1ccc(OCC2CC2)nc1	186141330	WKOPWPPIFLCJPW-LBPRGKRZSA-N	318.442	3.791	0	50	DHAA	
Cc1cc(Br)cc(F)c1I	219806013	GXDXLDBULRQIFV-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
c1ccc2ncc(CN3CCC(N4CCCCC4)CC3)cc2c1	225533191	WGJREUPCZJOFKU-UHFFFAOYSA-N	309.457	3.685	0	50	DHAA	
C[C@H]1C[C@@H](N)CCN1C(=O)CC1CCC(c2ccccc2)CC1	237641083	QREYRLTUFLAPBH-GSHBMFQSSA-N	314.473	3.689	0	50	DHAA	
O=C1C[C@H](Cc2ccc(-c3cnco3)cc2)CN1c1ccccc1	252501547	UHFCHQCMNIDHBM-INIZCTEOSA-N	318.376	3.937	0	50	DHAA	
CCCCS[C@@H](C)C(=O)Nc1ccc2c(c1)CCCC(=O)N2	264138687	PUDFHDBVVPEBEP-LBPRGKRZSA-N	320.458	3.822	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@H](C)CC[C@H]2O)cc1F	281980307	JIYGAIJZEHEKHP-UOAMXJAYSA-N	319.420	3.536	0	50	DHAA	
Cc1noc(C(C)(C)NC(=O)C[C@H]2C[C@@H](C)CC(C)(C)C2)n1	408052878	MRBUAMHQBZAEFF-DGCLKSJQSA-N	307.438	3.582	0	50	DHAA	
CC(C)n1c([C@H](C)NC(=O)[C@@]2(C)C[C@@H]2F)nc2ccccc21	424691954	ZXLSWQQCUKJECK-YLVFBTJISA-N	303.381	3.543	0	50	DHAA	
CC[C@H](C)CCNC(=O)N(C)Cc1cc(-c2ccccc2)n[nH]1	426563168	LPNMBWGKTIPYEU-AWEZNQCLSA-N	314.433	3.654	0	50	DHAA	
CN(CC[C@@H](O)c1ccccc1)Cc1c[nH]nc1-c1ccccc1	670459826	BTPHJOKMADOKKR-LJQANCHMSA-N	321.424	3.632	0	50	DHAA	
CCc1ccccc1Cc1noc(-c2ccc(OC)cc2O)n1	683599423	JOMPHJXUMWHYEO-UHFFFAOYSA-N	310.353	3.604	0	50	DHAA	
FC(F)(F)CCC(CCC(F)(F)F)NCCn1ccnc1	863983645	KQSZTQVOOMYZHH-UHFFFAOYSA-N	317.277	3.526	0	50	DHAA	
CC(C)n1cc2c(n1)[C@H](Nc1noc(C(C)(C)C)n1)CCC2	1255538599	JCRNSWCWCVTPLB-GFCCVEGCSA-N	303.410	3.634	0	50	DHAA	
Oc1cccc(CC[C@@H]2CCCCN2Cc2cncs2)c1	1506402104	MFHUMWUWJXQJLX-HNNXBMFYSA-N	302.443	3.836	0	50	DHAA	
CN(Cc1csc(-c2ccccc2)n1)c1noc(C2CC2)n1	1529145565	CQRZAXMQCZXRTC-UHFFFAOYSA-N	312.398	3.707	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1cc(N2CCCCC2)ncn1	1772812672	NRVAHAKAYFRROI-UHFFFAOYSA-N	303.793	3.801	0	50	DHAA	
CN1CCC[C@H]1CCn1ccnc1-c1cccc2cnccc12	1857693419	WJVCEDMHUNXRTL-INIZCTEOSA-N	306.413	3.583	0	50	DHAA	
Cc1cccc([C@@H]2CCN(C(=O)[C@H](C)[C@H](N)c3ccccc3)C2)c1	1875315404	UFBLKPZCEJJNKU-AHRSYUTCSA-N	322.452	3.647	0	50	DHAA	
Cc1ccc2c(CCN[C@@H](C)c3ncc(Cl)n3C)c[nH]c2c1	2325762502	SDOQGVLVSIOUNV-LBPRGKRZSA-N	316.836	3.757	0	50	DHAA	
CCC[C@H](C)CCC[C@@H](C)N[C@H]1CC[C@@H](S(C)(=O)=O)CC1	2325774006	QVQNZKUWZOINBZ-VVLHAWIVSA-N	317.539	3.927	0	50	DHAA	
CC(C)c1ccc2ncnc(N3CCC34CC(CN(C)C)C4)c2c1	2325780692	HZJKGCBVJQTLNQ-UHFFFAOYSA-N	324.472	3.674	0	50	DHAA	
Cc1nc([C@@H](C)N)sc1C(=O)Nc1ccc2occ(C)c2c1	2325795766	XRXQZVBZFJUXOT-SECBINFHSA-N	315.398	3.778	0	50	DHAA	
Clc1cc2sc(SCCCn3ccnc3)nc2cn1	2325812956	XNUFICJUNPTBEE-UHFFFAOYSA-N	310.835	3.724	0	50	DHAA	
CCc1ccccc1OCCN1C[C@@H]2[C@@H](CCC[C@@]2(O)CC)C1	2356162789	KCFVBFPCFIWWNP-NSHGMRRFSA-N	317.473	3.501	0	50	DHAA	
Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1	111314	FIOLBSHPQPLBMM-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
O=S(=O)(/C=C/c1ccc2ccccc2c1)NCc1ccccc1	1398410	UWFDZMRMSYNJAC-OUKQBFOZSA-N	323.417	3.930	0	50	DHAA	
O=C(NC1CCCCCC1)c1c(F)c(F)c(F)c(F)c1F	2084188	JMORWYMLHJSFMP-UHFFFAOYSA-N	307.262	3.835	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccc2ccccc12	2389120	YDSAGJMVVUBPOK-HNNXBMFYSA-N	315.369	3.880	0	50	DHAA	in-vitro
COc1ccccc1OCCCCOc1ccc(C=O)cc1	2985883	GJMSJZDRVCUHQT-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
COc1cccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)c1	3907959	GGUBRJOGGLUKNM-UHFFFAOYSA-N	324.336	3.617	0	50	DHAA	
Cc1nnc(NC(=O)CSc2ccc(C(C)(C)C)cc2)s1	4834879	SEVJVEJWGSNJNZ-UHFFFAOYSA-N	321.471	3.875	0	50	DHAA	
C[C@H](O)CNCc1ccc(-c2ccc(Cl)cc2Cl)o1	4942919	PBINHKISSDLYSG-VIFPVBQESA-N	300.185	3.724	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(C)cc1	6613695	HEEWDKLFQYDTQA-UHFFFAOYSA-N	320.439	3.960	0	50	DHAA	
Cc1ccccc1N1CCN(C(=O)c2ccccc2Cl)CC1	8023095	RMZVINIRELLYIQ-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
Cc1ccc(COc2ccc(CNCC3CCNCC3)cc2)cc1	10434585	WBNXAOHQUDYELA-UHFFFAOYSA-N	324.468	3.663	0	50	DHAA	
COc1ccc(OC)c(NC(=O)NC2CCCCCCC2)c1	15934155	SJCKZTKSVOMEFI-UHFFFAOYSA-N	306.406	3.938	0	50	DHAA	
Cc1cccc(C)c1OC[C@@H](C)NC1CSCCSC1	19145703	FLJPLFOSQFCXTC-CQSZACIVSA-N	311.516	3.509	0	50	DHAA	
COc1cccc(CCNCc2cccc(Br)c2)c1	19720526	OZSHKXQIJYMSJG-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
NC(=S)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1	34797502	PHNWDYKOQPFBJK-OAHLLOKOSA-N	315.829	3.735	0	50	DHAA	
Cc1c(CN2CCc3[nH]cnc3[C@H]2C2CC2)[nH]c2ccc(F)cc12	71748200	WOCWAYOUHABOSK-LJQANCHMSA-N	324.403	3.848	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)Nc2cccc(Cl)c2)C1	72117737	CNGZWVXWCGIHOB-OKILXGFUSA-N	323.868	3.830	0	50	DHAA	
Fc1ccc(N[C@H]2CCCN(c3cnc4ccccc4n3)C2)cc1	72167881	IFBRSNBXYUIJHE-INIZCTEOSA-N	322.387	3.850	0	50	DHAA	
c1ccc(Cn2ccnc2[C@H]2CCCN(c3ccccn3)C2)cc1	82100491	SWFNKSFHTMIJTI-SFHVURJKSA-N	318.424	3.710	0	50	DHAA	
Cc1nc(NCc2coc(-c3ccccc3)n2)c2c(C)noc2n1	95360410	QGCWSQCNZCOONR-UHFFFAOYSA-N	321.340	3.502	0	50	DHAA	
COc1ccccc1-n1nc(C2CC2)nc1CCC(F)(F)F	95530026	ZTTOIDVFLQDWFK-UHFFFAOYSA-N	311.307	3.648	0	50	DHAA	
CCCn1ncc(C(=O)N[C@H]2CCCc3occc32)c1C1CC1	121901112	QIPLRSVTMKNXFV-HNNXBMFYSA-N	313.401	3.571	0	50	DHAA	
Cc1cc(Cl)c(C(C)C)cc1OC(=O)C[C@@H]1COC(=O)C1	131835499	GRDJPAABEABTJG-LLVKDONJSA-N	310.777	3.630	0	50	DHAA	
O=C(Cc1ccc(O)cc1)Nc1ccccc1NCC(F)(F)F	133392108	IYIWAGQGCUCRCW-UHFFFAOYSA-N	324.302	3.548	0	50	DHAA	
Cc1nc(CC(=O)N[C@@H]2CCCc3sccc32)c(C)s1	159880782	LAGXWMRZGUFIJX-GFCCVEGCSA-N	306.456	3.558	0	50	DHAA	
CC(=O)N(C)c1cccc(NC(=O)Nc2cccc3[nH]ccc23)c1	192274950	FNNCQMYDMFGKQB-UHFFFAOYSA-N	322.368	3.795	0	50	DHAA	
FC(F)(F)c1nc(Br)ccc1Br	238580584	POQJAUTYAOPUKZ-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
CC(C)N(C[C@H]1C[C@@H]1C)C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	252486952	POFDVCWVOVTHHK-YBARQDEESA-N	319.489	3.601	0	50	DHAA	
Cc1nnc(CN2CCC[C@H](c3nc(C(C)C)cs3)C2)s1	253418433	LYEAKVMCYYSQLP-LBPRGKRZSA-N	322.503	3.806	0	50	DHAA	
C[C@@H](NC1CCN(Cc2ccsc2)CC1)c1cccc(O)c1	253433488	XOFYQZRSPTUNOH-CQSZACIVSA-N	316.470	3.769	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C[C@H](N)c2cccc(F)c2)CC1	255190701	YXDHNTKODIUZCX-INIZCTEOSA-N	322.424	3.863	0	50	DHAA	
Cc1nc(-c2ccncc2)nc(N2CCC(F)(F)[C@H](C)C2)c1C	291172408	RBLCYUULXPCFRB-LLVKDONJSA-N	318.371	3.637	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN(c4nc(C)cc(C)n4)C3)[nH]c2c1	408195388	OUDUMTICKZWPDM-HNNXBMFYSA-N	321.428	3.662	0	50	DHAA	
Cc1c(-c2ccc(C(=O)NC3CCC3)cc2)cnn1C(F)F	534586324	RMYNLTDIAWHQSH-UHFFFAOYSA-N	305.328	3.536	0	50	DHAA	
Fc1ccc(N2CCC(NCCCC[C@H]3CCCO3)CC2)cc1	584901519	RBGLOXHBCJMVNK-IBGZPJMESA-N	320.452	3.733	0	50	DHAA	
C[C@@H](NCc1csc(N(C)C)n1)c1coc2ccccc12	863982621	WDDGIZIWMPQLFE-LLVKDONJSA-N	301.415	3.806	0	50	DHAA	
CSc1ccc(CNCCC(=O)Nc2cccc(C)c2)cc1	952861139	XWLNATXGKDSTEF-UHFFFAOYSA-N	314.454	3.835	0	50	DHAA	
C[C@H]1CCCC[C@@H]1CC(=O)NCc1nc2cnccc2s1	1154663441	FFPBQUADYURRAR-NWDGAFQWSA-N	303.431	3.524	0	50	DHAA	
Oc1cccc(-c2nccn2-c2cccc3c2CCO3)c1Cl	1772816322	NIXXYFYZKZSYDN-UHFFFAOYSA-N	312.756	3.833	0	50	DHAA	
CC(C)(C)[C@H]1CN(c2nncs2)C[C@@H](c2ccccc2)O1	1857724402	BYSVMGHGJHPWNO-UONOGXRCSA-N	303.431	3.531	0	50	DHAA	
O=C(Nc1nc2cc3c(cc2s1)OCO3)C1(F)CCCCC1	1875335318	BKENGTFMBVOLGE-UHFFFAOYSA-N	322.361	3.636	0	50	DHAA	
O=C(CCCCCCNC(=O)c1cncs1)c1ccccc1	2325783427	YXGBAUXEEHJAKW-UHFFFAOYSA-N	316.426	3.706	0	50	DHAA	
CCn1nc(C)c(CNCc2c(C)ccc3cccnc23)c1C	2325783617	MSIUHELUIPDLPD-UHFFFAOYSA-N	308.429	3.666	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@H](C)c1ccc(C)c(O)c1)CCO2	2325787539	GJLGGBRSYRFOAY-DYVFJYSZSA-N	313.397	3.884	0	50	DHAA	
O=S(=O)(Nc1ccccc1F)c1cc(Cl)ccc1Cl	64162	FJGMWUXJTNEHJO-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
CC[C@H](C)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1	74124	HXBPKMZXDPJHMI-VIFPVBQESA-N	309.822	3.767	0	50	DHAA	
C[C@@H]1CN(c2nc(-c3ccccc3)nc3ccccc23)C[C@@H](C)O1	143918	ZLUXQEMARSLVRO-HUUCEWRRSA-N	319.408	3.910	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1ccc(OC(C)C)cc1	144410	YFGYKVAKQOHMKY-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
COc1cc(NC(=O)Cc2ccccc2)c(OC)cc1Cl	292194	OHCCHENIMHLRNI-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCCC4)cc1	305844	FATVVGHPRYQWTC-UHFFFAOYSA-N	310.422	3.694	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2ccccc2C)c1C(=O)OC	369080	ZKMYNHFNOZBLCB-UHFFFAOYSA-N	317.410	3.966	0	50	DHAA	
Cc1ccc(NC(=O)CC2=[N+](C)C(C)(C)Cc3ccccc32)cc1	432679	USVQVKHLWIELBO-UHFFFAOYSA-O	321.444	3.790	0	50	DHAA	
Cc1ccccc1OCc1nnc(S)n1Cc1ccccc1	1288544	PSORKIJFZOFJRX-UHFFFAOYSA-N	311.410	3.503	0	50	DHAA	
Fc1ccccc1CNC1CCN(CCc2ccccc2)CC1	2497424	QOPUABSSWKWSMN-UHFFFAOYSA-N	312.432	3.622	0	50	DHAA	
CN(C(=O)Cc1ccccc1)[C@@H](CN1CCCC1)c1ccccc1	6625489	OVZWUDZIAAHNFG-FQEVSTJZSA-N	322.452	3.525	0	50	DHAA	in-vitro
COc1nc2ccccc2nc1CCC(=O)Nc1cccc(C)c1	6727464	TZTPFRDKBZWMPH-UHFFFAOYSA-N	321.380	3.518	0	50	DHAA	
Cc1cc(CN2CCC[C@@H](CCc3ccccc3F)C2)[nH]n1	11935292	JRGIEGGZGXBBRI-HNNXBMFYSA-N	301.409	3.702	0	50	DHAA	
Cc1ccc(-c2nc(CC(=O)Nc3ccc(C)c(C)c3)no2)cc1	16578656	HXAWWCSYFZWEQR-UHFFFAOYSA-N	321.380	3.843	0	50	DHAA	
COc1cc(Br)c(Cl)cc1Br	36532754	LETNTRISWOPNKQ-UHFFFAOYSA-N	300.377	3.874	0	50	DHAA	
Clc1ccc(Br)cc1I	61692184	JNVDPJAUWVJWAB-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	
Cc1nccnc1N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1	71753343	DJIVMJNRESINBD-CQSZACIVSA-N	324.211	3.670	0	50	DHAA	
CC(C)Oc1ccc(C(=O)N2CCC[C@H]2c2ccccn2)cc1	72419883	NQQRTGRCLKLGRS-SFHVURJKSA-N	310.397	3.846	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2noc(C3CCCC3)n2)c(C)s1	77391079	BTRMZIMWWICJGH-JTQLQIEISA-N	320.462	3.994	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)n[nH]2)cc1	91486385	YCKRHHHVPPGGER-FUHWJXTLSA-N	317.392	3.671	0	50	DHAA	
Cc1ccc(-n2nnnc2N[C@H](C)c2cccc(C)c2C)cc1	170627349	YTEPWDXVUSDKBJ-OAHLLOKOSA-N	307.401	3.761	0	50	DHAA	
c1ccc(Cn2ccnc2CN2CCC[C@H]2c2ccco2)cc1	172026412	CRZUAXGNVOMMGI-KRWDZBQOSA-N	307.397	3.862	0	50	DHAA	
CC(=O)Nc1cccc(CN2C[C@H](C)Oc3c(F)cccc32)c1	185986581	BIPJSVKVRAIHLA-LBPRGKRZSA-N	314.360	3.572	0	50	DHAA	
CCC[C@H]1CCCCN1C(=O)CCc1cccc2c1OCO2	186735176	SAYHFCUUZLASAT-HNNXBMFYSA-N	303.402	3.529	0	50	DHAA	
CSCc1ccc(C(=O)N[C@H](c2cccnc2)C(C)C)o1	220412831	GPFRSWURCMWNDU-HNNXBMFYSA-N	304.415	3.665	0	50	DHAA	
COCCN(C)Cc1cc(C)cc(CN2CCC[C@H](C)C2)c1C	230579746	LWVYXJVQSLHVOO-INIZCTEOSA-N	318.505	3.614	0	50	DHAA	
O=C(c1ccoc1)N1CCc2cc(NC[C@H]3CCC=CO3)ccc21	252496965	PWRONEFLWUZIDH-QGZVFWFLSA-N	324.380	3.587	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@@H]2c3ccccc3C[C@H]2C)c(C)nc1C	362756433	NIJMOQKYJWRSET-WYRIXSBYSA-N	322.408	3.564	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cc(CSC2CCOCC2)ccn1	408524099	QGXZMQGTUFYBQJ-UHFFFAOYSA-N	324.446	3.841	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)cc(O)n1	670472658	UIHWVOVSLDLNPP-AWEZNQCLSA-N	312.413	3.582	0	50	DHAA	
O=C(CC1=CCCCC1)NCc1c(C(=O)O)oc2ccccc12	738455205	WMRXBVVUEGXZIG-UHFFFAOYSA-N	313.353	3.638	0	50	DHAA	
C=CC(=O)Nc1cc(COc2cccc(F)c2)ccc1OC	1338395428	SCVYLFWJYUCBBC-UHFFFAOYSA-N	301.317	3.538	0	50	DHAA	
Cc1c(-c2ccccc2)nn(C)c1NC(=O)c1cc(C(C)C)no1	1529181998	SKOKBLISAZMMEE-UHFFFAOYSA-N	324.384	3.759	0	50	DHAA	
Cc1nnc(C[C@@H]2CC[C@H](N[C@H](C)c3cc(C)c(C)o3)C2)o1	1775960460	MTFZIFKXPBRKBJ-DFBGVHRSSA-N	303.406	3.650	0	50	DHAA	
COc1cc(C)c(-c2nccn2[C@@H]2CCC[C@H](CN)C2)cc1C	1857674023	XQOHKBJZESMSIF-JKSUJKDBSA-N	313.445	3.866	0	50	DHAA	
Cc1cc(CN2C[C@H](C(C)(C)C)O[C@H](c3ccccc3)C2)on1	1857723743	UDJMTUQUQDUHNT-ZWKOTPCHSA-N	314.429	3.971	0	50	DHAA	
C[C@@]1(NC(=O)c2csc(C3CCCCC3)c2)CCC[C@H]1O	2325840682	LDXGWKKEZWUUBG-NVXWUHKLSA-N	307.459	3.829	0	50	DHAA	
Cc1cccc(C)c1-n1cc(-c2ccc([C@H]3CCCN3)cc2)nn1	2325857008	MAKYGTLFWRLUMC-GOSISDBHSA-N	318.424	3.976	0	50	DHAA	
O=C(Nc1cccc(-c2nc3ccccc3o2)c1)C(F)(F)F	268240	WSPGVNXKHNEGGH-UHFFFAOYSA-N	306.243	3.996	0	50	DHAA	
O=C1c2ccccc2[C@@]2(c3ccc(Cl)cc3)OCCCCN12	398943	SKKAEGGNARDRLN-GOSISDBHSA-N	313.784	3.807	0	50	DHAA	
CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C)cc1)C2	427727	IXXDMAJFNWYZFW-CQSZACIVSA-N	311.381	3.721	0	50	DHAA	
COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OC	615061	ZVORXMXVWHRHHQ-UHFFFAOYSA-N	310.349	3.709	0	50	DHAA	
C[C@H](NC(=O)c1sc2ccccc2c1Cl)[C@@H]1CCCO1	1054587	ZPOLVNPAJUQHAV-ONGXEEELSA-N	309.818	3.852	0	50	DHAA	
O=C(NC(=O)c1ccccc1Cl)Nc1cccc(Cl)c1	2544934	CZCLUFTWCXPFOV-UHFFFAOYSA-N	309.152	3.955	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)c2cccc(F)c2)cc1	3556277	WDTXARACPVTNBN-UHFFFAOYSA-N	301.317	3.645	0	50	DHAA	
O=Cc1c(-c2ccc(F)cc2)nc2sc3c(n12)CCCC3	4025532	TVJOWYKTIBBRBP-UHFFFAOYSA-N	300.358	3.893	0	50	DHAA	
CC[C@H](CO)NCc1ccc(-c2ccc(Br)cc2)o1	4942900	QAEJJZXCARWVSB-CYBMUJFWSA-N	324.218	3.570	0	50	DHAA	
O=C(CCC1CCCCC1)NCc1nc(-c2ccccc2)no1	4943791	RKSRFTISQZQIDW-UHFFFAOYSA-N	313.401	3.713	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(Br)ccc1F	7608925	YRBZXWWWYKOLSH-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	
CCCc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1	13331559	FBNCLYLMQAFGQG-UHFFFAOYSA-N	308.425	3.602	0	50	DHAA	
C[C@@H]1CN([C@H](C)Cc2cccc(C(F)(F)F)c2)C[C@@H](C)O1	23280737	JPXWTDOUGVVMTG-JHJVBQTASA-N	301.352	3.746	0	50	DHAA	
c1ccc(CCc2noc(COc3ccc4cnoc4c3)n2)cc1	72170363	LDVLXOQUVJOHKI-UHFFFAOYSA-N	321.336	3.575	0	50	DHAA	
C=Cc1cccc(CN2CC[C@@]3(CCCN(CC4CC4)C3=O)C2)c1	91444649	VSVCPSLPHVENDF-NRFANRHFSA-N	324.468	3.554	0	50	DHAA	
CCOc1cc(C)ccc1NC(=O)c1cccc(-n2ccnc2)c1	117620537	HQFLHTICTIVLED-UHFFFAOYSA-N	321.380	3.832	0	50	DHAA	
OCc1cccc(NCc2cnc(-c3cccs3)s2)c1	170606929	CZNSVDAJQIXCDP-UHFFFAOYSA-N	302.424	3.976	0	50	DHAA	
Cc1ccc(CCCN2CCO[C@H](CCc3ccccc3)C2)cn1	170616091	ODJXLIZSHRGBTI-OAQYLSRUSA-N	324.468	3.656	0	50	DHAA	
CC(C)CC[C@](C)(O)CNc1ncnc2sc3c(c12)CCC3	170637157	URXMKHYGDGKVNW-KRWDZBQOSA-N	319.474	3.779	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)Nc1cnn([C@H](C)C2CC2)c1	187951668	HPDWWNKTVKMGED-GFCCVEGCSA-N	308.385	3.896	0	50	DHAA	
CCOC(=O)/C(C)=C\c1c(Cl)cc(C(=O)O)cc1Cl	203742113	YHVIKIKTANFPCN-DAXSKMNVSA-N	303.141	3.658	0	50	DHAA	
COc1cccc([C@@H]2CCN2Cc2csc(C(C)=O)c2)c1	215912209	QWNIYUDVLJDSPK-INIZCTEOSA-N	301.411	3.906	0	50	DHAA	
C[C@H]1c2c(F)cccc2CCN1CCCC(=O)OC(C)(C)C	225493943	FEEGXJTWADSCBJ-ZDUSSCGKSA-N	307.409	3.867	0	50	DHAA	
CC(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccc(O)cc1	241693913	QITIVJMUFOTKGP-KRWDZBQOSA-N	314.772	3.743	0	50	DHAA	
CCc1onc(C)c1NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1	328593590	MLNHTVCRNVBJKK-CYBMUJFWSA-N	323.437	3.604	0	50	DHAA	
CCc1nc(C)c(C(=O)N[C@H](c2ccccc2)c2ccco2)o1	356989429	SJKMRBZBIZWFBC-MRXNPFEDSA-N	310.353	3.658	0	50	DHAA	
Cc1cc(-c2cccc3cccnc23)nc(N2CCCCC2)n1	426379676	KCBMAMGGVIMFST-UHFFFAOYSA-N	304.397	3.991	0	50	DHAA	
O=C(O)c1cccnc1CN1C[C@H](c2ccccc2)C2(CCC2)C1	659796412	VXXUPPGYQKLDNB-QGZVFWFLSA-N	322.408	3.550	0	50	DHAA	
C[C@H](CCc1ccc(F)cc1)C(=O)Nc1n[nH]cc1C1CC1	869068579	RWEHNFVAGXXYBB-LLVKDONJSA-N	301.365	3.634	0	50	DHAA	
O=C(O)c1oc2ccccc2c1CN(CC(F)F)C1CCC1	903625855	TWSHWLWCULJFPV-UHFFFAOYSA-N	309.312	3.751	0	50	DHAA	
CN(Cc1cccc(C(=O)O)n1)C[C@]1(c2ccccc2)CC1(C)C	1506409989	QKLSAJKQOUGFHK-FQEVSTJZSA-N	324.424	3.580	0	50	DHAA	
Fc1ccc(Cn2cc(OCc3cnc(Cl)s3)cn2)cc1	1875313294	OHVGGUHTMXKWPV-UHFFFAOYSA-N	323.780	3.759	0	50	DHAA	
COC(=O)C1(Cc2cn(CCCCC3CC3)nn2)CCCCC1	1875333089	ZIRJHCCDAVECQU-UHFFFAOYSA-N	319.449	3.524	0	50	DHAA	
CC(C)[C@@H](NCc1cnc2ccsc2c1)c1cnn(C)c1	2325763153	QIGAHLCJDHYNHH-MRXNPFEDSA-N	300.431	3.517	0	50	DHAA	
C[C@H](NC(=O)c1cc(-c2ccccc2)cs1)c1nccn1C	2325859574	BPDHBNFRFFHGMN-LBPRGKRZSA-N	311.410	3.640	0	50	DHAA	
c1ccc(C2(CNC[C@@H]3COc4ccccc4O3)CCCC2)cc1	186725	VLEKPJGZFAKGKV-GOSISDBHSA-N	323.436	3.928	0	50	DHAA	biogenic
Cc1cc(S(=O)(=O)N2CCCCCC2)c(Cl)cc1Cl	263819	DHYKDYBDRRFVTB-UHFFFAOYSA-N	322.257	3.867	0	50	DHAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cccc3ccccc13)OC2=O	308516	LDXKDZPUJVLPHZ-UXHICEINSA-N	323.392	3.900	0	50	DHAA	biogenic
CCSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1	2749951	PXGRPQSPXKIGPI-UHFFFAOYSA-N	314.823	3.948	0	50	DHAA	
Cc1cc(-c2ccccc2)c2c(n1)sc1c(O)cc(=O)[nH]c12	3653502	RNEJAXWYSZGXSP-UHFFFAOYSA-N	308.362	3.819	0	50	DHAA	
CC[C@@H](C(=O)Nc1cccc(C(=O)OC)c1C)c1ccccc1	4828867	ISHWBUAOQSMMDZ-OAHLLOKOSA-N	311.381	3.914	0	50	DHAA	
Cc1ccc(NC(=O)[C@H](C)Sc2nc(C)cc(C)n2)cc1	13942656	CEJDSLCTOKLOKQ-ZDUSSCGKSA-N	301.415	3.521	0	50	DHAA	
Cc1cc(N2CCCC[C@@H]2CCO)nc2cc(Cl)ccc12	23633934	SCGMPHUURFTDDD-CQSZACIVSA-N	304.821	3.938	0	50	DHAA	
Cc1cc(-c2c(-c3ccccc3)ncn2CCCO)cc(C)c1O	65381849	MMQZLHPUQKMLKH-UHFFFAOYSA-N	322.408	3.922	0	50	DHAA	
C[C@@H](c1nccs1)N(C)C(=O)c1c[nH]nc1C1CCCCC1	67878471	NULUUYQAVMYQFR-NSHDSACASA-N	318.446	3.747	0	50	DHAA	
C[C@H](C1CCN(c2ncc(Cl)cc2F)CC1)N1CCCC1	95368674	FXDMAPNRHXXTLX-GFCCVEGCSA-N	311.832	3.575	0	50	DHAA	
O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1	100576339	AIALJBGWBQPRBW-LBPRGKRZSA-N	317.747	3.601	0	50	DHAA	
Cc1ccc2nc(-c3cc(=O)n4c5c(cccc35)CCC4)[nH]c2c1	101782644	HODHYPIDSOPEAJ-UHFFFAOYSA-N	315.376	3.799	0	50	DHAA	
Cn1ccc(NC(=O)c2cc(-c3ccccc3)ccc2Cl)n1	110183849	QEZASSSNGQPFOB-UHFFFAOYSA-N	311.772	3.993	0	50	DHAA	
Brc1cccc2[nH]cc(I)c12	168196032	ZIZWZWBILIAEKU-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1Cc1nnc(C2CCC2)n1C	181371584	XBDHQSHURZDLTG-MRXNPFEDSA-N	304.482	3.873	0	50	DHAA	
CSc1nc(C(=O)N2CCC[C@@H](c3ccccc3)C2)cs1	215514473	SNJBPZLSEXAZCA-CYBMUJFWSA-N	318.467	3.885	0	50	DHAA	
Fc1ccc(OC[C@H]2CCCN(Cc3cscn3)C2)cc1	215846385	RCEMOKGPLSCBTQ-ZDUSSCGKSA-N	306.406	3.573	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1c1nc(-c2cn(C)nc2C(F)(F)F)no1	331593878	PCTDCSJPSUKJAB-BDAKNGLRSA-N	314.311	3.783	0	50	DHAA	
CC(C)[C@@H](CNC(=O)c1cc[nH]c1C1CCC1)c1cccnc1	345230009	ICFXHUHKMNYGAZ-QGZVFWFLSA-N	311.429	3.847	0	50	DHAA	
C[C@H](c1ccncc1)N1CCC(Nc2ccc(Cl)cn2)CC1	425239316	NVLWIPGNBOCXAP-CYBMUJFWSA-N	316.836	3.768	0	50	DHAA	
C[C@H](NC(=O)c1ccc(-c2ccncc2N)cc1)C1=CCCCC1	534634821	ZDKYDCVRXFRKTR-AWEZNQCLSA-N	321.424	3.950	0	50	DHAA	
Clc1ccsc1CN1CCC(Oc2ccncc2)CC1	670453168	ZRNLNUMJZIVTDU-UHFFFAOYSA-N	308.834	3.840	0	50	DHAA	
Cc1oc2c(c1C(=O)N[C@H](C)C1=CCCCC1)C(=O)CCC2	670455812	SYJNBTUEVMRCSF-LLVKDONJSA-N	301.386	3.726	0	50	DHAA	
Cc1cc2cc(NC(=O)CN(C)Cc3ccccc3)ccc2o1	823712732	MQAXBZZITUJCRX-UHFFFAOYSA-N	308.381	3.812	0	50	DHAA	
C[C@H](c1ccc(Cl)cc1)N(C)Cc1cncc(C(=O)O)c1	903887613	XTVIRALRMJPLGQ-LLVKDONJSA-N	304.777	3.626	0	50	DHAA	
O[C@H](c1cccs1)C1CCN(Cc2ccc(Cl)o2)CC1	952987668	PDCMTLUILWLLIR-HNNXBMFYSA-N	311.834	3.940	0	50	DHAA	
CN(Cc1cccc(C(=O)O)n1)C[C@@]1(c2ccccc2)CC1(C)C	1506409994	QKLSAJKQOUGFHK-HXUWFJFHSA-N	324.424	3.580	0	50	DHAA	
C[C@H](O)CC(C)(C)CN[C@H](c1ccccc1)c1cscn1	1775992322	LFZWNTGQVLPBGR-XJKSGUPXSA-N	304.459	3.619	0	50	DHAA	
Clc1ccc(-n2ncnc2[C@H]2C[C@@H]3CC[C@H]2O3)cc1Cl	1857719505	NPXVRCJNXWODRW-OUJBWJOFSA-N	310.184	3.609	0	50	DHAA	
CC(C)(C)OC(=O)N1C[C@@H](C2CCCCC2)CC[C@@H]1C(=O)O	1857779648	UWHLSLLTECOQIP-UONOGXRCSA-N	311.422	3.667	0	50	DHAA	
CCc1cc2c(S[C@@H](C)c3n[nH]c(C)n3)ncnc2s1	1875266005	ZGKOJEPVUJUSPV-ZETCQYMHSA-N	305.432	3.534	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3cc(Cl)cc(OC)c3)C[C@H]21	2356144586	FBBFXEDSLKQWGH-QGTPRVQTSA-N	323.864	3.722	0	50	DHAA	
O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccc(F)cc1	62605	RPGSLWMYWKLKJL-UHFFFAOYSA-N	310.111	3.933	0	50	DHAA	
OCCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12	1792769	ZFYOXEYOTMNKRY-UHFFFAOYSA-N	313.788	3.745	0	50	DHAA	
O=C(NCCSc1ccccc1)c1ccc2ccccc2n1	2170566	ATLHDZNQHLIHLG-UHFFFAOYSA-N	308.406	3.757	0	50	DHAA	
CCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12	2879523	PAKUQEWBWBPVQY-UHFFFAOYSA-N	320.392	3.886	0	50	DHAA	
COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12	3063707	OUMVMRXDZHUBIK-UHFFFAOYSA-N	310.401	3.842	0	50	DHAA	
CC(C)(C)c1ccc(C2=N/C(=C\c3cccnc3)C(=O)O2)cc1	4644421	DREUVSJFZBNKNS-WJDWOHSUSA-N	306.365	3.724	0	50	DHAA	
O=C(Cc1cccc(F)c1)Nc1ccc(Br)cc1	4811024	YJYXRZTWNDSHJZ-UHFFFAOYSA-N	308.150	3.769	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1OCCc2ccccc21	4858301	YZPYIIQRBINMCO-OAHLLOKOSA-N	321.298	3.958	0	50	DHAA	
Cc1ccc(CSCCNC(=O)c2ccc(F)cc2)cc1	5106539	DFTHEJBCUQZOEQ-UHFFFAOYSA-N	303.402	3.797	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	12138287	CKPXTZXXYYBAGY-UHFFFAOYSA-N	324.424	3.788	0	50	DHAA	
c1cc(C2CCCCC2)ccc1-c1cnnc(N2CCCO2)n1	12208915	FTFGHJHUUHZKRL-UHFFFAOYSA-N	310.401	3.728	0	50	DHAA	
CCOC(=O)c1cnc2cc(Br)ccc2c1Cl	38843292	NYXULZOUQJAFCL-UHFFFAOYSA-N	314.566	3.827	0	50	DHAA	
CCN(C(=O)CC12CC3CC(CC(C3)C1)C2)C1CCOCC1	55152815	FTGFDLNJSKKZBH-UHFFFAOYSA-N	305.462	3.620	0	50	DHAA	
Cc1oc(-c2ccccc2Cl)cc1C(=O)NC[C@H]1CCCO1	55154780	MMIVFHQVNBNFBW-GFCCVEGCSA-N	319.788	3.817	0	50	DHAA	
CC(C)=Cc1c(-c2ccccc2)ncn1CCCN1CCCC1=O	65534265	YANQVCWDQPMLFS-UHFFFAOYSA-N	323.440	3.986	0	50	DHAA	
Cc1nc[nH]c1-c1nccn1Cc1scnc1-c1ccccc1	71738658	VAXUEAJVVMKDMB-UHFFFAOYSA-N	321.409	3.753	0	50	DHAA	
CCOC(=O)[C@H](C)C[C@H](N)Cc1ccc(-c2ccccc2)cc1	78827665	OKDSPZRSANXDRL-BEFAXECRSA-N	311.425	3.813	0	50	DHAA	in-vitro
Oc1ccccc1-c1cc(-c2ncnn2CC2CCCCC2)[nH]n1	91635448	YEEIYHHQDONNPY-UHFFFAOYSA-N	323.400	3.621	0	50	DHAA	
Cc1cccc(NC(=O)N2CCN=C2c2cccc(Cl)c2)c1	170292564	LDXUDAPHAIWEMM-UHFFFAOYSA-N	313.788	3.943	0	50	DHAA	
Cc1cc(C)c(-n2cccn2)c(CN2CCC(F)(F)CC2)c1	215201905	FPVHFILHZYDXCJ-UHFFFAOYSA-N	305.372	3.720	0	50	DHAA	
Cc1csc([C@H]2COCCN2Cc2ccc3occc3c2)n1	289591690	IPEUIKQAZPMNED-OAHLLOKOSA-N	314.410	3.771	0	50	DHAA	
Cn1ccc(CNc2ncnc3sc(-c4ccccc4)cc23)n1	345149059	LYZYYCTUPXSPBY-UHFFFAOYSA-N	321.409	3.704	0	50	DHAA	
c1ccc([C@@H](CNC2CCC(C3CCC3)CC2)c2nc[nH]n2)cc1	668225440	MRQVTBWXBQJLAY-NKELODKYSA-N	324.472	3.885	0	50	DHAA	
COc1cc(OC)cc(-c2nnc(SCC(C)(F)F)o2)c1	1616034671	LPFHRIHTIFVJGO-UHFFFAOYSA-N	316.329	3.501	0	50	DHAA	
O[C@H](COc1ccccn1)Cn1c2ccccc2c2ccccc21	1775971106	FOXQSSHHFHPTCQ-HNNXBMFYSA-N	318.376	3.629	0	50	DHAA	
CC(C)NC(=O)c1ccc(NCC2([C@H]3CCCCO3)CC2)cc1	1875279620	WFGSCVJACLVPNO-QGZVFWFLSA-N	316.445	3.586	0	50	DHAA	
COc1ccnc2c(N[C@H](C)c3snnc3C)cccc12	1875285439	NJTXSLGEPDDWIJ-SECBINFHSA-N	300.387	3.576	0	50	DHAA	
CC(C)c1c(C(=O)N[C@H]2C[C@@]2(C)C2(C)CC2)nc2n1CCCC2	1875357715	UAQVPZQVJXEBPM-ORAYPTAESA-N	315.461	3.651	0	50	DHAA	
C[C@@H](NCc1ccc2c(c1)CCC2)c1nc(-c2cccs2)n[nH]1	2325856773	BJIKRXXEPZMSFW-GFCCVEGCSA-N	324.453	3.873	0	50	DHAA	
Cc1cccc(C)c1-n1cc(-c2ccc([C@@H]3CCCN3)cc2)nn1	2325857009	MAKYGTLFWRLUMC-SFHVURJKSA-N	318.424	3.976	0	50	DHAA	
COc1ccc(N2C(=O)CS[C@@H]2c2ccc(F)c(F)c2)cc1	423890	IMNPSKUREUEVML-MRXNPFEDSA-N	321.348	3.752	0	50	DHAA	
O=C(Nc1ncccc1Cl)c1ccc(Br)cc1	534913	BTNHOPDFHAVHTO-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
Cc1ccc(C)c(OCC(=O)NCc2ccccc2Cl)c1	858663	HYOIORYOWPFNAV-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
Cc1sc(NC(=O)c2ccncc2)nc1-c1ccc(F)cc1	1053341	FCLWUPMGQFKUNX-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
Cc1ccc(Oc2nc(-c3ccccc3)ncc2C(=O)O)cc1	1404973	OMPQGWQGSCEPRE-UHFFFAOYSA-N	306.321	3.943	0	50	DHAA	
C[C@H](NC(=O)/C=C/c1ccccc1)[C@@H]1OCCc2ccccc21	4026325	KBEHEPIHIKNOCU-JCFHGJPSSA-N	307.393	3.519	0	50	DHAA	biogenic
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2O)no1	6873266	JQNBUEBGLDGUBJ-UHFFFAOYSA-N	316.263	3.578	0	50	DHAA	
COc1cccc2c(N)c(C(=O)c3ccc(Cl)cc3)oc12	9659834	HMKKDOVVAZHOII-UHFFFAOYSA-N	301.729	3.908	0	50	DHAA	biogenic
CC(C)=CC(=O)N[C@H]1CCCc2c1cnn2-c1ccc(C)c(C)c1	12301810	MDXNBOHOEKGRKN-SFHVURJKSA-N	323.440	3.949	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cccc(C(=O)N2CCCCC2)c1	14567834	KPHBOEPWVZNICH-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
O=Cc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1	17111206	GHBZCTMAQQRLKD-XNTDXEJSSA-N	309.346	3.740	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1ccc(F)cc1F)CC2	19536913	RQXQEJJCBXCDBO-UHFFFAOYSA-N	319.351	3.540	0	50	DHAA	
Cc1cc(C(=O)N(C)[C@@H](C)c2ccon2)c2cccc(C)c2n1	55098815	ITSYQCBPPICDMA-ZDUSSCGKSA-N	309.369	3.673	0	50	DHAA	
Cc1ccc2c(C(=O)N[C@H](C)Cc3ccncc3)cc(C)nc2c1	55393294	RSSUEXSQEHCHPI-CQSZACIVSA-N	319.408	3.608	0	50	DHAA	
C[C@@H](CN1CCN(Cc2cccc(Cl)c2)CC1)C(F)(F)F	72121819	NAHRPSYHARYKKD-LBPRGKRZSA-N	320.786	3.656	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(c2cccc(C(F)(F)F)n2)C1	91780109	FHJKFZKZUKXJNS-GFCCVEGCSA-N	324.350	3.701	0	50	DHAA	
COCC1(CNC(=O)c2oc3cc(C)ccc3c2C)CCCC1	91906695	JPUFZUGFMVWMAP-UHFFFAOYSA-N	315.413	3.986	0	50	DHAA	
Cc1ccc(-c2nc(CN3CCC[C@H]3C(C)(C)O)cs2)cc1	119060686	SLQGKRUGIJXZCA-INIZCTEOSA-N	316.470	3.854	0	50	DHAA	
O=C(CC(F)(F)F)N1CCC(Oc2ccccc2Cl)CC1	125723213	LPSIKBCHEKWMGM-UHFFFAOYSA-N	321.726	3.662	0	50	DHAA	
O=C(c1cscn1)N(CC1CCCCC1)c1ccccn1	157541215	RPOSQWNMKOYQMB-UHFFFAOYSA-N	301.415	3.765	0	50	DHAA	
CC[C@H](NC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1)c1ccncc1	194987619	ZHAWJMQCVGNCSP-YESZJQIVSA-N	313.376	3.527	0	50	DHAA	
C[C@@H](C(=O)N1CCCCCC1)N1CCC[C@]2(CC=CCC2)C1	230212445	VAHGGHDEELJVNP-PKOBYXMFSA-N	304.478	3.600	0	50	DHAA	
COc1cc(NC(C)=O)ccc1NCc1sccc1Cl	241301068	LQBZHVNIPKTRMP-UHFFFAOYSA-N	310.806	3.981	0	50	DHAA	
CCOC(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1	245380967	XUCBUVYVYSGRRX-LZLYRXPVSA-N	321.392	3.650	0	50	DHAA	
CC[C@H](NC(=O)C(=O)N[C@H](CC)c1ccccc1)c1ccccc1	252571708	YLCGNMOITJLZJM-HDICACEKSA-N	324.424	3.521	0	50	DHAA	
CCN(CC)C(=S)SCc1nc2ccccc2nc1C	255932670	JDQQHYWRZZYSQW-UHFFFAOYSA-N	305.472	3.798	0	50	DHAA	
O=C(N[C@H]1CCc2cc(Cl)ccc21)c1ncoc1C1CC1	294502848	IJLQRGIWDUNOCD-ZDUSSCGKSA-N	302.761	3.623	0	50	DHAA	
N=C(O)[C@H]1CCC[C@@H](C(=O)N2CCc3cc(Cl)ccc32)C1	332040315	XUOKYQKLFSPDDX-NWDGAFQWSA-N	306.793	3.571	0	50	DHAA	
Cn1c(-c2ccc(Oc3cnccn3)cc2)nc2cc(F)ccc21	438827361	RODPYCPSBDICET-UHFFFAOYSA-N	320.327	3.962	0	50	DHAA	
CCOc1ccc(C(=O)N[C@H](CC(C)C)c2cccnc2)o1	534589105	DJTWPYXVNYNVEK-CQSZACIVSA-N	302.374	3.591	0	50	DHAA	
CCc1noc(C)c1COc1cccc2c1[C@H](O)CC(C)(C)O2	810010207	FECDSLNNJVCIJM-CQSZACIVSA-N	317.385	3.719	0	50	DHAA	
CC[C@H](NC(=O)CC(C)(C)COC(C)=O)c1csc(C)c1	844101676	FKVRJVUGSPNHDA-AWEZNQCLSA-N	311.447	3.603	0	50	DHAA	
O=C(c1cccc(Nc2nccs2)c1)N1CC[C@@H]2CCC[C@@H]21	890233282	UTKWVCFQRUQFPJ-WFASDCNBSA-N	313.426	3.901	0	50	DHAA	
O=C(c1cc(C(F)F)[nH]n1)N(C/C=C/c1ccccc1)C1CC1	1506405085	XHCWOTAWFBITGS-QPJJXVBHSA-N	317.339	3.665	0	50	DHAA	
O=C(NCc1ccc2occc2c1)NC[C@@H]1CCC[C@H](F)C1	1616044871	OAGHZJAJZFZBBK-DOMZBBRYSA-N	304.365	3.760	0	50	DHAA	
Cc1cccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)c1C	1704336790	NTHAXGLSTZMBME-FGYAAKKASA-N	300.490	3.854	0	50	DHAA	
CC(C)[C@H]1CN(c2noc(C3CC3)n2)C[C@@H](c2ccccc2)O1	1857713946	YKOZTXJQXPJSFU-CVEARBPZSA-N	313.401	3.550	0	50	DHAA	
CN(C)Cc1cccc(-c2cn(C)nc2-c2ccc(F)cc2)c1	1875290197	FGOVCIXVBFPODR-UHFFFAOYSA-N	309.388	3.955	0	50	DHAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1cccc2ncsc12	1940196185	QHMWGHYBRLDWMF-HNNXBMFYSA-N	311.410	3.915	0	50	DHAA	
O=C(Cc1ccc(Br)cc1)Nc1cccc(F)c1	30581	JATBYVOKMNJDEK-UHFFFAOYSA-N	308.150	3.769	0	50	DHAA	
COc1nc(Nc2ccc(C)cc2)nc(NC2CCCCC2)n1	439562	OGXOKUCEMQCDCB-UHFFFAOYSA-N	313.405	3.677	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1cccc(NC(C)=O)c1	455996	ZTLKTADETPLACY-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
O=C1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	2358169	DGUYNCOMHJNSBV-UHFFFAOYSA-N	306.148	3.723	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCCC3)c1	3524129	CTRZMDMQIKIGJQ-UHFFFAOYSA-N	314.410	3.838	0	50	DHAA	
Cc1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1C	4310109	QCDYXOVTSMRMNC-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
CN(CCOC(=O)c1ccc(Cl)cc1Cl)C(C)(C)C	4680287	PXLUSLQEYUVNGV-UHFFFAOYSA-N	304.217	3.881	0	50	DHAA	
O=C(NCc1ccc(F)cc1)NC12CC3CC(CC(C3)C1)C2	4741281	YUFVJLFCEQLESG-UHFFFAOYSA-N	302.393	3.594	0	50	DHAA	
O=C(Nc1c(F)cccc1F)c1ccc(CN2CCCC2)cc1	10371248	DSIJPDOPQKNUIY-UHFFFAOYSA-N	316.351	3.813	0	50	DHAA	
CC(C)/C=C/C(=O)N1CCC[C@@H](C(=O)c2ccc(Cl)cc2)C1	12467963	CZSHDKGQHUDJET-HYJLXUOHSA-N	319.832	3.974	0	50	DHAA	
CCCCN(CCCCO)CCC1CC(C)(C)NC(C)(C)C1	19224203	VBAOYQMXJRLNSP-UHFFFAOYSA-N	312.542	3.808	0	50	DHAA	
Clc1ccccc1-c1n[nH]c2c1CN([C@@H]1CCSC1)CC2	20542040	OPOPMCQBDJCKRU-LLVKDONJSA-N	319.861	3.594	0	50	DHAA	
Cc1nn(C)c(C)c1CN1CCC(Cc2ccccc2F)CC1	32519510	WFNDWRMXTJEAQX-UHFFFAOYSA-N	315.436	3.631	0	50	DHAA	
CC[C@H]1CN(Cc2cccs2)Cc2cc(OC)ccc2O1	55042227	SHOJFUCXVLKBFM-AWEZNQCLSA-N	303.427	3.930	0	50	DHAA	
COc1cccc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)n1	71747647	NXDYTTGRCQMCAY-INIZCTEOSA-N	312.413	3.538	0	50	DHAA	
C[C@H](NC(=O)N[C@@H]1CC(C)(C)c2ccccc21)c1cccnc1	128824560	ZKDDNNWWRYUAIJ-SUMWQHHRSA-N	309.413	3.864	0	50	DHAA	
O=C(CC[C@H]1CCNC1)Nc1ccccc1-c1cccs1	134499396	XTTIBVKIPDGFPR-ZDUSSCGKSA-N	300.427	3.743	0	50	DHAA	
CSc1ccccc1C(=O)N1CCCCC[C@H]1c1ncon1	194378142	JVZXUJROMFVOHD-ZDUSSCGKSA-N	317.414	3.549	0	50	DHAA	
CCN(Cc1ccncc1)C(=O)c1ccc(-c2ccccc2)n1C	215629765	GIAKGAYJZBAAPP-UHFFFAOYSA-N	319.408	3.749	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1ccc2cccc(F)c2n1	216463730	RWSTWTUYSNWMFH-KRWDZBQOSA-N	323.371	3.992	0	50	DHAA	
CCCCOc1ccc(C(=O)N2CC[C@H](c3ccccn3)C2)cc1	225600097	ZJVTVGZHVGDNMC-KRWDZBQOSA-N	324.424	3.890	0	50	DHAA	
C[C@H](c1ccccn1)N1CCC[C@@H](n2ccc(C(F)(F)F)n2)C1	239654032	BMJJLJFCUXXSGW-CHWSQXEVSA-N	324.350	3.695	0	50	DHAA	
Cc1ccsc1CN(Cc1noc(-c2ccco2)n1)C1CC1	252487738	IAXVRFVRPQWMND-UHFFFAOYSA-N	315.398	3.864	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@@H](C(=O)O)c3ccccc32)sc1C	317192746	KLQYAPXJJSJWIB-CYBMUJFWSA-N	315.394	3.584	0	50	DHAA	
Cc1nc2cccc(C(=O)NC3(c4ccccc4)CCC3)c2[nH]1	338505211	LYNUWJMJBVPBRR-UHFFFAOYSA-N	305.381	3.681	0	50	DHAA	
O=C(C[C@H]1CCCOC1)N(Cc1cccnc1)C1CCCCC1	426395473	YEVAVJFDIJAZNU-MRXNPFEDSA-N	316.445	3.560	0	50	DHAA	
CCSCc1ccc(NC(=O)N2CC[C@@H]2C(F)F)cc1	603028532	HDIHWDYJPZPCGI-GFCCVEGCSA-N	300.374	3.811	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc([C@H](C)C(=O)O)c2)c(C)s1	666364874	JXBBEFMPKINWAZ-JTQLQIEISA-N	303.383	3.805	0	50	DHAA	
CCCc1onc(-c2cscc2Br)c1C(=O)O	675058241	YUSQJEHFNIBLTK-UHFFFAOYSA-N	316.176	3.816	0	50	DHAA	
Cc1nn(C)cc1NC(=O)[C@@H](C)SCc1ccc(Cl)cc1	1506408074	BFQWWMPKYGFXHS-LLVKDONJSA-N	323.849	3.642	0	50	DHAA	
CN(Cc1cccc2cnccc12)C1CSCCSC1	1506422605	RJTWRPAKLSKZMK-UHFFFAOYSA-N	304.484	3.515	0	50	DHAA	
CCn1ncc(NC(=O)[C@H](Oc2ccccc2C)C(C)C)c1C	1506424899	DDQWTIJVQJSEHA-QGZVFWFLSA-N	315.417	3.562	0	50	DHAA	
Cc1noc(NC(=O)c2ccn(C(C)C)n2)c1-c1ccccc1	1529161795	QGFFNBINSYAUEZ-UHFFFAOYSA-N	310.357	3.680	0	50	DHAA	
CCc1noc(NC(=O)c2cccc(-n3nc(C)cc3C)c2)c1C	1529187357	SGSCOFWIQYKXAW-UHFFFAOYSA-N	324.384	3.600	0	50	DHAA	
CCCc1ncc(CN[C@H]2CCc3cc(OC)c(F)cc32)o1	1615626876	JZGFBZHZNVTWFL-HNNXBMFYSA-N	304.365	3.552	0	50	DHAA	
CC(C)Oc1ccc(C(=O)O)cc1NC1CC2(CCOCC2)C1	1875270541	QDTSJISDNOUSMV-UHFFFAOYSA-N	319.401	3.543	0	50	DHAA	
O=C1C[C@H](c2ccccc2Cl)c2cc3c(cc2N1)OCCO3	107713	AVEOHHJSWGFOKJ-LLVKDONJSA-N	315.756	3.585	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)SCc2ccccc2)cc1	379493	UCKVLSVVMTVHHL-ZDUSSCGKSA-N	301.411	3.956	0	50	DHAA	
Cc1ccc(NC(=O)/C=C/c2ccc(Br)cc2)nc1	475631	IHNCVTBJUMLKMS-WEVVVXLNSA-N	317.186	3.804	0	50	DHAA	
Cc1ccc(C(C)C)cc1OCCOCCN1CCCCC1	3003906	PCHRJDPFXRWDIY-UHFFFAOYSA-N	305.462	4.000	0	50	DHAA	
Cc1ccc(C(C)C)c(OCc2nnc(S)n2C2CC2)c1	6668188	CNHDWTHSSIOTMN-UHFFFAOYSA-N	303.431	3.913	0	50	DHAA	
C[C@H]1C[C@H](C)CN(C(=O)Nc2ccc(Br)cc2)C1	6726916	CRZIGQCEMAYOOD-QWRGUYRKSA-N	311.223	3.959	0	50	DHAA	
O=C(C1CCCCC1)N1CCN(Cc2ccccc2Cl)CC1	16604892	BRIJNMKXTSAEEJ-UHFFFAOYSA-N	320.864	3.565	0	50	DHAA	
CC[C@@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C	20573014	GZIVRJXLVBTRSA-LLVKDONJSA-N	318.396	3.607	0	50	DHAA	
Cc1ncc(-c2nc3c(cnn3[C@H](C)c3ccccc3)[nH]2)s1	20909131	NFKJBVYHFKFEBR-SNVBAGLBSA-N	309.398	3.801	0	50	DHAA	
c1ccc(-n2cc(-c3ccnc(NC4CCCC4)n3)cn2)cc1	48435936	BBGNXBRQJSLCIV-UHFFFAOYSA-N	305.385	3.684	0	50	DHAA	
Cc1ccc(C)c(OCCN(C)Cc2nc3ccccc3n2C)c1	55119844	RKIFPLBTMGWUAX-UHFFFAOYSA-N	323.440	3.701	0	50	DHAA	
CCCO[C@H]1CCCN(C(=O)Nc2ccccc2SC)C1	67662276	FRWDOWHEWWKFBR-ZDUSSCGKSA-N	308.447	3.831	0	50	DHAA	
Cc1cc(CNCc2c(C)n(CC(C)C)c3ccccc23)[nH]n1	67920699	CWBJSTUEMJOXNR-UHFFFAOYSA-N	310.445	3.927	0	50	DHAA	
CC(=O)NCC[C@H]1CCCN(Cc2c(C)ccc3ccccc23)C1	67975801	GCHQROZGEDFSAO-GOSISDBHSA-N	324.468	3.886	0	50	DHAA	
CCc1[nH]c2ccc(CNC(=O)CCC(F)(F)F)cc2c1C	71750241	SDVKMTNQVICRFS-UHFFFAOYSA-N	312.335	3.997	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)[C@@H](C)c3ccncn3)c(C)c2c1	92081277	IHBRMQDLRXQIMT-AWEZNQCLSA-N	322.412	3.716	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@H]2CN(Cc3ccccc3)CC[C@H]21	114988337	DEZFOMKNEZXHRG-IAGOWNOFSA-N	316.445	3.518	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(F)cn1)c1nc(C(C)(C)C)cs1	123371196	IFCORUQFQZROBL-VIFPVBQESA-N	322.409	3.857	0	50	DHAA	
C[C@@H](C(=O)N1CCCCCC1)N1CCC[C@@]2(CC=CCC2)C1	170626895	VAHGGHDEELJVNP-HKUYNNGSSA-N	304.478	3.600	0	50	DHAA	
COCCC1(CNC(=O)c2ccc3cc[nH]c3c2)CCCCC1	185398497	RFXHWRQDKKMYCL-UHFFFAOYSA-N	314.429	3.885	0	50	DHAA	
CCS[C@@H]1CCC[C@H]1Nc1ccncc1Br	229549684	HPEAAZIHQAZVMS-VXGBXAGGSA-N	301.253	3.930	0	50	DHAA	
COCCN(Cc1cccc(C)n1)Cc1ccccc1Cl	244691940	JLPRGPGHMZIOFR-UHFFFAOYSA-N	304.821	3.692	0	50	DHAA	
Cc1noc(C)c1C(=O)N[C@H]1CCCc2sc(Cl)cc21	292537208	ZVSBWDXMVYWLIY-JTQLQIEISA-N	310.806	3.814	0	50	DHAA	
Cc1nc(CN(C)[C@@H](C)C(C)(C)O)oc1-c1ccc(Cl)cc1	295151759	MDDDPTKMAUUCJJ-LBPRGKRZSA-N	322.836	3.895	0	50	DHAA	
COc1c(C)cccc1C(=O)NC1(c2cc(F)cc(F)c2)CC1	584885349	ACFIFNKGDMCQBB-UHFFFAOYSA-N	317.335	3.701	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)NCc2cccs2)C[C@H](C2CC2)O1	1529155273	PKIAAQLDYQKMBR-GDBMZVCRSA-N	322.474	3.627	0	50	DHAA	
CCc1cc(O)ccc1-c1ccccc1OCCn1ccnc1	1772814404	XEYNPWDBDOPDDH-UHFFFAOYSA-N	308.381	3.897	0	50	DHAA	
CCCSCc1nnc2sc(-c3ccccc3F)nn12	1775972185	LRBPEYCUGYWVSW-UHFFFAOYSA-N	308.407	3.635	0	50	DHAA	
O=C(Nc1cccc(C2CC2)c1)c1cnc(O)c(C(F)(F)F)c1	1875299397	JNDSJGDSYDYZPC-UHFFFAOYSA-N	322.286	3.936	0	50	DHAA	
CCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)O)cc1	4934	XSDFWTIKVXKOGJ-UHFFFAOYSA-N	324.332	3.690	0	50	DHAA	
CO[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1	39263	BWXAULYITVADCR-HNNXBMFYSA-N	324.207	3.997	0	50	DHAA	
Cc1c(Br)cccc1NC(=O)Cc1ccccc1	409520	UVHIAFQWUMZYBX-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
COc1ccc(O[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cc1	514496	GPEZWJKQEVCHIG-SNVBAGLBSA-N	323.751	3.894	0	50	DHAA	
COc1ccccc1CNC(=S)Nc1cc(C)cc(C)c1	538689	PQJQOUHGNQJHHY-UHFFFAOYSA-N	300.427	3.799	0	50	DHAA	
O=C(Nc1ccc(N2CCCC2)cc1)C(Cl)(Cl)Cl	858932	FSITZTHWJZGCQW-UHFFFAOYSA-N	307.608	3.596	0	50	DHAA	
CCn1cc(Cl)c(C(=O)Nc2cccc(C(F)(F)F)c2)n1	1432202	YVRICIUDLNXNFA-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O	1999261	PKYKNPLSFOKASK-UHFFFAOYSA-N	308.381	3.676	0	50	DHAA	biogenic,in-man
Fc1ccc(Nc2nnc(-c3cnccn3)s2)cc1Cl	2359640	RLOFUOCEDOYRAN-UHFFFAOYSA-N	307.741	3.531	0	50	DHAA	
O=Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1	4201617	BZKXKIKGNPKIDR-UHFFFAOYSA-N	324.163	3.823	0	50	DHAA	
COc1cccc(C(=O)Nc2c(Cl)ccc3nsnc23)c1	4511898	YPCKKJWGVXUKQA-UHFFFAOYSA-N	319.773	3.606	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1OC	4511899	FCJJZCFBOWTIAA-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	
C[C@@H](NC=O)c1nc2ccccc2n1C/C=C/c1ccccc1	4810041	DWHGURBJURRFMY-JOZWUWCOSA-N	305.381	3.557	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)NC(C)(C)C2	5645035	RMAWLNPTDVRATH-QGZVFWFLSA-N	311.425	3.912	0	50	DHAA	
COc1cccc(-c2cc(C(=O)Nc3cc(C)ccc3O)on2)c1	6872198	XAWDAEQKYKYGOV-UHFFFAOYSA-N	324.336	3.617	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(F)cc2)no1	6872487	DOSMXNYCEVRZPY-UHFFFAOYSA-N	310.328	3.753	0	50	DHAA	
Cc1ccccc1CC[C@@H]1CCCN(C(=O)C2CCOCC2)C1	11879489	XOAHGMLCAOWPIH-KRWDZBQOSA-N	315.457	3.593	0	50	DHAA	
Fc1ccccc1-c1cnnc(N2CC[C@@H]3CCCC[C@H]3C2)n1	11933594	JJEPHLGVZRKLNA-KBPBESRZSA-N	312.392	3.694	0	50	DHAA	
COc1ccc(CC[C@@H]2CCCN(Cc3cccnc3)C2)cc1	12439114	CSGAXWOOCSGOBO-SFHVURJKSA-N	310.441	3.935	0	50	DHAA	
CCc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1	16580063	SBLCWEQJIKOTMM-ZDUSSCGKSA-N	311.381	3.511	0	50	DHAA	
FC(F)(F)c1ccc(CNCCc2ccc3c(c2)OCO3)cc1	19855972	LJDUYNNVIBZNHH-UHFFFAOYSA-N	323.314	3.766	0	50	DHAA	
Cc1ccc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(Cl)c1	21806853	UZNKATUPTLMBTR-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
Fc1cccc(F)c1-c1nc2c(cnn2Cc2cccs2)[nH]1	48115599	BXXVAWGWNNQRNE-UHFFFAOYSA-N	316.336	3.814	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)C(=O)Cc1ccc(F)cc1C	67771856	HISSEKHENQBDKL-CQSZACIVSA-N	315.388	3.905	0	50	DHAA	
COc1ccc([C@H](O)[C@H](c2ccccc2)c2ccccn2)cc1	71767110	UJJIBJRDEZHVNN-UXHICEINSA-N	305.377	3.956	0	50	DHAA	
CN(Cc1ccc(Br)cc1)C(=O)OC(C)(C)C	82608802	IIUCSVYIICFIGA-UHFFFAOYSA-N	300.196	3.816	0	50	DHAA	
c1ccc2oc([C@@H]3CCCN(C4CCSCC4)C3)nc2c1	92899032	BOCBGEAFVYYFSV-CYBMUJFWSA-N	302.443	3.903	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	101897558	FARHPXZIPDYPBO-HOSILWTGSA-N	321.848	3.968	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)N(C)C(=O)Cc2c[nH]c3ncccc23)c1	155632766	QGQTWGOGFHEYHV-OAHLLOKOSA-N	321.424	3.942	0	50	DHAA	
CNc1nnc(SCc2ncc(-c3cccs3)o2)s1	171765288	GGGXWYJHQFUXLZ-UHFFFAOYSA-N	310.429	3.589	0	50	DHAA	
O=C(Nc1ccncc1F)N1CCC(Cc2ccccc2)CC1	184141640	COGVJISOBLMEOT-UHFFFAOYSA-N	313.376	3.707	0	50	DHAA	
Cc1ccc([C@H](C)CCN(C)Cc2n[nH]c3c2CCCC3)o1	216445277	PJYMTCHXKQUOHD-CYBMUJFWSA-N	301.434	3.816	0	50	DHAA	
CCO[C@H](C)c1nc(CN(C)[C@@H]2CC[C@@H](SC)C2)cs1	229836859	ONHFDBMGEAIMQJ-MRVWCRGKSA-N	314.520	3.957	0	50	DHAA	
CC[C@H](C)C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1	241701755	QKXKILVILGWXRU-NSHDSACASA-N	301.415	3.603	0	50	DHAA	
CCc1ccc2occ(C(=O)N3CCC[C@H](n4ccnc4)C3)c2c1	375683930	BFVWDRAISNADNR-HNNXBMFYSA-N	323.396	3.669	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1ccc(-c2cncc(N)c2)cc1	426486078	XJAPFBQSFWHVGK-LJQANCHMSA-N	321.424	3.902	0	50	DHAA	
Cc1ccc(-c2nc(CCNC(=O)[C@@H](C)C3CCC3)co2)cc1	457530370	MXOZNHNZEXAUQS-AWEZNQCLSA-N	312.413	3.745	0	50	DHAA	
Cc1ccc([C@H](C)CN2CCC[C@H](c3nnc4n3CCC4)C2)cc1	628164264	KBGBCUCNMKJULT-AEFFLSMTSA-N	324.472	3.516	0	50	DHAA	
c1ccc([C@@H]2CCN(CCNCc3cccc4cc[nH]c34)C2)cc1	952965525	AHDGSKCNDQWIQZ-HXUWFJFHSA-N	319.452	3.747	0	50	DHAA	
CSCC(=O)Nc1c(-c2ccccc2)cnn1C(C)(C)C	1506420089	TWQPTFIYGZTROE-UHFFFAOYSA-N	303.431	3.607	0	50	DHAA	
O[C@@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H](C2CC2)C1	1772712720	OZLBHQIXYZCENQ-UKRRQHHQSA-N	300.229	3.729	0	50	DHAA	
CCCN1CCC[C@H](n2ccnc2-c2c(F)cccc2F)C1	1857675366	VEZZWFBMKFNTKF-ZDUSSCGKSA-N	305.372	3.875	0	50	DHAA	
C[C@H](NCCC[C@@H](C)O)c1c(Br)ccc(F)c1F	1875273830	SZVOEHVMBQJPFP-BDAKNGLRSA-N	322.193	3.539	0	50	DHAA	
Cc1nc(-c2cccc(NCc3cnc(C4CC4)nc3)c2)[nH]c1C	1875284047	LVWWEODMMIGYAC-UHFFFAOYSA-N	319.412	3.973	0	50	DHAA	
Fc1cccc2oc(SCc3csc4cncn34)nc12	2325854527	ISXGGHKXEWOCBB-UHFFFAOYSA-N	305.359	3.968	0	50	DHAA	
CSc1cc(C(=O)O[C@@H](C)c2nc3ccccc3[nH]2)co1	2325874256	FXPUEJUJNKWKIA-VIFPVBQESA-N	302.355	3.796	0	50	DHAA	
CO[C@H](C)COC(=O)c1cc(Oc2ccc(F)cc2)cs1	2325874289	HBBKPAMEJDUVQR-SNVBAGLBSA-N	310.346	3.871	0	50	DHAA	
CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	29401	DAAWHMNIJGHYCG-UHFFFAOYSA-N	309.818	3.551	0	50	DHAA	
COc1cccc(NC(=O)c2c(-c3ccccc3)noc2C)c1	318760	KMBIRLBKQXJFRA-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
CCOc1ccc(NC(=S)NCc2ccc(OC)cc2)cc1	527819	WWCXGKXLWWTZPN-UHFFFAOYSA-N	316.426	3.581	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	619610	NFCHIEMHEMRJDZ-RBUKOAKNSA-N	315.413	3.809	0	50	DHAA	
O=C(Nc1cccc(OC(=O)c2ccco2)c1)c1ccccc1	806120	TYLXHPPKUMRWPO-UHFFFAOYSA-N	307.305	3.751	0	50	DHAA	
Cc1cc(C)cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1	1053707	UMWDLNNLPZUEAO-UHFFFAOYSA-N	322.452	3.883	0	50	DHAA	
CCc1ccccc1NC(=O)Nc1ccc(N(C)C(C)=O)cc1	1755647	KUUVMGQQBUUHKL-UHFFFAOYSA-N	311.385	3.876	0	50	DHAA	
C[C@H]1CCCCN1CCCNC(=O)Nc1cccc(Cl)c1	2164625	NYIWXAUAFMKBGT-ZDUSSCGKSA-N	309.841	3.726	0	50	DHAA	
O=C1c2ccccc2[C@H](Nc2ccccc2F)N1c1cccnc1	4917994	WOFGYLUMAHHYBF-GOSISDBHSA-N	319.339	3.992	0	50	DHAA	aggregator
Cc1cc(C)n(CC(=O)n2c3ccccc3c3ccccc32)n1	6553155	YVIPQPMEQPBYGJ-UHFFFAOYSA-N	303.365	3.948	0	50	DHAA	
COc1cc([C@H]2CCCCCN2)cc(Br)c1OC	6658176	QLMHUSJRHZIQJO-GFCCVEGCSA-N	314.223	3.671	0	50	DHAA	in-vitro
CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(C)cc1	7720197	OHLNGVVKPWSYJV-UHFFFAOYSA-N	321.380	3.707	0	50	DHAA	
C[C@@H]1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1	10461528	RCNOCMRNUDHHIT-OAHLLOKOSA-N	322.408	3.811	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Nc2ccc3cc[nH]c3c2)c(C)c1	13331339	NABXUMMKRMSSIP-UHFFFAOYSA-N	314.410	3.894	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CCC[C@@H]1c1ccco1	15835882	RREHZUCTTDKJRP-OAHLLOKOSA-N	308.337	3.912	0	50	DHAA	
COc1cc(Cl)c(CNCCc2ccccc2)cc1OC	20325438	BIMPRWJQIRGKFN-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
Fc1cccc(-c2nn3c(-c4ccsc4)nnc3s2)c1	65356344	LWMKESZSJZETGU-UHFFFAOYSA-N	302.359	3.720	0	50	DHAA	
COc1ccc(OC)c([C@@H]2CCN(Cc3cccs3)C2)c1	65393928	UVCYZTXYDUTRBD-CYBMUJFWSA-N	303.427	3.755	0	50	DHAA	
Cc1ccc(Br)c2c(Cl)cc(C(=O)O)nc12	71025682	POQKYRXCAIGSTK-UHFFFAOYSA-N	300.539	3.657	0	50	DHAA	
CSc1cccc(CN(C)[C@H]2CCOC3(CCOCC3)C2)c1	77455412	SIIBWWQREQBXIJ-INIZCTEOSA-N	321.486	3.569	0	50	DHAA	
c1ccc(C[C@H]2CCC[C@H]2NCc2nnc(-c3ccco3)o2)cc1	170612370	IEEZYUITRLTGHI-HZPDHXFCSA-N	323.396	3.831	0	50	DHAA	
C[C@H](CCNCc1cccnc1-n1cccn1)c1ccccc1	237465587	IYUHYZLEKRRCBR-MRXNPFEDSA-N	306.413	3.551	0	50	DHAA	
C[C@H]1C[C@H](N)CCN1C(=O)CC1CCC(c2ccccc2)CC1	237584794	QREYRLTUFLAPBH-NHFHULPWSA-N	314.473	3.689	0	50	DHAA	
Clc1cccc([C@@H]2CCN(Cc3nccn3C3CC3)C2)c1	244734836	NMRKSVVUPURBLD-CQSZACIVSA-N	301.821	3.861	0	50	DHAA	
COCc1ccccc1NC(=O)c1oc(CC(C)C)nc1C	252484921	GKMVJDNMPIWQBX-UHFFFAOYSA-N	302.374	3.580	0	50	DHAA	
Cc1nc(-c2ncc(C(F)(F)F)cc2F)[nH]c(=S)c1F	261494738	BQNPERBABSAKMI-UHFFFAOYSA-N	307.247	3.807	0	50	DHAA	
Cc1nc(C2CC2)ccc1C(=O)N(C)Cc1cc(Cl)cn1C	295039046	FVNAXYATVTZXFD-UHFFFAOYSA-N	317.820	3.532	0	50	DHAA	
Cc1nnc(CN(Cc2ccco2)c2cccc(Cl)c2)o1	343723522	UNOSMRPVSUALFH-UHFFFAOYSA-N	303.749	3.831	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@@H]1C	355014080	QHTQMUSEGYUDTB-JQWIXIFHSA-N	316.376	3.507	0	50	DHAA	
CC[C@H](N[C@@H](CO)Cc1ccc(F)cc1)c1ccc(F)cc1	358240003	PYNSICGQFJUPBL-MSOLQXFVSA-N	305.368	3.609	0	50	DHAA	
Cc1cc(CNc2ccc(-c3cn4c(n3)CCCC4)cc2)n(C)n1	417852430	OCWKXOQWRIQIBC-UHFFFAOYSA-N	321.428	3.540	0	50	DHAA	
OC1(c2ccc(Cl)cc2)CCN([C@@H]2CCCSC2)CC1	584902875	ATHTYVWLJBFWPT-OAHLLOKOSA-N	311.878	3.519	0	50	DHAA	
Cc1c(Cl)cccc1-n1nc(C2CC2)nc1[C@H]1CCN(C)C1	670458294	SBKPYUOFFWPFTO-ZDUSSCGKSA-N	316.836	3.526	0	50	DHAA	
CCc1nccc(CN(C)CCCOc2cccc(Cl)c2)n1	1529110855	SIISRSXWPKDRCR-UHFFFAOYSA-N	319.836	3.593	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccccc1OC(F)F	1857674641	RANDBEGFXVIFFN-XQQFMLRXSA-N	309.356	3.844	0	50	DHAA	
O=C(O)c1n[nH]c2ccc(OCc3ccc4ccccc4c3)cc12	1875301453	KTTHSNHDRBSYHP-UHFFFAOYSA-N	318.332	3.993	0	50	DHAA	
O=C(O)c1ccc([C@H]2CCCN2Cc2ccncc2Cl)s1	2325790299	CMIWWCCQRSOXJF-GFCCVEGCSA-N	322.817	3.832	0	50	DHAA	
CN(Cc1cccc2[nH]ccc12)C(=O)c1cccc(O)c1Cl	2325865029	KECOJIGNBJKJPX-UHFFFAOYSA-N	314.772	3.799	0	50	DHAA	
CN(Cc1ccc(-c2ccccn2)cc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	2356155302	BHVJUWWYBJZPMX-FGYAAKKASA-N	322.452	3.730	0	50	DHAA	
COc1cc(C(=O)Oc2cc(C)cc(C)c2)cc(OC)c1OC	73263	RRGHVMXRZCQUCI-UHFFFAOYSA-N	316.353	3.548	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cn1	81257	GDDADUDOVMQGKQ-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2ccccc12	465010	UCVRZZHKQSQIHX-UHFFFAOYSA-N	304.271	3.713	0	50	DHAA	
Cc1csc(SCC(=O)c2cc3ccccc3oc2=O)n1	2870672	OBHQLQMHGGAVHM-UHFFFAOYSA-N	317.391	3.533	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC(=O)c1cccc(F)c1	2980056	MKPJCEJJEOMHOP-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
O=C(O)CCSc1nnc(-c2ccc(Cl)cc2Cl)o1	6746583	OZTSRUDYAVAAAW-UHFFFAOYSA-N	319.169	3.610	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)N1CC(O)=Nc2ccccc21	9334799	NSLQVOWREYMODB-UHFFFAOYSA-N	301.733	3.980	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)c1	10543898	GKJAVDRQVGCCHR-CYBMUJFWSA-N	323.845	3.996	0	50	DHAA	
COc1ccc(O[C@@H](C)C(=O)Nc2cccc(SC)c2)cc1	11610837	PKQMPSDELLRPJX-LBPRGKRZSA-N	317.410	3.823	0	50	DHAA	
CCCC(=O)N1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1	11813339	QTOVTNZCMIHRFA-MRXNPFEDSA-N	317.429	3.695	0	50	DHAA	
CCCCc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1	14255902	ATPCNCZESKEKQP-UHFFFAOYSA-N	319.426	3.839	0	50	DHAA	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccccc1-c1ccccc1	18245007	HSUUAVPLNLLZLJ-CALCHBBNSA-N	303.361	3.809	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	19499999	SEZBPXGYGXVRJL-MRXNPFEDSA-N	322.452	3.773	0	50	DHAA	
Fc1cccc(CN2CCN(C/C=C/c3ccccc3)CC2)c1	19536972	OVBRPLFRBHHIEZ-WEVVVXLNSA-N	310.416	3.657	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H]2CN(Cc3ccccc3)C[C@H]21	22050364	IWDFFHIOVOXFOW-IAGOWNOFSA-N	316.445	3.518	0	50	DHAA	in-vitro
Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)C1CC1	30830962	FUFGXWBNUZJVEY-UHFFFAOYSA-N	300.383	3.657	0	50	DHAA	
O=c1ccc(-c2cccs2)nn1Cc1ccc(F)cc1Cl	44892324	BPYRDAUTHFDEHY-UHFFFAOYSA-N	320.776	3.813	0	50	DHAA	
CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1C(=O)c1ccccc1	55391015	VTNNMVYLMVDTCG-ZCNNSNEGSA-N	323.436	3.846	0	50	DHAA	
CCCn1ccnc1Cn1cc(-c2ccc3ccccc3c2)nn1	82138268	BFNAKYUMCXMNRN-UHFFFAOYSA-N	317.396	3.753	0	50	DHAA	
O=C([C@@H]1CCOC1)N(Cc1ccc(F)cc1)C1CCCCC1	97528912	LCARGQDSPCXPNC-OAHLLOKOSA-N	305.393	3.524	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(Cl)cc3C)C(=O)[C@H]2C1	101724791	DCDKOXKFGLOBNY-OKILXGFUSA-N	303.789	3.884	0	50	DHAA	
C[C@H](Oc1ccc2ccccc2c1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2	103477116	CWSNMGQUGUMPII-AGGDQXJMSA-N	309.409	3.912	0	50	DHAA	
CCC[C@H]1CCCN(Cc2cc(-c3cnn(C)c3C)no2)CC1	170596951	ILVCOLYTSPUCFQ-HNNXBMFYSA-N	316.449	3.786	0	50	DHAA	
C[C@@H](NCCc1ccsc1)c1ccc(N2CCOC2=O)cc1	177726846	JZHGVBYWJJGVGY-CYBMUJFWSA-N	316.426	3.598	0	50	DHAA	
Cc1cccc2c1CCN2C(=O)c1sc(CC2CC2)nc1C	190643241	XIMQETSFGJCCGO-UHFFFAOYSA-N	312.438	3.915	0	50	DHAA	
CCc1nc(C)sc1CNC(=O)C[C@@H](C)c1ccccc1	222332614	JZUFIBOVMBURQB-GFCCVEGCSA-N	302.443	3.824	0	50	DHAA	
Cn1c(-c2ccccc2)nnc1N1CCC[C@@H]1c1cccs1	225687288	JLARWHYSXKASMH-CQSZACIVSA-N	310.426	3.885	0	50	DHAA	
COC1(CC(=O)N[C@H](C)c2ccc(OCC(C)C)cc2)CCC1	241774026	RMKLTWPFTXJBCD-OAHLLOKOSA-N	319.445	3.858	0	50	DHAA	
Cc1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1F	252481882	CUPUZZWOVGWZOP-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1	252517561	LNJDRUSGCCXBJL-RYGJVYDSSA-N	323.436	3.828	0	50	DHAA	
Cc1ccc(C[C@H]2CCCN2C(=O)CCc2ccccc2N)cc1	262785654	CPPPSNHMAXDOHZ-LJQANCHMSA-N	322.452	3.744	0	50	DHAA	
Cc1nnc2ncc(-c3ccc([C@@H](C)N4CCCCC4)cc3)cn12	426503703	UWVLQVLYFTZNHW-CQSZACIVSA-N	321.428	3.647	0	50	DHAA	
Cc1cccc(N2CCC(NCc3nccn3C(C)C)CC2)c1	534654367	HEMOPLBUJNDWIK-UHFFFAOYSA-N	312.461	3.531	0	50	DHAA	
Cc1cccc([C@H](NC(=O)CCn2cc(Cl)cn2)C(C)C)c1	628970165	BBLVYDNCOGSXMR-QGZVFWFLSA-N	319.836	3.749	0	50	DHAA	
CC(C)c1nccn1CCCNCc1ccc(F)c(Cl)c1	1506419797	XITPFMZGJWMAFI-UHFFFAOYSA-N	309.816	3.979	0	50	DHAA	
OC1([C@@H]2CCCN2Cc2ccc3c(c2)Cc2ccccc2-3)CC1	1772812688	OMZJHFYFCFCSEE-FQEVSTJZSA-N	305.421	3.747	0	50	DHAA	
CC(C)c1ccc(-c2cccc(-n3ncc(C(=O)O)n3)c2)cc1	1875353775	FYCBHJSSGXCJEV-UHFFFAOYSA-N	307.353	3.756	0	50	DHAA	
FC(F)(F)c1cccc2cc(OC[C@H]3C[N@@]3C3CCC3)cnc12	1875379749	WFNLHZKDAASQAK-DMZKTXOQSA-N	322.330	3.869	0	50	DHAA	
CC[C@@H](COC)n1cc(-c2ccc(Cl)c(Cl)c2)nn1	2325822537	AUTVHNVGWHXOFZ-JTQLQIEISA-N	300.189	3.849	0	50	DHAA	
CCc1c(C(=O)Nc2cc(C(C)(C)C)nn2C)csc1C	2325840666	KSJAJSMMRNNINT-UHFFFAOYSA-N	305.447	3.902	0	50	DHAA	
c1cc(CN[C@@H]2CNc3ccccc3C2)cc(-c2ccncc2)c1	2325858151	AUJFFBYKBVOUGA-FQEVSTJZSA-N	315.420	3.875	0	50	DHAA	
Cn1cc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1	115244	VLVKOPOWJXRLTM-UHFFFAOYSA-N	304.564	3.633	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)Nc2cccc(C(C)=O)c2)cc1	610177	RVFYOPFNPLSGDD-LBPRGKRZSA-N	312.369	3.781	0	50	DHAA	
Cc1ccc(N[C@H]2SC(=O)N(c3cccc(C)c3)C2=O)cc1	1318029	ATFSAVUYMNYPAL-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
CC(=C(Cl)Cl)/C(Br)=C(/Br)CO	3070147	HBOOJVWQFQMOJZ-PLNGDYQASA-N	324.827	3.689	0	50	DHAA	
Fc1ccc(/C=C/c2nn3c(-c4cccnc4)nnc3s2)cc1	4540208	LVIQMZBXRMBYKS-VMPITWQZSA-N	323.356	3.557	0	50	DHAA	
Cc1cc(Cl)c(OCCN2CCCC2)c(Br)c1	4845471	USUPZRWEAJPCLB-UHFFFAOYSA-N	318.642	3.886	0	50	DHAA	
Cc1ncoc1C(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1	12761281	IAYKZCDAWNQYFA-HNNXBMFYSA-N	316.376	3.607	0	50	DHAA	
CSc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1	19537361	ZSUDDTIXNLTYNP-UHFFFAOYSA-N	312.482	3.726	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cccc3cccnc23)c1	55099279	VEJYADAZWYHQDP-OAHLLOKOSA-N	319.408	3.641	0	50	DHAA	
O=C(NC[C@@H]1CCCOC1)Nc1cccc(OC2CCCC2)c1	56591936	JINXGXSGWMUZOO-AWEZNQCLSA-N	318.417	3.556	0	50	DHAA	
CCCOC[C@@H]1CCN(C(=O)CCCc2ccc(Cl)cc2)C1	77538115	RWKGQHQVZAIFFE-MRXNPFEDSA-N	323.864	3.938	0	50	DHAA	
CC(C)(C)OC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)O	222116814	XJGWVNGFTHAOLY-MNOVXSKESA-N	324.339	3.788	0	50	DHAA	
CC(C)Cc1ccc(-c2[nH]nc(C(=O)O)c2Br)cc1	259137207	FCAGZDZMRMWOFB-UHFFFAOYSA-N	323.190	3.736	0	50	DHAA	
Cc1csc([C@@H](C)Nc2nccn3nc(C(C)(C)C)cc23)n1	388349739	PLSFRJWKCLGBPR-LLVKDONJSA-N	315.446	3.965	0	50	DHAA	
CSCc1ccc(NC(=O)c2cnc3n2CCCCC3)cc1	598680931	AECJMNQKDULMRI-UHFFFAOYSA-N	315.442	3.725	0	50	DHAA	
CCc1nccn1[C@H](C)CC(=O)N1CCc2sccc2[C@H]1C	648718906	KOLVJJXPAJYFNZ-CHWSQXEVSA-N	317.458	3.604	0	50	DHAA	
O=C(O)c1ccc(CN2CCC[C@H]2c2ccco2)c2ncccc12	903890639	BAXVWKVWNVCVOE-INIZCTEOSA-N	322.364	3.863	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1cccc(F)c1)[C@H]1C[C@H]1c1ccccc1	1775977819	XOWPGWVXUQQNDU-NQYYFHDYSA-N	309.384	3.849	0	50	DHAA	
C(=C/c1ccc(OC[C@@H]2C[N@@]2CC2CC2)cc1)\c1ccncc1	1875382345	YNKBXSARWRXDRD-TYJQGOJTSA-N	306.409	3.725	0	50	DHAA	
c1ccc(-c2ccc(CN3CCC(c4nncs4)CC3)[nH]2)cc1	2325819198	GDRFMUAAMGNIOR-UHFFFAOYSA-N	324.453	3.913	0	50	DHAA	
CSc1ccc([C@@H](C)NC2=NC[C@H]3CC[C@H](C)CN23)cc1	2325863467	KYGDRKUCHYFMJP-GZBFAFLISA-N	303.475	3.529	0	50	DHAA	
CCCCCc1nc([C@H]2CC[C@@H](N)CC2)n(CC(F)(F)F)n1	2356139471	YGOWMJZWYABHJM-TXEJJXNPSA-N	318.387	3.558	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)NC[C@H]1CCCO1	30148	MYSNTDIGGVKBLS-GOSISDBHSA-N	309.409	3.504	0	50	DHAA	
CCOC(=O)c1cc(CC)sc1NC(=O)c1cccs1	68111	OEVRZLRBTQWGGR-UHFFFAOYSA-N	309.412	3.801	0	50	DHAA	
CCOC(=O)c1sc2ncnc(N3CCCC[C@@H]3C)c2c1C	109834	JRSVZNGGQVTBBP-JTQLQIEISA-N	319.430	3.555	0	50	DHAA	
CC(=O)c1ccc(N2CCN(Cc3ccc(C)cc3)CC2)cc1	272535	DLPKKTCOPODWPF-UHFFFAOYSA-N	308.425	3.520	0	50	DHAA	
O=Cc1ccc(OC(=O)c2ccc(F)cc2)c(Br)c1	309097	HILWFYVDEOZIEG-UHFFFAOYSA-N	323.117	3.620	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2ccccc2F)c1C(=O)OC	375669	WQYVQQRLMVKDGB-UHFFFAOYSA-N	321.373	3.797	0	50	DHAA	
COC(=O)c1ccc(Sc2ccc(C(=O)OC)s2)s1	439401	JJVYIZUKXWSVKJ-UHFFFAOYSA-N	314.409	3.534	0	50	DHAA	
COc1ccc(/C=C/C(O)=N/c2nc3ccccc3n2C)cc1	440587	BADBVSYRNSVTIY-FMIVXFBMSA-N	307.353	3.883	0	50	DHAA	
O=Cc1ccc(OCc2ccccc2F)c(Br)c1	454568	WYAZTZDWAVVLKG-UHFFFAOYSA-N	309.134	3.980	0	50	DHAA	
CCOc1ccc(CN2CCN(c3ccccc3C)CC2)cc1	1227458	RLEQYWMWAJUIGZ-UHFFFAOYSA-N	310.441	3.716	0	50	DHAA	
Cc1ccc(Cn2ccc(NC(=O)c3cc(C(C)C)on3)n2)cc1	2465744	CCKDEKYITNDFJH-UHFFFAOYSA-N	324.384	3.604	0	50	DHAA	
Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)CC(C)(C)C2	2499318	FZYXWEINNFSDTL-UHFFFAOYSA-N	303.402	3.968	0	50	DHAA	
COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1OC	4741169	NVYVMZCOWGGOEZ-UHFFFAOYSA-N	320.414	3.812	0	50	DHAA	
Clc1cc(Br)ccc1OCCN1CCCCC1	4845212	CNWADTLAQYDVPZ-UHFFFAOYSA-N	318.642	3.967	0	50	DHAA	
Cc1ccc(-n2nnc(-c3nc(-c4ccccc4)no3)c2C)cc1	12274845	ZROSAXAUKYNEHP-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2	12380980	JCMOLVAWEFVAOJ-JTQLQIEISA-N	320.389	3.567	0	50	DHAA	
COC[C@H]1CCCCN1Cc1nc(-c2ccccc2C)oc1C	12585169	PGZYXUITEBJPNU-MRXNPFEDSA-N	314.429	3.959	0	50	DHAA	
COc1cc(CN2CCc3c([nH]c4ccccc34)C2)cc(OC)c1	19606571	DLQWGBPMNCOVRM-UHFFFAOYSA-N	322.408	3.743	0	50	DHAA	
COc1ccc(CC[C@H](C)NCCc2cccc(F)c2)cc1	23282928	QSKHDTKGKVYOGI-HNNXBMFYSA-N	301.405	3.988	0	50	DHAA	
COc1ccccc1-n1nc(C2CC2)nc1-c1ncoc1C1CC1	65372578	UHXWXYAVZKXRFE-UHFFFAOYSA-N	322.368	3.686	0	50	DHAA	
CC(C)Cc1ncc2c(n1)CN(c1nc3ccccc3s1)C2	67790005	ZOYGQBRWVGTBKX-UHFFFAOYSA-N	310.426	3.805	0	50	DHAA	
CC(C)c1cncnc1N1Cc2cnc(-c3ccccc3)nc2C1	67804497	PFYFAQYREYTNLC-UHFFFAOYSA-N	317.396	3.577	0	50	DHAA	
COc1ccc(OC)c(-n2ccnc2-c2coc(C(C)C)n2)c1	67956385	YHAADPCDULLCHL-UHFFFAOYSA-N	313.357	3.668	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN3Cc3csc(C)n3)[nH]c2c1	72123863	VODCRCDRQJFBHQ-INIZCTEOSA-N	312.442	3.973	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)NCc1ccc(F)c(Cl)c1	92022183	OBYPHYAISSBAKC-UHFFFAOYSA-N	323.799	3.749	0	50	DHAA	
NC(=O)c1cccc(CN[C@H]2CCCc3sc(Cl)cc32)c1	127589232	GUUPAHZDEVAJBT-ZDUSSCGKSA-N	320.845	3.668	0	50	DHAA	
O=C(NC[C@@H]1CC[C@@H](O)C1)Nc1ccccc1-c1cccs1	170089612	LYSPHFAVMHNIQA-CHWSQXEVSA-N	316.426	3.698	0	50	DHAA	
CC1(CNC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)CCC1	177553841	KKMVRCFWIJNKKG-UHFFFAOYSA-N	311.385	3.534	0	50	DHAA	
Cc1nc(CN[C@H](C)c2nc(C3CCCCC3)no2)oc1C	185251702	QXPMFBBVNJNKMU-LLVKDONJSA-N	304.394	3.573	0	50	DHAA	
CSc1cccc(CN(C)C(=O)c2csc(C(C)=O)c2)c1	215685289	JMVDNTIQQDKCPM-UHFFFAOYSA-N	319.451	3.945	0	50	DHAA	
Cc1coc(C)c1C(=O)NCc1csc(-c2ccccc2)n1	225809813	JWOFBEWYQLXDBA-UHFFFAOYSA-N	312.394	3.950	0	50	DHAA	
O=C1[C@H]2[C@H](C(=O)N1c1ccc3ccccc3c1)[C@H]1C=C[C@H]2C12CC2	239038972	FFCPUXZOBLGGJA-BRSBDYLESA-N	315.372	3.541	0	50	DHAA	
c1ccc(CCN(Cc2ccccn2)C[C@@H]2CCCOC2)cc1	244708015	KLZGOAVWWPCUCV-IBGZPJMESA-N	310.441	3.553	0	50	DHAA	
c1ccc(-c2cnc(-c3ccncc3)nc2[C@H]2CCCNC2)cc1	299770631	XHWXZLGXVMERTN-KRWDZBQOSA-N	316.408	3.673	0	50	DHAA	
CCN(CCOC)C(=O)c1ccc(-c2cccc(F)c2F)cc1	426388045	VBKNNACLZBKDLU-UHFFFAOYSA-N	319.351	3.740	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@H](c4ccccc4)C3)n[nH]2)o1	437421847	YFPPXQGIZVEBNB-SHTZXODSSA-N	321.380	3.654	0	50	DHAA	
CC(=O)c1cccc(NC(=O)NCCCc2ccccc2F)c1	475478723	KXPCVIUACDKDSW-UHFFFAOYSA-N	314.360	3.783	0	50	DHAA	
O=C(NCc1sc2ccccc2c1Cl)C1CCOCC1	670463435	OCXYDHNZYKRGKS-UHFFFAOYSA-N	309.818	3.598	0	50	DHAA	
CC1(C)C[C@H](C(=O)NCc2cccc(-c3cccnc3)c2)CCO1	1615591430	WYDMTDLGWYQSHX-QGZVFWFLSA-N	324.424	3.570	0	50	DHAA	
c1ccc2c3c([nH]c2c1)[C@H](NCc1ccn2ccnc2c1)CCC3	1775991062	DHRCCDSBUOHQOJ-GOSISDBHSA-N	316.408	3.983	0	50	DHAA	
Cc1cc(C)c(-n2cccn2)c(-c2nccn2C2CCOCC2)c1	1857685308	HNEGWQXMOONSEY-UHFFFAOYSA-N	322.412	3.704	0	50	DHAA	
Cc1nc2ccccc2n1CCN[C@H](C)c1ccc(F)c(O)c1	1875285129	DBXUPRRBRRLIHX-GFCCVEGCSA-N	313.376	3.540	0	50	DHAA	
C[C@H]1CC[C@@H]2CN=C(NCc3c(Cl)cccc3Cl)N2C1	2325864122	HFMPWMDRKKNSKP-WDEREUQCSA-N	312.244	3.553	0	50	DHAA	
Cc1cc(Cl)nc(Cl)c1C(=O)N(C)Cc1ccccc1	95141	BZEGVTCFWGSIKM-UHFFFAOYSA-N	309.196	3.969	0	50	DHAA	
COC(=O)CCn1cnc(-c2ccccc2)c1-c1ccccc1	216052	NXPMIEZURNRKGV-UHFFFAOYSA-N	306.365	3.780	0	50	DHAA	
COC(C(=O)N1CCCCCC1)(c1ccccc1)c1ccccc1	227723	CFZNVOAZWOTSQS-UHFFFAOYSA-N	323.436	3.979	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)N1[C@@H](C)CCC[C@@H]1C	305727	DYFDBVXADFWANG-KBPBESRZSA-N	312.413	3.552	0	50	DHAA	
CC(C)c1ccc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)cc1	476569	MOXSDBJTWZZLND-UXBLZVDNSA-N	323.392	3.868	0	50	DHAA	
Cc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1	609553	MEGOXHHJOPYFRE-UHFFFAOYSA-N	312.295	3.700	0	50	DHAA	
CCOC(=O)COc1ccc2cc(Br)ccc2c1	2561782	WXVNFSQYAALDAL-UHFFFAOYSA-N	309.159	3.544	0	50	DHAA	
COc1c(Cl)cc(Cl)cc1C(=O)NCc1ccco1	4870125	IGTFQMQKNRYMOQ-UHFFFAOYSA-N	300.141	3.525	0	50	DHAA	
Cc1cccc(-c2noc([C@@H](C)NC(=O)C3CCCCC3)n2)c1	4998312	LNGYQUPHLVUYBK-CYBMUJFWSA-N	313.401	3.803	0	50	DHAA	
C[C@H]1CCc2sc(C(=O)N[C@H](C)c3ccncc3)cc2C1	5636381	FBJIPQWKOBVVEI-NWDGAFQWSA-N	300.427	3.759	0	50	DHAA	
Cc1nc(-c2ccncc2)ncc1[C@H](C)NC/C=C/c1ccco1	14969628	SZXDRQIEBRIDTR-KQIUPUNMSA-N	320.396	3.804	0	50	DHAA	
O[C@@]1(c2ccc3ccccc3c2)CCN(Cc2ccccc2)C1	19799214	PEQIKECHNQQLCA-NRFANRHFSA-N	303.405	3.933	0	50	DHAA	
COc1cccc(Cc2noc(-c3nccc4ccccc34)n2)c1	20136153	JNNALZYLYQJVDQ-UHFFFAOYSA-N	317.348	3.884	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)Cc1c(C)nn(C)c1Cl	65499976	XHKKXMBFJJCALY-LBPRGKRZSA-N	307.825	3.584	0	50	DHAA	
CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)cc1	72140682	JVPPSIAODMSHCL-CQSZACIVSA-N	313.401	3.511	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(Cc2c(F)cccc2F)C1	91593172	ZHLJTZAHSWQAHI-CYBMUJFWSA-N	305.372	3.561	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCNC2)cc1)N1CCC2(CCCC2)C1	95365322	MGBHEYCVISSFNP-GOSISDBHSA-N	312.457	3.560	0	50	DHAA	
CSc1ccc(NC2CCC(NC(C)=O)CC2)cc1Cl	133986985	WKQHUFYJPDEHKE-UHFFFAOYSA-N	312.866	3.921	0	50	DHAA	
CCc1nc(CC(=O)N[C@@H]2CCCc3sccc32)cs1	159901163	BRTIUZDIXBGQDS-GFCCVEGCSA-N	306.456	3.503	0	50	DHAA	
CCCN(CCc1cccs1)C(=O)CCc1cscn1	170596678	WFPPXOLSGSRCOS-UHFFFAOYSA-N	308.472	3.619	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@@H](NC(=O)NCc1cccnc1)CC2	189370052	FDXOSBVBRPUNFV-SFHVURJKSA-N	309.413	3.692	0	50	DHAA	
C[C@H](Cc1ccc(NC(=O)c2coc3ccccc23)cc1)C(=O)O	191396300	VJAPSBNLQJYAQZ-GFCCVEGCSA-N	323.348	3.948	0	50	DHAA	
CN(Cc1cnc2ccccc2n1)Cc1ccc(F)c(F)c1F	216153329	RYFUOWYTWHULPR-UHFFFAOYSA-N	317.314	3.679	0	50	DHAA	
Cc1nn(C(C)C)c(C)c1CN(C)CCCc1cccnc1	244858511	VMOGGBYCFJHIAE-UHFFFAOYSA-N	300.450	3.540	0	50	DHAA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C=C(O)C=C[C@]43C)[C@H]1CCC2=O	253614911	IDGBGVTYAWZBIJ-WXZMURBJSA-N	300.398	3.605	0	50	DHAA	
C[C@@H]1[C@H]2C[C@@H](S(=O)(=O)c3ccccc3)[C@H]1C1=C2[C@H]2CC[C@H]1C2	257355983	FAMZOAHZOJVDDU-KDYIVRDHSA-N	314.450	3.841	0	50	DHAA	
CCCc1nnc(NC[C@H]2CCN(c3ccc(F)cc3)C2)s1	301672891	OZOVLFIKZVIKFA-GFCCVEGCSA-N	320.437	3.568	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](c2noc(CCC(=O)NC3CCCC3)n2)C1	332882197	HTSGTBPDBHBHIW-WDNDVIMCSA-N	319.449	3.601	0	50	DHAA	
COCCOc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1	534639253	VIJIWOIRYKEBJN-UHFFFAOYSA-N	323.348	3.625	0	50	DHAA	
Cc1csc(SCC(=O)Nc2ccc3c(c2)C[C@@H](C)O3)n1	828059997	RJIZVDYWNKGWLY-SNVBAGLBSA-N	320.439	3.506	0	50	DHAA	
O=C(c1nncc2ccccc12)N1CCCC[C@@H]1c1ccco1	932982642	VNAXSWKWAIUCKI-OAHLLOKOSA-N	307.353	3.590	0	50	DHAA	
Cc1nc2cc(NC(=O)c3cccn4nccc34)ccc2s1	1289154713	JBESPEDAPGZAMV-UHFFFAOYSA-N	308.366	3.505	0	50	DHAA	
Cc1ccc(CN(C(=O)c2cc(O)ccc2C)C2CC2)s1	1506400623	KQPDRMWLDAZGQV-UHFFFAOYSA-N	301.411	3.875	0	50	DHAA	
c1ccc(-c2cc(CNc3ccc(-c4cnco4)cc3)[nH]n2)nc1	1620850445	WZWRIQUNNPMIPQ-UHFFFAOYSA-N	317.352	3.739	0	50	DHAA	
CC(C)c1ccccc1OCCN(C)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704356251	FNSPPYONXBSCNR-USTZCAOPSA-N	317.473	3.670	0	50	DHAA	
O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CC[C@@H]2C[C@@H]21	1875313593	QKPSIMBSTWXSCY-WBVHZDCISA-N	321.424	3.511	0	50	DHAA	
Cc1cccc([C@@H]2CCN(C(=O)[C@H](C)[C@@H](N)c3ccccc3)C2)c1	1875315406	UFBLKPZCEJJNKU-NSISKUIASA-N	322.452	3.647	0	50	DHAA	
C=CC(=O)N(Cc1cccc(OC(C)C)c1)C1CC(F)(F)C1	1875381936	LVORHLAADJSALI-UHFFFAOYSA-N	309.356	3.786	0	50	DHAA	
C[C@@H]1C[C@@H]1n1nnnc1N1C[C@@H](C(C)(C)C)Cc2ccccc21	1875407546	CHFCJMRGLVVIRY-INWMFGNUSA-N	311.433	3.611	0	50	DHAA	
CCN(Cc1ccccc1NCc1ccnc2[nH]ccc12)C(C)=O	2325757085	DUZIRTGRAWTWBS-UHFFFAOYSA-N	322.412	3.543	0	50	DHAA	
Cc1cc2cc[nH]c2cc1NC(=O)C12CC(C)(C1)OC21CCC1	2325773545	TXHCFHROHWXZTB-UHFFFAOYSA-N	310.397	3.907	0	50	DHAA	
Cn1c(CNCc2ccc3sccc3c2)nc2c1CCCC2	2325773966	JISGLLYFXWYVFV-UHFFFAOYSA-N	311.454	3.803	0	50	DHAA	
C[C@H](c1ccccc1)n1ccc(=NCc2ncc(C(C)(C)C)[nH]2)[nH]1	2325774042	XAFFMKVBIVOAAU-CQSZACIVSA-N	323.444	3.547	0	50	DHAA	
Nc1c(F)cc(-c2cn(-c3cccc(Cl)c3F)nn2)cc1F	2325840155	RIHVYZVMJXBLHV-UHFFFAOYSA-N	324.693	3.587	0	50	DHAA	
Cc1cc(C(=O)NCCc2ccccc2O)c2c(c1)[C@H](C)CCN2	2325842140	PLTLXALGCFPDTL-CQSZACIVSA-N	324.424	3.592	0	50	DHAA	
CO[C@H]1CC[C@H](NC(=O)c2cc3cccc(C)c3nc2C)CC1	2356147191	MHVKMLBXEJSNGP-WKILWMFISA-N	312.413	3.539	0	50	DHAA	
CCN(CC)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1	143636	UZMDTFZUQIGLRR-UHFFFAOYSA-N	312.413	3.723	0	50	DHAA	
CCCc1nc2ccccc2n1C[C@@H](O)COc1ccc(C)cc1	242826	QVNBCTFNKHPFHY-MRXNPFEDSA-N	324.424	3.737	0	50	DHAA	
Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)cc1	306174	ZDGVMTNVIOUIBS-ZDUSSCGKSA-N	324.449	3.940	0	50	DHAA	
Cc1cc(C)c(OC(=O)c2cccc(Cl)c2)c(=O)c(C)c1	441139	MMQVVPGMIYRPLX-UHFFFAOYSA-N	302.757	3.845	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1	6725663	KFQRDWWPWCOGNM-TXEJJXNPSA-N	314.351	3.622	0	50	DHAA	
Cc1ncsc1C(=O)N1CCC[C@H](CCc2ccccc2)C1	11879406	UPZAUTROMHGJPU-MRXNPFEDSA-N	314.454	3.937	0	50	DHAA	
CC[C@H](Oc1cc(C)ccc1Cl)C(=O)Nc1nccs1	13326202	ZJPYWOPYVOLESI-NSHDSACASA-N	310.806	3.901	0	50	DHAA	
COc1ccc(NC(=S)NCCc2ccccc2)c(C)c1	13935764	NXDBRDSORYMRGM-UHFFFAOYSA-N	300.427	3.533	0	50	DHAA	
O=C(Cc1noc(-c2ccccc2)n1)Nc1cccc(Cl)c1	16578505	HTLKHXASYXIZIV-UHFFFAOYSA-N	313.744	3.571	0	50	DHAA	
Fc1ccc([C@@]2(c3noc(-c4ccsc4)n3)CCOC2)cc1	20149604	AYPLCNSEOHSLPW-MRXNPFEDSA-N	316.357	3.644	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)N(C)Cc2c(C)noc2C)cc1	47644708	OTTFPVYBFNOASU-CQSZACIVSA-N	318.442	3.739	0	50	DHAA	
Cc1ccccc1NCc1nc(CC(C)C)nn1-c1ccccn1	65398410	WFJHWNIQJKOQOF-UHFFFAOYSA-N	321.428	3.781	0	50	DHAA	
Cc1cnc(-n2cnnc2)c(-c2cccc(Cl)c2Cl)c1	67677192	XNHGHUKLZXMAKZ-UHFFFAOYSA-N	305.168	3.945	0	50	DHAA	
Cc1ccc2nc(CN(C)C(=O)c3sccc3Cl)[nH]c2c1	67820759	VMPZTHCEUBEAOI-UHFFFAOYSA-N	319.817	3.858	0	50	DHAA	
CCCCc1nc(CN(CC)Cc2c(C)nn(CC)c2C)c[nH]1	67966900	JQAWIYZDCBFLKA-UHFFFAOYSA-N	317.481	3.608	0	50	DHAA	
COc1cc2c(cc1CN1CCC(c3ccncc3)CC1)CCC2	72463329	YSMXWKBOIXDTTG-UHFFFAOYSA-N	322.452	3.959	0	50	DHAA	
CC(C)c1nccn1[C@H](C)C(=O)NCc1c(F)cccc1Cl	95370876	GTCAHUXRAYRSPQ-LLVKDONJSA-N	323.799	3.676	0	50	DHAA	
CC(C)Oc1ccc(CN[C@H](C)c2ccc(F)c(F)c2)cn1	112529498	LWGLHSGFUYMVNF-GFCCVEGCSA-N	306.356	3.998	0	50	DHAA	
COc1ccc(CN[C@H]2CCCOc3cc4c(cc32)CCC4)cn1	121829676	NVUSHHKWOQOBLQ-SFHVURJKSA-N	324.424	3.582	0	50	DHAA	
Cc1cccc(COC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1	129574279	JBPULWILZJFAHZ-UHFFFAOYSA-N	319.788	3.944	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@H]2CCC(=O)O)ccc1Cl	138102933	NLNZLJHMYCPOOL-ZDUSSCGKSA-N	309.793	3.508	0	50	DHAA	
CN(C)Cc1cccc(C(=O)N2CCC[C@@H]2C2CCCCC2)c1	155854115	DJKPRPXYABSTCF-LJQANCHMSA-N	314.473	3.933	0	50	DHAA	
CCC(=O)c1cccc(NC(=O)Cc2sc(S)nc2C)c1	160727135	MRXDAJREYFRQHL-UHFFFAOYSA-N	320.439	3.514	0	50	DHAA	
C[Si](C)(C)C[C@]1(O)[C@H]2CCC[C@@H](C2)[C@]1(O)C[Si](C)(C)C	169832784	AGXVVDAXZRKLOC-YHUYYLMFSA-N	314.618	3.945	0	50	DHAA	
Fc1cccc(F)c1CCNc1ncnc2cccc(F)c12	170638363	NXGUIVZOWGMGFO-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
O=C(COc1cc(Cl)cc(Cl)c1)Nc1ccccc1O	175085722	YDUJPMDAEZHIQT-UHFFFAOYSA-N	312.152	3.717	0	50	DHAA	
CC(C)(C)SCCOC(=O)c1ccc(CN2CCCC2)cc1	225388846	IWCLIZYCFIQROD-UHFFFAOYSA-N	321.486	3.971	0	50	DHAA	
CC(C)(C)c1nc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cs1	236721757	LCCAVZKYAWGLIQ-UBHSHLNASA-N	322.474	3.658	0	50	DHAA	
c1cc2c(-c3noc(-c4ccnn4C4CCCC4)n3)cc[nH]c-2n1	351148564	DXXHYSWUTCOYAW-UHFFFAOYSA-N	320.356	3.543	0	50	DHAA	
O=C(CC[B-](F)(F)F)Nc1ccc(F)c(Br)c1	396141852	OALKZZAPWUJUQD-UHFFFAOYSA-N	312.877	3.764	0	50	DHAA	
CC(=O)NC(C)(C)C[C@@H](C)NC1(c2cccc(Cl)c2)CC1	534653254	VECSPDDMQJFEOI-GFCCVEGCSA-N	308.853	3.612	0	50	DHAA	
CN(C)Cc1ccc(-c2ccc3[nH]cc(CC(=O)O)c3c2)cc1	534655039	SCVLFRAXFQTCLV-UHFFFAOYSA-N	308.381	3.524	0	50	DHAA	
Cc1cccc(C)c1CN(C)S(=O)(=O)c1cccc(Cl)c1	738288711	JYNHWGBJPLSRRN-UHFFFAOYSA-N	323.845	3.778	0	50	DHAA	
Cc1nc(S(=O)(=O)Cc2ccccc2)c(-c2ccccc2)o1	825302599	AXBNKZHNWDPROD-UHFFFAOYSA-N	313.378	3.624	0	50	DHAA	
COCC[C@@H]1CCCN(c2cc(C)c3ccc(F)cc3n2)C1	1506425663	GRWAVNKNJZKANE-AWEZNQCLSA-N	302.393	3.935	0	50	DHAA	
CSCc1ccc(C(=O)Nc2cc(C)nn2[C@@H](C)C2CC2)o1	1529092774	XWNRBWBUKVHKHU-NSHDSACASA-N	319.430	3.871	0	50	DHAA	
Cc1cc(C)nc(N[C@@H](C)c2cnn(-c3ccc(F)cc3)c2)n1	1529146040	VCMVODOCNPEWML-ZDUSSCGKSA-N	311.364	3.591	0	50	DHAA	
CC(C)(C)C(=O)[C@@H](Oc1ccccc1)n1nnc2ccccc21	1534067594	GOZDTYHJXGXIOS-QGZVFWFLSA-N	309.369	3.624	0	50	DHAA	
CSc1ccc2c(C)cc(N[C@H](C)Cn3cccn3)nc2c1	1704352799	YEOPEPOWQMTRJC-CYBMUJFWSA-N	312.442	3.962	0	50	DHAA	
FC(F)(F)c1ccnc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)c1	1857775516	UPCGBBBEHMGVTE-UONOGXRCSA-N	304.271	3.543	0	50	DHAA	
Cc1ncoc1CN1CCCC[C@H]1Cc1cc(F)ccc1F	2325771641	CENKTINBMBHCFM-HNNXBMFYSA-N	306.356	3.858	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1	129781	OJRBXIASDCEFTM-RYUDHWBXSA-N	315.291	3.535	0	50	DHAA	
COc1ccc(-c2cn3ccccc3n2)cc1Br	373930	MSJHUGZGCBSPTE-UHFFFAOYSA-N	303.159	3.772	0	50	DHAA	
S=C(/C=C(/c1ccccc1)N1CCOCC1)Nc1ccccc1	456298	LGHRVUMKIJGMAV-SDXDJHTJSA-N	324.449	3.799	0	50	DHAA	
CCOc1ccc2c(c1)nc1n2C(=O)[C@H](c2ccccc2)CS1	457637	AGIWVJPIYDKWOA-AWEZNQCLSA-N	324.405	3.965	0	50	DHAA	
CCOc1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1	466781	DZQMLOPGRLIZRM-UHFFFAOYSA-N	323.348	3.515	0	50	DHAA	
CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3	2558155	KPXIBWGPZSPABK-FXAWDEMLSA-N	312.409	3.983	0	50	DHAA	biogenic,in-vitro
CCOc1cc(C=O)ccc1OC(=O)c1ccc(Cl)cc1	2597356	YIZWPZKKYYJJMS-UHFFFAOYSA-N	304.729	3.770	0	50	DHAA	
CC[C@@H](Oc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1	2753973	CYBYGKOPONHRBG-QFBILLFUSA-N	311.425	3.982	0	50	DHAA	
Cc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1Cl	4163255	RNGJEDQVISMZCX-UHFFFAOYSA-N	312.756	3.951	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](C)NC(=O)c3cccs3)n2)cc1	4998277	YDJMIVBEUXYOEO-LLVKDONJSA-N	313.382	3.598	0	50	DHAA	
COc1ccc(CNC(=O)c2ccccc2C(F)(F)F)cc1	7969492	JMNPXAYCYPYFOU-UHFFFAOYSA-N	309.287	3.644	0	50	DHAA	
C/C=C(\C)CN[C@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1	11775695	HVMYVEAXGXIARY-RRIZPTRRSA-N	313.367	3.625	0	50	DHAA	
C[C@H]1CN(C(=O)c2cccc(Oc3ccccc3)c2)C[C@@H](C)O1	15879961	LAZPUFPRCBNZMH-GASCZTMLSA-N	311.381	3.728	0	50	DHAA	
O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1ccccc1F	25761234	DHUYNEUBSQPDDX-UHFFFAOYSA-N	300.264	3.516	0	50	DHAA	
CC(C)Cc1nc(NC(=O)N[C@@H](C)c2ccc(Cl)cc2)n[nH]1	48071978	UJOMKZQTLAJPHV-JTQLQIEISA-N	321.812	3.539	0	50	DHAA	
CCCCN(Cc1ccc(F)cc1)C(=O)Cc1ccncc1	63883316	VBXGVMUPVMOMFK-UHFFFAOYSA-N	300.377	3.592	0	50	DHAA	
CCn1cncc1Cn1cc(CC2=C(C)CCCC2(C)C)nn1	67955275	GEOYENGZCBXDBO-UHFFFAOYSA-N	313.449	3.612	0	50	DHAA	
CC(=O)N1CCC(Cn2ccnc2[C@H](C)CCC=C(C)C)CC1	71750869	WDWLFLDRVCALIO-MRXNPFEDSA-N	317.477	3.992	0	50	DHAA	
Cc1ccc(CCNC(=O)c2sc(C(C)C)nc2C)s1	91416600	PAURNKCNJWAQGT-UHFFFAOYSA-N	308.472	3.917	0	50	DHAA	
CCC[C@H]1CN(C(=O)c2ccccc2-c2cccc(C)c2)C[C@@H]1N	91807250	VUUCVILJMFPLJG-PXNSSMCTSA-N	322.452	3.861	0	50	DHAA	
CCN(C(=O)Nc1cccnc1Cl)[C@@H]1CCOC(C)(C)C1	95528066	OFDHXGKOJRUJSK-LLVKDONJSA-N	311.813	3.546	0	50	DHAA	
C[C@@H](c1ccc(-c2cnc3nn[nH]c3c2)cc1)N1CCCCC1	96141276	YTBBMGKJZXIGGW-ZDUSSCGKSA-N	307.401	3.567	0	50	DHAA	
Cc1cccc(C(=O)N(C)c2ncccc2F)c1Br	134181142	ZFXWLESILJPVNI-UHFFFAOYSA-N	323.165	3.568	0	50	DHAA	
COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1C(=O)O	142907999	LWCGOGMUNHRZJT-UHFFFAOYSA-N	302.717	3.590	0	50	DHAA	
CC(C)c1nc(/C=C/c2cc(F)c(F)c(F)c2)ncc1C(=O)O	169992385	JWZCAHHBJVWQSO-ONEGZZNKSA-N	322.286	3.886	0	50	DHAA	
O=C(Nc1ncccc1Cl)c1sccc1OC(F)F	179897688	MCIBVQOSBZLOJM-UHFFFAOYSA-N	304.705	3.650	0	50	DHAA	
Cc1nc(N[C@H](C)c2cccc3ccccc23)c2cnn(C)c2n1	194197825	YHQITNGHUKERSX-GFCCVEGCSA-N	317.396	3.998	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)CCc1cscn1	229819627	VGPDEGWBRPLOEB-CPUCHLNUSA-N	314.454	3.869	0	50	DHAA	
Cc1ccc(OC[C@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1	248335814	NRKMMFZDIURZCA-HLIPFELVSA-N	317.473	3.635	0	50	DHAA	
C[C@@H]1CCC[C@H](N2CCC(N[C@@H]3CCCCC[C@H]3CO)CC2)C1	253370591	SVLKZJVEULNRGK-LCLWPZTBSA-N	322.537	3.560	0	50	DHAA	
CC[C@@H](NC(=O)N1CCC(c2c[nH]cn2)CC1)c1cccs1	253433202	TYPRSTIDCMZKLM-CYBMUJFWSA-N	318.446	3.512	0	50	DHAA	
CC(C)(C)c1cnc(CNC[C@H]2COc3ccccc32)s1	288637500	UCRUWUDZMXSESS-LBPRGKRZSA-N	302.443	3.706	0	50	DHAA	
CC(C)c1ccc(CNC(=O)c2ncoc2[C@H]2CCCO2)cc1	359413018	OUKLWWVLLKZNGL-OAHLLOKOSA-N	314.385	3.580	0	50	DHAA	
C[C@H](c1cccc(-c2nc(C(F)(F)F)nn2C)c1)N1CCCC1	426388570	UMWPQJVMWJNFKA-LLVKDONJSA-N	324.350	3.658	0	50	DHAA	
CC1(C)[C@H](CNC(=O)NCc2cccc3ccsc23)C1(F)F	661349606	NHRIDECXOSPLOY-LBPRGKRZSA-N	324.396	3.992	0	50	DHAA	
O=C(Nc1cc2c(cn1)CCCC2)N1CCCC(F)(F)CC1	861136822	HSTLFTQXWKRJPQ-UHFFFAOYSA-N	309.360	3.614	0	50	DHAA	
CN(Cc1sc2ccccc2c1Cl)C(=O)C1(N)CCCC1	1160674752	UUJKRMSSBQHZBN-UHFFFAOYSA-N	322.861	3.785	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)c1ccc(CSC)o1	1529174155	PXGQGWLGVAMGMI-UHFFFAOYSA-N	307.419	3.700	0	50	DHAA	
CC1(C)CCN(c2noc(-c3ccc(Cl)cc3)c2C(=O)O)C1	1704311484	LPJMIGMWVROMDI-UHFFFAOYSA-N	320.776	3.930	0	50	DHAA	
c1cncc(-c2cncc(CNC[C@@H]3Cc4ccccc43)c2)c1	2325859944	QPBRGPDILWLAGA-IBGZPJMESA-N	301.393	3.573	0	50	DHAA	
O=S(=O)(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1	78278	SOOFOTKMNBWXRV-UHFFFAOYSA-N	321.707	3.587	0	50	DHAA	
O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2ccccc2c1	456675	HKPCFBUHCDPTHY-MDZDMXLPSA-N	322.389	3.959	0	50	DHAA	
Cc1ccccc1C(=O)NC(=S)Nc1ccc(F)c(Cl)c1	458886	UIRNPBBVXLSVLA-UHFFFAOYSA-N	322.792	3.914	0	50	DHAA	
Cc1cccc(N(Cc2cccc(Cl)c2)S(C)(=O)=O)c1C	581070	ULZOMIMCUDBHEJ-UHFFFAOYSA-N	323.845	3.923	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1csc2c1CCCC2	1053516	VPBLPEAVTDZDRY-UHFFFAOYSA-N	321.423	3.727	0	50	DHAA	
O=C(Nc1ccc(Cl)cn1)c1ccc(Br)s1	2762712	SHNSVJQVHUBPCM-UHFFFAOYSA-N	317.595	3.811	0	50	DHAA	
CCCCC(=O)Nc1ccc(C(=O)Nc2cccc(C)n2)cc1	2851497	CBQIENYOKJOYRK-UHFFFAOYSA-N	311.385	3.771	0	50	DHAA	
Clc1ccc(COc2ccc(CNc3ncn[nH]3)cc2)cc1	5673937	STZJGBQZZPUULP-UHFFFAOYSA-N	314.776	3.649	0	50	DHAA	
Clc1ccccc1-c1nc(-c2ccc3c(c2)OCO3)no1	6702642	LSBRWFPSQJRPPK-UHFFFAOYSA-N	300.701	3.786	0	50	DHAA	
O=C(NCc1ccccn1)c1cc2c(s1)CCCCCC2	8073157	NNZPPWHKRKAVKL-UHFFFAOYSA-N	300.427	3.732	0	50	DHAA	
COc1cc(NC(=O)Nc2cccc(C)c2)cc(OC)c1OC	9875977	ZDFZJWMZSPSSQG-UHFFFAOYSA-N	316.357	3.665	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)Cc2c(F)cccc2Cl)c1	12383774	URUHAAFCNKVAFH-LLVKDONJSA-N	321.779	3.908	0	50	DHAA	
Cc1ccc(-c2nc(CN(C)[C@H](C)c3ccon3)c(C)o2)o1	12592679	YDBGWHQNAGPMMQ-LLVKDONJSA-N	301.346	3.732	0	50	DHAA	
CCN(CC)CCn1c(NCc2ccco2)nc2ccccc21	13110706	UFOHGYMHVZWPDJ-UHFFFAOYSA-N	312.417	3.583	0	50	DHAA	
COc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C	36567666	XGLDVCADXYUITE-UHFFFAOYSA-N	324.380	3.604	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c1	59740223	KBDUEIAIHSNWRQ-OAHLLOKOSA-N	316.445	3.527	0	50	DHAA	
COCc1ccc([C@H]2CCCN2[C@@H](C)c2nc(C(C)C)no2)o1	131125123	LYYSSYPJWOYOES-GXTWGEPZSA-N	319.405	3.831	0	50	DHAA	
O=C(Cc1c[nH]c2ncccc12)N1CCC[C@H]1c1cccs1	154798093	ODKPLCVXXLYEJE-AWEZNQCLSA-N	311.410	3.531	0	50	DHAA	
C[C@H](NC(C)(C)CNC(=O)Nc1ccsc1)c1ccccc1	157195042	UWEOKAGIORVXBV-ZDUSSCGKSA-N	317.458	3.999	0	50	DHAA	
COc1ccc(N(C)C(=O)c2cc3ccccc3cc2N)cc1F	170673873	XDTJAQKJTDZOGO-UHFFFAOYSA-N	324.355	3.846	0	50	DHAA	
Cc1cc(CC(=O)Nc2cccnc2-c2csc(C)c2)no1	186882845	MFVGGBBAXPAFOQ-UHFFFAOYSA-N	313.382	3.596	0	50	DHAA	
CCNc1cc(C)ccc1NC(=O)c1cc2ccccc2c(=O)[nH]1	191376732	BUGVAHJXCNNECR-UHFFFAOYSA-N	321.380	3.521	0	50	DHAA	
COCCc1nsc(N[C@H](C)c2ccc(OC(C)C)cc2)n1	193342501	JURLPSHVYOOIEJ-GFCCVEGCSA-N	321.446	3.687	0	50	DHAA	
O=C(CCc1ccoc1)N(Cc1ccsc1)c1cccnc1	193496965	KLZURIQXCCZQEH-UHFFFAOYSA-N	312.394	3.902	0	50	DHAA	
Cc1nc2ccccc2c(C)c1C(=O)N[C@@H](C)c1nccs1	241588440	PDDZMABVBVGAHW-LBPRGKRZSA-N	311.410	3.799	0	50	DHAA	
Cc1cc2nc(CN(C)C(=O)c3cccn3C3CC3)[nH]c2cc1C	299801900	YJSLVKXNHVUUGX-UHFFFAOYSA-N	322.412	3.588	0	50	DHAA	
COc1cccc(CNc2cc(Cl)ccc2C(=O)N(C)C)c1	315365038	CEPDBGGKJVKMTC-UHFFFAOYSA-N	318.804	3.663	0	50	DHAA	
CCCN1C(=O)c2ccccc2[C@@H]1c1c(N)n(C)c2ccccc12	334163311	OJNUZTAGQXUVFI-GOSISDBHSA-N	319.408	3.716	0	50	DHAA	
C[C@@H](c1cccc(-c2cc(CO)ncc2F)c1)N1CCCC1	426432067	VICAEQSWADATIN-ZDUSSCGKSA-N	300.377	3.537	0	50	DHAA	
Cc1ccccc1[C@H]1C[C@H](NC(=O)NCC[C@@H]2CC2(F)F)C1	621451508	GRKMKQQILFNNRL-MGPQQGTHSA-N	308.372	3.586	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C/C=C/Br)CC1	685963961	KPPCCBQRISAWNE-XBXARRHUSA-N	304.228	3.932	0	50	DHAA	
c1cc(CNc2ncnc3c2CCCC3)cc(-c2cnco2)c1	871073657	IGHRFKIXTUZJFG-UHFFFAOYSA-N	306.369	3.623	0	50	DHAA	
CCS[C@@H](C)c1nc(-c2ccco2)nn1-c1ccncc1	952871776	AVDZISKRRLMUAY-NSHDSACASA-N	300.387	3.736	0	50	DHAA	
CC[C@@H](c1ccccc1)N1CCC[C@@H](CN=S(C)(C)=O)C1	952994143	VLSUNPHSEASGTC-RDJZCZTQSA-N	308.491	3.577	0	50	DHAA	
Cc1cc(NC(=O)c2cccc3c2ccn3C)n([C@@H](C)C2CC2)n1	1506410976	YSBAGLWTRCVRSG-ZDUSSCGKSA-N	322.412	3.907	0	50	DHAA	
CCCN(C(=O)Nc1cc(C)cc(F)c1)[C@H]1CCCC[C@@H]1O	1565528084	LAMLMKOHOUSNEU-HOTGVXAUSA-N	308.397	3.682	0	50	DHAA	
Cc1cc(N[C@H]2COC[C@@H]2Cc2ccncc2)nc2ccccc12	1616079327	MQJSVMLQCHMBOR-LPHOPBHVSA-N	319.408	3.608	0	50	DHAA	
CNc1cc(Cl)ccc1C(=O)Nc1ccc2nc[nH]c2c1	1625806827	DJCJHTHFQDMJIV-UHFFFAOYSA-N	300.749	3.510	0	50	DHAA	
CO[C@H](Cc1ccccc1)C(=O)Nc1cc(F)cc(C(F)F)c1	1875341503	VNTMFQLOUMUHTP-OAHLLOKOSA-N	323.314	3.960	0	50	DHAA	
C[C@@]1(c2cccc(F)c2)CCN(Cc2cnc3sccn23)C1	2325856190	FETSFEPOCWAKOL-QGZVFWFLSA-N	315.417	3.699	0	50	DHAA	
CC(C)COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2CCC[C@@H]21	2325875346	OLVIUCMSSQVSNC-BHYGNILZSA-N	301.430	3.774	0	50	DHAA	
Cc1ccc(CN[C@@H](C)c2nc3ccc(CO)cc3[nH]2)c(C)c1	2325895997	OKVOMTOOMYRJIQ-AWEZNQCLSA-N	309.413	3.523	0	50	DHAA	
COc1cc(Br)c2oc(C3CCNCC3)cc2c1	1046	WZXHSWVDAYOFPE-UHFFFAOYSA-N	310.191	3.671	0	50	DHAA	in-man
O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccncc1	119479	KHQQLUKOGBLASL-UHFFFAOYSA-N	304.349	3.913	0	50	DHAA	
CC(C)c1ccc(OC[C@@H](O)Cn2cnc3ccccc32)cc1	242906	QJUDJMQXBQEPNK-INIZCTEOSA-N	310.397	3.600	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2cccc(F)c2)cc1Cl	362256	JHGMAYXKRLZEAR-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2cc(-c3cccs3)on2)c1	3908472	NOXSPNKHONCJNO-UHFFFAOYSA-N	300.339	3.669	0	50	DHAA	
COC(=O)c1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1	4982720	ARZOOODAWDOBHI-GOSISDBHSA-N	310.397	3.595	0	50	DHAA	
CCN(CC)C(=O)c1ccc(OCCOc2ccccc2)cc1	6743273	QFMFRUXJSZWSLZ-UHFFFAOYSA-N	313.397	3.626	0	50	DHAA	
CCCCn1c(S)nnc1-c1cc(Br)cs1	7262099	YZFDHPPATROVED-UHFFFAOYSA-N	318.265	3.858	0	50	DHAA	
CC1(C(=O)N2CCC[C@@H](CCc3c(F)cccc3F)C2)CC1	12302589	NMLKEPJPYYOZCU-ZDUSSCGKSA-N	307.384	3.936	0	50	DHAA	
O=C(O)c1ccccc1Sc1ccc(Br)cn1	19438297	FWHYZNJVVSEWIZ-UHFFFAOYSA-N	310.172	3.694	0	50	DHAA	in-vitro
C[C@@H](CCN1CCCN(C(=O)C2CCC2)CC1)c1ccccc1	65394447	PJNJIJJURXAKDB-KRWDZBQOSA-N	314.473	3.515	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)Cc1ccc(C(C)C)cc1	67541917	HMWILRHXMFWLTN-HNNXBMFYSA-N	313.445	3.912	0	50	DHAA	
Cc1ccccc1-c1cccc(C(=O)N(C)Cc2ncc[nH]2)c1	67774474	ZTQPWCXGFGTKPK-UHFFFAOYSA-N	305.381	3.657	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)Nc1ccnn1C1CCCC1	67792856	PHDDMUAUFYXNTG-UHFFFAOYSA-N	303.793	3.833	0	50	DHAA	
Cc1nc2c(NCc3ccc(-c4ccc(F)cc4)o3)ncnc2o1	91736569	IGNJKZKDBFLQRG-UHFFFAOYSA-N	324.315	3.937	0	50	DHAA	
C[C@@H]1CCOc2c(Br)c(-c3ccc(F)cc3)nn21	141662121	LPAPKUWZISFINJ-MRVPVSSYSA-N	311.154	3.795	0	50	DHAA	
C[C@@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@@H]1CCOC1	172883024	RKCYTUMQORJKNP-VHSXEESVSA-N	323.241	3.506	0	50	DHAA	
Fc1ccc2ncnc(N3CCC(c4ccncc4)CC3)c2c1	192245863	DZVGCQZGHRQARB-UHFFFAOYSA-N	308.360	3.548	0	50	DHAA	
Cc1cc(CN2CCC[C@H](OCc3ccccn3)C2)ccc1F	215126678	XZLKAJHXLQYTTF-SFHVURJKSA-N	314.404	3.710	0	50	DHAA	
Cc1ccccc1C1(NC(=O)c2cccc(-c3ncc[nH]3)c2)CC1	215862568	GIFFSVKIQHZOKQ-UHFFFAOYSA-N	317.392	3.804	0	50	DHAA	
COc1ccc2[nH]c(CN(C)CCC[C@H]3CCCO3)c(C)c2c1	216369666	QKRAEDROJOXPRF-HNNXBMFYSA-N	316.445	3.876	0	50	DHAA	
CC(C)c1cnc(S[C@H](C)c2nnnn2C2CC2)n1C1CC1	225624164	GCMMMOKWMWZPPQ-SNVBAGLBSA-N	318.450	3.516	0	50	DHAA	
C[C@H](c1ccccc1)N(C)C(=O)CCc1ccc(C(=O)O)cc1	237402212	KFILZBCTRHZDCP-CQSZACIVSA-N	311.381	3.537	0	50	DHAA	
CCCc1nc(-c2noc(C[C@H](C)c3c(C)noc3C)n2)co1	289109569	LMCMTPXITPMHNM-VIFPVBQESA-N	316.361	3.628	0	50	DHAA	
O=C(CCCc1ccccc1)N1CCC(c2nccs2)CC1	377511853	OSUNZORRYKNOBZ-UHFFFAOYSA-N	314.454	3.872	0	50	DHAA	
CC[C@@H](NC(=O)c1cnoc1-c1ccccc1)c1ncccc1C	426510139	NICVLZLSZDATLR-MRXNPFEDSA-N	321.380	3.926	0	50	DHAA	
CCc1ccc(NC(=O)N2CCC[C@@](C)(OC)CC2)cc1OC	455877183	MCVLHNGUDHURQN-GOSISDBHSA-N	320.433	3.681	0	50	DHAA	
CC1(C)CCc2ccccc2[C@H](NC(=O)CCc2ncccn2)C1	643243136	LWMTVXPDVJWXKW-QGZVFWFLSA-N	323.440	3.629	0	50	DHAA	
COc1cc(NC(=O)N2CCC[C@@H](CCF)C2)c(C)c(OC)c1	667028429	UKRAMJBHAMVKOP-ZDUSSCGKSA-N	324.396	3.616	0	50	DHAA	
CCCc1cc(CNC(=O)[C@]2(c3cccs3)CC2(C)C)on1	823020314	YJNJIJAVWHQDRN-QGZVFWFLSA-N	318.442	3.673	0	50	DHAA	
CCOc1ccccc1-c1nnc(NC(=O)C2CCCCC2)o1	1529120215	WUJJYUNQGKPLOX-UHFFFAOYSA-N	315.373	3.654	0	50	DHAA	
CCn1nc(C)cc1C(=O)N1CC[C@H](c2ccccc2)C[C@H]1C	1875261123	OQEZEJGJLJDVRA-WBVHZDCISA-N	311.429	3.620	0	50	DHAA	
COC[C@@H](NC(=O)C(C)(C)Oc1cccc(C(C)C)c1)C1CC1	1875264837	ZXLSHPPNUFOHPA-QGZVFWFLSA-N	319.445	3.509	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@H]3CC34CCC4)[C@H]2C)cc1F	1875297875	GSTYJJHAWLKZKE-NWANDNLSSA-N	317.404	3.729	0	50	DHAA	
Cc1cc(NC(=O)N2CCC3(CC2)C[C@@H]3CO)cc(C)c1Cl	2325749002	OPIUHFBFXRWARI-CYBMUJFWSA-N	322.836	3.583	0	50	DHAA	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)N[C@H]2C[C@@H](c3ccon3)C2)C1	2325810940	RVGLLAKQNHFXFB-MOROJQBDSA-N	317.433	3.531	0	50	DHAA	
O=C(CCc1ccc2ncsc2c1)OCc1cncc(F)c1	2325855856	RLPPNLWEAUQCCL-UHFFFAOYSA-N	316.357	3.506	0	50	DHAA	
CCCN1CCC[C@]2(CCCN2Cc2cccc(F)c2C)C1=O	2356151840	CIZRYALFUKDYLT-IBGZPJMESA-N	318.436	3.501	0	50	DHAA	
CC[C@@H](Sc1ccccn1)C(=O)Nc1ccc(Cl)cn1	69606	VSMWDSFRFPGKEZ-LLVKDONJSA-N	307.806	3.639	0	50	DHAA	
O=C(NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccccc1	84307	NCVFSEWBZJRTPZ-UHFFFAOYSA-N	324.327	3.832	0	50	DHAA	in-vitro
COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(C)=O	182767	GKDXKBOGROXYJA-FQEVSTJZSA-N	320.392	3.671	0	50	DHAA	
CCN(CC)CCN1C(=O)CCCc2sc3c(c21)CCCC3	192096	JXBHXICOBQMIEX-UHFFFAOYSA-N	320.502	3.638	0	50	DHAA	
Cc1ccccc1NC(=O)c1cccc(NC(=O)C(F)(F)F)c1	207976	OMGLOZAUOBIRNL-UHFFFAOYSA-N	322.286	3.748	0	50	DHAA	
Cc1c(C)c2ccc(OCC(=O)C(C)(C)C)c(C)c2oc1=O	409123	CLHRTHZFBHCULX-UHFFFAOYSA-N	302.370	3.712	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)Nc1ccccc1C(=O)O	4776624	BDUVDXWLYOVRTH-UHFFFAOYSA-N	304.733	3.991	0	50	DHAA	
CC(=O)Oc1cccc(C(=O)Nc2cccc(Cl)c2C)c1	4868594	RIVVKRHJFIQQSI-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
CN(CCOC(=O)c1ccccc1Cl)Cc1ccccc1	5674881	RCKOCJPYSVPVFI-UHFFFAOYSA-N	303.789	3.629	0	50	DHAA	
COc1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)c1	6652850	HLAHFXNFSHGTJS-UHFFFAOYSA-N	324.405	4.000	0	50	DHAA	
CCN(Cc1ccncc1)C(=O)c1csc2c1CCCC2	6714709	ATTSHRXIMCWPAT-UHFFFAOYSA-N	300.427	3.684	0	50	DHAA	
c1ccc([C@@H]2CCCN2Cc2nc(-c3cccs3)no2)nc1	12449034	XHFGAHCFARUTFS-ZDUSSCGKSA-N	312.398	3.530	0	50	DHAA	
Cc1ccccc1CN1CC[C@H](N2CCC(C)CC2)CCC1=O	12456697	IYJMILOJPKHHEQ-LJQANCHMSA-N	314.473	3.608	0	50	DHAA	
Cc1cccc(-c2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)c1	13322574	QXFXTTXEZXRDNW-OKILXGFUSA-N	302.443	3.728	0	50	DHAA	
CCCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1	22462891	MVGHJIXLIGIYAH-UHFFFAOYSA-N	308.341	3.537	0	50	DHAA	
Cc1cccc(C(=O)NC[C@H](c2ccccc2)N2CCCCC2)c1	28291995	IZCCIKREPBZGQD-HXUWFJFHSA-N	322.452	3.952	0	50	DHAA	
c1ccc([C@H]2CCCN2Cc2cccc(-n3cccn3)c2)nc1	65492308	ZEJLJLYXMFZIBR-LJQANCHMSA-N	304.397	3.604	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)[nH]n1	66764170	HLSSGXKOGZHXEO-INIZCTEOSA-N	311.429	3.772	0	50	DHAA	
CCn1cc(CN2CCC[C@H](COc3cccc(C)c3)C2)cn1	72148492	RXVPQOSPRULWNT-KRWDZBQOSA-N	313.445	3.502	0	50	DHAA	
CCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169816397	KWKFOXFJSNJMAT-UHFFFAOYSA-N	316.520	3.957	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H]2C[C@H](O)c2cccs2)c(C)o1	176225029	IETXXHXVQSCFAN-ZFWWWQNUSA-N	319.426	3.686	0	50	DHAA	
COCc1noc([C@@H](C)SC2=Nc3ccccc3CS2)n1	181947479	SFFCDLFSDFTIOT-SECBINFHSA-N	321.427	3.945	0	50	DHAA	
C[C@H](NCc1ccc(N2CCOC2=O)cc1)C1CCCCC1	183742791	MXQLOYSKRRBYRC-AWEZNQCLSA-N	302.418	3.702	0	50	DHAA	
COC[C@H](c1ccccn1)N(C)Cc1cc(-c2ccccc2)no1	215149259	RNCGUBKTRGYSFH-LJQANCHMSA-N	323.396	3.556	0	50	DHAA	
C[C@H](NC(=O)N1CCC[C@@H](C(F)(F)F)C1)[C@H]1C[C@H]2CC[C@H]1C2	241965611	UUIVMXHCTVZZHI-QSLWVIQJSA-N	318.383	3.795	0	50	DHAA	
C[C@@H](NC(=O)CN1CCc2sccc2[C@H]1C)c1ccccc1	252444188	ODFSFKFTSTZOOC-ZIAGYGMSSA-N	314.454	3.545	0	50	DHAA	
O=C(Nc1cccc(O)c1)[C@@H](Cc1ccccc1)n1cccc1	253401258	FMOBDPYZLLPKGH-GOSISDBHSA-N	306.365	3.616	0	50	DHAA	
c1ccc(Cc2nccc(N3CCCC[C@H]3c3cc[nH]n3)n2)cc1	253428230	IRGWUFVPVWPOSK-KRWDZBQOSA-N	319.412	3.522	0	50	DHAA	
Fc1cc(Br)cc(Br)c1OC(F)F	263622723	AHDZUMQSFPIZLM-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CC(C)n1ncc2c1C[C@H](NCc1ccc3occc3c1)CC2	368511687	LYVFFZHUGXEXLW-QGZVFWFLSA-N	309.413	3.857	0	50	DHAA	
CCCO[C@@H]1CCCN(C(=O)NCc2cccc(SC)c2)C1	426519320	UWRLYZHFWJFSSD-OAHLLOKOSA-N	322.474	3.509	0	50	DHAA	
Cc1ccccc1C(C)(C)C(=O)Nc1nc2ccc(F)cc2[nH]1	488909235	BNUXJLFOWWHVOJ-UHFFFAOYSA-N	311.360	3.927	0	50	DHAA	
CCCc1ccc([C@H](C)NC(=O)N(C)Cc2ncc(C)[nH]2)cc1	534652440	ADFIMCOXJQFOOC-AWEZNQCLSA-N	314.433	3.573	0	50	DHAA	
Oc1ccc([C@H]2CCN(Cc3cc(-c4ccccc4)n[nH]3)C2)cc1	628481081	OATTVQCXCCKIRP-KRWDZBQOSA-N	319.408	3.772	0	50	DHAA	
CCC[C@@H]1CCc2ccccc2N1C(=O)COCc1cccnc1	808548420	KMDSBASLCQMYBG-GOSISDBHSA-N	324.424	3.746	0	50	DHAA	
CC(C)(C)c1ccc2[nH]c(C(=O)N[C@@H]3CCn4ccnc43)cc2c1	820947868	KQCQGHHLFMETEM-OAHLLOKOSA-N	322.412	3.537	0	50	DHAA	
C[C@H](CC(F)(F)F)NCCCc1nc2ccc(F)cc2[nH]1	820978079	AQWSIHCTUGVMGW-SECBINFHSA-N	303.303	3.565	0	50	DHAA	
C[C@H](NC(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)C1=CCCCC1	827801530	QLWNCIQCIIGCIO-XRQSOVCCSA-N	317.473	3.713	0	50	DHAA	
Oc1cc(C2CCN([C@@H]3CCc4ccccc4C3)CC2)ccn1	1772813410	ZXROVOMOXMKEBF-LJQANCHMSA-N	308.425	3.524	0	50	DHAA	
COC[C@H](C)n1ccnc1-c1cc2cc(C)cc(C)c2nc1O	1857681197	BWXOSJSRPGQWER-ZDUSSCGKSA-N	311.385	3.628	0	50	DHAA	
Cc1cccc(CC(=O)Nc2cc(C3CC3)c(C(=O)O)s2)c1	1875291936	QMWXCFGBUCRWOH-UHFFFAOYSA-N	315.394	3.813	0	50	DHAA	
Fc1cc(CN2CCC[C@H]2c2ccc[nH]2)ccc1-n1ccnc1	2325747736	ATIHRVYLRWGOAI-SFHVURJKSA-N	310.376	3.677	0	50	DHAA	
CC(C)(C)c1ccc(NC(=O)Nc2cnn3c2CCCC3)nc1	2325763833	YTYCOAUGTJODRJ-UHFFFAOYSA-N	313.405	3.556	0	50	DHAA	
CCC[C@H](C(=O)Nc1cncc(CO)c1)c1cccc(Cl)c1	2325850049	KKWOIUSKJIVNRJ-INIZCTEOSA-N	318.804	3.750	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	129784	OJRBXIASDCEFTM-NEPJUHHUSA-N	315.291	3.535	0	50	DHAA	
CC[C@H](C)c1ccc(OCCn2cnc3ccccc3c2=O)cc1	311517	GLMZOOWPGUIYBB-HNNXBMFYSA-N	322.408	3.989	0	50	DHAA	
C[C@H](CCc1ccccc1)NC(=O)c1ccc(Br)o1	376422	CGRBGEGNEXDWIP-LLVKDONJSA-N	322.202	3.793	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)COc1ccccc1C	449213	CSVGJZFEKVDSEK-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
Cc1ccc(N[C@H]2SC(=O)N(c3ccccc3)C2=O)cc1C	1318016	FZAYVAAGNHTEDS-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
COc1cc(C)ccc1OCCOc1ccc(C=O)cc1Cl	2866750	QLSNZOHBYSNDRJ-UHFFFAOYSA-N	320.772	3.927	0	50	DHAA	
COC(=O)c1ccc(C)c(NC(=O)Cc2ccc(Cl)cc2)c1	3556046	XKNVABCWMHDANL-UHFFFAOYSA-N	317.772	3.616	0	50	DHAA	
CC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1	5014167	AHXULCXNXKNRNQ-UHFFFAOYSA-N	309.394	3.677	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@@H](O)CN[C@H](C)c1ccccc1	5073471	FXAIWIDYRBAWFK-PBHICJAKSA-N	319.832	3.739	0	50	DHAA	
COc1ccc(Cl)cc1-c1noc(Cc2ccccc2)n1	6702826	OTAYMNUOXJFAEJ-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
Cc1sc(N)c(C(=O)NCc2ccco2)c1-c1ccccc1	8299696	JTZVWQORXVTWGU-UHFFFAOYSA-N	312.394	3.829	0	50	DHAA	
O=C(c1ccco1)N1CCC[C@@H](CCc2cccc(F)c2)C1	11716391	QKZTVOKWFHEKTM-HNNXBMFYSA-N	301.361	3.904	0	50	DHAA	
CCn1nccc1CNC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	17784591	RWQYPJQWVQFXQZ-KOCGSPDRSA-N	315.461	3.516	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCCO3)c(C)o1	31774745	OCHKGAOUWJAUOH-LBPRGKRZSA-N	315.369	3.549	0	50	DHAA	
CCN(CC)[C@H](CNCc1ccc(OC)c(F)c1)c1ccco1	32581949	HHIRBQFGBLNNSV-MRXNPFEDSA-N	320.408	3.600	0	50	DHAA	
CC1(C)C[C@@]1(C(=O)N1CC(c2cccnc2)C1)c1ccccc1F	72143731	DLBHEXQLKNMZTF-FQEVSTJZSA-N	324.399	3.514	0	50	DHAA	
CCCC[C@H](NC(=O)c1cn2cc(C)ccc2n1)c1cccnc1	91412532	MJAAKPSHOUYXHE-INIZCTEOSA-N	322.412	3.699	0	50	DHAA	
CCCCn1ccnc1C1CCN(C(=O)CC2CCCC2)CC1	91505656	PMUJIGOIMPZMRR-UHFFFAOYSA-N	317.477	3.970	0	50	DHAA	
CCc1cc(C(=O)N(C)CCCSc2ccc(C)cc2)no1	97463645	QOOHNIFAPJCSCH-UHFFFAOYSA-N	318.442	3.800	0	50	DHAA	
CO[C@@H](C)C(=O)Nc1cccc(NCc2ccc(Cl)s2)c1	121623513	YJCDPFWIDXVFTF-JTQLQIEISA-N	324.833	3.987	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](NC(=O)N(C)Cc1cccnc1)CCC2	179571145	YCSANVOFWZONLK-SFHVURJKSA-N	309.413	3.609	0	50	DHAA	
Cc1[nH]c2c(CN3CCN(c4ccncc4)CC3)cccc2c1C	215102361	WWHZJJGLZYKVJQ-UHFFFAOYSA-N	320.440	3.502	0	50	DHAA	
CS[C@H](C)C(=O)N(Cc1csc(C)n1)c1ccc(F)cc1	298704126	IQJQHLWZRXYKIG-SNVBAGLBSA-N	324.446	3.875	0	50	DHAA	
O=C(Nc1ccccc1O)c1cccc(Oc2ccncc2)c1	340101501	JAVUPIRABTVNLM-UHFFFAOYSA-N	306.321	3.832	0	50	DHAA	
COc1ccc(Cl)cc1-c1cc(N2CCCCC2)ncn1	426490251	SQGPDQNOQSIXMI-UHFFFAOYSA-N	303.793	3.796	0	50	DHAA	
Cc1nccn1CC[C@H](C)N1CCc2[nH]c3ccccc3c2C1	821758584	LOELPUIUBNCTGR-AWEZNQCLSA-N	308.429	3.510	0	50	DHAA	
O=C(Nc1ccc(N2CCCC2)c2ncccc12)C1CC=CC1	952978123	JWXAGVQLTVOJEB-UHFFFAOYSA-N	307.397	3.740	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(NC=O)c2)c1C(F)(F)F	1157099930	IWEISOMFMDKVPT-UHFFFAOYSA-N	322.286	3.834	0	50	DHAA	
C[C@@H]1Cc2cc(CNC[C@H]3CSc4ccccc43)ccc2O1	1461525169	ACWOAGMAJVTKHR-CJNGLKHVSA-N	311.450	3.989	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccc(C(=O)N2CCCC2)cn1	1772805172	HCIVBJGVDOFPRC-UHFFFAOYSA-N	316.788	3.652	0	50	DHAA	
COc1ccc2ccnc([C@H](C)NCc3ncsc3C)c2c1	2325783588	KCLODNSEFJKBNO-NSHDSACASA-N	313.426	3.859	0	50	DHAA	
Cc1cncc([C@@H]2CCN(c3cnc4cc(Cl)ccc4n3)C2)c1	2325855805	PQALLCVQHPQJGH-CYBMUJFWSA-N	324.815	3.981	0	50	DHAA	
N=[S@@](=O)(c1ccc(-c2cc[nH]c3nccc2-3)cc1)C(F)F	2325873283	BGMYWGUZLHXIPN-OAQYLSRUSA-N	307.325	3.810	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1c(F)cccc1Cl	143739	UFIZKIFNRSHCOH-UHFFFAOYSA-N	307.708	3.503	0	50	DHAA	
COc1cc(CNc2ccc(F)c(F)c2)cc(OC)c1OC	279884	PEIOCSVJNVSTEA-UHFFFAOYSA-N	309.312	3.603	0	50	DHAA	
CCN(CC)C[C@H](c1ccccc1)[C@@H](O)c1ccc(OC)cc1	340723	UEJSOIXKDUIOAO-UXHICEINSA-N	313.441	3.854	0	50	DHAA	
Cc1nc(NC(=O)c2ccc(F)cc2)ccc1Br	359970	ICZHHWUDGCXCAB-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
O=C(NCc1cccnc1)c1ccc(-c2ccc(Cl)cc2)o1	778615	AHWGELOLRNHFKA-UHFFFAOYSA-N	312.756	3.925	0	50	DHAA	
COC(=O)c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1	1286877	PVNYPHXWWZUNPX-UHFFFAOYSA-N	305.337	3.674	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1	2989990	YOSRSWUGVSCLBQ-UHFFFAOYSA-N	315.344	3.574	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)CN(C)C1CCCCC1	3343609	CEONVQJNAZKJEP-UHFFFAOYSA-N	310.825	3.552	0	50	DHAA	
COc1ccc(OC)c2c(C)cc(N3CCC[C@H](C)C3)nc12	4997302	YAGMKDLVNFKIBB-LBPRGKRZSA-N	300.402	3.797	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)N1CCN(C2CCCCC2)CC1	6697567	FTMKHOVWLRZSNJ-UHFFFAOYSA-N	321.852	3.822	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1C	6715705	PQNKIQDZCDFQJA-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
Cc1cc(C)c(C(=O)N[C@@H]2CCCN(C3CCCCCC3)C2)o1	11999124	LDAPSYCGCLRWGU-MRXNPFEDSA-N	318.461	3.813	0	50	DHAA	
CC[C@@H](NS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1	13330115	WUEWPZRQUITHBD-OAHLLOKOSA-N	309.818	3.770	0	50	DHAA	
O=C(Nc1ccccc1F)C1CCN(Cc2ccccc2)CC1	16607554	YUEUDPHPMWDTTI-UHFFFAOYSA-N	312.388	3.676	0	50	DHAA	
Cn1cc(/C=C/c2nc3ccccc3c(=O)[nH]2)c2ccccc21	18157602	FWSGDRUHNADVAI-ZHACJKMWSA-N	301.349	3.585	0	50	DHAA	
COCc1ccc(C(=O)N(Cc2ccco2)[C@H](C)C(C)C)o1	55211552	UIXUBYKRRYTVBD-CYBMUJFWSA-N	305.374	3.706	0	50	DHAA	
Cc1ccccc1N1CCN(Cc2ccccc2Cl)CC1	55543431	ASGMIDJPEYJPBI-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
CCCc1ccc(CN2CCC[C@H](CN3CCCCC3)C2)o1	77564790	UARHDZCOTYFQBB-QGZVFWFLSA-N	304.478	3.930	0	50	DHAA	
CSc1cc(C(=O)N(c2ccccn2)C2CCCC2)ccn1	154685184	BZXCUVXNIMPTEN-UHFFFAOYSA-N	313.426	3.788	0	50	DHAA	
CC[C@H]1C[C@@H](C(=O)N(CC(F)(F)F)c2ccccc2)CCO1	180281214	OLNMVKKTTGZBSP-JSGCOSHPSA-N	315.335	3.787	0	50	DHAA	
Cc1ccsc1[C@H]1CCN(C(=O)CC2=CCCCC2)C[C@@H]1O	209834828	SHUQTMNGLVPWKY-HOTGVXAUSA-N	319.470	3.624	0	50	DHAA	
CC(C)C[C@@H]1CN(C(=O)c2csc(C(C)C)n2)CC[C@]1(C)O	215425064	GZEGEMFFBLNTNG-DYVFJYSZSA-N	324.490	3.526	0	50	DHAA	
CC(C)c1ncc(CN(C)Cc2cc3cc(F)ccc3[nH]2)cn1	216265088	PMGIOGAEZSNFHZ-UHFFFAOYSA-N	312.392	3.852	0	50	DHAA	
Cc1ccc(F)c(C(=O)N2CCC(c3cc[nH]n3)CC2)c1Cl	219580682	NQGHPEZMYMHRMB-UHFFFAOYSA-N	321.783	3.530	0	50	DHAA	
O=C(C[C@H]1CCCc2ccccc21)N1CCC[C@H]1c1ncc[nH]1	241644316	PPXCQJGHBCRYQL-WBVHZDCISA-N	309.413	3.583	0	50	DHAA	
CC[C@H](C(=O)Nc1c(C(F)F)n[nH]c1C)c1ccc(OC)cc1	252485450	GVWMSBYPDMPCIC-LBPRGKRZSA-N	323.343	3.797	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc(/C=C/c2cncc(F)c2)o1	299745714	SBUSOPNJQIAPQN-SDCXRFKSSA-N	317.364	3.693	0	50	DHAA	
c1cc(CN2CCCCCC2)cc(OCC[C@@H]2CCCCN2)c1	299785043	IQPFMSYMLOMKQP-IBGZPJMESA-N	316.489	3.974	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc2nc(C)sc2c1)c1ncc(C)[nH]1	426571498	MWERNZCRIPCMQH-GFCCVEGCSA-N	314.414	3.517	0	50	DHAA	
CC(=O)NC(C)(C)C[C@H](C)NC1(c2ccccc2Cl)CC1	534574484	WHGIMXVKOAHTCN-LBPRGKRZSA-N	308.853	3.612	0	50	DHAA	
C[C@H](NC[C@H]1CCN(c2ccccc2)C1)c1cc(O)ccc1F	872022761	ZSNQWQLCBOURIR-LSDHHAIUSA-N	314.404	3.708	0	50	DHAA	
O[C@H](c1nc(-c2ccc(Oc3ccccc3)cn2)no1)C1CCC1	896740625	WWFRWWCAMVIYRC-INIZCTEOSA-N	323.352	3.757	0	50	DHAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1csc(Cc3ccccc3)n1)C2	1772818548	UJLIXHVOTYHVLM-KDOFPFPSSA-N	312.438	3.606	0	50	DHAA	
Cn1cc(-c2cccc(/C=C3\C(=O)Nc4ccc(F)cc43)c2)cn1	1875254365	AUJBQCFODTZEDB-IUXPMGMMSA-N	319.339	3.719	0	50	DHAA	
CCN(C(=O)CCOc1ccccc1)[C@@H]1CCc2ccccc21	1875257356	XRJOREGVEAXWSJ-LJQANCHMSA-N	309.409	3.992	0	50	DHAA	
O=C1NCCC[C@]12CCCN2Cc1ccc(-c2ccccc2)cc1	2356159072	KJAZVXFRKQVTEQ-NRFANRHFSA-N	320.436	3.598	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cc(-c2ccc(Br)cc2)on1	423622	NFEUAZUWJRABTR-SECBINFHSA-N	323.190	3.632	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1	455812	LTEUFFRTTQBNTR-WJDWOHSUSA-N	314.772	3.863	0	50	DHAA	
CC[C@H](C(=O)Nc1ccc(Br)cn1)c1ccccc1	1054779	JHJNSFSWGNQRLJ-ZDUSSCGKSA-N	319.202	3.976	0	50	DHAA	
COc1ccc(CNC(=O)c2c(Cl)cccc2Cl)cc1	1204784	ZBRHSFGIAYSWFQ-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
C[C@H](CCc1ccccc1)N1CCC(N2CCCCC2)CC1	2498200	ALJKXKLPQKTGCY-GOSISDBHSA-N	300.490	3.958	0	50	DHAA	
CC[C@H](C)NCCCOc1ccc(Br)cc1C	2825528	AVVRQVGHNHCGSU-LBPRGKRZSA-N	300.240	3.915	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1cc(C)ccc1C	2985512	ROVZAMQRAIKQKJ-UHFFFAOYSA-N	300.354	3.582	0	50	DHAA	
Cc1ccc2nc(-c3ccc(F)cc3)c(CNCCCO)cc2c1	12132097	ZRVPTTQCHNHTRI-UHFFFAOYSA-N	324.399	3.821	0	50	DHAA	
COc1ccc(-c2noc(CN(C)C3CCCCC3)n2)cc1	12386974	UBRZGTBWOJAPTC-UHFFFAOYSA-N	301.390	3.510	0	50	DHAA	
COc1cccc(OCCSc2ccccc2C(=O)O)c1	15836163	HWNFVABOEAFZJA-UHFFFAOYSA-N	304.367	3.565	0	50	DHAA	
CC(C)N(C(=O)c1cc(F)ccc1Br)C(C)C	16159677	XQHRWTNPRMQUQX-UHFFFAOYSA-N	302.187	3.847	0	50	DHAA	in-vitro
Fc1cccc([C@]2(CNc3ccc(Cl)cn3)CCOC2)c1	20997811	WNSPFSVJRPBXDZ-INIZCTEOSA-N	306.768	3.644	0	50	DHAA	
c1ccc(Nc2nc(N[C@@H]3C[C@H]4CC[C@@H]3C4)c3nc[nH]c3n2)cc1	43328776	SLLSODGWHDUMRG-OUCADQQQSA-N	320.400	3.697	0	50	DHAA	in-vitro
C/C=C(\C)CN(C)C[C@@H]1CCCN(CCc2ccc(F)cc2)C1	55244597	KGPUHCLMFGISRW-GCHRYXNBSA-N	318.480	3.978	0	50	DHAA	
COC(=O)CCCn1cnc(-c2ccccc2)c1-c1ccco1	65464873	PSCOTVITUNZZBL-UHFFFAOYSA-N	310.353	3.763	0	50	DHAA	
COC(=O)Nc1ccc(-c2ccc(NC(=O)OC)cc2)cc1	71772685	VLPBGAPTYGNIII-UHFFFAOYSA-N	300.314	3.710	0	50	DHAA	
CS[C@@H](C)Cc1cn(Cc2ccc3sccc3c2)nn1	91906806	UNWLMADKGFGYEN-NSHDSACASA-N	303.456	3.835	0	50	DHAA	
CC[C@H](NC(=O)CC1CCN(C(C)C)CC1)c1ccc(F)cc1	95357563	QNAAMJLVTATMGP-SFHVURJKSA-N	320.452	3.904	0	50	DHAA	
C[C@H](c1ccc(-c2cnc3nn[nH]c3c2)cc1)N1CCCCC1	96141277	YTBBMGKJZXIGGW-CYBMUJFWSA-N	307.401	3.567	0	50	DHAA	
O=C(c1ccc(-c2cccc3cnccc23)nc1)N1CCCC1	97402504	VMAXBEYYARNLEE-UHFFFAOYSA-N	303.365	3.533	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(OCCF)c1)c1cccc(O)c1	123109914	QLEZNYSFEPWPEE-LBPRGKRZSA-N	318.348	3.623	0	50	DHAA	
O=C(Nc1ccc2[nH]c(-c3ccccn3)nc2c1)C1[C@H]2CCC[C@H]12	178228725	FWXSXACXIMVZGK-STQMWFEESA-N	318.380	3.610	0	50	DHAA	
Fc1cc2ncc(NCc3ccc(Cl)cn3)nc2cc1F	180176496	PIXRHVHLCBCEIJ-UHFFFAOYSA-N	306.703	3.569	0	50	DHAA	
CCn1cncc1CN1CCC[C@@H](COc2ccccc2C)C1	216289654	AIRHRQPRKLDSSU-QGZVFWFLSA-N	313.445	3.502	0	50	DHAA	
C[C@@H](CNC(=O)c1cccc(-c2ccc(F)cc2)c1)n1ccnc1	223624478	PPYBMLIFQFAROP-AWEZNQCLSA-N	323.371	3.680	0	50	DHAA	
CCc1cccc(C)c1NC(=O)N1CCCC2(CCOCC2)C1	299754921	CGVYYDKUSNRQNU-UHFFFAOYSA-N	316.445	3.982	0	50	DHAA	
COCC1(C(=O)NCc2sc3ccccc3c2Cl)CC1	299796693	ODGLRBNZDZSBSK-UHFFFAOYSA-N	309.818	3.598	0	50	DHAA	
Cc1nc([C@@H]2CCCN2Cc2ccc(-c3cc[nH]n3)o2)cs1	328588893	YHQUNGDGHFRKID-HNNXBMFYSA-N	314.414	3.772	0	50	DHAA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1nc(C(C)=O)cs1	331302705	XMJAPBYGDSXXQW-QKCSRTOESA-N	324.446	3.658	0	50	DHAA	
COc1ccccc1Cc1nc(-c2ccc(C)n2C(F)F)n[nH]1	824821887	QLWXGWAJRMIOSD-UHFFFAOYSA-N	318.327	3.576	0	50	DHAA	
CSCc1ccc(-c2ncnn2C2Cc3ccccc3C2)o1	824920080	CJXWBHCUWFFMHS-UHFFFAOYSA-N	311.410	3.741	0	50	DHAA	
CC(C)CN(Cc1ccccc1)C(=O)CN1CCCCCC1	952963539	GZRTYTSJLNQUSV-UHFFFAOYSA-N	302.462	3.547	0	50	DHAA	
O=C(c1cscn1)N1CCC(c2ccnc3ccccc23)CC1	1449890681	PDERINNVWUXWSX-UHFFFAOYSA-N	323.421	3.711	0	50	DHAA	
CC(C)c1ncc(-c2nccn2-c2ccc3c(c2)C[C@H](C)O3)cn1	1772817559	DHAACHTYPYWGIH-ZDUSSCGKSA-N	320.396	3.776	0	50	DHAA	
O=C1Nc2ccccc2C1=CNCc1ccccc1C(F)(F)F	2049295109	LOBZGOFWKDAZPE-UHFFFAOYSA-N	318.298	3.788	0	50	DHAA	
c1ccc2cc(C[C@H]3CCCN3Cc3cnccn3)ccc2c1	2325751503	QGSZWWSCLVOMCD-HXUWFJFHSA-N	303.409	3.837	0	50	DHAA	
Cc1cncc([C@@H]2CCN(c3ncnc4cc(Cl)ccc34)C2)c1	2325764655	DGVMMQUUVRZLBG-CYBMUJFWSA-N	324.815	3.981	0	50	DHAA	
COc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2c1	190577	CUGWYHUVZLIEKA-UHFFFAOYSA-N	324.332	3.548	0	50	DHAA	biogenic
Fc1cccc([C@@H]2NC(=S)NC3=C2CCc2ccccc23)c1	208078	SGCPWIVVVWJRJQ-INIZCTEOSA-N	310.397	3.702	0	50	DHAA	
NC(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1	371482	CUXTYQZESAYTGP-UHFFFAOYSA-N	305.337	3.583	0	50	DHAA	
CCCN1C(=O)c2ccc(-c3nc4ccccc4s3)cc2C1=O	461050	BZRSFBQDSZXZGJ-UHFFFAOYSA-N	322.389	3.969	0	50	DHAA	
COC(=O)c1c(NC(=O)c2csc(C)c2)sc(C)c1C	1053392	OYUZNEOWUQVCRR-UHFFFAOYSA-N	309.412	3.774	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1Cl	1067033	DIDWHNTWDJIBKF-UHFFFAOYSA-N	319.744	3.526	0	50	DHAA	
CCOC(=O)N[C@@H](c1cccc(Cl)c1)[C@@H]1CCCCC1=O	1394514	RTBLIWRWSBQCLP-HIFRSBDPSA-N	309.793	3.887	0	50	DHAA	
FC(F)(F)c1cc(Cl)ccc1I	2584359	DRMQJFVDZWIKTE-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
Cc1ccc(NS(=O)(=O)c2ccccc2)c2c1CC(C)(C)O2	3997669	XZCATKHLALMKMP-UHFFFAOYSA-N	317.410	3.509	0	50	DHAA	
COc1cccc(NC(=O)c2cc(Br)ccc2F)c1	4541919	RVZQJLOOWDVZAQ-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O	4695941	AFOCPTNORZQPOT-LQGZHCLWSA-N	311.790	3.880	0	50	DHAA	
CN(C)CCOC(=O)Nc1cc(Cl)c(Cl)cc1Cl	4774199	TZPXKNPXXIMINY-UHFFFAOYSA-N	311.596	3.757	0	50	DHAA	
C[C@@H](O)CNCc1ccc(-c2cc(Cl)ccc2Cl)o1	4942874	TUKUPVBGGWDOSX-SECBINFHSA-N	300.185	3.724	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)N[C@H](C)c3ccncc3)cc2C1	5636378	FBJIPQWKOBVVEI-VXGBXAGGSA-N	300.427	3.759	0	50	DHAA	
CCSc1nnc(NC(=O)c2ccc(F)cc2Cl)s1	6232392	AAAVWUSVWRFXJI-UHFFFAOYSA-N	317.798	3.695	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C	13327051	ONJOIPMEEMFVFP-UHFFFAOYSA-N	322.408	3.792	0	50	DHAA	
Cc1cc(C(=O)NC2CCN(C)CC2)sc1-c1ccccc1	16602584	LGOYMLRIPOSQGD-UHFFFAOYSA-N	314.454	3.548	0	50	DHAA	
COc1ccccc1/C=C/CN1CCN(c2ccc(C)cc2)CC1	23280459	SNYAZJUFNRNZAB-FNORWQNLSA-N	322.452	3.839	0	50	DHAA	
Cc1cc(O)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1	40165615	OCKSKSHHKBDCFA-UHFFFAOYSA-N	311.238	3.568	0	50	DHAA	
Fc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1	55543365	VNBIZUOBPVROFD-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
CCCc1ncn(Cc2nc(-c3ccccc3Cl)oc2C)n1	67880027	KHQIHELYPPDODJ-UHFFFAOYSA-N	316.792	3.896	0	50	DHAA	
CC(=O)SCCCCCCCCCCCP(=O)(O)O	86029375	MXVVRUWOKVFAKY-UHFFFAOYSA-N	310.396	3.955	0	50	DHAA	
CC(C)n1nccc1NC(=O)NCCSC1CCCCC1	96163723	CTVCSHQFLFBWAH-UHFFFAOYSA-N	310.467	3.651	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCC[C@@H](c2ccncn2)C1	97785192	DDXKGJPIHCYXFL-GFCCVEGCSA-N	305.784	3.649	0	50	DHAA	
COc1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)c(OC)cc1Cl	101635440	WHHFFWXAHHEODY-DCAQKATOSA-N	309.793	3.732	0	50	DHAA	
C[C@@H](C(=O)N(C)Cc1ccc(Cl)s1)[C@H](N)c1ccccc1	130223671	OVVXCPMYEKRURL-ABAIWWIYSA-N	322.861	3.696	0	50	DHAA	
CO[C@H](C)c1noc(CN2CCC[C@@H]2CC2CCCCC2)n1	175137703	CUPFNUOVBVZQBI-UKRRQHHQSA-N	307.438	3.712	0	50	DHAA	
CCOc1cc(C)c(CN2C[C@@H]3CN(C)C[C@@H]3C2)cc1C(C)C	215232310	HNEOOTVNGMHBQL-HDICACEKSA-N	316.489	3.511	0	50	DHAA	
CC(C)c1nccc(CN(C)Cc2cc3cc(F)ccc3[nH]2)n1	216118100	YUXWZSKRPHYBGI-UHFFFAOYSA-N	312.392	3.852	0	50	DHAA	
Cc1ccc2cc(CNCCCc3c(C)noc3C)ccc2n1	225464555	GJLNQGJJJPHQMB-UHFFFAOYSA-N	309.413	3.870	0	50	DHAA	
Cc1ccccc1NC(=O)[C@H](C)N1CC[C@H]2CCCC[C@H]2C1	248006603	WBLURPAGRKIDKQ-BBWFWOEESA-N	300.446	3.834	0	50	DHAA	
COc1ccc([C@H](CN(C)C)NCc2cccc3[nH]ccc23)cc1	253416466	DYRGCLYFOIKTER-FQEVSTJZSA-N	323.440	3.569	0	50	DHAA	
CC1(C)CC(CC(=O)N2CCO[C@@H](c3ccccc3F)C2)C1	339809775	VFTXBSOPWZBINZ-MRXNPFEDSA-N	305.393	3.552	0	50	DHAA	
CCCCCCNC(=O)N1CCCN(c2ccc(F)cc2)CC1	426555500	JPRINRLCLBMSMP-UHFFFAOYSA-N	321.440	3.628	0	50	DHAA	
CC(=O)Nc1ccc(Cl)c(C(=O)Oc2ccc(F)cc2C)c1	755127119	YTBNTGHNJLZGLT-UHFFFAOYSA-N	321.735	3.965	0	50	DHAA	
Cc1cnc(Cl)cc1C(=O)N1CC[C@H](c2ccccc2)C1	1262480876	YVCGQKMPMQNGFN-AWEZNQCLSA-N	300.789	3.673	0	50	DHAA	
CCc1ncoc1C(=O)N(CC)c1nc2ccccc2s1	1354131410	REGQBSIDOSMGMA-UHFFFAOYSA-N	301.371	3.513	0	50	DHAA	
Cc1nc(N(C)Cc2[nH]c3ccccc3c2C)c2[nH]ccc2n1	1857694254	HRMHIJMGXCFFTC-UHFFFAOYSA-N	305.385	3.692	0	50	DHAA	
CCCC[C@@H]1CN(Cc2cccnc2OC)C[C@H](C(C)C)O1	1875241050	NEDALLXRIRPLOI-IAGOWNOFSA-N	306.450	3.506	0	50	DHAA	
Cc1cc(C(=O)OCCO[C@@H]2CCCC[C@H]2C)n(C(C)(C)C)n1	1875357525	KPDIAIPEPSLREG-CZUORRHYSA-N	322.449	3.699	0	50	DHAA	
CC(C)c1c(C(=O)N[C@H]2C[C@]2(C)C2(C)CC2)nc2n1CCCC2	1875357714	UAQVPZQVJXEBPM-DJJJIMSYSA-N	315.461	3.651	0	50	DHAA	
O=C(Nc1cccc(-c2cccnc2)c1)[C@H]1C[C@H]2[C@@H](C1)C2(F)F	2325782297	LOYMMEIZXLQOLU-MKZZRHPPSA-N	314.335	3.978	0	50	DHAA	
O[C@@H](CN=c1c(F)c[nH]cc1Cl)c1ccc2ccccc2c1	2325855077	HAVYGTLLMTYZRA-INIZCTEOSA-N	316.763	3.595	0	50	DHAA	
Cc1nn(-c2ccccc2)c2sc(C(=O)NCC(C)C)cc12	67110	BKXWPDCSHJABOP-UHFFFAOYSA-N	313.426	3.781	0	50	DHAA	
O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCO2	436830	CFDAAPKYPSCBIE-UHFFFAOYSA-N	324.361	3.791	0	50	DHAA	
CCSc1nc2ccccc2n1CC(=O)Nc1ccccc1	452861	FESWCCLUBIUVJK-UHFFFAOYSA-N	311.410	3.787	0	50	DHAA	
O=C(OCCN1CCCCC1)C1(c2ccccc2)CCCC1	3614316	LFNQZZQYEWWBGO-UHFFFAOYSA-N	301.430	3.528	0	50	DHAA	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc2nccnc2c1	4744760	ADPKAOPUNVULGG-GFCCVEGCSA-N	321.355	3.750	0	50	DHAA	
O=C1CC(c2cccnc2)=NN1c1ccc(Cl)cc1Cl	5344512	GZIBEOWLEWTUAY-UHFFFAOYSA-N	306.152	3.529	0	50	DHAA	
COc1cccc(OC)c1OCc1nc2ccccc2nc1C	12372675	SPFOCHMJZWUBHJ-UHFFFAOYSA-N	310.353	3.534	0	50	DHAA	
CCCCNC(=O)c1cccc(NC(=O)c2ccccc2F)c1	12404423	QYHZFPXGOBRQAD-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
Cc1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)nc1	13744742	WWKPCESRHFYTPJ-UHFFFAOYSA-N	304.777	3.678	0	50	DHAA	
Cc1cccc(CN(C)[C@H]2CCCN(CCc3ccccc3)C2)n1	20211569	XSDLPCVAJKZGJK-NRFANRHFSA-N	323.484	3.529	0	50	DHAA	
Cc1cc(N[C@H](CO)c2ccccc2)nc(-c2ccccc2)n1	65421487	VEMONQPNXSPSJV-QGZVFWFLSA-N	305.381	3.598	0	50	DHAA	
Cc1ccccc1-c1nc(CN2CCC[C@H](CCN)C2)c(C)o1	67654481	OXBFYQSJTCHJGS-MRXNPFEDSA-N	313.445	3.519	0	50	DHAA	
CSc1ccccc1NC(=O)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	96141015	JTAQWNRZIZZRSE-KPWCQOOUSA-N	302.443	3.918	0	50	DHAA	
Oc1cccc(CN2CCn3cccc3[C@@H]2c2ccccc2)c1	158692780	VFTXZTDLGWZPRD-FQEVSTJZSA-N	304.393	3.799	0	50	DHAA	
CCn1ccc2c(CN(C)Cc3nc(C4CC4)no3)cccc21	215348493	SLSSRNNTDIRZJI-UHFFFAOYSA-N	310.401	3.554	0	50	DHAA	
Cc1csc(-c2noc(Cc3csc(C(C)C)n3)n2)n1	225594322	KMNKYEJPHBFDLL-UHFFFAOYSA-N	306.416	3.672	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2C1	239025562	BTTQZUYLTAOLGJ-UTLUCORTSA-N	312.196	3.919	0	50	DHAA	
Fc1ccc(Cc2nc(-c3ccc(F)cc3Cl)no2)nc1	241383246	MTQRUGUVWDVJBC-UHFFFAOYSA-N	307.687	3.654	0	50	DHAA	
Cc1nc(C[C@@H]2CCCN(Cc3ccc([C@@H]4C[C@H]4C)o3)C2)no1	245557449	JZLDBZJEIAQDEB-IVMMDQJWSA-N	315.417	3.549	0	50	DHAA	
Cc1ncccc1NS(=O)(=O)c1ccc(C(C)(C)C)s1	269639176	QZVKBEODCWKVRG-UHFFFAOYSA-N	310.444	3.550	0	50	DHAA	
CC[C@@H]1CN(Cc2cccnc2)Cc2ccc(Cl)cc2O1	299787881	SQSQLWLYSJGGQS-MRXNPFEDSA-N	302.805	3.908	0	50	DHAA	
Cc1ccc(-c2nc(CCNC(=O)c3ccccc3F)co2)cc1	363376694	PASRCBAIXRZIOL-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
COc1ccc(Br)c(/C=C/C(=O)OC(C)(C)C)c1	406098961	JTESVGMLEGJBET-VMPITWQZSA-N	313.191	3.813	0	50	DHAA	
Fc1cc(C(F)(F)F)cc(F)c1I	669370999	LXWJUDSCZDEINE-UHFFFAOYSA-N	307.987	3.588	0	50	DHAA	
OCC[C@H](CN[C@@H]1CCC[C@H]1Cc1ccccn1)c1ccccc1	863983400	GYXDNUIXIDWRSI-QKNQBKEWSA-N	324.468	3.549	0	50	DHAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)c1cncn1C	952979602	OOXZKDMQPCKENX-UHFFFAOYSA-N	305.809	3.516	0	50	DHAA	
Cc1cc(C(=O)Nc2cc(Cl)ccc2N(C)C)cc(C)n1	952990744	YPTFLLJCRKTZLF-UHFFFAOYSA-N	303.793	3.670	0	50	DHAA	
CCCCN(Cc1cccnc1)C(=O)[C@H]1CCc2ccccc21	952991233	VGKWMBSNULBXAZ-IBGZPJMESA-N	308.425	3.940	0	50	DHAA	
O=C(CCC1CCCCCC1)N1CCC[C@H]1c1nccc(O)n1	1615548782	PCLISZKPSZYVJT-HNNXBMFYSA-N	317.433	3.596	0	50	DHAA	
C[C@@H](c1ccccc1)[C@@H](C)NC(=O)Nc1ccc2n[nH]cc2c1	1775996476	HXFSSTPCRVHTOI-CHWSQXEVSA-N	308.385	3.877	0	50	DHAA	
COc1ccc(-c2ccc([C@@H]3CNC(=O)C3)cc2)c2cccnc12	1875242716	YQUWSZQTISJPNY-HNNXBMFYSA-N	318.376	3.514	0	50	DHAA	
CCc1cnc(CNc2cccc(-c3ncc4n3CCCC4)c2)[nH]1	1875270118	NNXUYVNDKXETDX-UHFFFAOYSA-N	321.428	3.784	0	50	DHAA	
Cc1[nH]nc(Cl)c1CNCc1ccc(-c2ccsc2)nc1	2325859773	JZIOLJSQILLWME-UHFFFAOYSA-N	318.833	3.785	0	50	DHAA	
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N	16154	PCOBBVZJEWWZFR-UHFFFAOYSA-N	303.337	3.588	0	50	DHAA	biogenic,fda
C[C@@]1(O)c2ccccc2C(=O)N1CCc1cccc2ccccc12	87510	HTHRKJIVIQZAPP-OAQYLSRUSA-N	317.388	3.703	0	50	DHAA	
c1ccc(Cn2ncc3c(NC4CCCCC4)ncnc32)cc1	333108	RUMSZZNRQNBEQZ-UHFFFAOYSA-N	307.401	3.619	0	50	DHAA	
COc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1	462696	DLZQTYYJDUMRQJ-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccc(Cl)c(C)c2)s1	1064100	KQDZVKPTQSDEQG-UHFFFAOYSA-N	313.835	3.539	0	50	DHAA	
O=C(OCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F	2848561	WLPUFAZAMBXLPF-UHFFFAOYSA-N	302.198	3.739	0	50	DHAA	
Cc1ccc2c(CC(=O)Nc3ccc4c(c3)OCO4)coc2c1	3524879	SPFWXDOUHIMYRB-UHFFFAOYSA-N	309.321	3.651	0	50	DHAA	
COc1ccccc1-c1cc(C(=O)N2[C@@H](C)CCC[C@H]2C)no1	3908003	GKPIBQAWUVCPMZ-BETUJISGSA-N	314.385	3.753	0	50	DHAA	
COc1ccc(C(=O)c2ccccc2Br)cc1OC	9584566	BHZSOKWPEYSWAP-UHFFFAOYSA-N	321.170	3.697	0	50	DHAA	
O=C(NCCCN1CCCC1)c1cc2c(ccc3ccccc32)o1	10450164	QUUNQBKJPBSWHO-UHFFFAOYSA-N	322.408	3.802	0	50	DHAA	
O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2cccnc2)C1	11820888	HPFRLKJJQHOFSX-INIZCTEOSA-N	314.816	3.830	0	50	DHAA	
C[C@H]1CN(Cc2ccc(O)c(Cl)c2)Cc2ccccc2O1	12245280	XVVFEUIEIBAOOL-LBPRGKRZSA-N	303.789	3.829	0	50	DHAA	
CC(C)N1CCC[C@H](CCNC(=O)c2ccc(Cl)s2)C1	67894727	KOYYYOBONNSJKT-GFCCVEGCSA-N	314.882	3.642	0	50	DHAA	
Cc1c(CN2CCc3[nH]cnc3[C@@H]2C2CC2)[nH]c2ccc(F)cc12	71748199	WOCWAYOUHABOSK-IBGZPJMESA-N	324.403	3.848	0	50	DHAA	
Cc1nccn1-c1ccccc1CNc1ccc2cc[nH]c2n1	72145526	QXOHVTXAJOKUAN-UHFFFAOYSA-N	303.369	3.669	0	50	DHAA	
Cn1ccc2ccc(C(=O)N3CCC[C@@H]3c3nccs3)cc21	95521122	JJEFMPPPSULUBX-CQSZACIVSA-N	311.410	3.612	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]21	100083067	QVXFPTRAUYUMRH-AHCXZYCDSA-N	307.393	3.561	0	50	DHAA	
Cc1ccc(-c2cc(CN3CCC[C@H]3c3cnn(C)c3)on2)cc1	171412038	NSRKLUDBNXPBCA-IBGZPJMESA-N	322.412	3.721	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@H]1c1ccsc1	247864445	HZCNSHWYHFMTNK-LZWOXQAQSA-N	306.475	3.675	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)Cc1ccc(Cl)s1	253392276	KUPLIGBKGPYBIZ-GFCCVEGCSA-N	323.849	3.648	0	50	DHAA	
Cc1ccc(C(=O)N[C@@H](CC(=O)O)c2cccc(Cl)c2)s1	776675165	QHZHAKMQBSZZLL-LBPRGKRZSA-N	323.801	3.656	0	50	DHAA	
COc1ccc(Cl)cc1/C=C/c1nnc([C@H]2CCCOC2)o1	886046134	JOVWZFPXKDUCRM-NTYUQYKDSA-N	320.776	3.796	0	50	DHAA	
Cc1[nH]c2ccccc2c1CC(=O)Nc1cccnc1C1CC1	1355166178	ZMWUZUQMDINJNR-UHFFFAOYSA-N	305.381	3.930	0	50	DHAA	
O=C(NCc1ccccc1F)c1ccc(Nc2cccnc2)cc1	1463685164	QASXUQNABVVLKG-UHFFFAOYSA-N	321.355	3.894	0	50	DHAA	
CCc1c(C)noc1NC(=O)c1ccc(CCC(C)(C)O)cc1	1529105236	ZDCRLJLXXWRLOD-UHFFFAOYSA-N	316.401	3.501	0	50	DHAA	
Cc1ccncc1C(=O)N1C[C@H](C(C)C)O[C@H](c2ccccc2)C1	1529117839	AQEXPDYLOZUBGC-MOPGFXCFSA-N	324.424	3.628	0	50	DHAA	
CCc1cc(CN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)on1	1529195072	FPUJZLDWCWKXIX-RBUKOAKNSA-N	312.413	3.589	0	50	DHAA	
COc1ccc(OC)c(/C=C/C(=O)Oc2c(C)cccc2C)c1	129552	DDPHKAHBNXZGAI-DHZHZOJOSA-N	312.365	3.939	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1	275343	XLQRKSSBHMTBMA-UHFFFAOYSA-N	304.733	3.771	0	50	DHAA	
CCCCC(=O)Nc1sc(C(C)=O)c(C)c1C(=O)OCC	1940315	BTRAWSXBNVEVIY-UHFFFAOYSA-N	311.403	3.565	0	50	DHAA	
O=C(O)c1ccccc1C(=O)O[C@@H](c1ccccc1)C(F)(F)F	2046415	SQHLLFOWMYBRLG-ZDUSSCGKSA-N	324.254	3.845	0	50	DHAA	
O=C(Nc1c(F)c(F)c(F)c(F)c1F)NC1CCCCC1	2821354	PPYAPWIGPKXOQI-UHFFFAOYSA-N	308.250	3.836	0	50	DHAA	
O=C(NCCOc1ccccc1)c1ccccc1C(F)(F)F	4977052	YOEGCTQSPKIFTM-UHFFFAOYSA-N	309.287	3.514	0	50	DHAA	
Cc1cc(C)n(C[C@H](O)COc2ccc(-c3ccccc3)cc2)n1	5043744	NLDGOKNSVVLYMQ-IBGZPJMESA-N	322.408	3.607	0	50	DHAA	
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(C)c1	5139394	IZHHSJHVOYVIRH-UHFFFAOYSA-N	311.381	3.770	0	50	DHAA	
CC(=O)c1ccc(NC(=O)C[C@H](C)n2nc(C)c(C)c2C)cc1	8714323	DUOCQFGJYDZSJH-NSHDSACASA-N	313.401	3.601	0	50	DHAA	
Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCO4)c2n1	13324234	ZEQPHYOQXZPHPX-UHFFFAOYSA-N	306.321	3.524	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1	16602669	WJDDBURLCBIBHC-MRXNPFEDSA-N	311.381	3.647	0	50	DHAA	
COc1ccc(-c2nccn2C2Cc3ccccc3C2)c(OC)c1	71422290	ZSSNOLUKFAGCIR-UHFFFAOYSA-N	320.392	3.907	0	50	DHAA	
Clc1ccc([C@@H]2CN(c3cc(C4CC4)ncn3)CCO2)cc1	71749688	IDFSXTCMNHICKW-INIZCTEOSA-N	315.804	3.585	0	50	DHAA	
Cc1ccc(F)cc1CNc1nc(C(C)C)nc2c1cnn2C	72163806	MTAYNGOJRNMDCL-UHFFFAOYSA-N	313.380	3.546	0	50	DHAA	
CCOc1ncccc1C(=O)N1CCCCC[C@@H]1c1ccco1	76509918	BZYVPAAFVKFYID-OAHLLOKOSA-N	314.385	3.831	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCCc2ncc[nH]2)C1	91381141	OQEKVNLYEJYLSY-SFHVURJKSA-N	303.450	3.717	0	50	DHAA	
Cc1nccc(CNC(=O)[C@@H](CC2CCCCC2)C(C)C)n1	115037747	HHLJOJUOTOWSGS-KRWDZBQOSA-N	303.450	3.644	0	50	DHAA	
COc1ccccc1C1=NN(C(C)=O)[C@@H](c2ccc(F)cc2)C1	170625894	OGMXUKJKLWAVSK-QGZVFWFLSA-N	312.344	3.532	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1C(=O)C[C@H](N)c1ccccc1	225444156	WEABRRZHMVYCHS-RBUKOAKNSA-N	308.425	3.749	0	50	DHAA	
FC(F)(F)C1(CNc2nnc(-c3ccon3)s2)CCCC1	624708102	VRIITSBDFHBWGV-UHFFFAOYSA-N	318.324	3.728	0	50	DHAA	
C[C@H](CC(=O)c1cccc(-c2ccc3c(c2)CCCO3)c1)C(=O)O	657206261	GBQOLHWAFPIALC-CYBMUJFWSA-N	324.376	3.972	0	50	DHAA	
C[C@H]1C[C@@H](c2cccnc2)N(C(=O)[C@@H]2C[C@]2(C)c2ccccc2)C1	879468643	XTEIPUCWEKHNSQ-LDBRAYGESA-N	320.436	3.969	0	50	DHAA	
CCN(Cc1cccs1)C(=O)NCc1cnc(Cl)s1	923694962	KFIRLEQGEWZEIP-UHFFFAOYSA-N	315.851	3.590	0	50	DHAA	
CC(C)n1ncc2c1[C@H](Nc1ncnc3sccc13)CCC2	1342613141	BAWJPXGSXIHHPL-CYBMUJFWSA-N	313.430	3.958	0	50	DHAA	
Nc1ncc(-c2cc(OC(F)(F)F)ccc2O)cc1Cl	1772809827	GAPAWTLSCQNEOH-UHFFFAOYSA-N	304.655	3.588	0	50	DHAA	
CCOC(=O)[C@]1(CC)C[C@@H]2CC[C@H]1N2Cc1ccc(Cl)o1	1857676397	RYBXUBPZNIEDBN-NORZTCDRSA-N	311.809	3.629	0	50	DHAA	
Cc1noc(C(C)(C)CNCc2ccc3sccc3c2)n1	2325798456	ODOLONGJWCGDPX-UHFFFAOYSA-N	301.415	3.660	0	50	DHAA	
CN(C)c1ccc(C(=O)Nc2ccccc2Br)cc1	31660	IDOWTVUOCPGLOL-UHFFFAOYSA-N	319.202	3.767	0	50	DHAA	
CC(C)(C)Oc1ncc(Br)c(OC(C)(C)C)n1	334065	MAWUVEDTRZARNC-UHFFFAOYSA-N	303.200	3.594	0	50	DHAA	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2c(Cl)cccc2Cl)C1	466370	SWYHNUDAXBVVDN-UWVGGRQHSA-N	322.257	3.660	0	50	DHAA	
C[C@@H](CC(=O)Nc1nnc(C(C)(C)C)s1)c1ccccc1	860343	FXVNHEXAHBWVSB-NSHDSACASA-N	303.431	3.968	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(Br)c(Cl)c2)no1	1055047	PJSLFQKPJPVJMF-UHFFFAOYSA-N	315.554	3.651	0	50	DHAA	
CC[C@@H](C)NCCCCOc1ccc(Br)cc1	2823726	MASXUXOPBHEMES-GFCCVEGCSA-N	300.240	3.996	0	50	DHAA	
CCC[C@@H](Cc1ccccc1)C(=O)OCC(C)(C)CN(C)C	2998542	FZHTXISFMCZHLX-KRWDZBQOSA-N	305.462	3.776	0	50	DHAA	
CNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	5073316	HMVSNDRBFVZJAK-UHFFFAOYSA-N	322.452	3.501	0	50	DHAA	
Cc1ccc2cccc(NC(=O)COc3ccccc3C)c2n1	6701986	DQYXZAKJQQUQSM-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
O=C1C[C@H](/C=C/c2ccccc2)Cc2nc(N3CCCC3)ncc21	9048070	XUXWBCPXNDCZOO-ROJDOSBLSA-N	319.408	3.535	0	50	DHAA	
FC(F)Oc1cc(Br)cc(Br)c1	15444648	SZRPGGXNTIUCCQ-UHFFFAOYSA-N	301.912	3.813	0	50	DHAA	
Cc1nc(C)c(C(=O)N2CCO[C@@H](CC3CCCCC3)C2)s1	19299775	KGMVZKWJTCJPOK-HNNXBMFYSA-N	322.474	3.571	0	50	DHAA	
c1ccc2cc(CN3CCN(Cc4ccncc4)CC3)ccc2c1	19364142	PFWINLNXGKNRPN-UHFFFAOYSA-N	317.436	3.553	0	50	DHAA	
CCCC(=O)Nc1ccc(Nc2cc(C)nc(NCC)n2)cc1	35477272	SSHIFERMNUZHQD-UHFFFAOYSA-N	313.405	3.699	0	50	DHAA	
Clc1cccc(-c2noc(-c3ccc(-c4cn[nH]c4)nc3)n2)c1	72145307	XKUVGRJNNSILCI-UHFFFAOYSA-N	323.743	3.842	0	50	DHAA	
CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@H](F)c1ccccc1	72435825	CHFVVVZGEYQPJJ-GOSISDBHSA-N	323.371	3.542	0	50	DHAA	
Cc1ccc(NC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc1	97680008	YLPUJQZXSNJLHZ-UHFFFAOYSA-N	310.401	3.630	0	50	DHAA	
c1ccc(C2(c3ccccc3)[C@@H]3CCC[C@]32N2CCOCC2)cc1	108531211	ZAGFOAXVNHNHOL-RTWAWAEBSA-N	319.448	3.857	0	50	DHAA	
O=C(c1cc2cc(Br)ccc2[nH]1)N1C[C@H]2CC[C@H]1C2	119411946	UDEOUVHYJHCACQ-CABZTGNLSA-N	319.202	3.555	0	50	DHAA	
CCc1cccc(CC(=O)Nc2ccc(-c3nc(C)n[nH]3)cc2)c1	120254297	WEBGPRRISDSLNT-UHFFFAOYSA-N	320.396	3.524	0	50	DHAA	
CN(Cc1nnc(-c2cc3c(s2)CCCC3)o1)CC1CC1	121056725	UGLJHUOGBLTSPT-UHFFFAOYSA-N	303.431	3.519	0	50	DHAA	
C[C@@H](N[C@@H]1CCCC[C@H]1O)c1cc(Br)ccc1F	170084554	LWMHWEMSCWUKSY-OWYVNGRQSA-N	316.214	3.542	0	50	DHAA	
Cc1cnccc1NC(=O)N(Cc1c(F)cccc1F)C1CC1	252495217	ONVPGRSHYKLFHP-UHFFFAOYSA-N	317.339	3.865	0	50	DHAA	
CCC/C=C(/CC)[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21	254814253	DMZJJDDAKLEIIG-VIMDQOKKSA-N	312.413	3.944	0	50	DHAA	
COc1cc(C)c(NC(=O)c2c(F)cccc2OC)cc1F	358539073	BKAOFWCSPNPMRJ-UHFFFAOYSA-N	307.296	3.543	0	50	DHAA	
Cc1cc(C(=O)N2CCC(OCC3CC3)CC2)ccc1Cl	361342834	RDXXFMSWFXYKJO-UHFFFAOYSA-N	307.821	3.680	0	50	DHAA	
COCCC1CCN(C(=O)N[C@@H](C)c2ccccc2Cl)CC1	426522864	JGTYCZSMKALDNB-ZDUSSCGKSA-N	324.852	3.859	0	50	DHAA	
CO[C@H]1CC[C@@]2(OC)CCN(Cc3ccc(SC)cc3)[C@H]2C1	426693930	YMUAUTBTFBRYRJ-RYQLBKOJSA-N	321.486	3.567	0	50	DHAA	
C[C@]1(NC(=O)c2ccc3nc(C(F)(F)F)cn3c2)CC=CCC1	458336449	MCYSYXYLQGPQTO-HNNXBMFYSA-N	323.318	3.582	0	50	DHAA	
CC(C)Cc1ccc(CN2CCN(c3cccnc3)CC2)s1	821459857	LKYPUGMGWXRIIN-UHFFFAOYSA-N	315.486	3.664	0	50	DHAA	
C[C@H](NC(=O)N[C@@H](C)C1CCC(F)(F)CC1)c1nccs1	888094009	VAHXRYWRERPZEE-UWVGGRQHSA-N	317.405	3.717	0	50	DHAA	
Cc1c(N[C@H](c2ccccn2)C2CC2)cnn1C1CCOCC1	903177285	JXSPAYIWYFBCHT-SFHVURJKSA-N	312.417	3.501	0	50	DHAA	
C=CC(=O)N[C@H]1c2ccccc2N(C(=O)OC(C)(C)C)C1(C)C	1336682811	WWMOPGNGEGJGJK-HNNXBMFYSA-N	316.401	3.564	0	50	DHAA	
CCCCSCc1cc(C(=O)Nc2nccn2C)oc1C	1506397091	MYGILYDKZYGAOK-UHFFFAOYSA-N	307.419	3.607	0	50	DHAA	
CCN(C)c1ccnc(NCC2(c3ccccc3)CCCC2)n1	1529133113	BZGXJCINVJJMEF-UHFFFAOYSA-N	310.445	3.857	0	50	DHAA	
OC[C@@H]1C[N@]1C(c1ccccc1)(c1ccccc1)c1ccccc1	1857775844	YAFYNSAZZKZZSR-GMAHTHKFSA-N	315.416	3.655	0	50	DHAA	
C[C@H](Oc1ccc(Cl)nc1)c1nc(Cc2cccs2)no1	1875259384	DYOPQOQEQGMHNM-VIFPVBQESA-N	321.789	3.910	0	50	DHAA	
CC[C@@H](NCC(=O)N(C)Cc1ccccc1C)C1CCCCC1	2325841671	COQQZARDFBJODM-LJQANCHMSA-N	316.489	3.902	0	50	DHAA	
CC(C)COc1ccccc1CNC(=O)[C@@H]1C[C@H]2CCC[C@@H]21	2325875348	OLVIUCMSSQVSNC-HYVNUMGLSA-N	301.430	3.774	0	50	DHAA	
Cc1oc2ccccc2c1CNC(=O)NCc1cccs1	131481	UITFWLJMEZPXOF-UHFFFAOYSA-N	300.383	3.802	0	50	DHAA	in-vitro
O=C1c2ccccc2C[C@]12O[C@@H]2c1ccc(Br)cc1	163803	NQZFTSFFBARDLY-CVEARBPZSA-N	315.166	3.698	0	50	DHAA	
O=C1c2ccccc2C(=O)N1CNc1ccc(Cl)cc1Cl	191450	AVNNURNXCAFNEB-UHFFFAOYSA-N	321.163	3.659	0	50	DHAA	
NC(=O)c1sc2nc(C3CC3)cc(-c3ccccc3)c2c1N	457529	KCJZDAVRITZNNV-UHFFFAOYSA-N	309.394	3.522	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(OC)cc2OC)c(C)c1	611400	UVBIRRIEPPJXOQ-UHFFFAOYSA-N	316.357	3.665	0	50	DHAA	
Cc1ccsc1-c1nnc(NC(=O)c2cccs2)s1	618340	AXJMXOWHTOXUET-UHFFFAOYSA-N	307.425	3.889	0	50	DHAA	
O=C1c2ccccc2[C@](O)(c2ccccc2)N1c1ccccc1	2044545	WKWXXBAPHABXEQ-HXUWFJFHSA-N	301.345	3.540	0	50	DHAA	
CC[C@H]1CCCCN1C1CCN(CCc2ccccc2)CC1	2465913	MSXPFGURNNALCW-IBGZPJMESA-N	300.490	3.958	0	50	DHAA	
CC(C)OC(=O)C(NC(=O)c1ccccc1)=C1CCCCC1	2983170	AFNRBEUNLSPZJF-UHFFFAOYSA-N	301.386	3.586	0	50	DHAA	
CCCC(=O)Nc1cc(C)c(O)c(-c2nc3ncccc3o2)c1	7505087	QCBJBCRFICQFKC-UHFFFAOYSA-N	311.341	3.642	0	50	DHAA	
Cc1ccccc1CC[C@H]1CCCN(C(=O)C2CCOCC2)C1	11879490	XOAHGMLCAOWPIH-QGZVFWFLSA-N	315.457	3.593	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1	14387206	IOZHLBFWEOIWHH-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
CCCC(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1	15077877	FGINJRNPHHZSLV-INIZCTEOSA-N	311.429	3.802	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)sc1-c1ccccc1	16605295	GNPCOOLKXRMNNO-KBPBESRZSA-N	315.438	3.973	0	50	DHAA	
Cc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCCC2)cc1	28292032	FBGONEOAMHOCKW-HXUWFJFHSA-N	322.452	3.952	0	50	DHAA	
CCOc1ccccc1N1CCN(Cc2cccc(F)c2)CC1	55543702	RLQIZCKHNRVVHB-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)Cc1c(C)nn(C)c1Cl	65499979	XHKKXMBFJJCALY-GFCCVEGCSA-N	307.825	3.584	0	50	DHAA	
Cc1nn(C)c2nc(N3CCCC[C@@H]3c3nccs3)sc12	95518951	UMOVCOXEIDONPZ-SNVBAGLBSA-N	319.459	3.526	0	50	DHAA	
C[C@]1(C2CC2)CC(=O)N(Cc2cc(F)ccc2C(F)(F)F)C1	95526290	MLBVXMAPRTWQGA-HNNXBMFYSA-N	315.310	3.993	0	50	DHAA	
CC(C)(C)OC(=O)NCCNCc1ccc(Cl)cc1Cl	95704811	LEECOBDSVZVCCJ-UHFFFAOYSA-N	319.232	3.608	0	50	DHAA	
CN(Cc1ccco1)N1C(=O)[C@@H](c2ccccc2)c2ccccc21	101173480	BDEGLJSMAXWZSQ-IBGZPJMESA-N	318.376	3.805	0	50	DHAA	
O=C1CCCN1c1cccc(-c2csc([C@@H]3CCCO3)n2)c1	136492847	JFHOTBKEWLLJAN-HNNXBMFYSA-N	314.410	3.788	0	50	DHAA	
Cc1nc(C[S@@](=O)Cc2c(F)cccc2Cl)oc1C	170593972	VOSRTKHVJWGDBC-IBGZPJMESA-N	301.770	3.533	0	50	DHAA	
CC[C@@H](NC(=O)C1(c2ccc(OC)cc2)CC1)c1cc(C)ccn1	223861934	QQOLNYHFVQSFHQ-QGZVFWFLSA-N	324.424	3.698	0	50	DHAA	
CCc1cccc(CN2CCC(NC(=O)c3ccccc3)CC2)c1	252527665	DCQSDGVBVFUDTP-UHFFFAOYSA-N	322.452	3.643	0	50	DHAA	
C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(C(=O)O)=CC[C@H]12	257346547	PMVFYJLNDAMKPJ-XVSWOPEYSA-N	316.441	3.931	0	50	DHAA	
Fc1c(OC(F)F)ccc(Br)c1Br	263624326	PIXXTMZJCRSFON-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
C[C@H](NC[C@@H](CCO)c1ccccc1)[C@@H]1C[C@H]1c1cccs1	417302629	CPBKSYWPRUHUHV-XOYOTBSWSA-N	315.482	3.996	0	50	DHAA	
Cc1[nH]nc(C(C)C)c1-c1ccc([C@H](C)N2CCOCC2)cc1	426529263	KEYYTGWRJRVJJP-HNNXBMFYSA-N	313.445	3.902	0	50	DHAA	
CN1C(=O)N([C@H]2C[C@H]2C2CCCCC2)C(=O)C12CCCCC2	431351432	ABXJXZUKHGVYQR-GJZGRUSLSA-N	304.434	3.552	0	50	DHAA	
C[C@H](c1ccccc1)[C@H](O)CN1CCC[C@H]1c1ccc(O)cc1	649363973	KNIHCVIOCHPPAE-UIAACRFSSA-N	311.425	3.694	0	50	DHAA	
Cc1ncn(CCN[C@H](C)CCSc2ccc(F)cc2)c1C	821164266	KLVLCEZSWXERHB-CYBMUJFWSA-N	321.465	3.800	0	50	DHAA	
C[C@@H](c1cccs1)N(C)Cc1cc(C(N)=O)oc1C(C)(C)C	1529158478	FADHTVMZXKHALQ-NSHDSACASA-N	320.458	3.931	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)Nc3ccc(Cl)cc3)C[C@@H]21	1704299874	MUSPIEDLKBXPDB-ISTRZQFTSA-N	322.836	3.745	0	50	DHAA	
c1ccc2c3c([nH]c2c1)[C@@H](NCc1ccn2ccnc2c1)CCC3	1775991063	DHRCCDSBUOHQOJ-SFHVURJKSA-N	316.408	3.983	0	50	DHAA	
Cn1c(N2CC[C@H](C(F)(F)F)C3(CCC3)C2)nc2cnccc21	1875269368	FGINTBTXIPPPIP-ZDUSSCGKSA-N	324.350	3.527	0	50	DHAA	
O=C(O[C@@H]1COC[C@H]1CC1CC1)c1cccc(-c2ccncc2)c1	1875339426	JESHJESKUCIZKX-RTBURBONSA-N	323.392	3.721	0	50	DHAA	
Cc1[nH]nc2ncc(CN[C@H](C)c3ccc4ccn(C)c4c3)cc12	2325788606	RKHJSUBKNPULGG-GFCCVEGCSA-N	319.412	3.609	0	50	DHAA	
Cc1cnn(-c2ccc(-c3cncc4c3CCCC4=O)cc2)c1	2325854494	GSSMNTJMFMCGLO-UHFFFAOYSA-N	303.365	3.762	0	50	DHAA	
COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1	860	RPYWXZCFYPVCNQ-RVDMUPIBSA-N	308.381	3.765	0	50	DHAA	investigational
Cc1cc(OC[C@@H](O)CN2CCCCCC2)ccc1C(C)C	438894	CDTVLVPRUAHJGR-KRWDZBQOSA-N	305.462	3.734	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2cc3ccccc3o2)cc1	450682	KTHHUDJJEILCAR-UHFFFAOYSA-N	310.378	3.868	0	50	DHAA	
CCC(CC)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1	617423	PZJKBFISMLTFIS-UHFFFAOYSA-N	319.430	3.632	0	50	DHAA	
Cc1scc(C(=O)NC2=NCCS2)c1-c1ccccc1	1052341	DPVYSWRAVHIHGK-UHFFFAOYSA-N	302.424	3.556	0	50	DHAA	
COc1ccccc1CCNC(=O)c1csc2c1CCCC2	1054536	UGQKFKDMYSXKJT-UHFFFAOYSA-N	315.438	3.608	0	50	DHAA	
Cc1ccc(C)c(-c2nc(NC(=O)CCC(=O)O)sc2C)c1	2785434	YNOOSPFCHJRKGK-UHFFFAOYSA-N	318.398	3.539	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)Cc1ccc(C)cc1	4740563	DJVNEXPCAWUMGD-UHFFFAOYSA-N	324.424	3.706	0	50	DHAA	
COc1cccc(-c2noc(COc3ccccc3Cl)n2)c1	4855186	VLNXHPHZKXZXMB-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
CCc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(=O)[nH]c32)cc1	12413466	LSNYYSPRZHXAKT-UHFFFAOYSA-N	321.302	3.603	0	50	DHAA	
CC[C@@H]1CN(Cc2cccc(C)n2)Cc2cc(OC)ccc2O1	12511044	IPFUVCZLJNVMBQ-QGZVFWFLSA-N	312.413	3.572	0	50	DHAA	
CCCCNC(=O)c1c(-c2c(F)cccc2Cl)noc1C	13330324	WKWJPROSAWCKKY-UHFFFAOYSA-N	310.756	3.972	0	50	DHAA	
Cc1ccccc1CS(=O)(=O)NCCC1CCCCCC1	13632455	HOYGVRGDBCLZNC-UHFFFAOYSA-N	309.475	3.775	0	50	DHAA	
COc1cc2ccccc2cc1C(=O)OCCN(C)C(C)(C)C	22216126	COTHFJRJBFBCRX-UHFFFAOYSA-N	315.413	3.736	0	50	DHAA	
Cc1noc(-c2ccccc2NC(=O)c2cccc(Cl)c2)n1	22458456	UDOHKNASHLPGIK-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
CSCC[C@@H](CO)n1ccnc1-c1oc2ccccc2c1C	71748369	ZJCIZPIQFWUPGU-ZDUSSCGKSA-N	316.426	3.891	0	50	DHAA	
O=C(c1ccc([C@H]2CCCNC2)cc1)N1CCC2(CCCC2)C1	95365323	MGBHEYCVISSFNP-SFHVURJKSA-N	312.457	3.560	0	50	DHAA	
Cc1nc(C(=O)N(Cc2ccncc2)C2CCCCC2)cs1	96149654	XRSBHMWWLZABCC-UHFFFAOYSA-N	315.442	3.822	0	50	DHAA	
c1ccc(Nc2nc(N[C@@H]3C[C@@H]4CC[C@@H]3C4)c3nc[nH]c3n2)cc1	100016034	SLLSODGWHDUMRG-YRGRVCCFSA-N	320.400	3.697	0	50	DHAA	in-vitro
C[C@H](C(=O)N(C)Cc1ccc(Cl)s1)[C@@H](N)c1ccccc1	130223860	OVVXCPMYEKRURL-XHDPSFHLSA-N	322.861	3.696	0	50	DHAA	
O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)C1CCCCC1	169755498	BPSHEEPUDXRQAM-UHFFFAOYSA-N	324.428	3.800	0	50	DHAA	
Cc1ccc(-c2cc(CN3CCC[C@@H]3c3cnn(C)c3)on2)cc1	171412032	NSRKLUDBNXPBCA-LJQANCHMSA-N	322.412	3.721	0	50	DHAA	
Clc1ccc(CN2CCC[C@@H](OCc3ccccn3)C2)o1	215815892	GPGBMJNOZLWUSQ-CQSZACIVSA-N	306.793	3.509	0	50	DHAA	
c1cncc([C@H]2N[C@@H]3c4c(ccc5ccccc45)OC[C@H]3CO2)c1	221523725	CVTVSDQCGJDMLX-YSSFQJQWSA-N	318.376	3.603	0	50	DHAA	
Cc1csc(C(=O)N2CCCC[C@@H]2CCC(=O)O)c1Cl	235956111	XXIGUIAUHDNFCD-SNVBAGLBSA-N	315.822	3.569	0	50	DHAA	
C[C@H](c1cccc(Br)c1)N1CCN2CCCC[C@H]2C1	242242346	XUBABOMOGAUIIY-CJNGLKHVSA-N	323.278	3.680	0	50	DHAA	
O=C(NC[C@@H]1CCOC1)c1cccc(-c2ccc3cc[nH]c3c2)c1	299783515	ZWERZVYNINQEPI-AWEZNQCLSA-N	320.392	3.601	0	50	DHAA	
Cc1ccc(C(=O)NCCc2sc(C)nc2C)c(C(C)C)n1	448938715	TXDIJWUJIGPPCH-UHFFFAOYSA-N	317.458	3.559	0	50	DHAA	
Cc1cccc2c1OCC[C@H]2N[C@H]1CCCc2scnc21	623968699	KZSVHKGMOYLTDZ-KGLIPLIRSA-N	300.427	3.942	0	50	DHAA	
C[C@@H](Cc1nc(-c2ccc(C(F)F)nc2)no1)c1ccncc1	624653428	LSXJHBFXYWDIAD-JTQLQIEISA-N	316.311	3.810	0	50	DHAA	
CC[C@@H]1C[C@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O	630302915	LMDVHBXENVNPMM-SJKOYZFVSA-N	309.365	3.580	0	50	DHAA	
Cc1ccoc1C(=O)Nc1ccc(OC[C@@H]2CCCCO2)cc1	885939251	ZJNKCMOPFLFPSS-INIZCTEOSA-N	315.369	3.788	0	50	DHAA	
Cc1cccc(NC[C@@H](CC(=O)O)c2nc3ccccc3[nH]2)c1C	1772491149	SXWQFCIKBIESTH-CQSZACIVSA-N	323.396	3.850	0	50	DHAA	
C=CC(=O)N(Cc1ccc(Cl)o1)[C@@H]1CCCC12CCOCC2	1875382531	FLNUIUIKJODEGT-CQSZACIVSA-N	323.820	3.797	0	50	DHAA	
Cc1cnc(CNC(=O)c2cc3c(C)sc(C)c3s2)[nH]1	2325781193	VYMLEGFSADMZMW-UHFFFAOYSA-N	305.428	3.541	0	50	DHAA	
Cc1cc(-c2ccc(N3CC[C@H](O)C3)cc2)c2cnccc2c1	2325787187	IEWFZPXFEABBRZ-SFHVURJKSA-N	304.393	3.781	0	50	DHAA	
Cc1c([C@H](C)NC(=O)CCn2ccnc2C)oc2ccccc12	2325797241	DJIGVQAKPFKFFL-ZDUSSCGKSA-N	311.385	3.514	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1	89119	GOIRMFYSMBQYEW-UHFFFAOYSA-N	322.364	3.840	0	50	DHAA	
Cc1ccc(-n2nnnc2SCc2ccccc2F)cc1C	89839	ABTAJBGXZSOEKX-UHFFFAOYSA-N	314.389	3.711	0	50	DHAA	
Brc1ccc2ncnc(N3CCCCCC3)c2c1	140138	CDBYDOLVBWQPAP-UHFFFAOYSA-N	306.207	3.773	0	50	DHAA	
Cc1ccc(-c2noc(CSc3nc(C)cc(C)n3)n2)cc1	304212	DLUNPXILJUZJDG-UHFFFAOYSA-N	312.398	3.744	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	441879	XTUOLVARBBEJRJ-UHFFFAOYSA-N	317.772	3.698	0	50	DHAA	
COc1ccc(OCCn2c(C)c(C=O)c3ccccc32)cc1	555410	SQIBYSGCDRHPNV-UHFFFAOYSA-N	309.365	3.850	0	50	DHAA	
Cc1cc(CNC(=O)CCc2ccccc2)c2ccccc2n1	1423769	LBICNRVWTMSCJX-UHFFFAOYSA-N	304.393	3.792	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(C)(C)C)cc1)C(=O)O	2389806	NGWQIBYYDHXJJR-CQSZACIVSA-N	321.417	3.505	0	50	DHAA	in-vitro
CC[C@H](Oc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1	2753972	CYBYGKOPONHRBG-LPHOPBHVSA-N	311.425	3.982	0	50	DHAA	
CCCCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1OC	2821564	PZJHNSIWKYBEPU-UHFFFAOYSA-N	316.357	3.669	0	50	DHAA	
CC(=O)N1N=C(c2ccccc2)O[C@@]1(C)c1ccc(Cl)cc1	4745751	VUIBBYAHDPFLBB-KRWDZBQOSA-N	314.772	3.753	0	50	DHAA	
O=C(Nc1nccs1)c1ccccc1OCc1ccccc1	6701060	VBDSEPGLAUSVCW-UHFFFAOYSA-N	310.378	3.974	0	50	DHAA	
Cc1cc(C)nc(Nc2nc(-c3cccc4ccccc34)n[nH]2)n1	6922221	FCPMPYBZJDPQTC-UHFFFAOYSA-N	316.368	3.775	0	50	DHAA	
O=C1CC[C@@H](CCNCc2cccc(F)c2)N1C1CCCCC1	12245954	NOGAMLQIILKONV-SFHVURJKSA-N	318.436	3.629	0	50	DHAA	
CCC(C)(C)NC(=S)Nc1ccc2c(C)cc(=O)oc2c1	13823637	LMPAWKYOWZTZHR-UHFFFAOYSA-N	304.415	3.576	0	50	DHAA	
Cc1cc(C)nc(S[C@H](C)C(=O)Nc2ccccc2C)n1	13942648	BXXRYTFFPWFASF-CYBMUJFWSA-N	301.415	3.521	0	50	DHAA	
Cc1ccc(OCCCCCCN2CCN(C)CC2)c(Cl)c1	22033802	SWOWFBVZVJSVEV-UHFFFAOYSA-N	324.896	3.835	0	50	DHAA	
CCCCC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1	22463043	GFHJIDMJVRJRJG-UHFFFAOYSA-N	322.368	3.927	0	50	DHAA	
COc1ccc2c(C)cc(N(C)CCc3ccccn3)nc2c1	23634289	YTXXHXUQMOHSOM-UHFFFAOYSA-N	307.397	3.626	0	50	DHAA	
O=C(c1ccc(Br)cc1Cl)N1CCCCC1	38537842	WGYAAUGIZMSWNE-UHFFFAOYSA-N	302.599	3.729	0	50	DHAA	in-vitro
C[C@@H](CC(F)(F)F)NCCc1csc(-c2cccnc2)n1	65373794	IHHXUHDMBKMFQY-JTQLQIEISA-N	315.364	3.678	0	50	DHAA	
Cc1cc(N[C@@H](C)c2ncccc2C)nc(-c2cccnc2)n1	65410562	GXKIFDCZRRBRCP-AWEZNQCLSA-N	305.385	3.724	0	50	DHAA	
CC(C)(C)OC(=O)NCCc1ccccc1Br	66309148	CCLKBQZVNSHZLO-UHFFFAOYSA-N	300.196	3.516	0	50	DHAA	
Cc1ccsc1C(=O)N1CCCC[C@H]1CCn1ccnc1C	77505208	XOTLOCRIZIBQMK-HNNXBMFYSA-N	317.458	3.646	0	50	DHAA	
CC1=NN(c2ccc(C(=O)N3CCC[C@H]3c3ccco3)cc2)CC1	116046103	UIDIXGQWPDDCCL-KRWDZBQOSA-N	323.396	3.843	0	50	DHAA	
FC(F)(F)Oc1cccc(I)c1Cl	146622247	JXURMPLVXWFEPQ-UHFFFAOYSA-N	322.451	3.843	0	50	DHAA	
O=C(Nc1ccc(Oc2ccncc2)c(Cl)c1)[C@@H]1CCCO1	155611632	NBWYQAVPPGVYRS-HNNXBMFYSA-N	318.760	3.645	0	50	DHAA	
Cc1ccc(CN(C)C(=O)NC[C@H]2CCCO[C@H]2C(C)(C)C)o1	194250583	LYSNDFPWJRHZMQ-GDBMZVCRSA-N	322.449	3.571	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2cn(C)c3ccccc23)no1	222947734	CWPFNRTXHSMRRS-SFHVURJKSA-N	323.396	3.842	0	50	DHAA	
O=C(c1cccc2c1CCCN2)N1CC[C@H](c2ccccc2)C1	237910581	DKNFYBDHYMNRLP-INIZCTEOSA-N	306.409	3.674	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCC[C@H]1C1CCCCC1	252550565	STOGKLZEGCRXBN-HNNXBMFYSA-N	302.418	3.738	0	50	DHAA	
Cc1c[nH]nc1CN1CCC(c2nc3cccc(C)c3o2)CC1	368220663	CZPCTMOXMPCQPL-UHFFFAOYSA-N	310.401	3.547	0	50	DHAA	
Cc1[nH]nc(C2CC2)c1-c1ccc([C@H](C)N2CCOCC2)cc1	426440198	AIPHDWSXORCCMJ-AWEZNQCLSA-N	311.429	3.656	0	50	DHAA	
CCCc1ncc(CNCc2cccc(OC(F)(F)F)c2)o1	449614998	XPYBDXOHNNRXRA-UHFFFAOYSA-N	314.307	3.816	0	50	DHAA	
CC(C)(C)N1CC[C@@H]1c1nc(-c2nccc3ccccc23)no1	952881906	KGIZPAQXIKEIGD-CQSZACIVSA-N	308.385	3.830	0	50	DHAA	
CCCN1CCC[C@H](NCc2ccc(-c3cccnc3)cc2)C1	1506416596	XEBWXWLAVBEPMG-FQEVSTJZSA-N	309.457	3.713	0	50	DHAA	
C[C@H]1C[C@@H](NCc2cc3ccc(F)cc3nc2Cl)CCN1C	1615588863	UEQSXUVFHHJANU-NHYWBVRUSA-N	321.827	3.600	0	50	DHAA	
CCc1nccc(-c2nccn2[C@H](CC(C)C)c2cccnc2)n1	1857729098	VQLAFSJJUKULCA-QGZVFWFLSA-N	321.428	3.933	0	50	DHAA	
CC(C)C[N@]1C[C@@H]1COc1ccccc1C(=O)Nc1ccccc1	1875385433	SSMUHCGLWYTXQK-VGOFRKELSA-N	324.424	3.658	0	50	DHAA	
CSc1cnc2ccccc2c1N1CC[C@H](CCCO)C1	2325750669	GYUCBRYQPVCVQV-ZDUSSCGKSA-N	302.443	3.556	0	50	DHAA	
CC(C)Oc1ccc2c(NCCCc3ccnn3C)ccnc2c1	2325853495	RDOZLNAZFADSRC-UHFFFAOYSA-N	324.428	3.800	0	50	DHAA	
CCCn1c([C@H](C)NC(=O)c2ccccc2)nc2ccccc21	200794	RGIOLANLWLKHDE-AWEZNQCLSA-N	307.397	3.937	0	50	DHAA	
CN(c1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl	245878	WVYFKGQGPGZCIS-UHFFFAOYSA-N	316.209	3.819	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(Br)cc2)c1	260704	GHJVCQAYICOIKX-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
Ic1ccc(-c2cn3ccccc3n2)cc1	281357	BVUIIVQPNYNNGD-UHFFFAOYSA-N	320.133	3.606	0	50	DHAA	biogenic
CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccc(O)cc2)c1	289474	BNTPHVOJKUVMRU-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
O=C1NN=C(c2ccc(Cl)cc2)C[C@@H]1c1c[nH]c2ccccc12	614890	NTUAOINAOPHOSG-CQSZACIVSA-N	323.783	3.829	0	50	DHAA	
CCOC(=O)C[C@@H](N)c1ccc(F)c(Oc2ccccc2)c1	2582526	BLSWWBILEDTHPM-OAHLLOKOSA-N	303.333	3.571	0	50	DHAA	
CCOc1ccc(-c2csc(NC(C)=O)c2C(=O)OC)cc1	2889581	SBNXZWACGHCMLB-UHFFFAOYSA-N	319.382	3.559	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2F)cc1	4740609	TYUPMKLKWUNXEH-UHFFFAOYSA-N	304.296	3.566	0	50	DHAA	
Cc1cc(OC(=O)NC2CCCCC2)cc2sc(=O)oc12	5361986	IIIIVCNAQLAOHO-UHFFFAOYSA-N	307.371	3.584	0	50	DHAA	
Cc1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1	6698474	SGRWRZNFFUDZLK-UHFFFAOYSA-N	301.415	3.639	0	50	DHAA	
CCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C	6961004	JTRCPELXTNEMCN-UHFFFAOYSA-N	302.230	3.977	0	50	DHAA	
Fc1ccc(-c2cnnc(NCCCc3ccccc3)n2)cc1	12430812	DBCWCKADFUPYBT-UHFFFAOYSA-N	308.360	3.722	0	50	DHAA	
CCc1nc(NCc2ccccn2)c2c3c(sc2n1)CCC3	41090197	OQBYQQRPXZHWJG-UHFFFAOYSA-N	310.426	3.750	0	50	DHAA	
CC1CCN(CC(=O)n2c3c(c4ccccc42)CCCC3)CC1	54097267	LWWPQTIJAHKPKT-UHFFFAOYSA-N	310.441	3.892	0	50	DHAA	
Cc1nnc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)s1	63835054	WZZJKSLJXDSYES-AWEZNQCLSA-N	316.430	3.648	0	50	DHAA	
CCCn1c(C(=O)N[C@H](C)c2cn(C)nc2C)cc2ccccc21	190999370	AGTPOQVDJPMMEI-CYBMUJFWSA-N	324.428	3.584	0	50	DHAA	
Cc1ccc(C)c2c(C)c(C(=O)NC[C@@H](N)c3ccccc3)oc12	237663925	MFIYXJGVQGDNPW-MRXNPFEDSA-N	322.408	3.788	0	50	DHAA	
CCc1nccn1CCN1CCCC[C@@H]1c1nc2ccccc2[nH]1	252483990	FLRWLQLIWGVQEY-QGZVFWFLSA-N	323.444	3.549	0	50	DHAA	
O=C(c1cc2c(F)cccc2[nH]1)N1CC=C(c2ccc(F)cc2)C1	371550951	CYBNXTAAIWQJBR-UHFFFAOYSA-N	324.330	3.986	0	50	DHAA	
Cc1cc2c(cc1C)N(C(=O)c1nc3cccnc3s1)CC2	390834594	GXQDYKGAUKYUPE-UHFFFAOYSA-N	309.394	3.511	0	50	DHAA	
C[C@@H](NC(=O)N1CCC(F)(F)CC1)c1ccccc1Cl	426506552	FPDOQALMTRDQDJ-SNVBAGLBSA-N	302.752	3.842	0	50	DHAA	
O=C(NCc1cccc(O)c1)[C@@H]1CCC[C@@H]1Cc1ccccc1	668713051	GNUOBIQBMAHAHQ-IEBWSBKVSA-N	309.409	3.667	0	50	DHAA	
O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H](C(F)(F)F)C1	929065851	QGCIIQAJTMHCBK-SNVBAGLBSA-N	311.225	3.730	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)CN(C)C3CCCC3)ccc21	952874097	UYYGXKQQEVHDMB-UHFFFAOYSA-N	313.445	3.783	0	50	DHAA	
CC(C)[C@H](NC[C@H](O)c1ccc(F)cc1)c1ccccc1F	1252864077	VIERIQYJAVVGGU-ROUUACIJSA-N	305.368	3.985	0	50	DHAA	
CC(C)Oc1ccc(-c2ccc3c(c2)S(=O)(=O)CCC3)cc1	1616043776	LCYHLIWWOSQZEM-UHFFFAOYSA-N	316.422	3.861	0	50	DHAA	
O=C(NCc1ccc2occc2c1)NC[C@H]1CCC[C@@H](F)C1	1616044877	OAGHZJAJZFZBBK-SWLSCSKDSA-N	304.365	3.760	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2c(F)cccc2F)C[C@@H](C2CC2)O1	1616081155	QHGIZPNRNYHOGP-BBRMVZONSA-N	323.383	3.775	0	50	DHAA	
C[C@@H]1CCC(=O)N1c1ccc(-n2ccnc2-c2cnsc2)cc1	1857707648	XMYYYOBZVGRYHA-GFCCVEGCSA-N	324.409	3.511	0	50	DHAA	
CCc1nnc(-c2ccc(NCc3ccc(C)nc3C)cc2)o1	1875284788	MJVRRKGYDRBPAR-UHFFFAOYSA-N	308.385	3.923	0	50	DHAA	
CN(Cc1ccc2ccccc2c1)C1=NC[C@H](c2ccccc2)N1	2325864022	DPBMEMVMHNTLFS-HXUWFJFHSA-N	315.420	3.972	0	50	DHAA	
O=C(CSc1nc2ccccc2s1)NC1CCCCC1	55166	SZZZTWMTNQPXKL-UHFFFAOYSA-N	306.456	3.837	0	50	DHAA	
CCOC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCCC2	89581	HTQSDLKKDDCLHB-UHFFFAOYSA-N	321.442	3.932	0	50	DHAA	
Cc1ccc(NC(=S)c2ccccn2)c(Br)c1	310751	GWCZFLPQABUHIK-UHFFFAOYSA-N	307.216	3.940	0	50	DHAA	
Cc1nn(C(=O)Nc2ccccc2)c(=S)n1-c1ccccc1	402573	KDPSMJPUCPQLKG-UHFFFAOYSA-N	310.382	3.792	0	50	DHAA	
COc1ccc(Cc2noc(-c3ccccc3Cl)n2)cc1	443320	ZURGKVKUDATKGL-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1COc2ccccc2O1	450039	YGMFMKQLGDEXAT-AWEZNQCLSA-N	324.163	3.772	0	50	DHAA	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC	3814395	WWYNJERNGUHSAO-XUDSTZEESA-N	312.453	3.883	0	50	DHAA	biogenic,fda
Cc1cccc(NC(=O)CSc2nc3ccc(C)cc3[nH]2)c1	4628381	AGHLJXAZBXDRCO-UHFFFAOYSA-N	311.410	3.911	0	50	DHAA	
CC(C)c1cc(-n2ccnc2)n2ncc(-c3ccccc3)c2n1	5207806	AUQMRGQPWXBJPS-UHFFFAOYSA-N	303.369	3.705	0	50	DHAA	
Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCCC3	6556437	UQCSYEMAYJXJNE-UHFFFAOYSA-N	313.788	3.530	0	50	DHAA	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CC(C)(C)C	6697722	SVYUMJYUFSDVSO-UHFFFAOYSA-N	321.808	3.785	0	50	DHAA	
CCc1ccccc1NC(=O)Nc1ccc(OC)cc1OC	6698672	MEPNCUUWOWMCAO-UHFFFAOYSA-N	300.358	3.910	0	50	DHAA	
Cn1ncc(Cl)c1[C@H]1CCCCCN1C(=O)c1cccs1	12133754	BTIQOJRAVIJLRH-GFCCVEGCSA-N	323.849	3.893	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)c2ccc(C)cc2)c1	12138370	YCPAEHDDUDLSHH-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
Cc1cc(Cl)c2oc(C(=O)NC3CCOCC3)c(C)c2c1	12597836	WDPUMXISSNNUBW-UHFFFAOYSA-N	307.777	3.612	0	50	DHAA	
CCOC(=O)C1(CC2CC2)CCN(Cc2ccc(CC)o2)CC1	12712977	PBAYUYOHZJDBOF-UHFFFAOYSA-N	319.445	3.787	0	50	DHAA	
OC1=NC(=S)S/C1=C\c1ccc(Br)s1	15018383	FXJZQFCLIBCBAT-HYXAFXHYSA-N	306.231	3.840	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(Cc3nc[nH]c3C)C2)c1	15064174	KCQPXDPKKBRIMQ-QGZVFWFLSA-N	313.445	3.572	0	50	DHAA	
CC(C)c1ccc(N[C@H]2CCCN(CC(C)(C)CO)C2)cc1	15077092	IMTCBIXKJCBWFM-SFHVURJKSA-N	304.478	3.705	0	50	DHAA	
C(=C/c1ccccn1)\c1cccc(-n2ccnc2[C@@H]2CCOC2)c1	72435724	YYGCUBKDBBXHHP-IWAYRVGRSA-N	317.392	3.942	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)c1cccc(N(C)C)c1	77523964	SDNGIDAQJVONNE-UHFFFAOYSA-N	319.408	3.573	0	50	DHAA	
CCN(Cc1ccc(C)o1)C(=O)Cn1ccnc1-c1ccccc1	95517200	FDHXECKKWCMVJD-UHFFFAOYSA-N	323.396	3.500	0	50	DHAA	
COc1cc(C(=O)N[C@@H]2CCCc3occc32)ccc1Cl	129959884	WITOTUNAPRGIJP-CYBMUJFWSA-N	305.761	3.749	0	50	DHAA	
Brc1ccc(B2Nc3cccc4cccc(c34)N2)cc1	169975110	NKGYQJVDGSWXFR-UHFFFAOYSA-N	323.002	3.835	0	50	DHAA	in-vitro
Clc1cccc(CCNc2nnc(-c3ccon3)s2)c1	170603381	BXZLDCFRMAAPCE-UHFFFAOYSA-N	306.778	3.501	0	50	DHAA	
COC[C@H](NC(=O)Nc1ccncc1C)c1ccc(Cl)cc1	193594178	KLVJRJWLEIAURU-HNNXBMFYSA-N	319.792	3.553	0	50	DHAA	
CCCc1nc(-c2nc3scc(CC(C)C)c3c(=O)[nH]2)co1	225517819	VCMTZHBJSMZNLE-UHFFFAOYSA-N	317.414	3.791	0	50	DHAA	
O=C(O)[C@H]1CCCN1Cc1csc(-c2ccc(Cl)cc2)n1	238102053	LFIJCWKZMVRRGI-CYBMUJFWSA-N	322.817	3.513	0	50	DHAA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2CO	257345873	LZQLIEBYTFBACW-NPBKEMFKSA-N	304.474	3.919	0	50	DHAA	
CCN1CCC[C@@H]1CNC(=O)Nc1cccc(-c2ccco2)c1	299765423	GNUATYQMBWYETA-MRXNPFEDSA-N	313.401	3.552	0	50	DHAA	
CCn1c(SCc2c(C)nsc2C)nnc1-c1ccco1	408518365	DERSMDDMLHIUEO-UHFFFAOYSA-N	320.443	3.924	0	50	DHAA	
COc1ccc([C@H](NCc2nnc(C3CC3)s2)C(C)C)cc1	408519697	RYCZNTOHLYPMSW-MRXNPFEDSA-N	317.458	3.911	0	50	DHAA	
Cc1nc2ccc(-c3ccc([C@@H](C)N4CCCC4)cc3)cn2n1	426640517	PKWVABPVEJYQMO-CQSZACIVSA-N	306.413	3.862	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)NCCC1CC(F)(F)C1	457214987	NLJUVDOEQSEERJ-UHFFFAOYSA-N	321.289	3.800	0	50	DHAA	
C[C@H](CCOCc1ccccc1)Nc1nc(F)ncc1Cl	697119577	BQUFNOJYTSIDJZ-LLVKDONJSA-N	309.772	3.676	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(C(C)C)nc1O)c1cccs1	822662173	UZLLWVNUVMJZGB-GFCCVEGCSA-N	304.415	3.853	0	50	DHAA	
Cc1cc(C)n([C@H](C)CC(=O)Nc2ccc3cccnc3c2)n1	1775999264	FIOWMVTWXKYROG-CQSZACIVSA-N	308.385	3.638	0	50	DHAA	
O=C(O)[C@H]1CCCN1Cc1nc(-c2cccc(Cl)c2)cs1	1875319885	XDQPRIJPBGRYPC-CYBMUJFWSA-N	322.817	3.513	0	50	DHAA	
CCOc1nc(Nc2ccc(C(C)C)cc2)nc(OCC)n1	183893	VEQDDCIEIZQEHH-UHFFFAOYSA-N	302.378	3.536	0	50	DHAA	
CCCn1c([C@@H](O)c2ccc(N(C)C)cc2)nc2ccccc21	198083	DJUPNKRWPHFQBZ-SFHVURJKSA-N	309.413	3.594	0	50	DHAA	
COc1cc2c(cc1OC)CN(C/C=C/c1ccccc1)CC2	277802	UGPZYXUDDYRIQJ-RMKNXTFCSA-N	309.409	3.775	0	50	DHAA	
CCCC(=O)Nc1ccc(I)cc1Cl	442396	GRJLXZJLNAJZSI-UHFFFAOYSA-N	323.561	3.683	0	50	DHAA	
O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl	575904	KZCBXHSWMMIEQU-UHFFFAOYSA-N	303.912	3.697	0	50	DHAA	endogenous,in-man
CC1CCN(C(=O)c2cc(-c3cccc(Cl)c3)on2)CC1	3908231	ZYPRKGIZADRHOB-UHFFFAOYSA-N	304.777	3.867	0	50	DHAA	
C[C@@H](NC(=O)c1cc(-c2ccccc2O)on1)c1ccccc1	3908546	OZJRVHZDXNFANG-GFCCVEGCSA-N	308.337	3.538	0	50	DHAA	
S=c1[nH]nc(C23CC4CC(CC(C4)C2)C3)n1C[C@H]1CCCO1	4112620	WVRSRNUSCXBXLA-DLUQRMLASA-N	319.474	3.587	0	50	DHAA	
CC(C)(C)c1cccc(OCCn2cnc3ccccc3c2=O)c1	4841868	OPIVLNBYKYEKQX-UHFFFAOYSA-N	322.408	3.773	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1ccc(Cl)cc1C(=O)O	4906761	PYUDBHOFDMPYHA-UHFFFAOYSA-N	317.772	4.000	0	50	DHAA	
COc1ccc(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)cc1	5020203	PTTNGRYUJCEDEI-QGZVFWFLSA-N	323.396	3.699	0	50	DHAA	
CC(C)Sc1ccccc1C(=O)Nc1ccc(C(N)=O)cc1	8041233	QLWONYGJDBWKOX-UHFFFAOYSA-N	314.410	3.538	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCCCC1	8556611	VETFKSNTQUDLEI-UHFFFAOYSA-N	302.418	3.734	0	50	DHAA	
C/C=C(\C)CN1CCC[C@@H](C(=O)c2ccc(OC)cc2OC)C1	11814582	DRKSFIFSTIEDNU-ZXZGFYSFSA-N	317.429	3.565	0	50	DHAA	
O=C(Nc1cccc(F)c1)c1cc(Br)cs1	13326478	UZPSGDWSWYJJCK-UHFFFAOYSA-N	300.152	3.902	0	50	DHAA	
Clc1cccc(-c2ccc(CN[C@@H]3CN4CCC3CC4)o2)c1	20477290	QJJSFJPIINFRGM-QGZVFWFLSA-N	316.832	3.784	0	50	DHAA	
CCCCN(Cc1ccc(F)cc1)C(=O)Cc1ccccc1O	55119244	ZTJYXYKASZEMAO-UHFFFAOYSA-N	315.388	3.903	0	50	DHAA	
CCC[C@@H](C)C(=O)Nc1ccc(OC)cc1NC(=O)C(C)C	55370877	OWBGLOMYDPAVTD-GFCCVEGCSA-N	306.406	3.664	0	50	DHAA	
CCc1noc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1	64580053	QWDPLJCQXQCLGO-UHFFFAOYSA-N	311.316	3.690	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN(C)Cc1ncc[nH]1	67934165	YDPURCXYWGBXFQ-UHFFFAOYSA-N	316.792	3.659	0	50	DHAA	
CC[C@@H](NC[C@@H](O)c1ccc(F)cc1)c1ccc(F)cc1F	124851342	PHXPAXABWGUKAX-IAGOWNOFSA-N	309.331	3.878	0	50	DHAA	
COc1ccc([C@@H]2OC[C@@]3(CO)[C@H](C)C=C(C)[C@H]2[C@H]3C)cc1	138949170	RJYHUHMMBLCXKJ-CUDZTTRCSA-N	302.414	3.594	0	50	DHAA	
CCCCCc1nnc(NC(=O)c2cccn2C2CC2)s1	180858156	LOALTZKJGWQGBR-UHFFFAOYSA-N	304.419	3.660	0	50	DHAA	
Cc1cc2c(cc1CN1CCCC[C@H]1c1nccs1)OCO2	216502968	YGLUOHXVLIMTKW-AWEZNQCLSA-N	316.426	3.907	0	50	DHAA	
C[C@@H](OCC1CC1)C(=O)Nc1nc2c(s1)CCCCCC2	241170923	KCWCADGTOJSGCG-LLVKDONJSA-N	308.447	3.556	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2scnc2C)cc1OCC	242155992	WUXWIVVKEOHWHB-UHFFFAOYSA-N	320.414	3.891	0	50	DHAA	
Cc1ccc(CC(=O)NC[C@@H](Cc2ccccc2)C(C)C)cn1	252485210	GPCKQJNJKHCOBY-LJQANCHMSA-N	310.441	3.564	0	50	DHAA	
CS[C@@H]1CCC[C@@H]1NC1CCN([C@@H]2CCCC[C@H]2C)CC1	252512079	MFRRLFHEZHWJCH-BZZMCLGOSA-N	310.551	3.903	0	50	DHAA	
C=Cc1ccc(C(=O)N(CC(F)(F)F)[C@H]2CCCOC2)cc1	253416497	HCQPYCUHZREXNQ-AWEZNQCLSA-N	313.319	3.513	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@@H]2c2cc3ccccc3[nH]2)cnn1	276475316	FAMZZWFFYNCNJJ-GOSISDBHSA-N	320.396	3.634	0	50	DHAA	
Cc1nc2ccc(NC(=O)c3nnc(C(C)C)s3)cc2s1	282928230	JHQPZZDFIZRCMS-UHFFFAOYSA-N	318.427	3.832	0	50	DHAA	
COCC1(CNC(=O)CCCc2ccc(Cl)cc2)CCC1	337179575	LJJMZIQRAWYBDI-UHFFFAOYSA-N	309.837	3.596	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)NCc1cnc2ccccc2c1	426361325	ZZNPHALUXDKSSL-QGZVFWFLSA-N	309.413	3.875	0	50	DHAA	
CCc1nc(C)c(C(=O)N[C@@H](CC(C)(C)C)c2cccnc2)o1	534654376	UADJPZOMUIWHLT-AWEZNQCLSA-N	315.417	3.848	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)c2ccc(F)c3ccncc23)C1	597689897	IYDMEFDLLJVBFT-LBPRGKRZSA-N	318.417	3.589	0	50	DHAA	
CC(C)c1onc(-c2ccc(Br)o2)c1C(=O)O	675057491	HETIOWPZKSEWLX-UHFFFAOYSA-N	300.108	3.519	0	50	DHAA	
C[C@@H](NCC1([S@@](C)=O)CC1)c1cc(Cl)cc(Cl)c1F	692381887	YUULKDVHSHOILZ-LILOVNGRSA-N	324.248	3.694	0	50	DHAA	
Clc1ccc2nc(CN3CC[C@H]4CCCC[C@@H]4C3)cn2c1	1321857706	IAOJGTGVRQDKKN-ZIAGYGMSSA-N	303.837	4.000	0	50	DHAA	
Cc1cccc([C@H](CN)C(=O)N2CCC[C@H]2C2CCCCC2)c1	1875316578	AIPQCNSTPQVTLS-OALUTQOASA-N	314.473	3.609	0	50	DHAA	
Cc1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1	179118	RQLSAUVMMHCROA-UHFFFAOYSA-N	301.396	3.827	0	50	DHAA	
O=C(COc1cccc2ccccc12)Nc1ccccc1C(=O)O	470052	JKWQFEAKRDYWPR-UHFFFAOYSA-N	321.332	3.556	0	50	DHAA	
CCc1ccc(-n2nnc(C(=O)Nc3ccc(C)cc3)c2C)cc1	2713324	MECJNRUNDSFJML-UHFFFAOYSA-N	320.396	3.699	0	50	DHAA	
Cc1cc(C(F)F)n2nc3nc(C(F)(F)F)cc(C)c3c2n1	2785148	PXMLDYVLBKXLRL-UHFFFAOYSA-N	316.233	3.851	0	50	DHAA	
c1ccc2c(c1)CCN2Cc1cc(-c2ccc3c(c2)OCO3)no1	4709950	DNRGVKLWUCHTTK-UHFFFAOYSA-N	320.348	3.633	0	50	DHAA	
O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(Cl)c1	4867403	MVJNESPJXBDGPT-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
CCC(=O)N[C@@H](C)c1nc2ccccc2n1Cc1ccccc1	5545799	GITSUFDWVXVRTK-AWEZNQCLSA-N	307.397	3.672	0	50	DHAA	
O=C(Cc1csc(-c2ccccc2F)n1)Nc1cccnc1	11867517	HVRDIMXPHDIYCC-UHFFFAOYSA-N	313.357	3.525	0	50	DHAA	
Cc1ccc(-c2nc(NC(=O)[C@@H]3CCCO3)sc2C)cc1	16605977	QICRUYHTOKFIKX-ZDUSSCGKSA-N	302.399	3.544	0	50	DHAA	
CC1CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)CC1	17053995	OMYUVOCSWOFXBC-UHFFFAOYSA-N	316.426	3.771	0	50	DHAA	
CN(Cc1cccs1)C[C@]1(c2ccc(F)cc2)CCOC1	20515716	LSBHSDZKPNDBSV-QGZVFWFLSA-N	305.418	3.677	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cccc(I)c1	21987667	MPCQRNOVFYBCTQ-UHFFFAOYSA-N	319.142	3.638	0	50	DHAA	in-vitro
Cc1cccc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c1	66132072	NHGQJBACRNJSJN-APWZRJJASA-N	322.408	3.741	0	50	DHAA	
FC(F)(F)c1cc(Cl)cc(I)c1	82048350	LJWHHSGVKPUZEL-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
CC(C)c1nc(CN(C)C(=O)CCc2cccs2)cs1	82106345	JDONRBQTRWHVQH-UHFFFAOYSA-N	308.472	3.919	0	50	DHAA	
CCCSc1ccccc1NC(=O)NCc1c(C)n[nH]c1C	95506409	ICRAAUSJJUJISS-UHFFFAOYSA-N	318.446	3.850	0	50	DHAA	
Cc1cccc(OC(C)(C)c2nc([C@H]3CCOC3)no2)c1C	96152419	OHQTUUNYYWESGP-ZDUSSCGKSA-N	302.374	3.504	0	50	DHAA	
CC(C)c1nc(CN(Cc2ccccc2)C[C@H]2CCCO2)co1	97604234	RYEPIXSIBITFLY-GOSISDBHSA-N	314.429	3.979	0	50	DHAA	
CC1(C)C(=O)[C@@]2(C(=O)Nc3nc4ccccc4s3)CC[C@H]1C2	100868070	INCBDDCWMAINBV-DYZYQPBXSA-N	314.410	3.630	0	50	DHAA	
CCc1cnc(NC(=O)N[C@@H]2CCc3cc(F)ccc32)s1	174220462	XGVPCNIEIAQRGW-CYBMUJFWSA-N	305.378	3.654	0	50	DHAA	
CCn1c(NC(=O)c2nc(C)sc2C)nc2cc(C)ccc21	182499090	QUQAKBJDZXBGTK-UHFFFAOYSA-N	314.414	3.690	0	50	DHAA	
C[C@H](N[C@H]1CCN(C)[C@H]1c1ccc(Cl)cc1)c1nccs1	245630291	ZPSIKNYSGPBYPP-CQDKDKBSSA-N	321.877	3.893	0	50	DHAA	
COc1cc(OC)c(C(=O)O[C@@H]2C[C@@H](C)C[C@@H](C)C2)cc1OC	247850488	AGHLLFVFFAIZDA-ITGUQSILSA-N	322.401	3.694	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)o1	262060761	DXTZDLYTDBVPHR-MLEONAHRSA-N	303.402	3.621	0	50	DHAA	
CC(C)c1scnc1C(=O)N1CCC(c2ccncc2)CC1	290317994	BGAMBNBOLRUFBR-UHFFFAOYSA-N	315.442	3.681	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccccc1)N(C)Cc1cc(C(C)C)on1	299790859	CUOQARYWPPQMJC-INIZCTEOSA-N	315.417	3.647	0	50	DHAA	
CC[C@H](N[C@@H](CO)Cc1ccc(F)cc1)c1ccccc1F	352910828	PIYVGEPVPSFHHI-QAPCUYQASA-N	305.368	3.609	0	50	DHAA	
Cc1cccc(Cl)c1-c1ccc(C(=O)N(C)CCCO)cc1	584892830	MPGMCRXIVOKBSF-UHFFFAOYSA-N	317.816	3.770	0	50	DHAA	
CCCOc1ccc(NC(=O)CCn2ccnc2C)cc1Cl	822983407	CKKGTXRZSYBMSH-UHFFFAOYSA-N	321.808	3.663	0	50	DHAA	
CC1(C)C[C@@H](CNCC2(N3CCCCC3)CCCC2)CCO1	952860704	SGJYEYNVDTXLMX-KRWDZBQOSA-N	308.510	3.580	0	50	DHAA	
CCc1nccn1C[C@@H](C)NCCSc1ccc(C)cc1	1529100683	VTSVVJPBKDYYHG-OAHLLOKOSA-N	303.475	3.524	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H]3C[C@@]3(C)C2)c2cc(Cl)ccc2n1	1772813445	AURLDORZXVVTCI-DIFFPNOSSA-N	300.789	3.679	0	50	DHAA	
Oc1cc(C2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccn1	1772818350	QUVKVAYZSKHGND-UHFFFAOYSA-N	323.318	3.585	0	50	DHAA	
Cc1nn(C)c2c1[C@H](Nc1cc(C(F)(F)F)ccn1)CCC2	1857678810	AWLHPARLVRCDAR-LLVKDONJSA-N	310.323	3.632	0	50	DHAA	
Cc1cccc2cc(C(=O)N3CC[C@H](c4ccccc4)C3)nnc12	1875306605	LYMYSRNYRZLBFB-KRWDZBQOSA-N	317.392	3.568	0	50	DHAA	
Cc1cc(CN2CCC(c3nncs3)CC2)c2ccccc2n1	2325809838	RYEQWXJXNXCBQR-UHFFFAOYSA-N	324.453	3.774	0	50	DHAA	
Cc1ccc([C@]2(CC(=O)N3CCCC3)CCOC(C)(C)C2)cc1	110820	FQQXTBLMCDVTJT-FQEVSTJZSA-N	315.457	3.834	0	50	DHAA	
COc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1	227911	OBEUKQGHYHHUHF-UHFFFAOYSA-N	306.818	3.835	0	50	DHAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2cccc3ccccc23)C1	237759	POSCBIVDNDAFEE-LJQANCHMSA-N	324.468	3.920	0	50	DHAA	
COc1ccc(NC(=O)c2ccccc2Br)cc1	301500	LMUQWNSHNXAYFP-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)NCc2ccc(Cl)cc2)c(C)c1	318864	PUTRSMPKMBUCRQ-UHFFFAOYSA-N	323.845	3.744	0	50	DHAA	
CCOc1ccc(NC(=O)COc2ccc(SC)cc2)cc1	471927	RJDYHHOQFMTNPD-UHFFFAOYSA-N	317.410	3.825	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1ccc(Cl)cc1F	474219	NMIDBNLUTLPTMR-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
Clc1ccc(I)c(Br)c1	2567822	CXHXFDQEFKFYQJ-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
Cc1ccc(O[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1	2763486	LCNZTMYIHJNFPI-HNAYVOBHSA-N	309.409	3.956	0	50	DHAA	
C[C@@H](Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2	3383257	SRSWTPGYYOEJMH-GFCCVEGCSA-N	315.394	3.577	0	50	DHAA	
Nc1nc2cc(Oc3ccc4nc(N)sc4c3)ccc2s1	5331451	BEVFYOMBCODCOE-UHFFFAOYSA-N	314.395	3.863	0	50	DHAA	
CCOC(=O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1	8729753	HKPMEWPCXFJKTB-UHFFFAOYSA-N	315.316	3.935	0	50	DHAA	
Cn1c(S)nnc1-c1cc(-c2ccco2)nc2ccccc12	17031721	TXRUEQXKTVEVNF-UHFFFAOYSA-N	308.366	3.579	0	50	DHAA	
C[C@@H](CCc1ccccc1)NC(=O)c1noc2c1CCCCC2	32093584	GPIAOYVBIWMGMG-AWEZNQCLSA-N	312.413	3.695	0	50	DHAA	
Nc1ccnc(NCc2ccc3[nH]c4c(c3c2)CCCCCC4)n1	71771367	BZBGWUKXXGJXBY-UHFFFAOYSA-N	321.428	3.811	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CCC[C@H](c3ccccc3C)C2)o1	77423331	YSGQCIVHLJPAKF-HNNXBMFYSA-N	312.413	3.874	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCC[C@H](c2ccncn2)C1	97785191	DDXKGJPIHCYXFL-LBPRGKRZSA-N	305.784	3.649	0	50	DHAA	
Clc1cccc(N2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c1	100419836	XZJYBSFWSAQBIV-HRCADAONSA-N	302.849	3.674	0	50	DHAA	
Cc1n[nH]c(NC(=O)c2coc(C3CCCCC3)n2)c1Cl	240786075	IABUCACBCRHDFR-UHFFFAOYSA-N	308.769	3.660	0	50	DHAA	
C[C@H]1CCN(CCSc2ccccc2)C[C@H]1n1ccnc1	247628920	NRJWNEASDKXHSH-DOTOQJQBSA-N	301.459	3.558	0	50	DHAA	
C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccc(-n2cncn2)cc1	249699577	WVIRFXFANRWNAC-VEHVJDRKSA-N	322.456	3.743	0	50	DHAA	
C[C@]12CC[C@H]3[C@H]4CCC5(C[C@@H]4CC[C@@H]3[C@H]1CC[C@@H]2O)OCCO5	257356839	KPFOWHHDRKFWNP-SLMGBJJTSA-N	320.473	3.743	0	50	DHAA	
Oc1c(Br)cc(Br)cc1OC(F)F	263623487	HWEKKCUFLPVGID-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
C[C@@H](Cc1ccc(Cl)cc1)N(C)Cc1nc(C(C)(C)C)n[nH]1	328596122	TUTQYPWCHFRAAB-LBPRGKRZSA-N	320.868	3.819	0	50	DHAA	
COc1cc([C@H](C)NC2CC(c3ccccc3F)C2)ccn1	348753235	IGMXIDFYNXYWGT-GRTSSRMGSA-N	300.377	3.826	0	50	DHAA	
Cn1cc(C(=O)Nc2cccc(C3CC3)n2)c2cc(F)ccc21	353738479	MZBCTFUFIILXMP-UHFFFAOYSA-N	309.344	3.842	0	50	DHAA	
O=C(c1cccc2ccsc12)N1CC[C@@]2(CCCOC2)C1	375393822	SRJQAIBTQBZRNG-KRWDZBQOSA-N	301.411	3.544	0	50	DHAA	
CC(C)CN(Cc1nncn1C)[C@@H](C)c1ccccc1Cl	408516298	UEXGOUJECLLKNI-ZDUSSCGKSA-N	306.841	3.688	0	50	DHAA	
CC(C)c1nnc(COc2ccc3c(c2)CCCC(=O)N3)s1	642252099	ZOHAVSZTEWBJTQ-UHFFFAOYSA-N	317.414	3.515	0	50	DHAA	
CC(C)(C)c1nc(CSc2ncc3c(n2)CCCC3=O)co1	918136705	MGRARPDGSXROCL-UHFFFAOYSA-N	317.414	3.573	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](NC(=O)c1cc(C(F)F)ncn1)CCC2	936002749	OHAFUQXTRQHODZ-ZDUSSCGKSA-N	317.339	3.530	0	50	DHAA	
Cc1cnc(CN(Cc2ccncc2)Cc2ccc(C)s2)cn1	1506418335	QIBHNNDQDNLWAG-UHFFFAOYSA-N	324.453	3.752	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cccc(F)c3F)C[C@H]2C1	1704278287	PGKNOWJOGKTGJM-GEEKYZPCSA-N	308.416	3.515	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)Nc2ccc(C)c(Cl)c2)n1	319895	IDNKCWSLVCWDMZ-UHFFFAOYSA-N	321.833	3.786	0	50	DHAA	
COC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1	456936	FDDFOLZATRUXAQ-PTNGSMBKSA-N	315.756	3.692	0	50	DHAA	
Cc1cc(C(C)(C)C)cc(S(=O)(=O)N2CCCCC2)c1C	472310	WPNKPGCYFWPIGO-UHFFFAOYSA-N	309.475	3.776	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccco1	570233	ZCCQIKZYJDXCIW-UHFFFAOYSA-N	305.293	3.735	0	50	DHAA	
CCc1ccccc1NS(=O)(=O)c1ccc(SC)cc1	582928	BHQABRPOSOOTJD-UHFFFAOYSA-N	307.440	3.772	0	50	DHAA	
CC(=O)N[C@H](C)c1nc2ccccc2n1Cc1ccc(C)cc1	616935	ANVAWXZLNRFCNJ-CQSZACIVSA-N	307.397	3.590	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)C[C@@H](C)c1ccccc1	860207	GOXHJCVAJAVXJX-CQSZACIVSA-N	311.381	3.996	0	50	DHAA	
CCOc1ccccc1NC(=O)OCCOc1ccccc1	2173855	WYRIRJXPMCNAHE-UHFFFAOYSA-N	301.342	3.713	0	50	DHAA	
CC(C)c1ccc(OC[C@@H](O)CN[C@@H](C)c2ccccc2)cc1	2692863	MXEAGZWZLNDZPO-LPHOPBHVSA-N	313.441	3.901	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)cc1	3080991	JROUFPILMNEWBE-JKSUJKDBSA-N	303.402	3.859	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=S)Nc1cccc(C)c1	6614309	SSMSMMMMDCRFSZ-UHFFFAOYSA-N	320.439	3.960	0	50	DHAA	
COc1ccc(-c2cc(CNC(=O)c3ccccc3C)on2)cc1	6668420	MJBBLCZODSZAPQ-UHFFFAOYSA-N	322.364	3.589	0	50	DHAA	
COc1ccc2c(c1)O[C@@H](C)CN(C/C(C)=C/c1ccco1)C2	11839528	BGJZPJMFUZHPLB-HNRFISLBSA-N	313.397	3.975	0	50	DHAA	
COc1cc(Cl)c(C[C@H]2C(=O)Nc3ccccc32)cc1OC	15017145	FYMMJCIUNXDJPW-GFCCVEGCSA-N	317.772	3.636	0	50	DHAA	
CCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1	20406300	SESBBJCQFFBCAQ-UHFFFAOYSA-N	324.468	3.760	0	50	DHAA	
CN1CCC(N2CCC[C@@H](CCc3ccc(F)cc3)C2)CC1	71759871	JVKARXORRLXDAK-KRWDZBQOSA-N	304.453	3.565	0	50	DHAA	
O=C(c1csc(Cc2ccccc2)n1)N1Cc2ccccc2C1	82114540	ONBZUCYMGXKIGQ-UHFFFAOYSA-N	320.417	3.890	0	50	DHAA	
COc1ccc([C@@H](C)Nc2nccc(-c3ccccn3)n2)cc1	96130553	LRBOUQWVZFRIRM-CYBMUJFWSA-N	306.369	3.720	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2cccc3[nH]ccc23)cc1	136774179	CSWNNEIMCYQPOJ-UHFFFAOYSA-N	323.352	3.989	0	50	DHAA	biogenic
COCc1ccc([C@H]2CCCN2c2ncnc3sccc23)o1	161800888	PBYGTQZTEJFSMQ-CYBMUJFWSA-N	315.398	3.772	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)Nc3ccc(O)cc3C)c2)no1	189844247	ITBMUMOXHSYDRB-UHFFFAOYSA-N	324.340	3.703	0	50	DHAA	
O=C(Nc1cc(CC2CCCCC2)n[nH]1)Nc1ccncc1F	192288904	GKYBFDHDVUPKGI-UHFFFAOYSA-N	317.368	3.711	0	50	DHAA	
Cc1ccc(C)c(N(C(=O)c2ccn(CC(F)F)n2)C(C)C)c1	193142960	QADFCOXMHMYUKN-UHFFFAOYSA-N	321.371	3.820	0	50	DHAA	
CN(Cc1ccc(CN2CCCCC2)s1)C[C@@H]1CCCCO1	214959065	MYHSYYYNEPCYMD-INIZCTEOSA-N	322.518	3.735	0	50	DHAA	
Cc1cccc(NC(=O)CNc2cc(-n3cccn3)ccc2C)c1	252503492	VDPJRNDIHQLVQW-UHFFFAOYSA-N	320.396	3.540	0	50	DHAA	
CC(C)c1nc([C@@H]2CCCN2c2nc(C(C)(C)C)ns2)no1	302392324	DKJCBGRDGAWLKJ-JTQLQIEISA-N	321.450	3.684	0	50	DHAA	
CCC[C@@]1(C)N=C(O)N(c2csc(-c3ccccc3)n2)C1=O	328595319	QXVKINIMYKTLCF-MRXNPFEDSA-N	315.398	3.630	0	50	DHAA	
C[C@@H]1COc2ccccc2N1C(=O)c1cccc(-n2cccc2)c1	467304358	DLYXPCRAHLQBEL-OAHLLOKOSA-N	318.376	3.905	0	50	DHAA	
CC(C)CNC(=O)c1cccc(NC(=O)C2CCCCCC2)c1	821319267	QDMXWGXQXPPODF-UHFFFAOYSA-N	316.445	3.981	0	50	DHAA	
O=C1C[C@H](c2ccc(-c3cccc(F)c3OC(F)F)cc2)CN1	1875246141	IWTMCKRVMGPRJH-LBPRGKRZSA-N	321.298	3.698	0	50	DHAA	
OC[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(-c2ccccc2)cs1	2100545405	TUPGNLBTLZJOGH-MKZZRHPPSA-N	314.454	3.545	0	50	DHAA	
Cc1cccc([C@H](C)NCc2cc(-c3ccccc3)nn2C)n1	2325794943	XMULBQYDTLBFTK-HNNXBMFYSA-N	306.413	3.641	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1Cl	445441	ZRBNYBNFRPURRR-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COc1ccc(NC(=O)COc2ccc(Cl)c(C)c2)cc1	451358	QJAYNVREKOIHBP-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
Cn1cc(-c2ccccc2C(=O)O)c(=O)c2cc(Cl)ccc21	1399805	MSGUHPSAKUJTSL-UHFFFAOYSA-N	313.740	3.557	0	50	DHAA	
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O	1530575	YKPUWZUDDOIDPM-SOFGYWHQSA-N	305.418	3.790	0	50	DHAA	endogenous,fda
COc1ccc2c(c1)Cc1sc(NC(=O)c3ccco3)nc1-2	2493315	MRJLDXWMJDYSLA-UHFFFAOYSA-N	312.350	3.568	0	50	DHAA	
CC(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1	2838047	WRCFBYSERQXWOK-UHFFFAOYSA-N	303.358	3.759	0	50	DHAA	
C[C@H](NC(=O)c1ccccc1Cl)c1ccc2c(c1)OCO2	4749712	JGZGPCDVOYBLOT-JTQLQIEISA-N	303.745	3.560	0	50	DHAA	
CCc1oc2cc(O)ccc2c(=O)c1Oc1ccc(F)cc1	5686719	WXFJEKILYHGBGX-UHFFFAOYSA-N	300.285	3.992	0	50	DHAA	
Cn1c(CSc2nncc3ccccc23)nc2ccccc21	12428123	WHHJLPOJPRYBIN-UHFFFAOYSA-N	306.394	3.809	0	50	DHAA	
Cc1ccccc1-c1cnnc(NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1	12712325	CAJCAOFGLGVJND-OWCLPIDISA-N	306.413	3.861	0	50	DHAA	
Cc1ccnc(NC(=O)Nc2ccccc2Br)c1	13745965	KCGNJJOXWKENBB-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
Cc1nc(Nc2ccccc2)[nH]c(=O)c1CCc1ccccc1	16648244	UIULQXDJITYWSS-UHFFFAOYSA-N	305.381	3.607	0	50	DHAA	
Cc1cc(C)c(C)c(OCCCCCCN2CCOCC2)c1	19607307	IXTVIJLQERQYML-UHFFFAOYSA-N	305.462	3.883	0	50	DHAA	
Clc1c(OCCCCN2CCNCC2)ccc2ccccc12	20272857	OTWNFKXIXXIXHR-UHFFFAOYSA-N	318.848	3.557	0	50	DHAA	
Cc1noc(-c2cccc(NC(=O)c3ccccc3Cl)c2)n1	33012767	KASVILMZLWCULE-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
COc1ccc(-c2cc(CN[C@H](C)CC(F)(F)F)on2)cc1	65404851	KKTMRNBGRRREAI-SNVBAGLBSA-N	314.307	3.781	0	50	DHAA	
CC(C)c1nc(N[C@H](C)c2ccc(F)cc2)c2cnn(C)c2n1	72152298	MYRBCNFIDVHRDP-LLVKDONJSA-N	313.380	3.799	0	50	DHAA	
Clc1ccc(-c2nccn2CC2(Cn3cccn3)CC2)s1	77408313	QFDYHXAOAKAVMI-UHFFFAOYSA-N	318.833	3.942	0	50	DHAA	
CC(C)C[C@H](O)C1CCN(C(=O)c2ccn(C(C)(C)C)c2)CC1	82120838	KYVOSWUSEKELCI-KRWDZBQOSA-N	320.477	3.502	0	50	DHAA	
C[C@@H](Nc1ccc(NC(=O)Cc2ccn[nH]2)cc1)c1ccccc1	121438992	CHASEPWHLFUBID-CQSZACIVSA-N	320.396	3.764	0	50	DHAA	
CCCc1cc(O)nc(SCc2csc(C3CC3)n2)n1	124531017	WMZPZJPEBGUGIT-UHFFFAOYSA-N	307.444	3.761	0	50	DHAA	
COc1cccc(NC(=O)CSC2Cc3ccccc3C2)c1	127428682	LJEWYKMVIAKNBP-UHFFFAOYSA-N	313.422	3.534	0	50	DHAA	
CCc1cc(C)c(C(=O)N[C@H](C)c2nc(C3CCCC3)no2)o1	128903132	YAFNEOOHLSVMPK-LLVKDONJSA-N	317.389	3.682	0	50	DHAA	
Cc1c(NC(=O)c2ccc(Cl)o2)cnn1-c1ccccc1	129071612	NNPWSHBPGNUPOI-UHFFFAOYSA-N	301.733	3.679	0	50	DHAA	
CC(C)Sc1c(Cl)cccc1NC(=O)C1CCNCC1	152581266	NYZMJFIZQSEXME-UHFFFAOYSA-N	312.866	3.779	0	50	DHAA	
Cc1cc(NC(=O)CC2CCC(c3ccccc3)CC2)c[nH]c1=O	159167721	BHOKORXLZIVJKB-UHFFFAOYSA-N	324.424	3.986	0	50	DHAA	
CO[C@H](C)CNC(=O)c1cc(N[C@H](C)C(C)C)ccc1Cl	170604401	LUZOTOWJNAHXRT-VXGBXAGGSA-N	312.841	3.561	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCC2)n1	194784706	PUPJPMQOLKJIPW-UHFFFAOYSA-N	311.263	3.608	0	50	DHAA	
CCn1ccc(C(=O)N2CCCC[C@@H]2CCc2cccs2)n1	216018762	BZKDYEYCGCGSOA-CQSZACIVSA-N	317.458	3.592	0	50	DHAA	
CCOC(=O)c1cccnc1SCCCc1cc(CC)no1	253425596	FRTFUGDZZIRCMH-UHFFFAOYSA-N	320.414	3.534	0	50	DHAA	
Cc1nc(-c2ccncc2)nc(N2CCC(F)(F)[C@@H](C)C2)c1C	291172422	RBLCYUULXPCFRB-NSHDSACASA-N	318.371	3.637	0	50	DHAA	
O=C(N=c1cc[nH]cc1)N1CCCC[C@H]1c1ccc(F)cc1F	348849600	UCJCEGRHDYZBEX-INIZCTEOSA-N	317.339	3.541	0	50	DHAA	
O=C(N1CCC[C@@H](C(F)(F)F)C1)C1(c2ccc(F)cc2)CC1	408526005	BYDVDSALCJQYDL-GFCCVEGCSA-N	315.310	3.658	0	50	DHAA	
O=C(NCc1cc(C(F)(F)F)ccc1F)N1C[C@H]2CC[C@H]1C2	426739661	GWJDLBXAEDPLGM-CABZTGNLSA-N	316.298	3.538	0	50	DHAA	
CC[C@H](CCc1ccccc1)NC(=O)c1ccc(C2CC2)nc1O	1147414853	ZBMIASWQYORHOD-MRXNPFEDSA-N	324.424	3.806	0	50	DHAA	
CCCCN(Cc1ccc(C)cc1)C(=O)c1cc(=O)cc(C)o1	1506409249	OSBXATGGQNLQEO-UHFFFAOYSA-N	313.397	3.699	0	50	DHAA	
CCCn1nc(C)c(NC(=O)Cc2ccc(F)cc2Cl)c1C	1529178454	LQJCOMNRWZRDBL-UHFFFAOYSA-N	323.799	3.884	0	50	DHAA	
Cc1ccccc1C(C)(C)NC(=O)C[C@@H](O)c1ccc(F)cc1	2325729984	BXSNLRAHQQKVHJ-QGZVFWFLSA-N	315.388	3.609	0	50	DHAA	
c1ccc2cc(CNc3ccc4c(c3)CNCCC4)ncc2c1	2325777590	MRQXMCWWJWIWNN-UHFFFAOYSA-N	303.409	3.883	0	50	DHAA	
C[C@@H](Cc1cccnc1)Nc1ncc(F)c(-c2ccsc2)n1	2325823150	HCNFCIUDTGOXSW-NSHDSACASA-N	314.389	3.782	0	50	DHAA	
c1ccc2c(c1)CCC[C@H]2n1cc(-c2cccc3c2NCC3)nn1	2325828411	GIBVBIRJPNCOKH-LJQANCHMSA-N	316.408	3.839	0	50	DHAA	
Clc1cccc(C2CN(c3nsc4cnccc34)C2)c1	2325854558	KBNVWVBKWOSYJY-UHFFFAOYSA-N	301.802	3.949	0	50	DHAA	
Cc1cc(C)n(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)n1	116476	PRGDIVKEPJSPMS-SNVBAGLBSA-N	313.184	3.914	0	50	DHAA	
COC(=O)c1cn(C(=O)c2ccc(C)c(C)c2)c2ccccc12	460844	QUXNNXZZXGGGPV-UHFFFAOYSA-N	307.349	3.733	0	50	DHAA	
CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(Cl)cc1	476003	QYXYAWSLCKRDAX-UHFFFAOYSA-N	303.855	3.643	0	50	DHAA	
O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1O	519969	VFTDDVBKZSBJSV-UHFFFAOYSA-N	307.802	3.918	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1oc2ccccc2c1C	1053951	QPDLFKLRTUHVLQ-UHFFFAOYSA-N	315.350	3.842	0	50	DHAA	
O=C(c1ccc(COc2ccccc2Cl)cc1)n1cccn1	2754595	GXNRLGRBFZODMT-UHFFFAOYSA-N	312.756	3.804	0	50	DHAA	
Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1	2867171	MBBRCWANRJMRGC-UHFFFAOYSA-N	324.818	3.721	0	50	DHAA	
Clc1c(OCCNC[C@@H]2CCCO2)ccc2ccccc12	4842749	PAWZGNCMCDPCHJ-AWEZNQCLSA-N	305.805	3.641	0	50	DHAA	
CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(C)cc1	11903296	DZNBBKPRBVBCRO-CQSZACIVSA-N	301.415	3.603	0	50	DHAA	
Cc1ccc(-c2noc(-c3ccc(-n4nncc4C)cc3)n2)cc1	12274824	WURDTXKFCOHDTB-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)sc1-c1ccccc1	16605292	GNPCOOLKXRMNNO-OKILXGFUSA-N	315.438	3.973	0	50	DHAA	
CC(C)c1ccc([C@@H](C)NS(=O)(=O)c2ccccc2)cc1	17030983	PUNLISODXFSFIZ-CQSZACIVSA-N	303.427	3.850	0	50	DHAA	
Cc1nnc(-c2ccc(-c3cccc(-n4cccn4)c3)cc2)o1	67725909	JGZRCFSVZMTKHJ-UHFFFAOYSA-N	302.337	3.898	0	50	DHAA	
CCCc1nc(CN[C@@H]2CCc3ccc(OC)cc3C2)cs1	67833786	BLIMTGPHLHJYNS-OAHLLOKOSA-N	316.470	3.751	0	50	DHAA	
Cc1nc(CN(C)C(=O)c2cc3c(s2)CC[C@H](C)C3)cs1	91503596	NKZFKLPEPQGOLK-JTQLQIEISA-N	320.483	3.910	0	50	DHAA	
c1ccc(Cc2nc(CNc3nnc(C4CC4)o3)cs2)cc1	91625632	NYQCIGKJIJXSII-UHFFFAOYSA-N	312.398	3.606	0	50	DHAA	
O=C(CSCc1ccccc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2	101671785	SVRBVAGZOMOUJS-SLEUVZQESA-N	309.862	3.878	0	50	DHAA	
O=C(CSCc1ccccc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2	101671789	SVRBVAGZOMOUJS-HUBLWGQQSA-N	309.862	3.878	0	50	DHAA	
CCc1ccnc(C(=O)N2CCCc3c(C)ccc(OC)c32)c1	180193288	PNMLCPWPAPJWCB-UHFFFAOYSA-N	310.397	3.554	0	50	DHAA	
COCc1noc(CN2CCCC[C@H]2c2cccc(C)c2C)n1	182369538	BALFDFVKXMQAJL-INIZCTEOSA-N	315.417	3.560	0	50	DHAA	
C[C@H]1CCN(C(=O)Nc2ccncc2F)[C@H]1c1cccc(F)c1	184223131	XCNICYFQMBKQAJ-MEDUHNTESA-N	317.339	3.975	0	50	DHAA	
CCN(Cc1cccs1)Cc1cnc(Br)s1	253431264	UWCUNFUFAMPRFR-UHFFFAOYSA-N	317.277	3.989	0	50	DHAA	
CCCc1occc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@]1(C)O	285365915	FFVAAFONFNNYAK-MDZRGWNJSA-N	319.445	3.778	0	50	DHAA	
Oc1cc(C2CC2)nc(SCc2ccn(C3CCCC3)n2)n1	333113579	YBBSGTOSSXXJSR-UHFFFAOYSA-N	316.430	3.664	0	50	DHAA	
Cn1cncc1[C@@H]1C[C@H](N[C@H]2CCCCC23CCCC3)CCO1	340378358	SAIRNAOXYVMUPF-NJAFHUGGSA-N	317.477	3.733	0	50	DHAA	
CC1(C)C(CNC(=O)c2ccn(C3CCCCC3)n2)C1(C)C	622575679	ZQGIJGJAEYHVDS-UHFFFAOYSA-N	303.450	3.800	0	50	DHAA	
CCCN(Cc1ncccc1C(=O)O)[C@H]1CCc2ccccc2C1	652400538	AVRKVPPNJMFUBN-KRWDZBQOSA-N	324.424	3.549	0	50	DHAA	
Cc1ccc(Br)cc1CCNC(=O)OC(C)(C)C	685944630	JJKCBPGIOOZDII-UHFFFAOYSA-N	314.223	3.825	0	50	DHAA	
Cc1cc(NC(=O)COc2ccccc2C(C)(C)C)ccc1N	854012590	DIWBWENJARJWOD-UHFFFAOYSA-N	312.413	3.892	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](CC(C)(C)C)C2)cc1	1642929715	YYJPEFFQDSRNCZ-AWEZNQCLSA-N	314.429	3.709	0	50	DHAA	
c1ccc(NCCc2nnc3n2C2C[C@@H]4CC3C[C@@H](C2)C4)cc1	1772813122	WROGHLQDVRXZNV-JPQBHMHHSA-N	308.429	3.781	0	50	DHAA	
O=C(Nc1ccc(OCCF)cc1)c1cc(C2CC2)ccn1	1875295541	JHLRAUMELOXUTR-UHFFFAOYSA-N	300.333	3.560	0	50	DHAA	
O=C(O[C@@H]1CCC2(COC2)C1)[C@@H]1CCC[C@@H]1c1ccccc1	2325799602	LDEOYZSDWHESLS-BRWVUGGUSA-N	300.398	3.683	0	50	DHAA	
C[C@H](NC(=O)[C@@]1(C(C)(C)C)CCNC1)c1cccc(C2CC2)c1	2325827809	QXMWLISJKZHQKY-VBKZILBWSA-N	314.473	3.767	0	50	DHAA	
c1cncc(-c2cn(CCc3ccc4ccccc4c3)nn2)c1	2325854519	HZVXDSVBYUOCLJ-UHFFFAOYSA-N	300.365	3.736	0	50	DHAA	
N[C@@H]1CN(Cc2ccc(-c3ccncc3)cc2)Cc2ccccc21	2325858366	KSTLBMFKLFZNHE-OAQYLSRUSA-N	315.420	3.764	0	50	DHAA	
N[C@H]1CN(Cc2ccc(-c3ccsc3)nc2)Cc2ccccc21	2325858485	PKOZYVFUMBWDMC-SFHVURJKSA-N	321.449	3.826	0	50	DHAA	
CC(C)c1ccc(-c2csc(NC(=O)C3(C)COC3)n2)cc1	2356170170	YJBJJBHHVLRYBD-UHFFFAOYSA-N	316.426	3.909	0	50	DHAA	
CC(C)(C)c1cc(C[C@H]2SCNC2=O)cc(C(C)(C)C)c1O	5019	ILMMRHUILQOQGP-CQSZACIVSA-N	321.486	3.719	0	50	DHAA	investigational
Cc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1	281729	YNDPTKFEXLQGTM-UHFFFAOYSA-N	304.271	3.713	0	50	DHAA	
CC(C)(C)c1ccc(CC[C@@H]2OC[C@H](CN3CCCC3)O2)cc1	313347	CIMCOJULBOGSHT-RBUKOAKNSA-N	317.473	3.754	0	50	DHAA	
CCC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl	341982	YMRNRUPDUASOBG-UHFFFAOYSA-N	310.728	3.582	0	50	DHAA	
CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N(CC)CC	384663	QECMPZVZGHCAIZ-UHFFFAOYSA-N	313.463	3.548	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1cc2ccccc2oc1=O)[C@H](C)CC	476310	QRKKQMYJBJAYKB-CHWSQXEVSA-N	301.386	3.832	0	50	DHAA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cc(F)ccc1F)CC2=O	4720645	YKHCTGYPQZAKSW-SJORKVTESA-N	307.340	3.689	0	50	DHAA	
Cc1cc(C)n(CCC(=O)Nc2ccc(Cl)c(Cl)c2)n1	4923804	QLSFDSABEJHJQI-UHFFFAOYSA-N	312.200	3.836	0	50	DHAA	
Cc1ccccc1N1C[C@@H](C(=O)Nc2c(C)cccc2C)CC1=O	8216908	JPXZXJRUYVOLGB-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)c3ccccn3)C2)c1	12049303	GKKOMLKZNPDPSX-KRWDZBQOSA-N	324.424	3.575	0	50	DHAA	
CCC[C@H](C)NC(=O)C1CCN(Cc2cccc(C)c2)CC1	16606814	MJMWCVSFUJDHBD-INIZCTEOSA-N	302.462	3.512	0	50	DHAA	
Cc1ccc(-n2nnc(C(=O)Nc3ccccc3)c2C2CC2)cc1	16625234	RREWVYWAGJKJOG-UHFFFAOYSA-N	318.380	3.705	0	50	DHAA	
Cc1noc(-c2ccccc2NC(=O)c2ccccc2Cl)n1	22458405	OWDLRUDHDUMISY-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
O=C(Nc1cccc(-n2cccn2)c1)c1ccc(F)cc1Cl	45761239	BQVHSRIPDIUHNF-UHFFFAOYSA-N	315.735	3.917	0	50	DHAA	
CC(C)C[C@H]1CN(Cc2cccc3cccnc23)CC[C@@]1(C)O	67724649	OOUMWTSJSCLEGN-AZUAARDMSA-N	312.457	3.854	0	50	DHAA	
CCOc1ccc(C(F)(F)F)cc1-n1ccnc1-c1c[nH]cn1	72437980	BYWPPCXYHRAMFA-UHFFFAOYSA-N	322.290	3.680	0	50	DHAA	
CN(Cc1cccnc1Cl)C(=O)C[C@H]1CCc2ccccc21	91364423	OREHDEVIGZDWBU-CQSZACIVSA-N	314.816	3.814	0	50	DHAA	
O=C(c1ccccc1)[C@H](Cc1ccc(Cl)cc1)n1cncn1	196101373	ZHIOHBGTGCHEBB-INIZCTEOSA-N	311.772	3.598	0	50	DHAA	
Cc1ccc(OC[C@H]2CCCN(Cc3cscn3)C2)cc1	216481324	IBGIJNKNRBLBBH-HNNXBMFYSA-N	302.443	3.743	0	50	DHAA	
O=S(=O)(Cc1cnoc1C1CC1)[C@H]1CCCc2ccccc21	278697617	ZZOLUFAUXPHPQO-INIZCTEOSA-N	317.410	3.544	0	50	DHAA	
CC(=O)N(C1CCC1)[C@H]1CCCN(C[C@@H]2CC=CCC2)CC1	328632929	LPAJUDSVQLGTHT-MJGOQNOKSA-N	304.478	3.598	0	50	DHAA	
O=C(c1cccc(-n2cccc2)c1)N1CCc2ccsc2C1	340612835	RMBVJXMQUOIHRI-UHFFFAOYSA-N	308.406	3.737	0	50	DHAA	
CC(C)CC1(C)CCN(C(=O)c2ccc3c(c2)CCO3)CC1	622603685	JVZNLKSBEJOXNO-UHFFFAOYSA-N	301.430	3.910	0	50	DHAA	
c1ccc(-c2ccc(-c3noc([C@H]4C[C@H]5CC[C@H]4O5)n3)cn2)cc1	647410393	FFHLIVNFDUGLMY-HLLBOEOZSA-N	319.364	3.834	0	50	DHAA	
C[C@@H](NCc1ccc(C2CCCCC2)s1)c1nncn1C	952871997	GIPWVHNSJGJPTJ-GFCCVEGCSA-N	304.463	3.775	0	50	DHAA	
CC(C)N1C[C@H](CN(C)Cc2cccc3ccccc23)CCC1=O	1772805177	HJYJLGRBIKZAFB-KRWDZBQOSA-N	324.468	3.919	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1cccc(F)c1)[C@H]1C[C@@H]1c1ccccc1	1775977817	XOWPGWVXUQQNDU-AITUJVMLSA-N	309.384	3.849	0	50	DHAA	
Oc1cc(C2CCOCC2)nc(-c2cccc(C(F)(F)F)c2)n1	1776003686	DMAPEKXPBGYIGP-UHFFFAOYSA-N	324.302	3.762	0	50	DHAA	
Cc1cccc(-c2ccc(CN3C[C@H]4C[C@@H](O)C[C@H]4C3)cc2)c1	1800414881	XDOMOKJDDKYFBF-WKCHPHFGSA-N	307.437	3.865	0	50	DHAA	
Cc1cccc2cc(-c3nccn3[C@@H]3C[C@@H]4CC[C@H]3O4)c(O)nc12	1857688233	YEPDCUQRHCIPET-NUEKZKHPSA-N	321.380	3.605	0	50	DHAA	
Oc1nccc2cc(-c3cccc(Cn4cccn4)c3)ccc12	1875356254	MHEYMIAOFDXJPS-UHFFFAOYSA-N	301.349	3.852	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)O[C@@H]2CCCc3nccnc32)o1	2325760337	UOEQTTMLYVQWKL-ZJIFHQIHSA-N	324.380	3.827	0	50	DHAA	
COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1	61430	IGJNCQZXFKCBIM-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
COc1ccccc1C(=O)Nc1cccc(Br)c1	129397	WUNXARCUVRHWDJ-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
COc1cc(NC(=O)Nc2ccc(F)cc2F)cc(OC)c1	610811	WVVWPWASOSLGOM-UHFFFAOYSA-N	308.284	3.626	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)NCc1ccc(F)cc1	2531673	VMPWWHCAJLCRJH-UHFFFAOYSA-N	309.793	3.888	0	50	DHAA	
Cc1cc(OCCOCCN2CCCCC2)cc(C)c1Cl	2896206	IDEXVKFORPKFIQ-UHFFFAOYSA-N	311.853	3.838	0	50	DHAA	
CCn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21	4385021	DUVHSQKYEXVOOX-CYBMUJFWSA-N	323.371	3.716	0	50	DHAA	
Cc1ccc(Cl)cc1N[C@H](CC(=O)c1ccccc1)C(=O)O	6278574	IIJIENAIMABCRW-OAHLLOKOSA-N	317.772	3.787	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1ccccc1	6702550	NEKGHDDNTHAJPH-UHFFFAOYSA-N	322.368	3.791	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1ccc(F)cc1	8160416	SMEZNFDVAAZSLK-QGZVFWFLSA-N	315.344	3.636	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)C3CCC3)C2)c1	11769838	UZHROFPQMBDCRL-INIZCTEOSA-N	301.430	3.667	0	50	DHAA	
COc1ccc(-c2[nH]c3ccccc3c2C=O)c(OC)c1OC	12404980	GHNGULOAABSOJT-UHFFFAOYSA-N	311.337	3.673	0	50	DHAA	in-vitro
CSc1ccc(CN2CCN(c3ccccc3F)CC2)cc1	55542996	BBJUZBWNVDRRSW-UHFFFAOYSA-N	316.445	3.870	0	50	DHAA	
CCc1nccn1Cc1nc(-c2cc(F)cc(F)c2)oc1C	67540866	PHZBLRFFEIOWSV-UHFFFAOYSA-N	303.312	3.735	0	50	DHAA	
CC(C)(C)C(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	67643702	KBFSJXAPEUNBFK-ZWKOTPCHSA-N	311.425	3.563	0	50	DHAA	
Cc1cc(Nc2ccc(Cl)c(C(F)(F)F)c2)nc(N)n1	72446711	GGDRJGQUHNGVIA-UHFFFAOYSA-N	302.687	3.783	0	50	DHAA	
Cc1cc2cccc(C(=O)N3CCCC[C@H]3CCN(C)C)c2o1	72473627	OYGQVBRSJFTOMS-INIZCTEOSA-N	314.429	3.688	0	50	DHAA	
Cc1cc(-c2noc([C@H](C)OC[C@@H]3CCCCO3)n2)ccc1F	109557963	BXHQYUXGRZOGNZ-JSGCOSHPSA-N	320.364	3.831	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccc3ccc(Cl)cc3n2)CC(C)(C)O1	177441032	TZKIROWYMUJGBK-LLVKDONJSA-N	318.804	3.528	0	50	DHAA	
CCC[C@]1(COC)CCCN1C(=O)Nc1c(C)noc1C1CC1	194836941	QSGXTJOCGZNISX-QGZVFWFLSA-N	321.421	3.673	0	50	DHAA	
COc1ccc(CN2CCCC3(CCN(C)CC3)CC2)c(F)c1	216292897	AWFXSVKQDYEEJF-UHFFFAOYSA-N	320.452	3.532	0	50	DHAA	
CN(Cc1cccc2cnccc12)C(=O)[C@@H]1C[C@H]1c1ccccc1	221324438	XLZXRIQUHPJDRA-VQTJNVASSA-N	316.404	3.997	0	50	DHAA	
O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)NCc1coc(-c2ccccc2)n1	223093468	ZHPXILDJRBCMEK-KBMXLJTQSA-N	308.381	3.560	0	50	DHAA	
CC(C)(C)n1ncnc1CNC1CC(c2cccc(Cl)c2)C1	253397319	VPVPKUZUMYDUKF-UHFFFAOYSA-N	318.852	3.722	0	50	DHAA	
CSCc1ccc(C(=O)NCc2nc(C(C)(C)C)cs2)o1	299767246	JCXBGXKVVQOVRF-UHFFFAOYSA-N	324.471	3.827	0	50	DHAA	
CC1(C)CCc2ccccc2[C@H](Nc2nnc(C(F)F)o2)C1	330362445	ZNWCMWUTXLDTCA-GFCCVEGCSA-N	307.344	4.523	0	50	DHAA	
Cc1cc([C@H]2CCCN2c2cncc(-c3ccccc3)n2)no1	373177421	IYZOMNKFJVTHCS-QGZVFWFLSA-N	306.369	3.782	0	50	DHAA	
CC[C@H](CN1CCC(OC[C@H]2CCOC2)CC1)c1ccccc1	408514009	HUZNJIMUIFUYTB-ZWKOTPCHSA-N	317.473	3.698	0	50	DHAA	
Cc1ccc(C)c(CC(=O)N2CCO[C@H](C3CCCCC3)C2)c1	622509833	OATJAPFKPQAZQW-IBGZPJMESA-N	315.457	3.654	0	50	DHAA	
C[C@@H]1CCC(=O)N1c1cccc(NC(=O)c2ccsc2)c1	952975348	PLVOWSVSACHLJJ-LLVKDONJSA-N	300.383	3.516	0	50	DHAA	
CCn1ncc(NC(=O)c2ccc3c4c([nH]c3c2)CCCC4)c1C	1506419632	GWXVYZDDLHHEOF-UHFFFAOYSA-N	322.412	3.824	0	50	DHAA	
Cc1cccn2ncc(C(=O)N[C@H](C)c3ccc4[nH]ccc4c3)c12	1772813660	MQLJSJLMKSXLEJ-CYBMUJFWSA-N	318.380	3.615	0	50	DHAA	
Cc1c[nH]c2ccccc2c1=NC[C@@H](C)N(C)c1ccccc1	1875341789	IAWIZWXIVZAHDY-MRXNPFEDSA-N	305.425	3.902	0	50	DHAA	
C=CC(=O)Nc1ccc(N(C)C(=O)c2ccc(Cl)cc2)cc1	1875371264	VIHLNXQWQWRWSD-UHFFFAOYSA-N	314.772	3.741	0	50	DHAA	
CC(C)(C)n1ncn(Cc2ccc(C3CCCCC3)cc2)c1=O	2325863594	PNIXSEYJVJJWQD-UHFFFAOYSA-N	313.445	3.896	0	50	DHAA	
COc1ccc(CNCc2cccc(Br)c2)cc1	172206	FKKISYMHVXVKJI-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
COc1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1	307988	FWDGSSFEXLQQMK-UHFFFAOYSA-N	310.349	3.997	0	50	DHAA	biogenic
Fc1cccc(-c2nnc3sc(-c4cccs4)nn23)c1	385564	VHEIHTMXVSDKPS-UHFFFAOYSA-N	302.359	3.720	0	50	DHAA	
Cc1ccc(N2C[C@H](C(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1	450587	VQRIXNLEELNTLI-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
CCCCC(=O)NC(=S)Nc1ccc(N(CC)CC)cc1C	2852952	UJQLFCDTSXIPEI-UHFFFAOYSA-N	321.490	3.844	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2ccc(C)c(Cl)c2)c1	4699030	UVJQYUXIBJPMPX-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2CCC[C@H](C)C2)ccc1C(C)C	5028973	OJDWWRKFGQIMLD-DOTOQJQBSA-N	305.462	3.590	0	50	DHAA	
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1	5524445	RWPVPOPCPXOFLT-UHFFFAOYSA-N	316.376	3.703	0	50	DHAA	
CC[C@H](OC(=O)/C=C/c1ccccc1)n1nnc2ccccc21	5719027	VAFFAPHZLUQKJO-UJGDBWEASA-N	307.353	3.597	0	50	DHAA	
O=C(NC1CCCCC1)c1cc(F)ccc1Br	7916605	MAFOWVQMXBGYAE-UHFFFAOYSA-N	300.171	3.651	0	50	DHAA	in-vitro
Nc1c(C(=O)Nc2ccc(F)c(F)c2F)sc2ncccc12	10010668	OSXFXONWFWBOMF-UHFFFAOYSA-N	323.299	3.548	0	50	DHAA	
Cc1nc(C)c(CN2CCO[C@H](CC3CCCCC3)C2)nc1C	15074716	GNACTIVIQUSFCU-GOSISDBHSA-N	317.477	3.573	0	50	DHAA	
CO[C@H]1CCCN(Cc2nc(-c3ccccc3Cl)oc2C)C1	19113365	LTEAZARFJXZJBB-ZDUSSCGKSA-N	320.820	3.914	0	50	DHAA	
CSc1ccc2c(C)cc(N[C@H](C)c3nncn3C)nc2c1	32513818	SWIIAHZOGKSMAS-LLVKDONJSA-N	313.430	3.567	0	50	DHAA	
CN(C(=O)c1cc2c(ccc3ccccc32)o1)[C@@H]1CCCC[C@H]1O	72437672	KFBUKNQVZPRJGU-IAGOWNOFSA-N	323.392	3.962	0	50	DHAA	
Cc1cc(C)n([C@@H]2CCN(Cc3coc(-c4ccccc4)n3)C2)n1	97638024	TYAOODCTZLUJDT-GOSISDBHSA-N	322.412	3.602	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@@H](C)c2c(C)n[nH]c2C)c1	131364157	OSOGJMWCFYWIMB-GUYCJALGSA-N	311.429	3.802	0	50	DHAA	
CC(C)c1[nH]ncc1C(=O)Nc1cc(CC2CCCCC2)n[nH]1	189196798	ABNGKFMILAFQSQ-UHFFFAOYSA-N	315.421	3.631	0	50	DHAA	
O=C(NC1(c2cccc(F)c2)CCOCC1)c1ccoc1Cl	192323601	SSMLHRXJQUNOBH-UHFFFAOYSA-N	323.751	3.508	0	50	DHAA	
c1ccc(-c2nnc(CCN[C@H]3CCCc4occc43)o2)cc1	193038669	VEAZDLBHHBWARF-HNNXBMFYSA-N	309.369	3.539	0	50	DHAA	
COc1ccc2c(c1)CCC[C@H]2NC(=O)c1cccn1C1CC1	299757746	MUNLTRXAIQVVAE-QGZVFWFLSA-N	310.397	3.639	0	50	DHAA	
Cc1ccsc1-c1cccc(C(=O)N2CCC[C@@H](N)CC2)c1	299785506	SQTUJEUAPKTJDY-MRXNPFEDSA-N	314.454	3.677	0	50	DHAA	
C[C@@H](NC(=O)c1coc2cc(F)ccc12)c1ccc2n[nH]cc2c1	343441256	IRUYQCMITZGHLO-SNVBAGLBSA-N	323.327	3.939	0	50	DHAA	
Cc1nc(NC(=O)c2cccc(O)n2)cc(-c2ccccc2)c1C	1857736259	HOEJKOYYHVOEAC-UHFFFAOYSA-N	319.364	3.718	0	50	DHAA	
O[C@@H](CCC1CC1)CNc1ncnc2sc3c(c12)CCCC3	2325865193	RIERYCDXWPMGRS-LBPRGKRZSA-N	317.458	3.533	0	50	DHAA	
Fc1ccc([C@H]2C[C@@H](c3ccccc3F)n3ncnc3N2)cc1	222110	YAFAWIGJHODIJD-CVEARBPZSA-N	312.323	3.703	0	50	DHAA	
COc1ccc(NC(=O)OCC(F)(F)C(F)F)cc1Cl	298531	WLVXKHLUGUXRLY-UHFFFAOYSA-N	315.650	3.798	0	50	DHAA	
Cc1cc(C)cc(OCC(=O)Nc2cc(Cl)ccc2O)c1	467089	CRDVZTGNWDJWTO-UHFFFAOYSA-N	305.761	3.680	0	50	DHAA	
Cc1ccc(C)c(Cn2cnc3c(oc4ccccc43)c2=O)c1	3007512	QEALVKFTZHFCLM-UHFFFAOYSA-N	304.349	3.808	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1ccccc1F	6746454	FXDLFMWLMJDSIU-OAHLLOKOSA-N	315.344	3.636	0	50	DHAA	
Cc1cccc2cc(CNC[C@H](C)O)c(-c3cccs3)nc12	12331173	OHRODMRJFYOWFR-ZDUSSCGKSA-N	312.438	3.742	0	50	DHAA	
O=c1cc(O)c2sc3nc4c(c(C(F)F)c3c2[nH]1)CCCC4	12428270	HSSDRRGTFQCLSJ-UHFFFAOYSA-N	322.336	3.660	0	50	DHAA	
NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12	12651458	OXYVXQOWLGYAFM-UHFFFAOYSA-N	324.767	3.844	0	50	DHAA	
Cc1cc(C)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1	15582497	JHVHIHSXNUXMII-UHFFFAOYSA-N	322.452	3.698	0	50	DHAA	
Cc1ccccc1NS(=O)(=O)Cc1c(F)cccc1Cl	16579541	GVZZYECWQWXZSO-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1	19537327	FRIQZWIBPJLZSO-UHFFFAOYSA-N	300.833	3.658	0	50	DHAA	
CCCn1ncc(CN(C)CCOc2cc(C)ccc2C)c1C	55307897	IWMDYZBWHQCSME-UHFFFAOYSA-N	315.461	3.729	0	50	DHAA	
Cc1cnc(Oc2ccccc2CN2CCOCC2)c(Cl)c1	67967458	BWVNPKBPNUOHJQ-UHFFFAOYSA-N	318.804	3.668	0	50	DHAA	
CCOC1CCN(C(=O)COc2ccccc2[C@@H](C)CC)CC1	72006393	ARSBVLVCWFBTCJ-HNNXBMFYSA-N	319.445	3.606	0	50	DHAA	
CO[C@@H](C(=O)N(C)Cc1cccc2ncccc12)c1ccccc1	77542122	FGYUOUBAMKEMPI-LJQANCHMSA-N	320.392	3.581	0	50	DHAA	
C[C@H](Oc1ccc2ccccc2c1)c1nc(-c2cccnn2)no1	91526235	OVHIRRWQNCEDSP-LBPRGKRZSA-N	318.336	3.820	0	50	DHAA	
C[C@@H]1C[C@@H](Nc2ccccc2OCC(F)(F)F)CCN1C	127858955	XCCGGIRRAMMMSR-NEPJUHHUSA-N	302.340	3.522	0	50	DHAA	
Cc1c(C(=O)Nc2cccc(Cl)c2)c(=O)[nH]c2ccccc12	146365292	BLHIEISVYKDHLT-UHFFFAOYSA-N	312.756	3.742	0	50	DHAA	
CC(C)c1nc(C2(NC(=O)C3[C@@H]4CCCC[C@@H]34)CCCC2)no1	175808932	VCGQQXRQWKNGJQ-CHWSQXEVSA-N	317.433	3.515	0	50	DHAA	
O=C(c1ccc(F)cn1)N(CC1CCCCC1)c1ccccn1	183188326	IKPSMABFFFKXFM-UHFFFAOYSA-N	313.376	3.843	0	50	DHAA	
COc1cccc([C@@H]2CCN2C(=O)c2ccc3nc(C)oc3c2)c1	215370113	WICRQCZUUHLACO-KRWDZBQOSA-N	322.364	3.732	0	50	DHAA	
Cc1csc(C(=O)NC2(CC(=O)O)CCCCC2)c1Cl	235959624	LOJDLOOZUHMRSM-UHFFFAOYSA-N	315.822	3.617	0	50	DHAA	
O=C(NCCc1csc(-c2ccccc2)n1)[C@@H]1[C@H]2CCC[C@H]21	246362102	HEQYNDNBQKLIHL-ZSHCYNCHSA-N	312.438	3.515	0	50	DHAA	
O=C(O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(F)(F)F)c1	262351943	VJHJDUSYSIKYIY-VXGBXAGGSA-N	315.291	3.692	0	50	DHAA	
Cc1c(N[C@H]2CCCc3occc32)cnn1C1CCOCC1	333247115	RCQMQMJXOCCAES-HNNXBMFYSA-N	301.390	3.626	0	50	DHAA	
Cc1nc2ncc(-c3ccc([C@@H](C)N4CCCCC4)cc3)cn2n1	426643033	ROGUVSIBYNYXQL-CQSZACIVSA-N	321.428	3.647	0	50	DHAA	
CN(C)Cc1ccc([C@@H]2CCCN2CC2(C)CCOCC2)cc1	952870283	VGJPBGGXZDRVPD-IBGZPJMESA-N	316.489	3.702	0	50	DHAA	
Cc1c(-c2ccccc2)nn(C)c1NC(=O)c1cccn1C1CC1	1506415608	PUBPJWWFUBGEAM-UHFFFAOYSA-N	320.396	3.784	0	50	DHAA	
CN(CC[C@@H]1CCOC1)CC1(N2CCCCC2)CCCCC1	1506427395	WCXQPPCJAZYMMP-GOSISDBHSA-N	308.510	3.534	0	50	DHAA	
Cc1cnn(C2CCCC2)c1NC(=O)c1cccc(F)c1F	1529196734	GAYZVESPEMZHJQ-UHFFFAOYSA-N	305.328	3.837	0	50	DHAA	
Nc1ccc2c(=N[C@@H]3C[C@@H]4c5ccccc5CC[C@H]43)[nH]ccc2c1	1875341982	RLOUONYXYORXOQ-VAMGGRTRSA-N	315.420	3.769	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@@H]2C[N@@]2CC2CC2)cc1	1875385341	RASXTQIIABQQKB-GHTZIAJQSA-N	309.409	3.739	0	50	DHAA	
COc1ccc(Cc2nnc(NC(=O)CC(C)(C)C)s2)cc1	74072	VWKMMOSIWDNNLP-UHFFFAOYSA-N	319.430	3.512	0	50	DHAA	
COc1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1	122884	XSZFNGBSMIARBY-SFHVURJKSA-N	313.422	3.512	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC[C@@H](O)c1ccccc1	305284	BOFYRDCZLTUHJH-OAHLLOKOSA-N	320.845	3.668	0	50	DHAA	
O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@H]1CCCO1	367908	ZUBWLIBXNDBLPV-MRXNPFEDSA-N	308.337	3.612	0	50	DHAA	
COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CCC1	371505	LUGPYZXWGDKOQS-UHFFFAOYSA-N	315.394	3.940	0	50	DHAA	
O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1	393086	WHLDECCXYMPRNL-UHFFFAOYSA-N	317.707	3.781	0	50	DHAA	biogenic
CC[C@@H](Sc1ccccn1)C(=O)Nc1ccc(C(C)=O)cc1	550533	KPEFQVIPCHSNMJ-OAHLLOKOSA-N	314.410	3.794	0	50	DHAA	
Cc1ccc(SCC(=O)Nc2nnc(CC(C)C)s2)cc1	620055	FMQODYDIRPOGCE-UHFFFAOYSA-N	321.471	3.776	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)cc1	1079214	HKDFTGGQVNXGKB-UHFFFAOYSA-N	322.408	3.920	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1	1808010	AKFSDCQLCQBKQP-MDWZMJQESA-N	309.365	3.905	0	50	DHAA	
COc1ccc(-c2cc(CN3CCc4ccccc43)on2)cc1	4709948	ZATBHJJVMASTNM-UHFFFAOYSA-N	306.365	3.913	0	50	DHAA	
Cc1occc1C(=O)Nc1ccn(Cc2ccc(Cl)cc2)n1	4750445	DIPVRIFTJVZORE-UHFFFAOYSA-N	315.760	3.739	0	50	DHAA	
CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1O	5686760	RPPMBBAYGACGOV-UHFFFAOYSA-N	320.348	3.615	0	50	DHAA	biogenic
Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C)CC2)c(C)c1	6715651	YZJFNDFOTJHADS-UHFFFAOYSA-N	322.452	3.883	0	50	DHAA	
COc1cccc([C@H](C)n2c(=S)[nH]c3ccccc3c2=O)c1	7276945	DSAAEEHHINMHJB-NSHDSACASA-N	312.394	3.677	0	50	DHAA	
Fc1ccccc1CN1CCC[C@H](NCCc2ccccc2)C1	19836566	KDCAQERTCVPUAM-IBGZPJMESA-N	312.432	3.622	0	50	DHAA	
Cc1ccc(N2CCC[C@H](c3[nH]ncc3-c3ccccc3)C2)nn1	67695844	QZRXHNSKKQPOJW-INIZCTEOSA-N	319.412	3.559	0	50	DHAA	
Cc1oc(-c2cccs2)nc1CN(C)[C@@H](C)c1ccon1	67851599	DCYNBWFXUOKPOG-JTQLQIEISA-N	303.387	3.893	0	50	DHAA	
c1ccc(Cn2ccnc2[C@@H]2CCCN(c3ccccn3)C2)cc1	82100487	SWFNKSFHTMIJTI-GOSISDBHSA-N	318.424	3.710	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CC(Oc4ccccc4)C3)oc2c1	91487094	MINIPRYTTOQETQ-UHFFFAOYSA-N	321.376	3.953	0	50	DHAA	
Cc1cccc(-n2ccnc2SCc2cnc(Cl)cn2)c1	170610419	WIGQIWXXKSACJR-UHFFFAOYSA-N	316.817	3.916	0	50	DHAA	
CCCO[C@H]1CCCN(C(=O)Nc2ccc(C)nc2C)CC1	176739227	SBOLBOPKNAADJK-HNNXBMFYSA-N	305.422	3.511	0	50	DHAA	
COCC1(NC(=O)[C@@]2(c3ccccc3F)CC2(C)C)CCCC1	215271059	SODRJCFPQWXKPU-IBGZPJMESA-N	319.420	3.569	0	50	DHAA	
c1ccc([C@H]2CCCCN2Cc2cnc(-c3ccco3)nc2)nc1	215786693	KUVQYTNASZQKAP-QGZVFWFLSA-N	320.396	3.859	0	50	DHAA	
Cc1cc(Cl)nc(COC(=O)CCc2ccc(F)cc2)c1	225857375	YGWDCLBFASRLCR-UHFFFAOYSA-N	307.752	3.859	0	50	DHAA	
Cc1cccc(OCCCC(=O)Nc2ccc3nc[nH]c3c2)c1	240244233	DLCFREAIHMMSHQ-UHFFFAOYSA-N	309.369	3.669	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H](c1ccccc1)c1nc(C2CC2)no1	263618103	RGIPLDIHLYPLJA-ZDUSSCGKSA-N	315.373	3.561	0	50	DHAA	
COc1cccc([C@@H]2CCCN2C(=O)NCC2CC(F)(F)C2)c1	291964742	PVAITYPHVHZUIR-HNNXBMFYSA-N	324.371	3.587	0	50	DHAA	
C[C@H](Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1F	340721052	MHYXSKDQYVLNHW-LLVKDONJSA-N	315.323	3.589	0	50	DHAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)Cn1ccc2ccccc21	349496001	WETNMPXANVMWAA-UHFFFAOYSA-N	322.364	3.595	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3o2)n1C	371975212	SRKGIVTVQYHFNB-OAHLLOKOSA-N	323.396	3.842	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)C[C@H](N)c2ccccc2)cc1	378204602	WMZMXVNUTHYRKV-OALUTQOASA-N	308.425	3.749	0	50	DHAA	
CCOC[C@H]1CCCCN1C(=O)C[C@H](C)c1ccccc1OC	408520082	CBLUTAXUAINVRX-JKSUJKDBSA-N	319.445	3.606	0	50	DHAA	
CC(C)[C@@H](NC1CCN(Cc2ccco2)CC1)c1cccnc1	534664728	MXSFCSVPWZETIJ-LJQANCHMSA-N	313.445	3.626	0	50	DHAA	
FC(F)(F)c1ccccc1CCN[C@H]1CCCc2c[nH]nc21	857850306	QQMGZZBXDVETPH-AWEZNQCLSA-N	309.335	3.638	0	50	DHAA	
CN=[S@@](C)(=O)c1cccc(NCc2cc(F)cc(OC)c2)c1	864014394	PLGKEPAIOZCNMH-QFIPXVFZSA-N	322.405	3.533	0	50	DHAA	
C[C@H](c1ccccn1)N(C)C(=O)c1cnoc1-c1ccccc1	1506421189	GLBZLOHQJXEBOH-CYBMUJFWSA-N	307.353	3.570	0	50	DHAA	
O=C(/C=C/c1cncs1)Nc1cc(Cl)c(Cl)cc1O	2325734109	IDJBHMWMSMMQHJ-OWOJBTEDSA-N	315.181	3.807	0	50	DHAA	
Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cn1	190439	MJAHSTXRORPHPU-UHFFFAOYSA-N	317.454	3.704	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1	349938	OFOCYFHKXGXVAH-UHFFFAOYSA-N	319.389	3.818	0	50	DHAA	
O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)C1CC1	618985	IIRCUWFXYYBFDD-UHFFFAOYSA-N	305.337	3.752	0	50	DHAA	
CC(=O)Nc1cccc(-c2csc(NCc3ccco3)n2)c1	813400	AOPRXHZBVBYBNH-UHFFFAOYSA-N	313.382	3.974	0	50	DHAA	
OCCNCCCCCCOc1ccc(Cl)cc1Cl	2898220	LOJOHTCWEAWBME-UHFFFAOYSA-N	306.233	3.515	0	50	DHAA	
Cc1ccc(-c2noc(CN(C(=O)C(C)(C)C)C(C)C)n2)cc1	4487176	CDQAQEPCCZMXCJ-UHFFFAOYSA-N	315.417	3.828	0	50	DHAA	
O=C(CCc1ccccc1)Nc1ccc(Cl)cc1C(=O)O	4599971	LEEWQBUIBZRRAF-UHFFFAOYSA-N	303.745	3.610	0	50	DHAA	
CC(=O)N1CC[C@@]2(CCCN(Cc3ccc(C(C)C)cc3)C2)C1	12387687	IORYGDDQGSJWQI-HXUWFJFHSA-N	314.473	3.644	0	50	DHAA	
COc1cccc(CCNCc2ccc(Br)cc2)c1	19720338	RZTSEAAVCISPTJ-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
C[C@H](Cc1ccc2c(c1)OCO2)c1nccn1Cc1ccoc1	67771258	BHEPLXZPSIBLFC-CYBMUJFWSA-N	310.353	3.599	0	50	DHAA	
OC1(CCn2ccnc2-c2c(F)ccc(F)c2F)CCCC1	72420032	GRKVUNSEPJJNDV-UHFFFAOYSA-N	310.319	3.663	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](n1ccnc1-c1nccn1C)CC(C)(C)O2	77285026	KVEVTXLGSAVESP-HNNXBMFYSA-N	322.412	3.743	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(Cc2cnn(C)c2C)C1	91620157	ILRDVSKNWUXTIE-SFHVURJKSA-N	303.450	3.604	0	50	DHAA	
CCCc1cnc(C)nc1C[C@H]1COc2cc(OC)ccc2C1	95529090	UDAAZTURZFSFJH-AWEZNQCLSA-N	312.413	3.540	0	50	DHAA	
CC(C)CNC(=O)[C@@H](C)N[C@H](C)c1cccc(C(F)(F)F)c1	151497970	PSSWKDWNGFYSJB-VXGBXAGGSA-N	316.367	3.517	0	50	DHAA	
CC[C@@H]1C[C@@H](C(=O)N(CC(F)(F)F)c2ccccc2)CCO1	180281192	OLNMVKKTTGZBSP-GXTWGEPZSA-N	315.335	3.787	0	50	DHAA	
CCOc1ccc(-c2ccc(CN3CC[C@@H](COC)C3)o2)cc1	215734549	FGZGADQLFROULV-OAHLLOKOSA-N	315.413	3.814	0	50	DHAA	
CCN(Cc1cc(CN2CCCCC2)cs1)C[C@@H]1CCCO1	223305020	FDCKORKLUALIKT-KRWDZBQOSA-N	322.518	3.735	0	50	DHAA	
Cc1cc(-c2csc(CN(C)C)n2)c(C)n1CC(F)(F)F	241969563	UXNDXDVSVJYNGM-UHFFFAOYSA-N	317.380	3.852	0	50	DHAA	
CC(C)[C@@H]1CCCN1C(=O)c1cccc(NC(=O)[C@H]2C[C@H]2C)c1	252310984	RUIWJDGPKKFHRA-COXVUDFISA-N	314.429	3.542	0	50	DHAA	
C[C@@H](OC[C@@H]1CC1(Cl)Cl)OC[C@H]1CC1(Cl)Cl	252694808	QIVGZPUEXCALGR-WHUPJOBBSA-N	308.032	3.753	0	50	DHAA	
CO[C@@]1(C)CCCN(c2cncc(-c3cccs3)n2)CC1	293113738	QKMVQSXPBPNPFN-INIZCTEOSA-N	303.431	3.601	0	50	DHAA	
Cc1ccsc1[C@@H](CO)Nc1ncnc2scc(C)c12	413184545	XXUPEZNEBSPRTK-SNVBAGLBSA-N	305.428	3.515	0	50	DHAA	
O=C(O)c1ccoc1CN1CCC(Cc2cccc(F)c2)CC1	652397631	JLJRQLXEYHIBPG-UHFFFAOYSA-N	317.360	3.572	0	50	DHAA	
Cc1noc(COc2ccc(OC[C@@H]3CC[C@@H]4C[C@@H]4C3)cc2)n1	663977198	SUBHMKOYJBWCMA-KFWWJZLASA-N	314.385	3.772	0	50	DHAA	
O=C(Nc1ccc(Cl)nc1)c1cc2ccccc2c(=O)s1	825558917	HWQJZUSFRKSTIS-UHFFFAOYSA-N	316.769	3.562	0	50	DHAA	
Cc1c(C(=O)N[C@@H]2CCOC23CCCC3)oc2ccc(F)cc12	890425229	GGGBKKNIEUBOJN-OAHLLOKOSA-N	317.360	3.712	0	50	DHAA	
Cc1cc2ncc([C@H](C)N[C@H](c3ccccn3)C3CC3)c(C)n2n1	903338429	HULOXUVBPNEDIH-DJJJIMSYSA-N	321.428	3.543	0	50	DHAA	
CN1Cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C1=O	1235938027	BFNBOUGCMITKCM-UHFFFAOYSA-N	307.271	3.838	0	50	DHAA	
Cc1ccc(NC(C)(C)C(=O)N[C@H](C)c2ccc(C)nc2)cc1	1506405110	KYECBCFNSKGLBZ-OAHLLOKOSA-N	311.429	3.766	0	50	DHAA	
CCc1nn(C)c(NC(=O)CCCc2cccs2)c1CC	1529126077	WGCUHHOMMNFLKI-UHFFFAOYSA-N	305.447	3.568	0	50	DHAA	
Cc1ncc(Cl)c(N[C@H](C)c2ccc3c(c2)OCCCO3)n1	1704336934	MVTSHTZBEPAPBQ-SNVBAGLBSA-N	319.792	3.773	0	50	DHAA	
CC(C)(C)SCc1nnc2sc(-c3cccs3)nn12	1772491167	LOCVAPYJZMJYKG-UHFFFAOYSA-N	310.473	3.946	0	50	DHAA	
COC[C@H](C)n1ccnc1-c1ccc2cccc(Cl)c2n1	1857687627	XBPUACYCWANCJI-NSHDSACASA-N	301.777	3.959	0	50	DHAA	
CCn1c(SC[C@]23C[C@H]2COC32CCC2)nc2cnccc21	1875282356	ZRGGGVOXSJHSNQ-BLLLJJGKSA-N	315.442	3.503	0	50	DHAA	
C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccc4ccccc4c3)N2C1	2325864511	QPXZQJPLBDGUOH-CLCXKQKWSA-N	307.441	3.961	0	50	DHAA	
CN(C)C(=S)Sc1cc(Cl)nnc1-c1ccccc1	332080	TUISNQXJLSYDDO-UHFFFAOYSA-N	309.847	3.736	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1OC	439769	RBMKITBHKKVZCN-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
CC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	461436	DATCMWTYOPUOBV-LBPRGKRZSA-N	317.772	3.949	0	50	DHAA	
Cc1occc1C(=O)Nc1ccccc1NC(=O)c1ccoc1C	474873	KVGPOWRCNUQFHY-UHFFFAOYSA-N	324.336	3.994	0	50	DHAA	
FC(F)(F)c1ccccc1-n1c(S)nnc1-c1cccnc1	1267164	WILBDEJKVITJEP-UHFFFAOYSA-N	322.315	3.637	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(O)cc2)on1	3907799	JNTWTSSNWJGNPQ-UHFFFAOYSA-N	316.263	3.578	0	50	DHAA	
Fc1ccc(CNC(=S)NCCc2ccc(Cl)cc2)cc1	7351537	GXQVXCIXWBYDAT-UHFFFAOYSA-N	322.836	3.686	0	50	DHAA	
CCN(C)C(=O)c1csc2nc(-c3cccc(Cl)c3)cn12	12300376	AVEKOASPJJWSQQ-UHFFFAOYSA-N	319.817	3.808	0	50	DHAA	
Fc1ccc(F)c(CN2CCN(c3cccc(Cl)c3)CC2)c1	55291838	PTVZWPDDSROPLV-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CSc1ccc(CN(C/C=C/c2ccco2)CCO)cc1	55360236	VWPVCWYOZDLAGS-DUXPYHPUSA-N	303.427	3.509	0	50	DHAA	
FC(F)(F)c1cccc(CN2CC[C@@H](N3CCCCC3)C2)c1	97553366	YYJRMPFMILXOAZ-MRXNPFEDSA-N	312.379	3.766	0	50	DHAA	
CC[C@H]1CN(c2ccccc2)CCN1c1ccnc(C(C)C)n1	170596005	XVHNECZRQZOVPV-INIZCTEOSA-N	310.445	3.705	0	50	DHAA	
COc1cc(SC)ccc1NC(=O)N1C[C@H]2CCC[C@@H]2C1	192679521	ZXVYTBQCMGQYKO-VXGBXAGGSA-N	306.431	3.681	0	50	DHAA	
CC(C)c1ccc([S@@](=O)Cc2nnc(C3CCC3)n2C)cc1	194523881	BDNHIVPIAFYVBJ-QFIPXVFZSA-N	317.458	3.514	0	50	DHAA	
C[C@@H](c1ccon1)N(C)C(=O)C1(c2ccc(Cl)cc2)CCC1	215592196	MXLYCFPVLPXXEV-LBPRGKRZSA-N	318.804	3.969	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)N2CC[C@@H]2c2ccc(F)cc2)c1C	223326546	HLJNWXFHKGFIOA-OAHLLOKOSA-N	314.360	3.560	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCC[C@H](c2ccccc2)CC1	242178769	XASBPFSDZBCRQV-HNNXBMFYSA-N	310.397	3.962	0	50	DHAA	
CO[C@@H](C)c1noc(CN2CCC[C@H]2CC2CCCCC2)n1	245458450	CUPFNUOVBVZQBI-ZFWWWQNUSA-N	307.438	3.712	0	50	DHAA	
CC[C@H](Cc1ccccc1)NC(=O)Nc1ccc(COC)cc1	252496297	PGEQGSWEZATKTE-QGZVFWFLSA-N	312.413	3.976	0	50	DHAA	
CC(C)c1ccc(C(=O)Nc2nncn2C2CC2)cc1Cl	286023812	ZTNIGIBEWBGPMS-UHFFFAOYSA-N	304.781	3.642	0	50	DHAA	
c1ccc(CCN(Cc2cccnc2)C[C@@H]2CCCOC2)cc1	349060333	FGVWAZUCKNPELL-FQEVSTJZSA-N	310.441	3.553	0	50	DHAA	
CCc1nc2c(s1)[C@@H](N(C)Cc1ccoc1C(=O)O)CCC2	652431581	BRAKEHYXTNJCHR-LBPRGKRZSA-N	320.414	3.506	0	50	DHAA	
COc1cc(NC(=O)c2cccc(Cl)c2Cl)ccc1O	798100460	UQHCTKTVSFRFQB-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
c1ccc2c(-c3nnc(Sc4cnccn4)o3)cccc2c1	1472703295	JDTDVMPRIMJZOD-UHFFFAOYSA-N	306.350	3.831	0	50	DHAA	
Cn1nnc2c(-c3ccc(F)c(OC(F)(F)F)c3)cccc21	1875317935	GRZHRXIPXMUXQL-UHFFFAOYSA-N	311.238	3.673	0	50	DHAA	
c1cc(CN2CC[C@H](c3nncs3)C2)cc(-c2ccncc2)c1	2325810895	MMMWUJSQXWPGDP-KRWDZBQOSA-N	322.437	3.590	0	50	DHAA	
Cc1cc(C(=O)NCCc2ccccc2O)c2c(c1)[C@@H](C)CCN2	2325842139	PLTLXALGCFPDTL-AWEZNQCLSA-N	324.424	3.592	0	50	DHAA	
OCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl	1926863	ZXTXFLFVIQBHAE-UHFFFAOYSA-N	307.180	3.884	0	50	DHAA	
Cc1ccc(C(=O)CSc2nc(-c3ccco3)n[nH]2)c(C)c1	2501168	NXYVDMIMOBWIPF-UHFFFAOYSA-N	313.382	3.657	0	50	DHAA	
COc1cc(CO)c(OCC[C@@H](C)CCCC(C)C)cc1CO	5019796	GJZCNHVEHFDYEK-HNNXBMFYSA-N	324.461	3.911	0	50	DHAA	
C[C@@H]1CCc2c(sc3nc(-c4cccs4)[nH]c(=O)c23)C1	5093167	NFUCLQCLNTZORC-MRVPVSSYSA-N	302.424	3.838	0	50	DHAA	
C[C@@H](O)c1ccc(-c2ccc(CNCc3cccnc3)o2)cc1	7277244	AUHOPPRNXFYVDO-CQSZACIVSA-N	308.381	3.685	0	50	DHAA	
Fc1ccc(CNC(=S)NCCc2cccc(Cl)c2)cc1	7376668	HSKRYYTVTFEOQO-UHFFFAOYSA-N	322.836	3.686	0	50	DHAA	
CCOC(CSc1ccccc1Br)OCC	8700424	SDZIZUSDBKSUJL-UHFFFAOYSA-N	305.237	3.940	0	50	DHAA	
Fc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1	9007989	ISIMEPKJLAPKAF-UHFFFAOYSA-N	305.316	3.698	0	50	DHAA	
COc1ccc(CSCC(=O)N(C)c2ccccc2)cc1	13668341	LWSUMFJHHOBLPY-UHFFFAOYSA-N	301.411	3.591	0	50	DHAA	
Cc1ccccc1CN1C(=O)CC[C@@H]1CCNCc1ccccc1	14879796	OJAKOFWRBNSKAI-HXUWFJFHSA-N	322.452	3.666	0	50	DHAA	
CCc1ccccc1NC(=O)N[C@H](C)c1ccc2c(c1)OCO2	15934233	JVUDILUHTONWNU-GFCCVEGCSA-N	312.369	3.860	0	50	DHAA	
CC(C)C(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2F)C1	20856534	DGUIXPIIBQIKDY-CYBMUJFWSA-N	315.392	3.578	0	50	DHAA	
CCn1nccc1[C@H]1CCCN1C(=O)Nc1ccc(C)c(C)c1	21791744	ZPOFQHYLXOHSAF-MRXNPFEDSA-N	312.417	3.889	0	50	DHAA	
CC(C)N1C[C@@H](c2nc(-c3ccc(Cl)s3)c[nH]2)CC1=O	23398119	BCRGADJEAMRMTA-VIFPVBQESA-N	309.822	3.516	0	50	DHAA	
O[C@](CCCN1CCCCC1)(c1ccccc1)c1ccccn1	29557240	AMDGFYHJCHHTOS-HXUWFJFHSA-N	310.441	3.584	0	50	DHAA	
CC1(C)CC(=O)c2c(nc3ccc(Br)cc3c2N)C1	35327882	QFKYVWSZERMZGJ-UHFFFAOYSA-N	319.202	3.735	0	50	DHAA	
CCCCc1cn(C2CCN(C3CCCCCC3)CC2)nn1	48135044	MVRBGFRYDQLNMY-UHFFFAOYSA-N	304.482	3.980	0	50	DHAA	
Cc1ccc(OCCN(C)Cc2c(C)nn(C)c2Cl)c(C)c1	55358880	LYURAHRKOKJCOZ-UHFFFAOYSA-N	321.852	3.510	0	50	DHAA	
c1ccc(-c2cnn3c(-c4ccc5c(c4)OCO5)ccnc23)cc1	67631136	IYUYUUHXJGJACL-UHFFFAOYSA-N	315.332	3.792	0	50	DHAA	
COc1cccc([C@@H](C)NC2CCC3(CCNCC3)CC2)c1	67956132	QFDHIXYXQYUVKA-OAHLLOKOSA-N	302.462	3.658	0	50	DHAA	
c1csc(-c2nccn2Cc2ccccc2-n2cccn2)c1	71759653	RKAFMMPZQDDCRN-UHFFFAOYSA-N	306.394	3.846	0	50	DHAA	
Cc1sc2ccccc2c1CN1CCC[C@H](CCC(N)=O)C1	72133190	MZPVUHWHWIWDMW-CQSZACIVSA-N	316.470	3.687	0	50	DHAA	
CC(C)c1noc(-c2ccc(N[C@@H](C)Cc3ccncc3)nc2)n1	72476580	JOZNIBIYCMJKDR-ZDUSSCGKSA-N	323.400	3.693	0	50	DHAA	
C[C@@]1(CC(=O)Nc2ccccc2)NCCc2c1[nH]c1ccccc21	96028085	OVVJGBCTEJFQJK-FQEVSTJZSA-N	319.408	3.558	0	50	DHAA	
Cc1ccccc1OC1CCN(Cc2cncn2C(C)C)CC1	97805591	PJQNVRBYTSVAFJ-UHFFFAOYSA-N	313.445	3.816	0	50	DHAA	
Cc1ccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c(C)n1	128756267	ZKZYMKHXJHJWAF-UHFFFAOYSA-N	304.415	3.623	0	50	DHAA	
Cc1ccc(C)c([C@H]2CCCN2C(=O)Nc2cnns2)c1	192332948	OUGMZCVXFMBXEQ-CYBMUJFWSA-N	302.403	3.524	0	50	DHAA	
Cc1ccc(NC[C@H](C)c2ccccc2)cc1NS(C)(=O)=O	194125595	VJAYDULMTGFLPU-AWEZNQCLSA-N	318.442	3.582	0	50	DHAA	
COc1ccc(CC(=O)OC2(Cc3ccc(F)cc3)CC2)cc1	225608109	GOORAFPKBFLDAZ-UHFFFAOYSA-N	314.356	3.695	0	50	DHAA	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N[C@H](C)[C@H]2COc3ccccc32)c1	252517274	DMQJDKSIQNETFL-GRGSLBFTSA-N	321.420	3.779	0	50	DHAA	
CC(C)CCn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)nn1	252527458	CPPXMNLQIJHNIA-DOTOQJQBSA-N	318.465	3.509	0	50	DHAA	
CCC1(C(=O)N[C@H]2CC[C@H](c3ccc(F)cc3)C2)CCOCC1	253420419	ISVFVGWUHPSYQB-RDJZCZTQSA-N	319.420	3.785	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1cc(C(C)=O)c(C)nc1C)[C@H](C)CC	331113228	JIWYURCIVGSTSA-VXGBXAGGSA-N	304.434	3.940	0	50	DHAA	
CCc1c(NCc2nc(C)ccc2O)cnn1-c1ccccc1C	359814306	YSFVBSOULBOXPK-UHFFFAOYSA-N	322.412	3.764	0	50	DHAA	
Fc1ccc(N2CCC(NCCCOC3CCCC3)CC2)cc1	534673599	JTBHHYLDQBUNNY-UHFFFAOYSA-N	320.452	3.733	0	50	DHAA	
Cc1ccc(C)c(CC(=O)N2CCO[C@@H](C3CCCCC3)C2)c1	622509834	OATJAPFKPQAZQW-LJQANCHMSA-N	315.457	3.654	0	50	DHAA	
CC(C)c1ncsc1C(=O)N[C@@H](CF)c1ccc(F)cc1	634532866	CBJILKQAPOQAHM-LBPRGKRZSA-N	310.369	3.846	0	50	DHAA	
CN(Cc1ccc2ncccc2c1)C1CSCCSC1	670436534	BMYSRDXCIUZPRS-UHFFFAOYSA-N	304.484	3.515	0	50	DHAA	
Cc1cc2cc(NC(=O)CCC(=O)NC3CCCC3)ccc2o1	952868707	ROXVRCUVEZTMGR-UHFFFAOYSA-N	314.385	3.519	0	50	DHAA	
CCN(Cc1ccc(-c2ccccn2)cc1)C[C@@H]1CCN(C)C1	952973919	YWRLRDQAKOIOQR-GOSISDBHSA-N	309.457	3.522	0	50	DHAA	
Cc1cccc(CN(C(=O)CCCC(=O)O)C2CCCCC2)c1	1506399649	ILWNJASMWZZWPF-UHFFFAOYSA-N	317.429	3.911	0	50	DHAA	
CS[C@@H](NC(=O)c1ccc(F)cc1)C(Cl)(Cl)Cl	1857799359	YIELMJNXWBPCHA-SECBINFHSA-N	316.612	3.615	0	50	DHAA	
C=CC(=O)N(Cc1ccccc1COC)[C@H]1CCCC(F)(F)C1	1875382908	WXVOVOMZAXGIRV-INIZCTEOSA-N	323.383	3.926	0	50	DHAA	
COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc(Cl)cc1	101922	XYAAQJKEZMCKFZ-OAHLLOKOSA-N	319.744	3.638	0	50	DHAA	
O=C(c1ccc(F)cc1)c1coc2ccc(Cl)cc2c1=O	193359	NAMZMKBWIMQZSZ-UHFFFAOYSA-N	302.688	3.817	0	50	DHAA	
COc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1	263540	PBBWYCAMPRXCHF-UHFFFAOYSA-N	316.430	3.708	0	50	DHAA	
Cc1nc2ccccn2c1C(=O)Nc1cccc(C(F)(F)F)c1	289641	GIIFANNBWRNJOM-UHFFFAOYSA-N	319.286	3.914	0	50	DHAA	
O=C(Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1	298339	RKXVLKARTSYWEU-UHFFFAOYSA-N	313.360	3.981	0	50	DHAA	
Cc1ccc(-c2nnc3sc(Cc4ccccc4)nn23)cc1	383169	PKURUMZGHRJOJT-UHFFFAOYSA-N	306.394	3.752	0	50	DHAA	
COc1ccc2oc(=O)c(C(=O)Nc3cccc(C)c3C)cc2c1	450395	ZRLWUFUXGAWMNB-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
Cc1cccnc1NC(=S)NC(=O)c1cccc2ccccc12	450471	AASDIRFQUHOTAY-UHFFFAOYSA-N	321.405	3.670	0	50	DHAA	
COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2Cl)c1	451203	LTLAVLDTCQUBFZ-NSHDSACASA-N	319.788	3.848	0	50	DHAA	
COC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1C	460961	SQVKHQVQNUUUSS-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
O=C(CC[C@@H]1COc2ccccc2O1)Nc1ccccc1Cl	528631	VDNHXCGUUUHVBK-GFCCVEGCSA-N	317.772	3.899	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2)cc1	610720	QWJBXGCELYRJJO-GFCCVEGCSA-N	319.788	3.605	0	50	DHAA	
CSc1ccc([C@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1	615845	XSMZQZLSHJULML-GFCCVEGCSA-N	313.378	3.611	0	50	DHAA	
CCOC(=O)c1c(C)nn(-c2cc(Cl)ccc2Cl)c1C	4038238	OGSJIKGCZXHAFJ-UHFFFAOYSA-N	313.184	3.973	0	50	DHAA	
O[C@@](c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl	4099016	SAPGTCDSBGMXCD-KRWDZBQOSA-N	314.747	3.553	0	50	DHAA	biogenic,in-vitro
CCCC[S@@](=O)[C@@H]1CCCC[C@@H]1OC(=O)c1ccccc1	4187948	MJWQPVCTXDHHDO-MRUHUIDDSA-N	308.443	3.703	0	50	DHAA	
c1ccc(CCc2nn3c(-c4cccs4)nnc3s2)cc1	4511857	HHFRVRJHGRNUAU-UHFFFAOYSA-N	312.423	3.700	0	50	DHAA	
CC[C@H]1CN(Cc2ccsc2)Cc2cc(OC)ccc2O1	14994089	GQAFMSBNPJFTPG-HNNXBMFYSA-N	303.427	3.930	0	50	DHAA	
O=C(Nc1c[nH]c2ccccc12)c1cc(-c2ccccc2F)n[nH]1	19782412	XNDGEAYLNVTNEJ-UHFFFAOYSA-N	320.327	3.949	0	50	DHAA	
Oc1cccc([C@H](O)CNCc2ccc(-c3ccccc3)cc2)c1	19871827	UECKKYNEEBRMIL-OAQYLSRUSA-N	319.404	3.882	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)C(=O)c1cc(Cl)nc(Cl)c1	121276670	SJYRLWXTTYIDAG-VIFPVBQESA-N	310.184	3.617	0	50	DHAA	
CN(CCC1CC1)Cc1nnc(-c2cc3c(s2)CCCC3)o1	121784445	YVPWAFVMLGVSNQ-UHFFFAOYSA-N	317.458	3.909	0	50	DHAA	
c1ccc(C[C@H]2CCC[C@@H]2NCc2nnc(-c3ccco3)o2)cc1	170612368	IEEZYUITRLTGHI-CVEARBPZSA-N	323.396	3.831	0	50	DHAA	
CC1(C)CCCC[C@@H]1NC(=O)N1CCC(C(F)(F)F)CC1	176797666	JIPZPOXHVNLYFU-LBPRGKRZSA-N	306.372	3.939	0	50	DHAA	
CCC(CC)[C@H](NC(=O)N1CC[C@H](C)[C@@H]1CO)c1ccccc1	190305651	YDLDIAIJGQBKNJ-WBAXXEDZSA-N	318.461	3.576	0	50	DHAA	
Cc1cccc(Cl)c1C(=O)N1CCCC[C@H]1CCC(=O)O	218779372	VDXQGSUOTCDAGT-LBPRGKRZSA-N	309.793	3.508	0	50	DHAA	
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)C[C@@H](N)c1ccccc1	237509082	MZQDRUSIZBVZDH-OXJNMPFZSA-N	322.452	3.904	0	50	DHAA	
C[C@H]1C[C@H](CNC(=O)NCc2ccc(C3CCC3)cc2)CCO1	277091719	NTJWVXFVMXNVSU-GOEBONIOSA-N	316.445	3.568	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1cccc2cnccc12	329202276	XZUPKPXABAVKKT-QGZVFWFLSA-N	320.396	3.552	0	50	DHAA	
C[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)CCN2C	857497791	SIBHYWZMJZMKTL-CQSZACIVSA-N	300.446	3.768	0	50	DHAA	
CN(C[C@H]1CCN(c2ccccc2)C1)C(=O)/C=C/c1ccccc1	952985640	CEPHMDFLIURTDI-JXOMPUQVSA-N	320.436	3.685	0	50	DHAA	
O=C(N1CCO[C@H](c2ccccc2F)C1)C12CCC(CC1)CC2	1336323854	FBUDAXUZGUWTNW-KGYZHSKHSA-N	317.404	3.696	0	50	DHAA	
Cc1cc(N2C[C@H]3CCC[C@](O)(c4ccccc4)[C@H]3C2)cc(C)n1	1704313241	HNVCXXBQTLTQHE-QMMLZNLJSA-N	322.452	3.823	0	50	DHAA	
CC(C)SCc1nnc2sc(CCc3ccccc3)nn12	1776111075	UNPIXNMBOKLSST-UHFFFAOYSA-N	318.471	3.613	0	50	DHAA	
COc1cccc2ccc(-c3nccn3[C@@H]3CCC[C@H](O)C3)nc12	1857715850	LFOFHHULNBENCF-CABCVRRESA-N	323.396	3.583	0	50	DHAA	
C/C=C/C(=O)N(C)[C@@H](c1ccc(Cl)cc1)c1cccnc1	1875257193	NIYPHNHHUTWDGY-RCFWFJCLSA-N	300.789	3.859	0	50	DHAA	
Cc1noc(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1-c1ccc(F)cc1	1940197904	AQAVHXTWUIHRBF-ZLDLUXBVSA-N	312.344	3.940	0	50	DHAA	
Cc1ccccc1Nc1nc(N2CCOCC2)c2ccccc2n1	279947	STONFGMODUUDFU-UHFFFAOYSA-N	320.396	3.518	0	50	DHAA	
CC(=O)Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1	612518	YFQHGDBAEINTBI-UHFFFAOYSA-N	311.366	3.874	0	50	DHAA	
CCCCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1	1794071	NLVUPPRXANDKAN-UHFFFAOYSA-N	313.426	3.925	0	50	DHAA	
CSc1nnc2c3cc(F)ccc3n(Cc3ccccc3)c2n1	2340942	GJOCNGMXKJQPTM-UHFFFAOYSA-N	324.384	3.889	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2nn3cccnc3c2Cl)cc1	2793831	ZADWTPQCRXTNHQ-UHFFFAOYSA-N	314.776	3.758	0	50	DHAA	
COc1cccc(NC(=O)Cc2ccc(Br)cc2)c1	2851931	ZFKKBZFRUJADFL-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	biogenic
O=C(c1cccc(Cl)c1)N1CCN(C2CCCCCC2)CC1	4133842	JDRNEJVRCPPRPZ-UHFFFAOYSA-N	320.864	3.821	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@H](c1cccc(Cl)c1Cl)NCC2	6658428	VIWGFBVZEDAVEE-UGFHNGPFSA-N	300.229	3.949	0	50	DHAA	
CC(C)(C)C1CCC2(CC1)NC(=S)N(c1ccccc1)N2	8676902	QWAXYQCBALTPRT-UHFFFAOYSA-N	303.475	3.818	0	50	DHAA	
CC[C@H](C)CC(=O)NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1	11786325	MHMXGGWKJSLKOG-YOEHRIQHSA-N	324.424	3.605	0	50	DHAA	
CCc1ccc(CN(C)Cc2nc(Cc3ccccc3)no2)cc1	11948946	GTEHBGDIFVBUGC-UHFFFAOYSA-N	321.424	3.855	0	50	DHAA	
O=C1CC[C@H](N2CCCCC2)CCN1Cc1ccc(Cl)cc1	14966108	AKGLMEGLUWZKFP-KRWDZBQOSA-N	320.864	3.707	0	50	DHAA	
C[C@@H]1CCCCN1C[C@@H](O)COc1ccc(Cl)cc1Cl	16183482	OOUWLKQIFUITQD-DGCLKSJQSA-N	318.244	3.608	0	50	DHAA	
O=c1c2ccccc2nc2sc(CCC3CCCCC3)nn12	17052495	XYBRIHCAAPOCFD-UHFFFAOYSA-N	313.426	3.817	0	50	DHAA	
Cc1ccc(CN(C)Cc2nc(-c3ccc(Cl)cc3)no2)o1	20207935	GUUVRTSUOXBHKU-UHFFFAOYSA-N	317.776	3.923	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc(C)cc2)cc1	20278161	DHXCTEHSQBHJSQ-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
CCn1nccc1[C@H]1CCCN1C(=O)Nc1cc(C)cc(C)c1	21791762	CNMFCQFZJVBREN-MRXNPFEDSA-N	312.417	3.889	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@](O)(c2ccc(Cl)cc2)C1	35287409	RBRPGHIERRRXHR-INIZCTEOSA-N	311.809	3.559	0	50	DHAA	
CCc1cc([C@H]2CCCN2C(=O)Nc2cccc(OC)c2)on1	64984973	LOTBVXACOVDOKO-OAHLLOKOSA-N	315.373	3.615	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N(C)C)o2)c(-n2nc(C)cc2C)c1	67690316	TYOXIKDZDAWIEY-UHFFFAOYSA-N	323.396	3.759	0	50	DHAA	
FC(F)(F)CCN1CCc2[nH]cnc2[C@H]1Cc1ccccc1	67785091	NETQSACHJVKCJB-CQSZACIVSA-N	309.335	3.504	0	50	DHAA	
CCCCc1nc(-c2nccn2[C@@H](C)c2ccc(C)nc2)c[nH]1	72158854	YKLQHHCMGVODMY-AWEZNQCLSA-N	309.417	3.929	0	50	DHAA	
Fc1ccc2nc(CCCn3ccnc3-c3ccncc3)[nH]c2c1	72428973	BNZWBJGLUGEGPE-UHFFFAOYSA-N	321.359	3.593	0	50	DHAA	
Cc1cc(-c2nc3c([nH]2)CCNC3)ccc1OCc1ccccc1	97772876	DNEXWUFADHCNIW-UHFFFAOYSA-N	319.408	3.610	0	50	DHAA	
CC[C@@H](Sc1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	101326749	HOVVTKGSYSJEIG-WBTNSWJXSA-N	319.470	3.726	0	50	DHAA	in-vitro
Cc1cccc(C(C)C)c1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	136309152	WIGFLPLDFXLMGI-DARAHFNDSA-N	315.413	3.804	0	50	DHAA	
C[Si](C)(C)[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@H]2C=C[C@H]1C2	169828863	NZIQADTXMHFAPT-DARAHFNDSA-N	306.503	3.743	0	50	DHAA	
CC(C)n1cc([C@H](C)NC[C@@H]2CCO[C@H]2c2ccccc2)cn1	191854243	HFOAEDOXQRFILJ-IEZWGBDMSA-N	313.445	3.892	0	50	DHAA	
C=Cc1ccc(C(=O)N2CCSC[C@@H]2c2nccs2)cc1	192214470	WNBUWJAEASUXJS-CQSZACIVSA-N	316.451	3.716	0	50	DHAA	
CCCn1ncc(-c2ccnc(N[C@H]3C[C@H]4CC[C@@H]3C4)n2)c1C	207941526	KVBYLKMCZMYARA-VBQJREDUSA-N	311.433	3.659	0	50	DHAA	
CC(C)c1ccc([C@@H](C)N2CCO[C@@H](C(=O)C3CC3)C2)cc1	225399575	QFTINGOVVRYVEE-RDTXWAMCSA-N	301.430	3.551	0	50	DHAA	
Cc1cccc(C(=O)Nc2csc(-c3ccncc3)n2)c1F	253392482	CMWSRMRYCHBQCH-UHFFFAOYSA-N	313.357	3.905	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cc(OC(=O)OC(C)(C)C)ccn1	261508282	RAILNJLVNDNSNC-UHFFFAOYSA-N	310.350	3.743	0	50	DHAA	
Cc1coc(C)c1C(=O)N[C@@H](C)c1cn(C(C)(C)C)nc1C	284588488	GWMAAMAPYWFPGQ-NSHDSACASA-N	303.406	3.647	0	50	DHAA	
O=C(C[C@H]1CNc2ccccc21)N1CCC(c2ccccc2)CC1	391713074	BOGCHNRMGMTHKA-SFHVURJKSA-N	320.436	3.992	0	50	DHAA	
CCCN(Cc1ccco1)C(=O)N[C@H](C)c1ccc(C)nc1	426361197	HLFSLUCTLSFACM-CQSZACIVSA-N	301.390	3.666	0	50	DHAA	
CCCN(Cc1ccccc1C)C(=O)NCC(C)(C)N(C)CC	534661964	QEJNIUGOEUDIIL-UHFFFAOYSA-N	319.493	3.647	0	50	DHAA	
CCc1nc2cc(NC(=O)Cc3cccs3)ccc2n1CC	823582470	AKCLCPSTBAOJEJ-UHFFFAOYSA-N	313.426	3.861	0	50	DHAA	
[O-][n+]1ccccc1SCC1(c2c(F)cccc2F)CCC1	864097200	LVTFWADFTQADSE-UHFFFAOYSA-N	307.365	3.812	0	50	DHAA	
Cc1onc(OC(F)F)c1NC(=O)[C@H]1CCC=CCCC1	904885035	JFJZFPHMVABWSR-JTQLQIEISA-N	300.305	3.659	0	50	DHAA	
Cc1ccsc1CN(C(=O)CCc1cn[nH]c1)C1CCCC1	952868858	BHPYGUREBKIQQL-UHFFFAOYSA-N	317.458	3.684	0	50	DHAA	
Clc1ccnc(N2CCC(c3c[nH]c4ncccc34)CC2)c1	1336997901	GRMWXMLAATXVSW-UHFFFAOYSA-N	312.804	3.995	0	50	DHAA	
C[C@@H](/C=C/c1ccccn1)NC[C@@H](c1ccco1)N1CCCC1	1775984639	YLIWVEGOELKEQW-JIMORPAJSA-N	311.429	3.503	0	50	DHAA	
Cc1cc(Cl)cc2c1oc(=O)n2CC1([C@@H]2CCCO2)CC1	1875396728	SQITWWWRTQHQPQ-ZDUSSCGKSA-N	307.777	3.516	0	50	DHAA	
Cc1ncoc1CN1CCCC[C@@H]1Cc1cc(F)ccc1F	2325771642	CENKTINBMBHCFM-OAHLLOKOSA-N	306.356	3.858	0	50	DHAA	
CO[C@@H](C)Cn1ccnc1-c1ccc(-c2ccc(F)cn2)s1	2356137069	QKWWXDXQCSUQTM-NSHDSACASA-N	317.389	3.848	0	50	DHAA	
S=C(NCc1ccccc1)Nc1ccc(Br)cc1	129399	JALYRNXLPVFVLQ-UHFFFAOYSA-N	321.243	3.936	0	50	DHAA	
COc1cc(CO)ccc1OCc1ccc(Br)cc1	475433	UDQQBKCKJYRALR-UHFFFAOYSA-N	323.186	3.529	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(Br)c(C)n1	561768	HGYFOSCYHIIABG-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
CCN(CC)CCn1c2ccccc2n2cc(C(C)(C)C)nc12	1237022	LMESSURCIQLYCJ-UHFFFAOYSA-N	312.461	3.928	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)O	2389705	NGWQIBYYDHXJJR-AWEZNQCLSA-N	321.417	3.505	0	50	DHAA	
CNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1	4657683	NJAVXVVCXOEPFA-UHFFFAOYSA-N	309.768	3.786	0	50	DHAA	
CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCCCC2)cc1	4841797	MHAWZUVYVFBAIU-UHFFFAOYSA-N	319.474	3.536	0	50	DHAA	
CCCN1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1	8157494	FPSAWAKOLNLRSV-UHFFFAOYSA-N	315.244	3.598	0	50	DHAA	
Cc1cccc(CNCc2cccnc2N2CCCCCCC2)n1	11668241	GTNBJZJMRBRBSJ-UHFFFAOYSA-N	324.472	3.845	0	50	DHAA	
CC[C@@H](C)C(=O)NC[C@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	12247845	ZXZRTIGWPMMUJW-GDBMZVCRSA-N	324.424	3.523	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CCC[C@H]1c1ccco1	15835885	RREHZUCTTDKJRP-HNNXBMFYSA-N	308.337	3.912	0	50	DHAA	
OC1(c2ccccc2)CN(C(c2ccccc2)c2ccccc2)C1	38781878	ZEYWZZWPRDEWHR-UHFFFAOYSA-N	315.416	3.979	0	50	DHAA	
CCOC(=O)COc1cc(C(F)(F)F)cc(C(F)(F)F)c1	70192464	AOCYNFHGXQOVRY-UHFFFAOYSA-N	316.197	3.666	0	50	DHAA	
COc1ccc(OC)c(-n2ccnc2[C@H]2CCOC(C)(C)C2)c1	71748258	QKEFFDCURCMOHO-ZDUSSCGKSA-N	316.401	3.562	0	50	DHAA	
Cc1[nH]c2c(F)cccc2c1CC(=O)NCC1=CCCCC1	91594875	GPVHRPRJWLNPHS-UHFFFAOYSA-N	300.377	3.775	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCc2ccncc2)C1	92028129	JBXCBSURDSYXKV-LJQANCHMSA-N	300.446	3.999	0	50	DHAA	
Cc1ccc(-c2noc(-c3ccc4c(C)cc(C)nc4c3)n2)nn1	95507478	WMNOQCXNKONMIV-UHFFFAOYSA-N	317.352	3.667	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2cccc(-n3cccn3)c2)no1	97696248	IQJSGKLGEQYEPS-IBGZPJMESA-N	322.412	3.896	0	50	DHAA	
CC(C)c1cc(=O)n2ncc(-c3cccc4ccccc34)c2[nH]1	102398384	RIMPYTOBTCUMMY-UHFFFAOYSA-N	303.365	3.966	0	50	DHAA	
O=C(CCC(F)(F)F)N(Cc1ccccc1)C[C@@H]1CCCO1	173758512	HFCCEKINPNVJDT-AWEZNQCLSA-N	315.335	3.537	0	50	DHAA	
CC[C@H](NC(=O)CN1CCCC[C@H]1C)c1ccc(Cl)cc1	248115795	SDWPQJDIGRLAPJ-CJNGLKHVSA-N	308.853	3.782	0	50	DHAA	
C[C@@H](CNC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1nc2ccccc2s1	252517148	AYCPUHXIVGSFEQ-UUIJZJDISA-N	300.427	3.562	0	50	DHAA	
CC1(C)C[C@]1(CNC(=O)c1onc2c1CCCC2)c1ccccc1	670442983	IQWDGALVPYBRDH-FQEVSTJZSA-N	324.424	3.651	0	50	DHAA	
c1ccc2c(c1)CCO[C@H]2CNCc1ccc2ncccc2c1	1461193055	UPNJWMPYKRDSTC-FQEVSTJZSA-N	304.393	3.638	0	50	DHAA	
CCCCn1nc(C)cc1NC(=O)Cc1cn(C)c2ccccc12	1529144037	DSLZPAKBTRDELS-UHFFFAOYSA-N	324.428	3.665	0	50	DHAA	
CCC(CC)N[C@@H]1C[C@H]2CO[C@@H](c3ccc(Cl)cc3)CN2C1	1857723875	AIUDXGPVPNIZSH-FGTMMUONSA-N	322.880	3.632	0	50	DHAA	
Cc1nc(N2CCC(C(F)(F)F)CC2)c2ccsc2n1	1875294197	CYSDPMQCCWNAPQ-UHFFFAOYSA-N	301.337	3.778	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@@H]3CC[C@@]4(CCOC4)O3)n2)cc1	1875304034	XBZPNRHEKQYUKK-YJBOKZPZSA-N	314.385	3.871	0	50	DHAA	
Cc1ccc(-c2ccccc2)cc1C(=O)NC[C@@H]1C[C@]12CCOC2	1875307762	UNXQTAMVIOBRGJ-RXVVDRJESA-N	321.420	3.818	0	50	DHAA	
CC(C)C(=O)NCCN(C)Cc1cccc2[nH]c3ccccc3c12	1875348964	IMCDTIKMLXOJEG-UHFFFAOYSA-N	323.440	3.525	0	50	DHAA	
CCCN1CCC[C@]2(CCCN2Cc2ccc(C)c(F)c2)C1=O	2356151485	KOEQRRWWOCFYGD-IBGZPJMESA-N	318.436	3.501	0	50	DHAA	
Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2	7536	FPXVCCSOTAQPIV-UHFFFAOYSA-N	322.799	3.632	0	50	DHAA	in-vivo
Cc1nn(-c2ccc3ccccc3n2)c2c1C(=O)CC(C)(C)C2	34287	SBEZNFCZKGZNEQ-UHFFFAOYSA-N	305.381	3.884	0	50	DHAA	
Brc1c(OCCn2ccnc2)ccc2ccccc12	311852	ULDULKGHNBBVGF-UHFFFAOYSA-N	317.186	3.878	0	50	DHAA	
COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C(C)=O)cc1	441458	QLKJIRVHQRVPEV-LJQANCHMSA-N	308.381	3.701	0	50	DHAA	
COC(=O)c1cc(NC(=O)c2ccc(F)cc2)ccc1Cl	562868	JAOYWEOUVSKTKN-UHFFFAOYSA-N	307.708	3.518	0	50	DHAA	
Cn1c(=O)n(CCOc2ccc3ccccc3c2)c2ccccc21	615457	GAOKFIRTHNNABA-UHFFFAOYSA-N	318.376	3.572	0	50	DHAA	
COc1ccc(C(=O)NCc2cccc3ccccc23)cc1OC	620717	RHTQPCNVBVFYSV-UHFFFAOYSA-N	321.376	3.787	0	50	DHAA	
Fc1ccccc1-c1nc(-c2ccc(Br)o2)no1	1071792	XVPMGLODKHSQKU-UHFFFAOYSA-N	309.094	3.898	0	50	DHAA	
Cc1cc(CNC(=O)Cc2ccc(F)cc2)c2ccccc2n1	1430635	WKVSYKNLWGZAGL-UHFFFAOYSA-N	308.356	3.541	0	50	DHAA	
COc1ccc([C@@H](C)c2cccc(OC)c2C(=O)O)cc1OC	2143661	VQDJJFZSLYXAAD-LLVKDONJSA-N	316.353	3.562	0	50	DHAA	
C[C@@H]1CCCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1	3564586	KKZXFHYAKQWHOT-SNVBAGLBSA-N	301.217	3.664	0	50	DHAA	
CCCCc1ccc(S(=O)(=O)Nc2cc(C)ccn2)cc1	5249359	GZZYQIHYBAISFW-UHFFFAOYSA-N	304.415	3.533	0	50	DHAA	
COc1ccc(-c2nnc(S)n2-c2ccc(Cl)cc2)cc1	6533626	DFMVQRBBRHCJMK-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	in-vitro
CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2ccccc2F)c1	12404405	XWGASDMVRDFFMH-GFCCVEGCSA-N	314.360	3.606	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C(C)(C)C)on2)c(C)c1	13331333	YWKLVGKBLJBHQB-ZDUSSCGKSA-N	316.401	3.995	0	50	DHAA	
Cc1c(C)n(Cc2ccco2)c2ncnc(N3CCCCC3)c12	13494744	LSVBPQBHHZWCFM-UHFFFAOYSA-N	310.401	3.680	0	50	DHAA	
C/C=C(\C)CN(CCc1ccccc1)C[C@@H]1CCCN(C)C1	15074093	CWFXSUWQNJAGCQ-KZVITGMHSA-N	300.490	3.839	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)c1ccc2ncsc2c1	55099501	QGQNBHSKHNAEPT-UHFFFAOYSA-N	311.410	3.744	0	50	DHAA	
Cc1cc(C)c(C(=O)NCC2CCN(CC(C)C)CC2)c(C)c1	67965502	WJEADOWHWYPEQN-UHFFFAOYSA-N	316.489	3.710	0	50	DHAA	
c1ccc(Cn2nnc(C3(c4ccccc4)CCCC3)n2)cc1	72447029	SXCRYCQWWMHKQN-UHFFFAOYSA-N	304.397	3.582	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@@H]2C1	91270667	RPKJULNWCWUDRR-ZIAGYGMSSA-N	323.314	3.941	0	50	DHAA	
C[C@H]1CC(NC(=O)C(c2ccccc2)c2ccccc2)C[C@H](C)O1	126360881	QEMIUZUHHTYXAY-HOTGVXAUSA-N	323.436	3.891	0	50	DHAA	
Cc1cnc2c(c1)N(C(=O)c1csc3ccccc13)CCO2	126599147	NRVCTZFBMWUDLK-UHFFFAOYSA-N	310.378	3.644	0	50	DHAA	
CC(C)[C@@H](NC1CCCCC1)c1nc(-c2cccnc2)no1	162815749	IXMBORLHSKPGLU-OAHLLOKOSA-N	300.406	3.751	0	50	DHAA	
CCc1c(C(F)(F)F)noc1NC(=O)c1cc(F)cc(F)c1	170599130	QLOPLGNTFIIKDS-UHFFFAOYSA-N	320.217	3.786	0	50	DHAA	
CCc1cnc(CN(C)C(=O)c2ccc(Cl)s2)s1	175876262	HQXCYZKRUOOGNA-UHFFFAOYSA-N	300.836	3.693	0	50	DHAA	
Cc1csc([C@@H](C)CNC(=O)Cc2ccccc2Cl)n1	186086234	WSORVLUIFIMVKP-JTQLQIEISA-N	308.834	3.567	0	50	DHAA	
CC(C)(CO)[C@@H](NCc1ccc(Cl)nc1)c1cccs1	242147476	WSEDRQJRUUTJDV-AWEZNQCLSA-N	310.850	3.646	0	50	DHAA	
C[C@H](Cc1ccsc1)N(C)C(=O)c1ccc2ncoc2c1	253416498	JBDSEZSNDGCSBJ-LLVKDONJSA-N	300.383	3.593	0	50	DHAA	
COc1ccc(CCNC(=O)Nc2ccc3c(ccn3C)c2)cc1	263586164	QTZGFQXFQUHXBS-UHFFFAOYSA-N	323.396	3.551	0	50	DHAA	biogenic
CC[C@@H](NCc1nc(-c2cc(C)ccn2)no1)c1ccccc1	296295459	MEOPETIMYFSLSG-OAHLLOKOSA-N	308.385	3.681	0	50	DHAA	
CCc1noc(C)c1C(=O)N1C[C@@H](C)Oc2c(Cl)cccc21	332063818	QVEKHDPFKWTECH-SECBINFHSA-N	320.776	3.627	0	50	DHAA	
COc1cc(C)c(NC(=O)c2c(F)cccc2OC)cc1C	436394168	SXJNHZCNICRSGB-UHFFFAOYSA-N	303.333	3.712	0	50	DHAA	
Cc1nccn1C[C@H]1CCCN(CCc2c[nH]c3ccccc23)C1	670441739	USTFTSGLZTWKRD-KRWDZBQOSA-N	322.456	3.628	0	50	DHAA	
CCNC(=O)c1ccc(N[C@@H](CC)c2ccc(F)cc2)nc1	1254547738	YLGYXTIGRNHSQH-HNNXBMFYSA-N	301.365	3.534	0	50	DHAA	
O=C(N[C@H]1CCOC2(CCCCC2)C1)c1ccc(Cl)c(O)c1	1466067578	GAVMGNKMVSUZLD-ZDUSSCGKSA-N	323.820	3.657	0	50	DHAA	
Cc1nc(-c2cc(C)n(C(C)C)n2)n(Cc2ccc(F)cc2)n1	1857672802	IKQBWBKNKQLKKX-UHFFFAOYSA-N	313.380	3.527	0	50	DHAA	
Cc1ccc([C@@H]2[C@@H](C)CN2C(=O)[C@H]2CCOC3(CCC3)C2)cc1	1875278635	QMELTBOACAGQJP-SZMVWBNQSA-N	313.441	3.864	0	50	DHAA	
Cc1cnc(Nc2onc(-c3ccccc3)c2C)nc1N(C)C	2100482595	KVONFARCXWWRSL-UHFFFAOYSA-N	309.373	3.558	0	50	DHAA	
Fc1ccc2c(=NCc3ccc(-n4ccnc4)cc3)[nH]ccc2c1	2325759442	XZJIBIJUWSFIGS-UHFFFAOYSA-N	318.355	3.594	0	50	DHAA	
CN1CCc2ccc(NCc3cc(F)cc4cccnc34)cc2C1	2325774334	MECDNCRWRMXMST-UHFFFAOYSA-N	321.399	3.974	0	50	DHAA	
Cc1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1C	140881	ARWLYLDIQHFWME-UHFFFAOYSA-N	307.397	3.909	0	50	DHAA	
Cc1cc(C)n(C[C@H](O)Cn2c3ccccc3c3ccccc32)n1	197430	OMHHJCAKLOMROZ-MRXNPFEDSA-N	319.408	3.669	0	50	DHAA	biogenic,in-vitro
COc1ccc(Nc2ncccc2C(=O)NCCC(C)C)cc1	210854	VNVOLPRRHCBQLL-UHFFFAOYSA-N	313.401	3.610	0	50	DHAA	
COc1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	245306	HSMKNUGVDJXPTH-UHFFFAOYSA-N	322.147	3.803	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2)c(Cl)cc1NC(C)=O	296723	CYUAYTXGQUIXOW-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
CC[C@H](C)N1C(=O)S/C(=C/c2ccc(OC)cc2OC)C1=O	4472144	NFQOOGDNPKFHON-CEITULEQSA-N	321.398	3.539	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@@H](O)CN[C@@H](C)c1ccccc1	5073469	FXAIWIDYRBAWFK-YOEHRIQHSA-N	319.832	3.739	0	50	DHAA	
O=C(Nc1ccccc1Br)c1ccc(F)cc1F	5558240	TUJBQUQVHGWOPJ-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1	6729314	IEBBVWMWUQTHGS-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	
CC(C)C(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1	9230442	SHLJQXSOPYTTGK-UHFFFAOYSA-N	303.406	3.735	0	50	DHAA	
CCN1CC[C@@H](N(C)CC23CC4CC(CC(C4)C2)C3)CCC1=O	12150524	BWWXKWWXFUGHSF-AZRLCKCBSA-N	318.505	3.536	0	50	DHAA	
CC[C@H](C)C(=O)NC[C@@H]1Cc2cc(C)cc(-c3ccccn3)c2O1	12247844	ZXZRTIGWPMMUJW-HOCLYGCPSA-N	324.424	3.523	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(C(=O)O)(C2CCCCC2)CC1	14632635	JGHJZAWKPOYZNI-UHFFFAOYSA-N	311.422	3.669	0	50	DHAA	in-vitro
CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCC1	15063815	KVTXUAPVDOLSBM-QGZVFWFLSA-N	304.453	3.565	0	50	DHAA	
Fc1cnc(CN2CCC(Cc3ccccc3F)CC2)c(F)c1	19224225	MKRTWKMRFGYZMQ-UHFFFAOYSA-N	320.358	3.954	0	50	DHAA	
c1ccc(C(CCN[C@H]2CN3CCC2CC3)c2ccccc2)cc1	22027709	SEUGZNBDXCNTCQ-QFIPXVFZSA-N	320.480	3.892	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1	25372525	DAEHFYNGSSBGSS-KRWDZBQOSA-N	319.401	3.660	0	50	DHAA	in-vitro
CCN(CC)[C@@H](CNCc1cc(F)cc(F)c1)c1ccco1	32553508	YMKSNRWUBIMEHM-INIZCTEOSA-N	308.372	3.731	0	50	DHAA	
O=c1ccc(-c2ccccc2F)nn1Cc1ccc(Cl)cc1	49550066	FWADWHCTLCROTQ-UHFFFAOYSA-N	314.747	3.751	0	50	DHAA	
Cc1cnc(N[C@H]2CCCc3ccccc32)nc1-c1cnn(C)c1	63855415	BWOGBGKFKSPIDI-KRWDZBQOSA-N	319.412	3.675	0	50	DHAA	
COC(C)(C)C[C@H](C)NC1CCN(c2cccc(C)c2)CC1	65375944	GMHWUVNGQXJMIO-INIZCTEOSA-N	304.478	3.757	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)Nc3cnn(C(C)C)c3)cc2c1	66388768	CIQHDMJRROWTCC-UHFFFAOYSA-N	308.385	3.881	0	50	DHAA	
Cc1nc([C@@H](C)n2ccnc2-c2cc(C(C)(C)C)[nH]n2)cs1	71759228	ZDVVPACCYFKXPV-SNVBAGLBSA-N	315.446	3.945	0	50	DHAA	
Cc1nc2cc(C(=O)N3CCCC[C@@H]3c3ccccn3)ccc2[nH]1	72474426	VNVOOVCCYYVJOP-GOSISDBHSA-N	320.396	3.634	0	50	DHAA	
Cc1nc(-c2scnc2C)n(Cc2c(F)cccc2Cl)n1	96152551	HYODFRNHHALHIK-UHFFFAOYSA-N	322.796	3.859	0	50	DHAA	
O=C(CC1CCOCC1)N1CCC(CCc2ccccc2)CC1	117234153	ACZXYHQZKJTQMC-UHFFFAOYSA-N	315.457	3.675	0	50	DHAA	
COC[C@H](NCc1c(-c2ccccc2)nc2ccccn12)C1CC1	136674403	IATPITBBNXJVHA-KRWDZBQOSA-N	321.424	3.516	0	50	DHAA	
CCCC(=O)[C@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1	169837119	BCLYGJCECZTPRV-HNNXBMFYSA-N	312.507	3.536	0	50	DHAA	
Cc1cc(C)cc(-n2ccnc2SCCCc2cn[nH]c2)c1	170635887	NETGATOUVQBBKI-UHFFFAOYSA-N	312.442	3.937	0	50	DHAA	
C[C@@H](C1CC1)n1cc(NC(=O)Cc2c[nH]c3ccccc23)cn1	186339774	GWQQVCIVTUZTSN-LBPRGKRZSA-N	308.385	3.517	0	50	DHAA	
Cc1ccnc(NC(=O)[C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)n1	194662636	GPTCOUTYAQTZDB-QWHCGFSZSA-N	321.302	3.546	0	50	DHAA	
CC(C)CC[C@@H]1CCC[C@@H]1N[C@@H](C(N)=O)c1ccc(F)cc1	221937095	SNCPXSYICPIVIM-RRQGHBQHSA-N	306.425	3.547	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)Cn1c(C2CC2)nc2ccccc21	299800643	XDXBPSUTIIDDDB-MRXNPFEDSA-N	323.440	3.871	0	50	DHAA	
CC(C)[C@@]1(C)C[C@H]1NC(=O)Nc1ncc(C2CCOCC2)s1	333897126	RTDJNBSKAAKKTH-CZUORRHYSA-N	323.462	3.593	0	50	DHAA	
O=C(N[C@@H](c1ccccc1F)C1CCCC1)c1cncc(O)c1	339914326	SAJVUIFYPMAZGQ-QGZVFWFLSA-N	314.360	3.588	0	50	DHAA	
FC(F)Cn1cc(CN[C@@H]2CCc3sc(Cl)cc32)cn1	353573306	KRFDGCPFDVQFFQ-SNVBAGLBSA-N	317.792	3.640	0	50	DHAA	
Cc1ccc2c(c1)OCCC[C@H]2NCc1cnc2n1CCCC2	375270728	WTRGNMQPPAGTMV-QGZVFWFLSA-N	311.429	3.531	0	50	DHAA	
CCOC[C@@H]1CCCCN1C(=O)C[C@H](C)c1ccccc1OC	408520080	CBLUTAXUAINVRX-HOTGVXAUSA-N	319.445	3.606	0	50	DHAA	
Cc1cc(-c2ccc(C(=O)N3CC[C@@H](O)C3)cc2)ccc1Cl	426537486	MARMFMGGFMXIPT-MRXNPFEDSA-N	315.800	3.522	0	50	DHAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc(-c2cccc(C)c2)nc1	670452709	UFBMLJTVHGRNRZ-BWTSREIZSA-N	323.440	3.594	0	50	DHAA	
Cc1nc2c(C(=O)N[C@@H]3CCc4ccc(F)cc43)cccc2o1	684209953	NQWJPRZFFZSEDC-OAHLLOKOSA-N	310.328	3.693	0	50	DHAA	
CC(C)c1nnc(Cn2ccnc2[C@H](O)C2CCCCC2)s1	849951342	MKGFLTNOZHYXSQ-CQSZACIVSA-N	320.462	3.520	0	50	DHAA	
Cc1ncc(Cl)c(N[C@@H](C)c2ccc3c(c2)OCCCO3)n1	1704336933	MVTSHTZBEPAPBQ-JTQLQIEISA-N	319.792	3.773	0	50	DHAA	
CN(C)[S@@](C)(=O)=Nc1nc(C(C)(C)c2ccccc2)cs1	1775991821	NNLLGQUPMDKOAN-NRFANRHFSA-N	323.487	3.675	0	50	DHAA	
C[C@](Cc1coc2ccccc12)(C(=O)O)n1cc(C2CC2)cn1	1875280742	JBDMOJQOEHNICP-SFHVURJKSA-N	310.353	3.549	0	50	DHAA	
O=C(O[C@@H]1CCCCC1=O)c1cc(Cl)cc2ccncc12	2325781026	DGPQVXGKPOYXLR-OAHLLOKOSA-N	303.745	3.557	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1Cl)NC[C@H]1CC12CCC2	2325879693	DMKPQMVAVNRPNY-LLVKDONJSA-N	313.228	3.983	0	50	DHAA	
O=C1O[C@](Nc2ccc(O)cc2)(c2ccccc2)c2ccccc21	272450	UFYHQVLIPONHFG-HXUWFJFHSA-N	317.344	3.876	0	50	DHAA	
O=C1C(=O)N(C(=O)Nc2cccc3ccccc23)c2ccccc21	4012253	QNSJRINKZWGFJK-UHFFFAOYSA-N	316.316	3.601	0	50	DHAA	
COc1cc2nc(-c3cc4ccccc4o3)oc(=O)c2cc1OC	4512109	BZBRNLUEPZTFEI-UHFFFAOYSA-N	323.304	3.618	0	50	DHAA	
CCOC(=O)C1CCN(CCCSc2ccc(C)cc2)CC1	6703153	MWGNRNUQIJDUBT-UHFFFAOYSA-N	321.486	3.752	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1	6742597	PKKYBAIHAJQIQZ-UHFFFAOYSA-N	309.369	3.567	0	50	DHAA	
COCc1noc(-c2ccc(N[C@@H](C)c3cccs3)nc2)n1	20878183	FMZOURYOWLXGLI-JTQLQIEISA-N	316.386	3.513	0	50	DHAA	
COc1ccc(CC[C@H](C)NCCc2ccccc2OC)cc1	23283363	FQSFOQZRQUUTGX-INIZCTEOSA-N	313.441	3.857	0	50	DHAA	
COc1cc(-c2ccc(-n3cccn3)cc2)cc(OC)c1OC	67723652	ALVMCKVYUCJLOH-UHFFFAOYSA-N	310.353	3.565	0	50	DHAA	
Cc1cc2nc(C(C)C)cc(N(C)CC[C@H]3CCCCO3)n2n1	72420062	QAPQSWYAEBAAPI-OAHLLOKOSA-N	316.449	3.557	0	50	DHAA	
CC(C)c1cc(C(=O)N(C)Cc2cccc3cnccc23)no1	77298858	SEQNQDUNKASFRK-UHFFFAOYSA-N	309.369	3.618	0	50	DHAA	
COc1ccc([C@@H](C)Nc2nc3c(s2)c(C)nn3C)cc1F	96132682	QPOLIZNUDQJLRL-MRVPVSSYSA-N	320.393	3.659	0	50	DHAA	
Cc1ccc2nc(C)c(C)c(-c3nc([C@H]4CCOC4)no3)c2c1	96152973	FMCGAOYKJMBEIP-ZDUSSCGKSA-N	309.369	3.714	0	50	DHAA	
Cc1cnn(-c2ccc(C(=O)N3C[C@H](C)c4ccccc43)cc2)c1	130093969	VTEMFKRUAIUHJQ-HNNXBMFYSA-N	317.392	3.945	0	50	DHAA	
Cc1c(NC(=O)N(C)CC2CCCC2)cnn1-c1ccccc1	156946444	YJWWNERIYXDLAM-UHFFFAOYSA-N	312.417	3.835	0	50	DHAA	
FC(F)(F)c1nc(-c2ccc(-c3nc(C4CC4)no3)cc2)no1	169982970	SLKFQBSMXGKPRQ-UHFFFAOYSA-N	322.246	3.683	0	50	DHAA	
C[C@H](c1cccnc1)N(C)C(=O)CCc1ccc2[nH]ccc2c1	180058380	XHXLCKYFRYDFRB-CQSZACIVSA-N	307.397	3.715	0	50	DHAA	
CN(CCc1ccncc1)Cc1ncc(-c2ccccc2F)o1	181468519	OABKZDPWYVFYSB-UHFFFAOYSA-N	311.360	3.550	0	50	DHAA	
Cc1ccc(C(F)(F)F)cc1C(=O)N(C)C[C@@H]1CCCCO1	219528412	LVMWINPQYUPYSY-ZDUSSCGKSA-N	315.335	3.655	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(-c2ccc(C)o2)cc1)C1CC(O)C1	220040670	GIJZXLQZYLBBGV-OFLPRAFFSA-N	313.397	3.534	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1ccc(F)cc1Cl	227221159	YCOWLQKYWAUWFK-ONERCXAPSA-N	311.784	3.697	0	50	DHAA	
CC[C@@H](c1ccc(OC)cc1)N(C)Cc1ncc(C)c(O)c1C	253537388	UADMSGVAQHKBLB-SFHVURJKSA-N	314.429	3.996	0	50	DHAA	
COc1ccc2c(c1F)CC[C@@H]2Nc1cn(C)nc1C(C)C	290453586	WCHZXHYMCRHTQC-ZDUSSCGKSA-N	303.381	3.791	0	50	DHAA	
C[C@@H](CC1CCOCC1)NC[C@H]1CCO[C@@H]1c1ccccc1	328626300	LNOSTFZNWLSRBO-KFKAGJAMSA-N	303.446	3.559	0	50	DHAA	
O=C1CC2(CCC2)C(=O)N1Cc1nc(C2CCCCC2)cs1	333144276	CUQLSQYJEQMRSE-UHFFFAOYSA-N	318.442	3.620	0	50	DHAA	
O=C(c1cc(F)cc2cccnc12)N1CC(c2ccccc2F)C1	361210141	AWJZPDFVLUTZOG-UHFFFAOYSA-N	324.330	3.753	0	50	DHAA	
CCCN(Cc1ccco1)C(=O)N[C@@H](C)c1ccc(C)nc1	426361195	HLFSLUCTLSFACM-AWEZNQCLSA-N	301.390	3.666	0	50	DHAA	
COc1ccncc1COC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1	805431049	XEWVLEQJMHMAGN-LSDHHAIUSA-N	317.772	3.591	0	50	DHAA	
O=C(Cc1cncnc1)NC(C1CCCCC1)C1CCCCC1	837266627	UKIMRKHZWMNVGZ-UHFFFAOYSA-N	315.461	3.665	0	50	DHAA	
Cc1oc2ccccc2c1CCNC(=O)c1ccnn1C1CCC1	935418913	HBDKVKRMDVZBLN-UHFFFAOYSA-N	323.396	3.635	0	50	DHAA	
Cc1ccccc1N1CC[C@@H](CNCc2ccc(F)c(F)c2)C1	952990384	VZCLWVVBMSZETH-INIZCTEOSA-N	316.395	3.889	0	50	DHAA	
Cc1cc2cc(NC(=O)[C@@H](C)c3ccsc3)ccc2[nH]c1=O	1298351320	AFVXHUHZMIPPDL-NSHDSACASA-N	312.394	3.640	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1c[nH]c3ccccc13)C2	1704328320	LZTZSCNOMVMVIZ-MJGOQNOKSA-N	312.413	3.589	0	50	DHAA	
c1csc(-c2cncc(NC[C@@H]3CNCc4ccccc43)n2)c1	1875325953	IEQCKJWWMKSLSV-AWEZNQCLSA-N	322.437	3.504	0	50	DHAA	
O=C(O)CN(C(=O)CC(C1CCC1)C1CCC1)c1ccccc1	1875327596	ATJYYWHZZPJPMP-UHFFFAOYSA-N	315.413	3.711	0	50	DHAA	
O=C(c1ccc2sncc2c1)N1CC[C@@H](c2ccccc2)C1	1875337283	VPUGWHCGFRLACZ-OAHLLOKOSA-N	308.406	3.926	0	50	DHAA	
N[C@H](Cc1ccccc1)Cc1nc(-c2cc3ccccc3o2)no1	2325747751	UFRSKLKGQDKYBF-OAHLLOKOSA-N	319.364	3.595	0	50	DHAA	
Clc1ccc2c(N3CCC(c4cnco4)CC3)nncc2c1	2325802340	AZCKLHRECGZEQC-UHFFFAOYSA-N	314.776	3.655	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)CCCC(=O)O)n2)c(C)c1	46852	BGQUDYRFIATXBL-UHFFFAOYSA-N	318.398	3.620	0	50	DHAA	
O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1cccc(F)c1	176598	YCHYPTHYQJUPKD-ZSOIEALJSA-N	301.704	3.824	0	50	DHAA	
COc1ccc(-c2cc3nc(C)cc(C(F)(F)F)n3n2)cc1	208556	PYCSQDKORCZJDJ-UHFFFAOYSA-N	307.275	3.732	0	50	DHAA	biogenic
COc1ccc(OC)c(NC(=O)c2cc3ccccc3cc2O)c1	244904	LAKNSQZHAUYJJM-UHFFFAOYSA-N	323.348	3.815	0	50	DHAA	
CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C)c1	247365	WQOOYPCWHVLBJF-HXUWFJFHSA-N	304.393	3.970	0	50	DHAA	
NC(=O)[C@@H]1CCCc2c1n(Cc1ccccc1)c1ccccc21	318470	DLDVEAOFGGHINB-QGZVFWFLSA-N	304.393	3.595	0	50	DHAA	
COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)cc2)c1	451212	CIBYZTWWOJCCRV-NSHDSACASA-N	319.788	3.848	0	50	DHAA	
Cn1c(SC/C=C/c2ccccc2)nnc1-c1cccnc1	2082554	NGNVXKLMUZIYIH-RMKNXTFCSA-N	308.410	3.683	0	50	DHAA	
CCCCOC(=O)CCc1c(C)nn(-c2ccccc2)c1C	2300830	YCXBFDJLBIXSND-UHFFFAOYSA-N	300.402	3.765	0	50	DHAA	
CCC[C@H]1CCc2c(sc(NC(=O)CC(C)C)c2C(N)=O)C1	2819208	KIMJNUOSZOVDPZ-NSHDSACASA-N	322.474	3.737	0	50	DHAA	
CCOC(=O)c1c(-c2ccccc2)nc2cccc(Cl)n12	16125235	ZEHWPULYODCBDJ-UHFFFAOYSA-N	300.745	3.831	0	50	DHAA	
Cc1cc(C)cc(OCc2ccc(-c3nnc(S)n3C)o2)c1	17053378	PAMNKYCHDUMYNX-UHFFFAOYSA-N	315.398	3.560	0	50	DHAA	
CCc1ccc(CN2CCN(Cc3ccc(OC)cc3)CC2)cc1	19842129	YKGXLBNZDPNCDB-UHFFFAOYSA-N	324.468	3.575	0	50	DHAA	
CSc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1	19842554	MUAMSZXLXZJADT-QGZVFWFLSA-N	316.514	3.882	0	50	DHAA	
CC(=O)Nc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1	22023172	ARVCRDQDIBPFMH-LJQANCHMSA-N	309.413	3.767	0	50	DHAA	
Cc1[nH]c([C@H]2CC(=O)N(C(C)C)C2)nc1-c1ccc(Cl)cc1	23398800	QTBLMCHIJSBCNV-ZDUSSCGKSA-N	317.820	3.763	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccccc2Cl)c2ccccc2NC1=O	31903320	KFBHBHXOWUYISX-LLVKDONJSA-N	314.772	3.575	0	50	DHAA	
Cc1nn(CCN[C@@H](C)Cc2ccccc2F)c(C)c1Cl	65461463	CBQJVLRSOMVETG-NSHDSACASA-N	309.816	3.513	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)N3CC(c4cccnc4)C3)cc2C1	91665521	BWVSUUSSTNCUCD-GFCCVEGCSA-N	312.438	3.508	0	50	DHAA	
CC1(CCC(=O)N2CCC[C@H](c3ccc(C(=O)O)cc3)C2)CC1	95361660	JXYLGWHYNGJEMM-INIZCTEOSA-N	315.413	3.671	0	50	DHAA	
COc1c(F)cc(F)cc1-c1ccc(C(=O)NC2CC2)s1	96140647	NAUUCCXUMVRRLY-UHFFFAOYSA-N	309.337	3.594	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CC[C@H]2c2cccc(OC)c2)s1	97732872	YERYULVQPXPOTF-AWEZNQCLSA-N	316.426	3.610	0	50	DHAA	
CC(C)n1cc(-c2nc(Cc3ccccc3Cl)no2)cn1	189154122	ARUQRNCURXVGQT-UHFFFAOYSA-N	302.765	3.758	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)Cc2cnc(-c3ccco3)nc2)c1	216375503	WSQXODAQJACTKF-HNNXBMFYSA-N	322.412	3.503	0	50	DHAA	
CC(C)c1nn(C)cc1NC(=O)N1CCC=C(c2ccccc2)C1	225484608	SLNKLFBOXCFWTC-UHFFFAOYSA-N	324.428	3.865	0	50	DHAA	
C[C@H]1CCN(Cc2ncnn2C(C)(C)C)[C@@H](c2ccco2)C1	253392639	SCYKMURPJHQTAL-UONOGXRCSA-N	302.422	3.599	0	50	DHAA	
Cc1ccc([C@]2(C(=O)NCCCc3cccnc3)CC2(C)C)cc1	426488257	NLYIOYCDNUBBPV-NRFANRHFSA-N	322.452	3.807	0	50	DHAA	
CN(CCCOc1ccc(Cl)cc1)C(=O)[C@H]1CC12CCC2	675301797	KFNJPTUTQDOLMN-OAHLLOKOSA-N	307.821	3.758	0	50	DHAA	
C[C@@H](CNC(=O)C=C(C1CC1)C1CC1)c1nc2ccccc2o1	746571903	YUMNMDTUOYLRML-LBPRGKRZSA-N	310.397	3.794	0	50	DHAA	
CC(C)[C@@H](NC[C@H](O)c1ccccc1F)c1ccc(F)cc1	914572886	ONIYDMSDPCZRSP-ZWKOTPCHSA-N	305.368	3.985	0	50	DHAA	
C=CC(=O)N(C)C[C@H](CC)Oc1ccc(Cl)c(Cl)c1	1262556697	ZJSHTTXKLJYUIR-JTQLQIEISA-N	302.201	3.795	0	50	DHAA	
Cc1cc(C)cc([C@H](O)CN2CC[C@]3(CCc4ccccc43)C2)c1	1875343996	AXTWIMYUOBWMIX-FGZHOGPDSA-N	321.464	3.927	0	50	DHAA	
Cn1c(Cc2ccccc2)cnc1CN1CC(c2ccccc2)C1	2325779686	XRBQVSGIUHJMAM-UHFFFAOYSA-N	317.436	3.610	0	50	DHAA	
C[C@@H](c1nc([C@H]2C=CC=NC2=O)no1)c1cccc2ccccc12	2325855750	NMXHGEVDJFLLTR-MLGOLLRUSA-N	317.348	3.625	0	50	DHAA	
COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1	76294	HHOUCPXRHDFDGG-UHFFFAOYSA-N	312.394	3.735	0	50	DHAA	
Cc1ccc(OC(=O)NC(C(F)(F)F)C(F)(F)F)cc1C	290396	BORDJLCLBFYZRQ-UHFFFAOYSA-N	315.213	3.885	0	50	DHAA	biogenic
S=C(NCCc1ccccc1)NCc1ccccc1Cl	306752	GIUCIXIKCLJEDM-UHFFFAOYSA-N	304.846	3.547	0	50	DHAA	
COc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1OC	462067	JOOIMTITVYUCTM-UHFFFAOYSA-N	300.289	3.560	0	50	DHAA	
CCc1c(C)c2ccc(OCC(=O)C(C)(C)C)c(C)c2oc1=O	465582	QOXTUXDJOTWMGW-UHFFFAOYSA-N	316.397	3.966	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccccn2)no1	472247	HHJUOOSQRCPHGU-JTQLQIEISA-N	301.733	3.925	0	50	DHAA	
CCOC(=O)c1cc(C)sc1NC(=O)c1cccc(F)c1	1053613	BEECDPLPNOUYGT-UHFFFAOYSA-N	307.346	3.625	0	50	DHAA	
COc1ccc(C(=O)Cc2ccc(Br)cc2)c(O)c1	2522113	ZBNRXEBLRJPZMS-UHFFFAOYSA-N	321.170	3.589	0	50	DHAA	
COc1ccc(CNCCc2ccc(Cl)cc2)c(OC)c1	2738520	RMCYHCZSSFHTNV-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
CCOP(=O)(CN(C)C(=O)c1ccccc1Cl)OCC	3002407	TZEPZZOCOGZNQP-UHFFFAOYSA-N	319.725	3.636	0	50	DHAA	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)O)cc1	4700963	VKOYKKRRVGLIMR-QXMHVHEDSA-N	304.349	3.946	0	50	DHAA	
Cc1occc1-c1nnc(S)n1Cc1ccc(Cl)cc1	6921392	QISFIBNFSMDIPJ-UHFFFAOYSA-N	305.790	3.837	0	50	DHAA	
CC(C)N1CN(c2ccccc2)C(=S)N(c2ccccc2)C1	19890872	LMTBFKOSRUJVTD-UHFFFAOYSA-N	311.454	3.924	0	50	DHAA	
Cc1noc(C)c1CN1CCC(Cc2ccc(F)cc2)CC1	20572941	FSABPIKVOOGJBM-UHFFFAOYSA-N	302.393	3.885	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2)C1	59740479	WUNINSUEHSCJRX-LBPRGKRZSA-N	322.836	3.563	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)N3CCC[C@H](c4ncc[nH]4)C3)cc2c1C	77487555	MPBRMZRZMNMTDU-HNNXBMFYSA-N	322.412	3.528	0	50	DHAA	
O=S(=O)(c1cccc(F)c1)N1CCCSc2ccccc21	120394320	FNLMGIUGGRNBLD-UHFFFAOYSA-N	323.414	3.517	0	50	DHAA	
Cc1noc(C)c1C[C@H](C)NC(=O)[C@@H]1CCCc2sccc21	124711005	UDRYRGBVXJMSOR-IINYFYTJSA-N	318.442	3.520	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1	225444191	WEABRRZHMVYCHS-MOPGFXCFSA-N	308.425	3.749	0	50	DHAA	
CCc1cc(NC(=O)N2CCC(c3c[nH]cn3)CC2)ccc1C	241884849	SYHMPGLFNHXJNF-UHFFFAOYSA-N	312.417	3.692	0	50	DHAA	
Oc1cccc(CC[C@H]2CCCCN2CCc2ccccn2)c1	244811402	SBZQFCGHEUPQEX-LJQANCHMSA-N	310.441	3.817	0	50	DHAA	
CO[C@H](CNC(=O)c1cc[nH]c1C1CC1)c1ccc(Cl)cc1	284468477	XCTHPDHEKRIGIL-OAHLLOKOSA-N	318.804	3.663	0	50	DHAA	
CNc1ccc(-c2cccc(C(=O)NCCCSC)c2)cc1	299774008	DNPXNOYZRPKAMM-UHFFFAOYSA-N	314.454	3.878	0	50	DHAA	
CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(c2ccccc2C)N1	334160304	AQESWBROUBXYPN-KRWDZBQOSA-N	315.804	3.946	0	50	DHAA	
CCOC(=O)Cc1cccc(NC(=O)c2sccc2Cl)c1	408516490	WHJVNEOOEILFQH-UHFFFAOYSA-N	323.801	3.759	0	50	DHAA	
C[C@H](NCc1nncn1-c1ccccc1)[C@@H]1C[C@H]1c1cccs1	417332332	XCUCJDPZSMCLOL-CWRNSKLLSA-N	324.453	3.611	0	50	DHAA	
CCCCOc1ccc(CN2CCN3CCC[C@H]3[C@H]2C)cc1	584904394	COKPFBSWXKLWQT-APWZRJJASA-N	302.462	3.534	0	50	DHAA	
C[C@H](NC(=O)NC[C@H](C)c1ccncc1)c1ccc(Cl)cc1	655646365	STJZEGNOFTUYGE-STQMWFEESA-N	317.820	3.899	0	50	DHAA	
CC(C)C[C@@H](C)n1nccc1NC(=O)NC[C@]1(C)CC1(F)F	666678139	WYUVHVPXIOWMPK-RISCZKNCSA-N	314.380	3.657	0	50	DHAA	
Oc1nc(-c2ccncn2)nc2ccc(Oc3ccccc3)cc12	684883216	NOSIYLMIGQFRKM-UHFFFAOYSA-N	316.320	3.585	0	50	DHAA	
C[C@H](c1cccc(CN(C)CCN2CCCCCC2)c1)N(C)C	823709389	SDHVHEFXCXFGPM-GOSISDBHSA-N	317.521	3.617	0	50	DHAA	
CC(F)(F)c1ccc(C(=O)N[C@@H]2CO[C@H]2c2ccccc2)cc1	1640026758	VDKYMCUIFNLZRN-CVEARBPZSA-N	317.335	3.668	0	50	DHAA	
CC(C)(CNC(=O)Nc1ccc2n[nH]cc2c1)Cc1ccccc1	1776002324	YNLPBBUFTNDZOK-UHFFFAOYSA-N	322.412	3.953	0	50	DHAA	
COc1cc2nccc(N(C)Cc3ccncc3C)c2cc1OC	2325858014	YDDLQYVWIGIDLD-UHFFFAOYSA-N	323.396	3.592	0	50	DHAA	
CC1=CC2(CCN(C(=O)c3ccc4ncccc4c3)CC2)OCC1	2356146395	DJOCHJMDEFVINN-UHFFFAOYSA-N	322.408	3.576	0	50	DHAA	
CC1(C)CC2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3)[C@H]2CO1	54395	XPWQEOGWPADSKG-YOEHRIQHSA-N	324.380	3.648	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1)Nc1cccc2nsnc12	97470	ZNMCMNKQGSZBCL-UHFFFAOYSA-N	303.774	3.526	0	50	DHAA	
O=C(Nc1cccc(NC(=O)C2CCCC2)c1)C1CCCC1	461602	OAYJPUBBBRZYNP-UHFFFAOYSA-N	300.402	3.944	0	50	DHAA	
CCOc1ccc(COc2cccc(C=O)c2)cc1OCC	2534267	KDQDWYICHJYQOR-UHFFFAOYSA-N	300.354	3.876	0	50	DHAA	
c1ccc(-c2ccccc2OCCOCCN2CCCC2)cc1	3460942	KXUDJRPJTLSHHF-UHFFFAOYSA-N	311.425	3.845	0	50	DHAA	
Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)o1	3491209	QWYINRZMJJWMTH-UHFFFAOYSA-N	318.804	3.512	0	50	DHAA	
CCCCOc1cccc(NC(=O)O[C@@H]2CN3CCC2CC3)c1	4566626	JJUAGJJYEPVXBC-QGZVFWFLSA-N	318.417	3.508	0	50	DHAA	
CC(=O)c1ccc(OCCOc2cccc3cccnc23)cc1	4841475	AGQOMHGGLIZFNG-UHFFFAOYSA-N	307.349	3.895	0	50	DHAA	
Fc1ccc(N2CCN([C@@H]3CCc4ccccc4C3)CC2)cc1	6667624	HTRPIRCFCUOPDK-HXUWFJFHSA-N	310.416	3.505	0	50	DHAA	
O=C(c1ccc(Br)s1)N1CCCCCCC1	6729179	LNBMVSTYACZSFS-UHFFFAOYSA-N	302.237	3.917	0	50	DHAA	
O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2ccccn2)C1	12307814	KQVYYZMSXUMVLP-HNNXBMFYSA-N	314.816	3.830	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)Cc2ccc(Cl)cc2)c1	12383777	KDMYBQYWKNPHEB-LBPRGKRZSA-N	303.789	3.769	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1c(F)cccc1Cl	13326346	RHDSRTZLGUSYGA-UHFFFAOYSA-N	307.708	3.518	0	50	DHAA	
CCSc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)s1	20866039	OFJJNTCCNXCXKW-UHFFFAOYSA-N	318.423	3.607	0	50	DHAA	
CSc1cccc(NC(=O)CC(=O)Nc2ccc(C)cc2)c1	57291837	DCJHZOFIBSYFNJ-UHFFFAOYSA-N	314.410	3.684	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc3[nH]ncc3c2)cc1)N1CCOCC1	67674613	PTLOXROIDCGUIC-AWEZNQCLSA-N	307.397	3.623	0	50	DHAA	
Cc1ccc(C)c(-c2nccn2[C@H](CC(=O)O)c2ccco2)c1	67954665	OOVQSWYWPYDRFR-OAHLLOKOSA-N	310.353	3.824	0	50	DHAA	
CSCc1noc(CN2CCCC[C@H]2c2ccc(F)cc2)n1	72146536	YBCJPFZUAPZEFP-AWEZNQCLSA-N	321.421	3.799	0	50	DHAA	
c1ccc(-c2cc(N3C[C@@H]4CCC[C@H]3C4)n3nccc3n2)cc1	72424170	ZWEFQQOCMCYNHF-ZBFHGGJFSA-N	304.397	3.775	0	50	DHAA	
COC(=O)c1cccc(CC(C)(C)N(C)Cc2ccccc2)c1	96027734	BKZOPPCFRZVATC-UHFFFAOYSA-N	311.425	3.926	0	50	DHAA	
CC(C)c1nc(CN(C)C[C@H]2CCN(c3ccccc3)C2)co1	97674039	SBODPSWMGVDDCA-MRXNPFEDSA-N	313.445	3.756	0	50	DHAA	
O=c1[nH]c(CC2CC2)nc2cc(-c3ccc(F)cc3)sc12	134529330	PQIXYVWYDQSLMH-UHFFFAOYSA-N	300.358	3.743	0	50	DHAA	
C[C@H]1c2ccccc2O[C@H]1C(=O)Nc1cccc(-c2ncco2)c1	155247812	UFQJCXWYECJGPX-YVEFUNNKSA-N	320.348	3.845	0	50	DHAA	
CCc1ccc(C2=CCN(c3ncnc4onc(C)c34)CC2)cc1	192519812	AJGFNVJWABFLLT-UHFFFAOYSA-N	320.396	3.782	0	50	DHAA	
Nc1ncc(Cl)c(-c2cnc(-c3ccc(F)cc3)s2)n1	221589914	MFLPSXCWMXZJGH-UHFFFAOYSA-N	306.753	3.642	0	50	DHAA	
CC[C@H](NC(=O)C[C@@H](N)c1ccccc1)c1ccc(Cl)cc1	237008684	VTCYOYGSVAYASX-SJORKVTESA-N	316.832	3.997	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCC[C@@H](C)C1	239302627	FMTHLQDBSCILBQ-UJWQCDCRSA-N	311.510	3.557	0	50	DHAA	
Cc1nc(C)n(Cc2cccc(N[C@H](C)c3cccc(O)c3)c2)n1	240897288	IRUYIADQCMDOTI-CYBMUJFWSA-N	322.412	3.822	0	50	DHAA	
CCN(C(=O)c1cccc([C@H]2CCOC2)c1)c1cccc(F)c1	270506552	NNSNOBOFKASJQA-INIZCTEOSA-N	313.372	3.996	0	50	DHAA	
COc1cc(NC(=O)N2CCC(c3ccsc3)CC2)ccn1	287619510	HXJYUSTXFIRXIF-UHFFFAOYSA-N	317.414	3.563	0	50	DHAA	
CC[C@H](Nc1nccc(OC)n1)c1ccccc1OC(F)F	301077800	JMFVBYCKOSXFHX-NSHDSACASA-N	309.316	3.650	0	50	DHAA	
CC(C)c1ccc(C(=O)N2CCC[C@H]2c2cccnc2)c(O)c1	331994108	UWGCVPOWTMJBPP-KRWDZBQOSA-N	310.397	3.888	0	50	DHAA	
CN(C)c1ncc(CN[C@H]2CCc3sc(Cl)cc32)s1	352480777	KUIAPNPNZYPHRP-JTQLQIEISA-N	313.879	3.701	0	50	DHAA	
Nc1nccc(-c2ccc(-c3cccc(C(F)(F)F)c3)nc2)n1	390822274	SKVRKJZHVAAIQM-UHFFFAOYSA-N	316.286	3.807	0	50	DHAA	
CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(F)cc1F	405701489	VIIMEJQXBHPGPY-UHFFFAOYSA-N	313.344	3.843	0	50	DHAA	
O=C(c1coc(C2CCCCC2)n1)N1CCC[C@H]1[C@H]1CCCO1	408085546	APPVQFQEXLXJJX-JKSUJKDBSA-N	318.417	3.506	0	50	DHAA	
COc1ccc([C@@H](NCc2nnc(C3CC3)s2)C(C)C)cc1	408519696	RYCZNTOHLYPMSW-INIZCTEOSA-N	317.458	3.911	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)C2CCN(C(C)C)CC2)c(C)c1	468548654	PPAUXARDTRQAMR-MRXNPFEDSA-N	302.462	3.601	0	50	DHAA	
C[C@H](NC(=O)c1cc[nH]c1C1CCC1)c1ccc(Cl)cn1	487341615	VOMQPNBWHVFIDN-JTQLQIEISA-N	303.793	3.822	0	50	DHAA	
CCOC1(C)CCN(c2nc(C(F)F)nc3ccccc23)CC1	488472022	UNNVNVWFZSGDGG-UHFFFAOYSA-N	321.371	3.963	0	50	DHAA	
CC(C)c1nc([C@H]2CCCN2Cc2cc(O)cc(Cl)c2)no1	891875949	DKBJIIAJKLRWQW-CQSZACIVSA-N	321.808	3.889	0	50	DHAA	
CCN1CCC[C@@]2(CCCN(Cc3ccc(C)c(F)c3F)C2)C1	952983644	UMFZOBCHHIOCPD-LJQANCHMSA-N	322.443	3.971	0	50	DHAA	
CCCn1nc(C)cc1NC(=O)c1ccc(-c2cnco2)cc1	1529113710	IDDDNPCDTVOQEW-UHFFFAOYSA-N	310.357	3.509	0	50	DHAA	
CCOC(=O)c1cc2ccc(NC(=O)OC(C)(C)C)cc2o1	1857800678	JCYMCTSDJWCISD-UHFFFAOYSA-N	305.330	3.957	0	50	DHAA	
Cc1cccc2c([C@H](C)N[C@@H](C)CO[C@@H]3CCOC3)coc12	1875272452	UDOSZWAXKCXYAY-SOUVJXGZSA-N	303.402	3.586	0	50	DHAA	
Cc1[nH][nH]c(=N)c1-c1cccc(-c2ccc(F)c(CN(C)C)c2)c1	2325870024	GLWGOHURLAWDPF-UHFFFAOYSA-N	324.403	3.665	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)N1CCc2ccccc21	43172	YDLQOELKARWXLE-UHFFFAOYSA-N	304.349	3.853	0	50	DHAA	
O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(F)c(F)c1	110209	WHWXACLSEBHSLE-UHFFFAOYSA-N	319.336	3.572	0	50	DHAA	
Clc1cccc(N2CCN(CCc3ccccc3)CC2)c1	216834	NKMGWZZAFWDLFG-UHFFFAOYSA-N	300.833	3.705	0	50	DHAA	
Cc1ccc([C@H]2C[C@H](c3cccc(F)c3)n3ncnc3N2)cc1	222178	BTHQEIRJINLYCC-IAGOWNOFSA-N	308.360	3.872	0	50	DHAA	
CCOc1ccc(NC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1	393576	ABMQTMNKACFCFY-KDOFPFPSSA-N	319.401	3.551	0	50	DHAA	
O=C(COc1ccc(Br)cc1)c1ccc(F)cc1	474863	AISMEHAMYFUJQM-UHFFFAOYSA-N	309.134	3.850	0	50	DHAA	
CCn1c(NCc2cccc(OC)c2OC)nc2ccccc21	530249	UCMHUQUJUXGLNO-UHFFFAOYSA-N	311.385	3.686	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1	993272	ALECQZDBJYQYNQ-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
O=C(O)Cc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl	2381043	KMGIHAXAKXRFLZ-UHFFFAOYSA-N	324.163	3.873	0	50	DHAA	
CCOc1ccc(C)cc1S(=O)(=O)Nc1ccccc1CC	2884302	XYNSJAMLWHXLLU-UHFFFAOYSA-N	319.426	3.757	0	50	DHAA	
O=Cc1ccc(OCCOC(=O)Nc2cccc(Cl)c2)cc1	2983256	OYPNSVZBNXDSCF-UHFFFAOYSA-N	319.744	3.780	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1c(F)cccc1Cl	4749991	MDMLHZIQXLFOIE-UHFFFAOYSA-N	313.737	3.580	0	50	DHAA	
O=C(NCCc1c[nH]c2ccccc12)c1ccc2cc[nH]c2c1	8764985	IFZPZAVTKDFZFY-UHFFFAOYSA-N	303.365	3.622	0	50	DHAA	biogenic
Cc1ccc([C@H](NC(=O)c2ccccc2)c2cccnc2)cc1	15839660	XSYRUCUQQGKEPC-IBGZPJMESA-N	302.377	3.909	0	50	DHAA	
CCCCc1ncc(CN(Cc2ccccn2)CC(C)C)[nH]1	55060549	MRYMGNNASMEVJY-UHFFFAOYSA-N	300.450	3.806	0	50	DHAA	
CSCCCN1CCc2[nH]cnc2[C@H]1c1ccc(C)c(C)c1	67726232	AVUUVCPPKURVKF-GOSISDBHSA-N	315.486	3.727	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)o1	77285780	TVJLTXGXIQWBLD-CQSZACIVSA-N	302.349	3.662	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N(C)CCC[C@@H]1CCCO1	91519143	SKAUXCLBDHIVGY-CYBMUJFWSA-N	310.463	3.606	0	50	DHAA	
CN(C)[C@@H](C(=O)NCCCC1CCCC1)c1ccccc1F	95388775	ZKSARGAEPBDBCC-QGZVFWFLSA-N	306.425	3.515	0	50	DHAA	
COc1c(CNCc2c(C)c(C)c(C)c(C)c2C)c(C)nn1C	158859294	UTNQHQJHFOXCOY-UHFFFAOYSA-N	315.461	3.569	0	50	DHAA	
Cc1nc(CC2CC2)sc1C(=O)Nc1cccc2[nH]cnc12	190457824	RKVIQRKKQCOOHY-UHFFFAOYSA-N	312.398	3.533	0	50	DHAA	
c1ccc(Cc2nc(SCc3nc4ccccc4[nH]3)n[nH]2)cc1	194587408	FZQMDTAYRTYHKC-UHFFFAOYSA-N	321.409	3.564	0	50	DHAA	
O=C(CCc1ccc(-c2ccccc2)cc1)NC[C@H]1CCCOC1	219599363	BZNBVSICOVIBIM-GOSISDBHSA-N	323.436	3.829	0	50	DHAA	
CCc1occc1C(=O)N1CCC[C@H]1CC(=O)c1cccs1	253432386	KARZHXNJEJFUAM-LBPRGKRZSA-N	317.410	3.781	0	50	DHAA	
CN(C(=O)c1cc(-c2ccccc2)on1)C1CCC(F)(F)CC1	288130125	INOXLJKSXWRAAX-UHFFFAOYSA-N	320.339	3.992	0	50	DHAA	
COc1ccc(C2CCN([C@H](C)c3nnc(C)s3)CC2)cc1	328586396	MSMGZVCDAKYGNN-GFCCVEGCSA-N	317.458	3.796	0	50	DHAA	
O=C(NCC1CC1)c1cn(CCCCCF)c2ccccc12	575415333	ZBWTXQPFLUBXFN-UHFFFAOYSA-N	302.393	3.921	0	50	DHAA	in-vitro
CC[C@@H](c1cccc(OC)c1)N(C)Cc1cccc2nccn12	809783488	FAZYLCVLVFLPAY-SFHVURJKSA-N	309.413	3.926	0	50	DHAA	
CS[C@@H]1CC[C@@H](NC[C@@H](O)Cc2ccc3ccccc3c2)C1	819112661	HHSGVWGFDSMPAV-CEXWTWQISA-N	315.482	3.617	0	50	DHAA	
COC1CCC(N[C@H](c2ccccc2F)C2CCOCC2)CC1	903187097	YCZOAGWKHYZVHY-RJYAGPCLSA-N	321.436	3.841	0	50	DHAA	
CCNc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cn1	1179706352	CFYXQRXIJXQSLT-UHFFFAOYSA-N	308.385	3.566	0	50	DHAA	
Cc1ccccc1-c1ncc(CN(C)CC2(C)COC2)s1	1506417503	LBLZZJUUVHNXTH-UHFFFAOYSA-N	302.443	3.587	0	50	DHAA	
CN1CC[C@@H](n2ccnc2-c2cccc(CC(F)(F)F)c2)C1	1857740098	HXBKLAFVKZWVPT-CQSZACIVSA-N	309.335	3.532	0	50	DHAA	
OCC1(NCc2cccc(CC3CCC3)c2)Cc2ccccc2C1	1875344598	MLRHJCXSWHFXGQ-UHFFFAOYSA-N	321.464	3.649	0	50	DHAA	
CC(C)CCc1nc(-c2ncn(C(C)C)n2)n([C@@H](C)C(C)C)n1	1875348217	JJXXZCLCPPWKOO-AWEZNQCLSA-N	318.469	3.923	0	50	DHAA	
C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc3ccoc3c2)cc1	2325889647	DMAZZZOMLXVTSN-UHFFFAOYSA-N	320.348	3.834	0	50	DHAA	
CC1=CC2(CCN(C(=O)c3ccc(F)cc3Cl)CC2)OCC1	2356160589	ZESZXWFGZLEFFV-UHFFFAOYSA-N	323.795	3.821	0	50	DHAA	
CC[C@@H]1CCCCN1C(=S)NC(=O)c1ccccc1Cl	70161	CGBCBEFSIFTFCC-LLVKDONJSA-N	310.850	3.619	0	50	DHAA	
O=C1C[C@@H](c2ccc3c(c2)OCO3)Sc2nc3ccccc3n21	167046	AJFGMSMHTDAJIZ-HNNXBMFYSA-N	324.361	3.642	0	50	DHAA	aggregator
CC(=O)c1cccc(NC(=O)c2ccc(Br)s2)c1	253353	MIINNLKAYPKZLE-UHFFFAOYSA-N	324.199	3.966	0	50	DHAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc(Cl)c1Cl	294157	YWMOHGQQVHRBJF-RKDXNWHRSA-N	316.184	3.823	0	50	DHAA	
CCCN(CCC)C[C@@H](O)COc1ccc2ccccc2c1	2665516	ZJRPTUFWNFAMSR-GOSISDBHSA-N	301.430	3.702	0	50	DHAA	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC21OCCO1	4025580	TWYONAIDRKGWBX-YRXWBPOGSA-N	314.425	3.991	0	50	DHAA	biogenic,in-vitro
Cc1cccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccco2)S3)c1	4268686	ORQRNSBWLNWSPD-ZDUSSCGKSA-N	311.366	3.724	0	50	DHAA	
COC(=O)c1ccc(Cl)cc1NC(=O)CCc1cccs1	4866526	ZMYRLJQVUGRCKZ-UHFFFAOYSA-N	323.801	3.759	0	50	DHAA	
S=c1[nH]nc(Cc2noc3ccccc23)n1-c1ccccc1	5757249	JJTWVDXBXGNNSD-UHFFFAOYSA-N	308.366	3.662	0	50	DHAA	
CCc1ccc(OC(=O)c2nc(SC)ncc2Cl)cc1	6697637	UYCPKJMGHWMOTM-UHFFFAOYSA-N	308.790	3.634	0	50	DHAA	
CCn1c(SCc2ccccc2F)nnc1-c1cccnc1	6732017	ZYAMVVZBIXZBCC-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccccc2OC[C@@H]2CCCO2)cc1	10155838	GITOGNQHXAFPLW-INIZCTEOSA-N	311.381	3.805	0	50	DHAA	
C[C@@H](Oc1ccc(F)cc1F)C(=O)Nc1cc(C(C)(C)C)on1	12380771	UUSXTXLHBIQUAV-SECBINFHSA-N	324.327	3.656	0	50	DHAA	
CNc1ccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1	14952464	UKLWFLKHQCZXMB-MRXNPFEDSA-N	309.413	3.533	0	50	DHAA	
O=C(OC/C=C/c1ccccc1)C(C(F)(F)F)C(F)(F)F	22342466	CKSFRXYMRRNPQX-QPJJXVBHSA-N	312.209	3.984	0	50	DHAA	
COc1ccc(CC[C@@H](C)N[C@@H](C)CCCC(C)(C)O)cc1	23283018	SGLFAELVOKUDOS-JKSUJKDBSA-N	307.478	3.936	0	50	DHAA	
CC[C@@H]1CN(Cc2cccs2)Cc2cc(OC)ccc2O1	55042226	SHOJFUCXVLKBFM-CQSZACIVSA-N	303.427	3.930	0	50	DHAA	
Cc1cc2oc(=O)cc(CN(C)[C@H](C)c3ccon3)c2cc1C	65508696	AFENAUQEAJDUCJ-CYBMUJFWSA-N	312.369	3.591	0	50	DHAA	
COc1ccccc1OC1CN(Cc2cc(F)cc(Cl)c2)C1	72165291	LKDOLZXNVAZDJO-UHFFFAOYSA-N	321.779	3.751	0	50	DHAA	
Cc1ccc(N[C@H]2CCCc3nc(-c4ccccc4)ncc32)nn1	91536993	BDJMTJJVYQQLBJ-INIZCTEOSA-N	317.396	3.732	0	50	DHAA	
CN(CCC1CCOCC1)Cc1ccc(CN2CCCC2)s1	97742756	KVHNRUMKDZCVNJ-UHFFFAOYSA-N	322.518	3.592	0	50	DHAA	
COc1ccc2[nH]c(CN3CCOC4(CCCC4)C3)c(C)c2c1	215284511	PPPBKDIXPMZIFE-UHFFFAOYSA-N	314.429	3.630	0	50	DHAA	
O[C@H]1CC[C@@H](c2nc(C3CC3)nn2-c2ccc(Cl)cc2)CC1	247724796	DABGDCOGEOPNTN-JNSHFYNHSA-N	317.820	3.817	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](C(=O)NCc2ncc(-c3ccccc3)[nH]2)C1	248621145	YAKLBAGCLKUPPR-FOLVSLTJSA-N	311.429	3.765	0	50	DHAA	
C[C@@H](CN1CCCC[C@H]1C(=O)O)c1ccc(C(F)(F)F)cc1	263441733	WSHSISSKBSVSLU-FZMZJTMJSA-N	315.335	3.748	0	50	DHAA	
COc1ccc2c(c1)CCC[C@H]2CNC(=O)c1c(C)coc1C	284616098	IUDJQIKPZBPINV-HNNXBMFYSA-N	313.397	3.755	0	50	DHAA	
CC(C)(C)c1cc(CN2CCc3c(Cl)cccc3C2)[nH]n1	670468159	SNHLTRMKKYMFBB-UHFFFAOYSA-N	303.837	3.919	0	50	DHAA	
C[C@@H]1COCC[C@H]1c1noc(C[C@@H]2C[C@H]2Cc2ccccc2)n1	924052037	LPLWDHFUOCQQEB-MXASKKJJSA-N	312.413	3.631	0	50	DHAA	
Fc1ccc2c(c1)OCCC[C@@H]2NC1CC2(CCOCC2)C1	1616043820	DFLRNNKTVHBXKD-INIZCTEOSA-N	305.393	3.588	0	50	DHAA	
CN(Cc1c(F)cccc1F)c1nc2c(F)cccc2n1C	1875268856	REDPCUSXAMLAMO-UHFFFAOYSA-N	305.303	3.627	0	50	DHAA	
CC[C@@H](Oc1cccc(C)c1)C(=O)OCc1ccc2n[nH]cc2c1	2325855395	XENJUEGMJSHZHB-GOSISDBHSA-N	324.380	3.772	0	50	DHAA	
COc1ccc(-c2noc(COc3cc(C)ccc3C)n2)cc1	92017	RKICFSUDMJUEGQ-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
O=C(O)c1c2c(nc3ccc(Br)cc13)CCCC2	101324	INXRKMNRRUIKBF-UHFFFAOYSA-N	306.159	3.574	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cccc(Cl)c1Cl	294158	YWMOHGQQVHRBJF-IUCAKERBSA-N	316.184	3.823	0	50	DHAA	
Cc1ccc(O)c(NS(=O)(=O)c2ccc3ccccc3c2)c1	407950	FKQNWHYGFNYEFR-UHFFFAOYSA-N	313.378	3.655	0	50	DHAA	
Cc1cc(C(F)(F)F)nc(SCC(=O)c2ccccc2)n1	528874	RMOINYOZUJSSER-UHFFFAOYSA-N	312.316	3.779	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1cc(-c2cccs2)on1	2465674	VSYSMZIJISKVEZ-UHFFFAOYSA-N	306.293	3.934	0	50	DHAA	
Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1	2707854	YPVKJIRPEQUUML-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
O[C@@H](CN(Cc1ccccc1)Cc1cccs1)C(F)(F)F	4060936	FGUVHDGSLLLXOS-AWEZNQCLSA-N	315.360	3.674	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1onc(C)c1Cl	5006996	NPDFGFHFNITYIG-UHFFFAOYSA-N	301.129	3.551	0	50	DHAA	
CCCOc1ccc(Cn2c(CCCO)nc3ccccc32)cc1	6311312	WOLFDSMVWIQLOT-UHFFFAOYSA-N	324.424	3.798	0	50	DHAA	
CC(=O)Nc1nnc(SCc2c(C)cc(C)cc2C)s1	16972594	VQXFYIUCZKVMJA-UHFFFAOYSA-N	307.444	3.714	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1c(F)cccc1F	33269863	BSPOLNSOHUBDPV-ZDUSSCGKSA-N	306.312	3.547	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1Cc1cccn1-c1ccccn1	65505945	XELDMFFDIIEOSX-KRWDZBQOSA-N	322.412	3.814	0	50	DHAA	
Cc1ccccc1[C@H](NC(=O)Cc1ccncc1)c1ccccc1	67965139	SWBQEYBYXIAUGR-OAQYLSRUSA-N	316.404	3.838	0	50	DHAA	
CN(Cc1ccc(CN2CCCC2)s1)C1CCSCC1	97716911	FIYWUQADSJUDNJ-UHFFFAOYSA-N	310.532	3.671	0	50	DHAA	
Cc1ccc(C[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]2C)cc1	100539016	VTAWQGRYTHWZEP-WMZOPIPTSA-N	321.420	3.980	0	50	DHAA	
O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1C1CCCCC1	100552675	LLSJBRAPZCUKKC-ZDUSSCGKSA-N	305.805	3.590	0	50	DHAA	
Cc1ccc2c(CC(=O)OCc3cccc(N(C)C)c3)c[nH]c2c1	170640338	JUDLIAYGAZKEDN-UHFFFAOYSA-N	322.408	3.828	0	50	DHAA	
Cc1ccc2[nH]cc(CCC(=O)N(C)Cc3ccoc3C)c2c1	174237084	CBBJTDTWFNBNMV-UHFFFAOYSA-N	310.397	3.969	0	50	DHAA	
CCC[C@H](Nc1ccc(N2CCOCC2)cn1)c1ccsc1	187839221	HSFKUHSIKBMXIC-INIZCTEOSA-N	317.458	3.933	0	50	DHAA	
C[C@@H]1OCCC[C@@H]1C(=O)Nc1cnccc1-c1cccc(F)c1	189180798	DCIPGPODAJKYEO-WFASDCNBSA-N	314.360	3.641	0	50	DHAA	
Cc1noc(C)c1C(C)(C)C(=O)N[C@H]1CCc2ccc(F)cc21	225480107	WJPKIDVHPVPRAE-HNNXBMFYSA-N	316.376	3.512	0	50	DHAA	
O=C(Cc1ccc(Cl)s1)Nc1cccc(CCCO)c1	241926452	UGHKKZSYQDRDQK-UHFFFAOYSA-N	309.818	3.508	0	50	DHAA	
Cn1nccc1CCN1CCCC[C@H]1c1cc2ccccc2[nH]1	242242299	XTQUIJLMIDWNBL-IBGZPJMESA-N	308.429	3.671	0	50	DHAA	
CCn1ccc(CN(C)C(=O)N[C@H](C)CCc2ccccc2)c1	252498156	QVIYDKYRTANLMJ-MRXNPFEDSA-N	313.445	3.671	0	50	DHAA	
CC(C)c1cc(NC(=O)NCc2nc(C(C)(C)C)cs2)no1	266418480	UBCIOCNTOWTGSB-UHFFFAOYSA-N	322.434	3.874	0	50	DHAA	
C[C@@H]1C[C@H](C(=O)Nc2sccc2C(=O)C(C)(C)C)CCO1	271986475	PJRIVHDLPIGUCL-GHMZBOCLSA-N	309.431	3.731	0	50	DHAA	
CCN1CCC[C@H]1CNC(=O)Nc1cccc(-c2ccco2)c1	299765421	GNUATYQMBWYETA-INIZCTEOSA-N	313.401	3.552	0	50	DHAA	
CN(C)C(=O)c1ccc(CNc2ccc3ccccc3n2)cc1	301070270	IGKLVQFHQKJRIV-UHFFFAOYSA-N	305.381	3.549	0	50	DHAA	
O=C(N[C@@H](c1cccnc1)c1cc2ccccc2o1)C(F)(F)F	369170828	XAVHJECXZXWZDZ-AWEZNQCLSA-N	320.270	3.596	0	50	DHAA	
CC[C@H](NCc1cc2ccccc2n(C)c1=O)c1cccs1	426337126	YQVXHAARQVSGBI-HNNXBMFYSA-N	312.438	3.841	0	50	DHAA	
COc1ccc(O)c(-c2ccc(OCCN3CCCC3)cc2)c1	426388392	KMWRWURAWKKJIV-UHFFFAOYSA-N	313.397	3.542	0	50	DHAA	
Cc1ccc2ncccc2c1CNCC1(N(C)C)CCCCC1	952975146	HKBKVQCTENPZOG-UHFFFAOYSA-N	311.473	3.897	0	50	DHAA	
Clc1ccc2nc(CN3CC[C@@H]4CCCC[C@H]4C3)cn2c1	1321857688	IAOJGTGVRQDKKN-KBPBESRZSA-N	303.837	4.000	0	50	DHAA	
O[C@H]1CN(Cc2cccc3[nH]ccc23)CC[C@@H]1c1ccc(F)cc1	1565505561	GAYVQBNROFWPLP-QUCCMNQESA-N	324.399	3.657	0	50	DHAA	
COc1cc(NC(=O)N2CCC[C@]2(C)c2ccccc2)ccn1	1677416443	RTQAGYUUHAFROF-GOSISDBHSA-N	311.385	3.633	0	50	DHAA	
Cc1cc(CNC(=O)Nc2c(C)ccc3ccccc23)n(C)n1	1875254871	VVDNRYWETKOJNA-UHFFFAOYSA-N	308.385	3.512	0	50	DHAA	
N[C@H]1CC[C@@H](CC(=O)N2CC3(CCCC3)c3ccccc32)CC1	1875287362	GZOZKHCQIHJHCK-IYBDPMFKSA-N	312.457	3.753	0	50	DHAA	
CC[C@@H](C)n1ncc(C(=O)N[C@@H]2CCCC3(C2)N=N3)c1C1CC1	1875370455	PAYQGOUDGOJXDO-DGCLKSJQSA-N	315.421	3.566	0	50	DHAA	
c1ccc([C@H]2Cc3ccccc3N(Cc3csnn3)C2)cc1	2325823808	FQBIZVNUEBRNFJ-INIZCTEOSA-N	307.422	3.885	0	50	DHAA	
CC(C)CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1	52666	SOUAOAUPVHZLHY-UHFFFAOYSA-N	302.418	3.591	0	50	DHAA	
COc1ccc(N2C(=O)CS[C@H]2c2ccccc2F)cc1	180217	AHYWMVKTQUCQDH-INIZCTEOSA-N	303.358	3.613	0	50	DHAA	
Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1F	452471	SXQNLFAVAKSTGD-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1	452659	ZPRSTWDUKPDLAP-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
CCn1cc(Br)c(C(=O)Nc2ccc(C)cc2C)n1	467610	VDTATQQCMDVEEB-UHFFFAOYSA-N	322.206	3.535	0	50	DHAA	
CC(C)OC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2	1054960	YCTDAOAAUGQNSU-UHFFFAOYSA-N	319.382	3.647	0	50	DHAA	
O=C(Nc1cccc2ccccc12)c1ccc2c(c1)OCCO2	1184106	NCJWRVDZZBPUER-UHFFFAOYSA-N	305.333	3.863	0	50	DHAA	
Cc1ccccc1-c1nc2ccc(NC(=O)CCC(=O)O)cc2o1	4520028	NEGYLQUXXNSBHK-UHFFFAOYSA-N	324.336	3.607	0	50	DHAA	
Cc1ccccc1CN(c1ccccc1Cl)S(C)(=O)=O	4858376	IDJSZAIZWMHOJZ-UHFFFAOYSA-N	309.818	3.615	0	50	DHAA	
O=C(CCCOc1ccccc1)NC12CC3CC(CC(C3)C1)C2	4986263	TZGFFYCINCFVQI-UHFFFAOYSA-N	313.441	3.931	0	50	DHAA	
CCCCNC(=O)c1cccc(NC(=O)c2cccs2)c1	12404273	GOSSGNQOJFDHBE-UHFFFAOYSA-N	302.399	3.530	0	50	DHAA	
Clc1c(Br)cccc1I	67799974	BLVSQFGBMQMIRS-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	
CCSc1ccc(NC(=O)N2CCCC[C@H]2COC)cc1	96141315	RKWHBRXEIQSAOB-AWEZNQCLSA-N	308.447	3.831	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1C(=O)c1cnn2c1CCCC2	127094677	ANESCJKSEUJEAD-HNNXBMFYSA-N	303.450	3.650	0	50	DHAA	
C[C@H]1Cc2ccccc2CN1C(=O)c1csc(-c2ccoc2)n1	172790121	DTGIJQFRAFXOBZ-LBPRGKRZSA-N	324.405	3.990	0	50	DHAA	
Cc1ccc2[nH]c(CNC[C@@H]3C[C@@H]4C=C[C@@H]3C43CC3)nc2c1C	209904326	YJOWQUKKMPWFLX-JYJNAYRXSA-N	307.441	3.872	0	50	DHAA	
C[C@H]1[C@@H]2C[C@H]([C@@H]([C@@H]3C(=O)[C@@H]4C[C@@H]3C(C)(C)[C@@H]4C)C2=O)C1(C)C	239287419	CTEHDPNSLFXLOZ-FIJUGYKASA-N	302.458	3.981	0	50	DHAA	
O=C(Nc1ccccc1Br)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	239403295	RSJIBLVDPKATHW-XXINRUCKSA-N	306.203	3.680	0	50	DHAA	
CCc1oc2c(Cl)cc(NC(=O)N3CC[C@@H](O)C3)cc2c1C	299788571	RFXDCNPWKAFRLF-LLVKDONJSA-N	322.792	3.556	0	50	DHAA	
CN(Cc1ncc[nH]1)c1ncnc2sc(-c3ccccc3)cc12	345653201	RZVFWJCOZGXQEI-UHFFFAOYSA-N	321.409	3.718	0	50	DHAA	
CN(C(=O)CNc1ccnc2c(F)cccc12)C1CCCCC1	788847343	FRHFPSJHPZFPTF-UHFFFAOYSA-N	315.392	3.577	0	50	DHAA	
COc1ccc(F)c(CN(C)[C@@H](c2ccccn2)C2CC2)c1F	952979187	VBIKKQUDXWFMIH-GOSISDBHSA-N	318.367	3.952	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)N(C)Cc2cccc3cnccc23)n1	1506407406	NUNIHVQCAUJXPM-MRXNPFEDSA-N	308.429	3.569	0	50	DHAA	
FC(F)(F)[C@H]1CCC[C@H](Cn2ccc(-c3nccs3)n2)O1	1875369128	RMAVBQWYYJIDLX-MWLCHTKSSA-N	317.336	3.507	0	50	DHAA	
C[C@@H](N[C@@H](CO)Cc1ccc(F)cc1)c1cccc2cccnc12	2325773820	IPXWXZSZLOIVOT-RDTXWAMCSA-N	324.399	3.628	0	50	DHAA	
CN(C)CCCOc1ccccc1-c1ocnc1CC1CC1	2356136029	DIDFTLKAQBURCU-UHFFFAOYSA-N	300.402	3.625	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2nc3ccc(C)cc3s2)cc1	360997	URCLEOGMWCPIRF-UHFFFAOYSA-N	312.394	3.931	0	50	DHAA	
Cc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1	442955	ABSKKWMKTQNKRJ-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
Cc1cc(OCC(=O)N[C@H](C)c2ccccc2)ccc1Cl	455201	HXHNLYKXRXXTTR-CYBMUJFWSA-N	303.789	3.905	0	50	DHAA	
COc1ccc(C)cc1NS(=O)(=O)c1cc(C)c(C)cc1C	472467	LYRUIPOARYHCHQ-UHFFFAOYSA-N	319.426	3.730	0	50	DHAA	
O=C(Oc1ccccc1)c1ccc(NC(=O)c2ccco2)cc1	859156	BJOOHUCTFDQMIK-UHFFFAOYSA-N	307.305	3.751	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)OCc2ccccc2F)cc1	1078791	JSCLKEFFBROZSF-UHFFFAOYSA-N	301.317	3.531	0	50	DHAA	
COCCSc1ccccc1C(=O)N1CCc2ccccc21	2865295	CVBDEKSOLXHUBU-UHFFFAOYSA-N	313.422	3.628	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1	4740624	JVRKVMWCZFQVCF-UHFFFAOYSA-N	316.788	3.619	0	50	DHAA	
COc1ccc(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)cc1	5020201	PTTNGRYUJCEDEI-KRWDZBQOSA-N	323.396	3.699	0	50	DHAA	
O=C(O)c1ccccc1OCCCOc1cccc2cccnc12	5898257	HAYGVCOAEBIPLA-UHFFFAOYSA-N	323.348	3.781	0	50	DHAA	
O=C(CSc1nc2cc(Cl)ccc2o1)N1CCCCC1	6243401	MMGAUTSMUUXIQS-UHFFFAOYSA-N	310.806	3.586	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc2C1	6881341	JYWSCVVWRNLHOZ-UHFFFAOYSA-N	314.816	3.645	0	50	DHAA	
Cc1nc2ccc(Br)cc2c(O)c1CN1CCCC1	8714081	MHUDYDZAPOYHNU-UHFFFAOYSA-N	321.218	3.607	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1ccc(CN2CCCC2)cc1	10368162	ZXVMMTWDUGGOJA-UHFFFAOYSA-N	316.351	3.813	0	50	DHAA	
O=C1Oc2ccc3ccccc3c2C[C@@H]1C(=O)c1ccccc1	11848533	ZSSLJXUNDUZGRR-QGZVFWFLSA-N	302.329	3.800	0	50	DHAA	
O=C(Nc1cccc(CCc2ccncc2)c1)c1ccccn1	12360595	JRVWGVJDXURITA-UHFFFAOYSA-N	303.365	3.514	0	50	DHAA	
COCCN(Cc1cccs1)Cc1cccc2cnccc12	55343883	XMQXJKBLKDVERZ-UHFFFAOYSA-N	312.438	3.945	0	50	DHAA	
Cc1cccc(CNCC(=O)Nc2ccc(Cl)cc2F)c1C	65494189	HPGJJWTZMFHGPR-UHFFFAOYSA-N	320.795	3.824	0	50	DHAA	
CCc1nnsc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1	77565504	RDPBLASAFMSDCA-CQSZACIVSA-N	319.405	3.607	0	50	DHAA	
CCC[C@@H]1CN(Cc2cncn2C2CCCCC2)C[C@H]1N(C)C	82121387	GQJSIUHZCTVDBA-VQIMIIECSA-N	318.509	3.550	0	50	DHAA	
CC1=C(C)C[C@@H]2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@H]2C1	91270668	RPKJULNWCWUDRR-KBPBESRZSA-N	323.314	3.941	0	50	DHAA	
c1cc2[nH]c3c(c2cc1-c1nc([C@@H]2CCOC2)no1)CCCC3	96153477	HDOCEAHVGFWEDA-GFCCVEGCSA-N	309.369	3.601	0	50	DHAA	
CC1(C)C[C@H](NC(=O)Cc2n[nH]c3ccccc23)c2ccccc21	124064750	YXDFLTHKWUOKAR-SFHVURJKSA-N	319.408	3.644	0	50	DHAA	
Cc1noc(-c2ccccc2)c1NC(=O)N[C@@H](C)c1cccnc1	126674662	SQTRLRQXUVYNDV-LBPRGKRZSA-N	322.368	3.928	0	50	DHAA	
C[C@@H]1C[C@H]1[C@@H](NC(=O)N(C)Cc1nccs1)c1ccccc1	195532574	LSQSKXJBKGWEGH-XPKDYRNWSA-N	315.442	3.682	0	50	DHAA	
C[C@H](NC(=O)NCc1ccccn1)c1cc2cc(F)ccc2o1	225619150	MPLOLVAHRTTZNK-NSHDSACASA-N	313.332	3.527	0	50	DHAA	
C[C@@H]1CCC[C@H](OCC(=O)N2CCC[C@]3(CC=CCC3)C2)C1	230212361	FGGWDXDFCWMCID-ZIFCJYIRSA-N	305.462	3.931	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)C(=O)C1(c2ccc(Cl)cc2)CC1	252510053	ZATQECZQOCEWEJ-INIZCTEOSA-N	321.848	3.789	0	50	DHAA	
Nc1cc(Br)c(Br)c(C(F)(F)F)c1	263624657	SKDXDOUEBVTAQL-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
CCN(C(=O)c1cncc2ccccc12)[C@@H]1CCOC(C)(C)C1	291582351	KMWQISHQVGUGMK-OAHLLOKOSA-N	312.413	3.655	0	50	DHAA	
C[C@H](NCc1cnn(CC(F)F)c1)c1cc2cccc(F)c2o1	353157777	WNNXWWPTXVKSKE-JTQLQIEISA-N	323.318	3.884	0	50	DHAA	
Cc1ccsc1CNC(=O)N1CCCC[C@@H]1c1cccnc1	426674014	ILCMTXVWOCNKLN-OAHLLOKOSA-N	315.442	3.888	0	50	DHAA	
O=C(C1CCOCC1)N1CC2(CCCCC2)[C@H]1c1ccccc1	458138832	WMGUTUVSJIPBIT-GOSISDBHSA-N	313.441	3.947	0	50	DHAA	
Cc1n[nH]c(C)c1CCCN(C)C(=O)CCCc1cccs1	584900537	HSQPKLZJLUFVRX-UHFFFAOYSA-N	319.474	3.502	0	50	DHAA	
C[C@@H](Cc1ccc(NC(=O)C2CCC=CCC2)cc1)C(=O)O	634803968	RDDUHUSLAKHDHU-ZDUSSCGKSA-N	301.386	3.635	0	50	DHAA	
CC(C)[C@H]1N(C(=O)N[C@@H](C)c2nccs2)CC12CC=CC2	888094254	BSZACPJAQQFDLB-QWHCGFSZSA-N	305.447	3.590	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)c1ccnc2c(F)cc(F)cc12	1506425017	KGDMAZKKRLLZEC-ZDUSSCGKSA-N	306.356	3.908	0	50	DHAA	
CCn1ccc2cc(C(=O)N[C@H]3C[C@@H]3c3ccccc3)ccc21	1565527314	MGJPKRRWBAGIFW-MSOLQXFVSA-N	304.393	3.947	0	50	DHAA	
CC(C)CO[C@@H](C)c1noc(COc2ccc(CCF)cc2)n1	1775990773	HILNOLYXPVWIOK-ZDUSSCGKSA-N	322.380	3.894	0	50	DHAA	
O=C(Nc1cc2c(cn1)CCCCC2)Nc1c[nH]nc1C1CC1	2325763902	CYKPEFNNTCQMHU-UHFFFAOYSA-N	311.389	3.595	0	50	DHAA	
O[C@@H]1CCN(c2ccc(-c3ccc(F)c4cnccc34)cc2)C1	2325854969	BNTMDORKANNMHF-OAHLLOKOSA-N	308.356	3.612	0	50	DHAA	
Cc1ccc(N(C)C)cc1NC(=O)COc1ccc(Cl)cc1	251754	BVXDCDNPINYTIV-UHFFFAOYSA-N	318.804	3.732	0	50	DHAA	
COc1cc(CNc2cccc(SC)c2)cc(OC)c1O	280086	GTLPTWZRVXPARA-UHFFFAOYSA-N	305.399	3.743	0	50	DHAA	
COc1ccc(NC(=O)[C@H](OC)c2ccccc2)cc1Cl	453511	YWKLPSRAQGDBEA-OAHLLOKOSA-N	305.761	3.675	0	50	DHAA	
O=C(Nc1ccccc1C(=O)Nc1ccccc1F)c1ccco1	468124	DVTCTJPQIBUQJV-UHFFFAOYSA-N	324.311	3.923	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1	476942	ZUEFBUFTMAJSMS-UHFFFAOYSA-N	324.336	3.994	0	50	DHAA	
OCCN[C@@H]1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21	1820907	RXIUMAOXORBRCY-LJQANCHMSA-N	306.409	3.794	0	50	DHAA	in-vitro
Cc1ccc2oc(-c3cccc(NC(=O)[C@@H]4CCCO4)c3)nc2c1	2875705	ARCSQRZNZAXFFF-KRWDZBQOSA-N	322.364	3.921	0	50	DHAA	
C/C(=C\c1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1	4602608	IKESVNDXMWZZTB-BQYQJAHWSA-N	313.304	3.599	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(C)c2)cc1OC	6725424	DBHCINVFTGNWKF-CQSZACIVSA-N	313.397	3.812	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1	7068297	DVJUJSBNRKCEMX-UHFFFAOYSA-N	306.724	3.690	0	50	DHAA	
CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1ccccc1	7720092	XVYAZIGOBRGQRF-UHFFFAOYSA-N	321.380	3.707	0	50	DHAA	
CC(C)=CC(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(C)c(C)c1	12301809	MDXNBOHOEKGRKN-GOSISDBHSA-N	323.440	3.949	0	50	DHAA	
CC(C)c1nccn1CCCNCC[C@H](C)CCCC(C)(C)O	32508991	ZAQKVFKBJUGSBP-QGZVFWFLSA-N	323.525	3.954	0	50	DHAA	
Cc1ccoc1C(=O)Nc1cccc(C(=O)NC(C)(C)C)c1C	55211884	YZUTVPAARPBQHK-UHFFFAOYSA-N	314.385	3.677	0	50	DHAA	
Cc1nc(C(=O)N[C@@H](c2ccncc2)c2ccccc2C)cs1	67802959	JXXBMLYIHJKKPP-KRWDZBQOSA-N	323.421	3.674	0	50	DHAA	
Cc1nc2cc(Cn3ccnc3-c3ccsc3)ccc2n1C	82114805	FIOQBPVXNLMABK-UHFFFAOYSA-N	308.410	3.855	0	50	DHAA	
CN(C(=O)C[C@H]1C(=O)Nc2ccccc21)C1CCC(C)(C)CC1	152664760	RVGZAVHABFYJBD-OAHLLOKOSA-N	314.429	3.540	0	50	DHAA	
Oc1ccc(C2=CCN(Cc3nc4cc(F)ccc4o3)CC2)cc1	176958903	ULMUYBHMKHYTBJ-UHFFFAOYSA-N	324.355	3.962	0	50	DHAA	
CCN(Cc1cc(-c2cnn(C)c2)no1)c1ccc(C)cc1C	185030133	KOFDJKSTQLJIFQ-UHFFFAOYSA-N	310.401	3.718	0	50	DHAA	
Cc1cccc(/C=C/C(=O)N2CC[C@@]3(C2)OCc2ccccc23)c1	186959027	KBWKTRHTTPQCGC-GLCJEOIMSA-N	319.404	3.666	0	50	DHAA	
COc1ccc2nc3c(c(SCCC(=O)O)c2c1)CCCC3	238924233	RFLGXMSEXVUKFL-UHFFFAOYSA-N	317.410	3.689	0	50	DHAA	
CC(C)c1ccoc1C(=O)N(CC(F)(F)F)[C@H]1CCCOC1	252491511	LNUBOGPDHGESIC-NSHDSACASA-N	319.323	3.587	0	50	DHAA	
c1coc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1	253404558	HWLROEBCUGKAMG-UHFFFAOYSA-N	301.309	3.533	0	50	DHAA	
COc1ccc2c(c1F)CC[C@H]2Nc1cn(C)nc1C(C)C	290453576	WCHZXHYMCRHTQC-CYBMUJFWSA-N	303.381	3.791	0	50	DHAA	
CC1(C)C[C@@H](c2ccccc2)N(C(=O)Nc2cnns2)C1	333365695	IBNJQUMILSMDCY-LBPRGKRZSA-N	302.403	3.543	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NC(=O)C1C2CC3CC(C2)CC1C3	408111259	CMOOUXDTZGRXBN-UHFFFAOYSA-N	316.445	3.715	0	50	DHAA	
CCCc1nnc(-c2ccc([C@@H](C)N3CCOCC3)cc2)s1	426507843	IECYTQZUHRNGJZ-CYBMUJFWSA-N	317.458	3.551	0	50	DHAA	
Cc1nc(C(C)C)oc1CN1CCO[C@H](c2cccs2)C1	428407934	XVDNEGIEGPQADN-AWEZNQCLSA-N	306.431	3.741	0	50	DHAA	
Oc1ccc2c(c1)CCN(C/C=C/c1ccc(F)c(F)c1)CC2	685411530	CASOZTQOYMFKTR-OWOJBTEDSA-N	315.363	3.784	0	50	DHAA	
Cc1ccc2c(N3CCn4ncc(Cl)c4C3)ccnc2c1C	2325857891	SVDUYSVAOYGCOU-UHFFFAOYSA-N	312.804	3.722	0	50	DHAA	
C[C@H]1C[C@@H](NC(=O)N[C@@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@@H]2C4)CC[C@H]1C	2325879957	NOXHYQYWVFTGEN-OGPUOEQFSA-N	304.478	3.935	0	50	DHAA	
Cc1cc(C(=O)OCC(=O)c2ccccc2)c2ccccc2n1	408663	UBZLIXYBYIHHSG-UHFFFAOYSA-N	305.333	3.583	0	50	DHAA	
Cc1cc(OCC(=O)N2CCc3ccccc32)ccc1Cl	455462	CZXFSCKXTONOBO-UHFFFAOYSA-N	301.773	3.617	0	50	DHAA	
CCOc1ccccc1Oc1coc2cc(OC)ccc2c1=O	463932	KKYRVIUNXHOMFK-UHFFFAOYSA-N	312.321	3.993	0	50	DHAA	biogenic
COc1cc(C=O)cc(Cl)c1OC(=O)c1ccccc1F	1163466	PPDOJHWGRLQVNR-UHFFFAOYSA-N	308.692	3.519	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C)c2)n1	2886085	LWUPBNMCYFDSOQ-UHFFFAOYSA-N	321.833	3.786	0	50	DHAA	
COc1ccc(NC(=O)c2ccccc2Cl)cc1NC(C)=O	12379580	JIXWISOFUQLOLW-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
Cc1nnc(C)c2c(C)n(-c3cccc(C(F)(F)F)c3)nc12	12406980	DAUDKKRRVXKFEK-UHFFFAOYSA-N	306.291	3.760	0	50	DHAA	
Cc1cccc(CCNCc2cc3c(C)cc(C)cc3[nH]c2=O)c1	12468826	VOSXPWLKYKPTKB-UHFFFAOYSA-N	320.436	3.786	0	50	DHAA	
CCCc1cc(-c2nnc(S)n2Cc2ccco2)cs1	17031230	SCGCQVZDAPHQEM-UHFFFAOYSA-N	305.428	3.889	0	50	DHAA	
CC(C)N(Cc1ccccc1Cl)C(=O)Cc1ccncc1	55090944	JEISSDSHQJPESU-UHFFFAOYSA-N	302.805	3.715	0	50	DHAA	
Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(C(=O)C3CC3)C2)cc1	67447147	AIPZTTWUCMTUJE-MRXNPFEDSA-N	309.413	3.501	0	50	DHAA	
CO[C@H](CNC1CCN(c2ccccc2)CC1)c1cccs1	67868180	CGBLJMSEHRHTPH-QGZVFWFLSA-N	316.470	3.694	0	50	DHAA	
COc1cccc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)n1	71747648	NXDYTTGRCQMCAY-MRXNPFEDSA-N	312.413	3.538	0	50	DHAA	
CN(Cc1csc(-c2cccs2)n1)C(=O)c1ccco1	72429504	PEGLWRMFQLNMRD-UHFFFAOYSA-N	304.396	3.737	0	50	DHAA	
CC(C)c1nc(CN(C)C(=O)c2cc(F)ccc2F)cs1	82120707	JVAWCGRJPQKXOD-UHFFFAOYSA-N	310.369	3.817	0	50	DHAA	
Cc1cc(F)ccc1[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C	148082836	ZIXNBIHJGZBQBM-HNNXBMFYSA-N	307.365	3.775	0	50	DHAA	in-vitro
Fc1ccc(OCc2nc(CSc3ncc[nH]3)cs2)cc1	172931053	BXMGTKVSGIWZED-UHFFFAOYSA-N	321.402	3.877	0	50	DHAA	
CC1(C)CC[C@H](CN2CCC(c3c[nH]c4ncccc34)CC2)O1	184665950	UOCJQLOZKBOMES-OAHLLOKOSA-N	313.445	3.700	0	50	DHAA	
O=C(CCc1cccc(F)c1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	247758477	FVYKPUDWWFBAOV-FXXCCUJSSA-N	301.405	3.699	0	50	DHAA	
FC(F)(F)COc1ccccc1Oc1cncc(Cl)n1	302856707	MBEMGZUWEFYNIL-UHFFFAOYSA-N	304.655	3.863	0	50	DHAA	
O=C(Nc1cccc(CN2CCCC2)c1)c1ccncc1Cl	317740456	PZNFONCUIHOLIQ-UHFFFAOYSA-N	315.804	3.583	0	50	DHAA	
CCCc1nc(CN2CCC[C@@H](C[C@@H]3CCOC3)C2)cs1	369416420	GPCIPJPHSSZSTL-GJZGRUSLSA-N	308.491	3.734	0	50	DHAA	
CCCCN(Cc1ccc(C)s1)C(=O)[C@H](C)n1ccnc1	426513711	PXOSITJFHRYSHO-AWEZNQCLSA-N	305.447	3.643	0	50	DHAA	
Cc1cccc([C@H](NC(=O)CCc2cccc(F)c2)C2CC2)n1	584891900	XJTKTMYMJBZAKR-LJQANCHMSA-N	312.388	3.729	0	50	DHAA	
Clc1ccc2nc(NC3CCN(CC4CC4)CC3)cnc2c1	623875480	KWXHIDBVKAIDTN-UHFFFAOYSA-N	316.836	3.570	0	50	DHAA	
CO[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc(C(F)(F)F)c(F)c1	670461327	ZWJSLGHCWRHHID-ITGUQSILSA-N	317.326	3.986	0	50	DHAA	
Cc1nccn1CC[C@H](C)N(C)Cc1ccc2ncccc2c1	823647184	ITMWXBKNEGMAJV-HNNXBMFYSA-N	308.429	3.650	0	50	DHAA	
COc1c(Cl)cccc1-c1noc(-c2ccnn2C(C)C)n1	904180846	GFFWLYSBSWUTNM-UHFFFAOYSA-N	318.764	3.843	0	50	DHAA	
C[C@H](C(=O)Nc1nccnc1C1CC1)c1ccc(Cl)s1	906415967	GHKIBRFDYZRLBE-QMMMGPOBSA-N	307.806	3.811	0	50	DHAA	
CCc1c(NC(=O)c2sc3cccc(F)c3c2C)cnn1C	1775996342	WAGFGMWTMIJEFK-UHFFFAOYSA-N	317.389	3.897	0	50	DHAA	
CCn1cncc1CN1C[C@H](C(C)C)O[C@H](c2ccccc2)C1	1875241375	VPBXPWPHHPYOFP-MOPGFXCFSA-N	313.445	3.501	0	50	DHAA	
CC(C)(O)CCN1C[C@H](C(C)(C)C)O[C@H](c2ccccc2)C1	1875242948	JIDYSABUNOIUQK-DLBZAZTESA-N	305.462	3.636	0	50	DHAA	
CC[C@@H](NCc1cnc2c(C)cccn12)C1Cc2ccccc2C1	2325859159	PXRBAWVKQGASTJ-HXUWFJFHSA-N	319.452	3.926	0	50	DHAA	
CN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1	206670	SCPZJYUBCGVFCS-UHFFFAOYSA-N	323.392	3.562	0	50	DHAA	
CCOc1ccc(C(=O)N2CCc3ccccc32)cc1OCC	265950	WYVXVGVGQCQVKZ-UHFFFAOYSA-N	311.381	3.687	0	50	DHAA	
S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCOCC1	467774	ABXWNUUVJVRLLE-UHFFFAOYSA-N	314.410	3.508	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)CSc2ccc(C)cc2)cc1	470210	DZIGYBTTYPJQPD-UHFFFAOYSA-N	314.410	3.684	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CCC1	615447	PXWGLQLFRZAOAC-UHFFFAOYSA-N	303.214	3.607	0	50	DHAA	
COc1ccc(/C=C/C(=O)NCCSC2CCCCC2)cc1	2813957	WSNNZZMQYFMMAL-FMIVXFBMSA-N	319.470	3.891	0	50	DHAA	
O=C(Nc1ccccn1)[C@@H]1[C@H](c2ccccc2)C1(Cl)Cl	3058356	OTHLFWDRXAXAGB-STQMWFEESA-N	307.180	3.608	0	50	DHAA	
Cc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1C	6730674	UVHYRZJBINFKJC-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
O=C(Nc1ccccc1Cl)c1ccc(N2CCCC2=O)cc1	8286689	YZBRVBSNMPMTDS-UHFFFAOYSA-N	314.772	3.719	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc(Cl)c2)c2c(C)noc2n1	14179875	FJHGJVHURBOLSY-UHFFFAOYSA-N	301.733	3.745	0	50	DHAA	
N=c1oc2ccc(Cl)cc2cc1C(=O)NC1CCCCC1	17031152	AYFRHFDLBLWNLH-UHFFFAOYSA-N	304.777	3.628	0	50	DHAA	
Cc1nn2c(C(=O)O)cc(-c3ccc(Cl)cc3)nc2c1Cl	20617284	NGQMEMBMAGBYSY-UHFFFAOYSA-N	322.151	3.710	0	50	DHAA	
FC(F)(F)c1cccc([C@@H](c2ccccc2)N2CCNCC2)c1	22028472	VOQCGPJENVDOCK-QGZVFWFLSA-N	320.358	3.700	0	50	DHAA	
Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@H]3C)cc1	33088828	YPJRRSQZWQYAAV-CYBMUJFWSA-N	318.376	3.679	0	50	DHAA	
Cc1sc2ncnc(NCC[C@H](C)n3ccnc3)c2c1C	65396830	YMWIKYQGNPRKLF-JTQLQIEISA-N	301.419	3.568	0	50	DHAA	
O=C(c1cncc(-c2ccc(F)cc2Cl)n1)N1CCCCC1	67784377	BMPCJPOWHPSSBB-UHFFFAOYSA-N	319.767	3.562	0	50	DHAA	
CCCc1nnc2sc(Cc3c(C)[nH]c4ccccc34)nn12	71711961	YFKVNZZXUCDZOO-UHFFFAOYSA-N	311.414	3.519	0	50	DHAA	
CC(C)n1ccnc1CN1CCC(OCc2ccccc2)CC1	72164187	SWMQRARQCDARGB-UHFFFAOYSA-N	313.445	3.645	0	50	DHAA	
Cn1ccnc1-c1nccn1CC1(c2ccc(Cl)cc2)CC1	72439302	MIWSHJYPPMREFL-UHFFFAOYSA-N	312.804	3.669	0	50	DHAA	
O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@H]1C=C[C@H]2C12CC2	101127746	FZFDSNPOONNEQV-JOCBIADPSA-N	315.372	3.541	0	50	DHAA	
CCCc1cc(Oc2ccc(OC(C)C)cc2)n2ncnc2n1	117326623	OZWVOFSIIYMSIA-UHFFFAOYSA-N	312.373	3.656	0	50	DHAA	
COCc1ccc([C@@H]2CCCN2CCOc2ccc(F)cc2)o1	131414291	QHNVDRHQCQQKOF-KRWDZBQOSA-N	319.376	3.781	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc(COc2ccccc2)n1	190400413	KRKMJPHFWOOJPJ-ZFWWWQNUSA-N	302.374	3.567	0	50	DHAA	
CN(C(=O)Nc1nnc(-c2cc3ccccc3o2)s1)C1CC1	191788306	ZVSKZUNAEVLJOC-UHFFFAOYSA-N	314.370	3.577	0	50	DHAA	
CC(C)c1nnc(CCC(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)o1	221820104	VXCYHKVNRYYCDJ-SNUQEOBHSA-N	320.433	3.884	0	50	DHAA	
Cc1cc(C)c2c(c1)N(C(=O)C[C@@H](N)c1ccccc1)CCC2	237617761	SREAERMNVKVRKI-GOSISDBHSA-N	308.425	3.673	0	50	DHAA	
CCN(CCCO[C@H]1CCCCO1)[C@H](C)c1cccc(O)c1	252514937	FIEPZQXAIFSRSQ-QAPCUYQASA-N	307.434	3.708	0	50	DHAA	
C[C@H]1CCC(C)(C)N1C(=O)Cc1csc(-c2ccccn2)n1	408520316	SIAVNPSQJMBNCG-LBPRGKRZSA-N	315.442	3.537	0	50	DHAA	
Fc1ccc(N2CCC(NCc3ccsc3)CC2)cc1F	952969273	MWPYDFYUCWDJBZ-UHFFFAOYSA-N	308.397	3.785	0	50	DHAA	
c1ccc(-c2cc(CNc3ccc4ncccc4c3)[nH]n2)nc1	1201151502	XRXHQLOCRCISDV-UHFFFAOYSA-N	301.353	3.632	0	50	DHAA	
C[C@H](NC1CCN(Cc2ccco2)CC1)c1ccc(F)cc1F	1506401514	IUXVVYZERYWVNC-ZDUSSCGKSA-N	320.383	3.873	0	50	DHAA	
Cc1cc(N2CCC3(CC2)OCCc2sccc23)cc(C)n1	1704303800	JAVAHRUHEFVYGK-UHFFFAOYSA-N	314.454	3.828	0	50	DHAA	
CCSCc1nnc2sc(Cc3ccc(Cl)cc3)nn12	1775972279	RCVHASMLDNCAKX-UHFFFAOYSA-N	324.862	3.683	0	50	DHAA	
CN(C)Cc1cccc(Cn2ccnc2-c2ccccc2F)c1	1857683237	YRSXXOZRYMGNHC-UHFFFAOYSA-N	309.388	3.799	0	50	DHAA	
CN(c1nccn2ccnc12)[C@H]1CCC[C@H]1Cc1ccccc1	2325865068	LQQXVONBVWLZSY-IRXDYDNUSA-N	306.413	3.577	0	50	DHAA	
Cc1ccc(Br)c(OC(=O)[C@H](C)c2cccnc2)c1	2325865917	URDQULYTTROUAP-LLVKDONJSA-N	320.186	3.862	0	50	DHAA	
CCn1nnc2cc(CN3CCC=C(c4ccccc4)C3)ccc21	2325871049	ZTUXRQBKDHEYOT-UHFFFAOYSA-N	318.424	3.741	0	50	DHAA	
Cc1nn(C)c(C(=O)Nc2ccc(Cl)cc2Cl)c1Cl	373780	PWLHFKMTPHHOKF-UHFFFAOYSA-N	318.591	3.941	0	50	DHAA	
CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCCO3)ccc21	468621	VNCMYEDNSOVUIC-GOSISDBHSA-N	308.381	3.932	0	50	DHAA	
COc1ccc(O[C@H](C)C(=O)NC2CCCCCCC2)cc1	514355	UDJICLXHHGLTKD-CQSZACIVSA-N	305.418	3.692	0	50	DHAA	
Cc1ccc(OCCCn2c([C@H](C)O)nc3ccccc32)cc1	2697304	VWDKXSYZXPNSHS-HNNXBMFYSA-N	310.397	3.867	0	50	DHAA	
O=C(Cn1cc(C(=O)C2CCCCC2)c2ccccc21)NC1CC1	2873744	POSRQEFAPZIPBW-UHFFFAOYSA-N	324.424	3.683	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCNC(=O)c2ccccc2O)c1	2987995	ANMJFFPKIIINCY-UHFFFAOYSA-N	313.397	3.633	0	50	DHAA	
CCN(CC)c1ccc(NC(=O)Cc2ccccc2OC)cc1	3548869	GMDVSGVXZGKYTK-UHFFFAOYSA-N	312.413	3.723	0	50	DHAA	
C[C@@H](Oc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1	3901755	SBCMJKRWCSBOEA-QGZVFWFLSA-N	323.436	3.935	0	50	DHAA	
O=C(Nc1cccc(O)c1)c1cc(-c2cccc(Cl)c2)on1	3908271	JYJMVXOKLUBXSQ-UHFFFAOYSA-N	314.728	3.953	0	50	DHAA	
Cc1cccc2[nH]c(SCC(=O)N(C)c3ccccc3)nc12	9191662	OMTWFKWCYWRHJD-UHFFFAOYSA-N	311.410	3.626	0	50	DHAA	
Cc1c(C(=O)NCCc2ccc(O)cc2)oc2c(F)cccc12	12591162	GLMIIWKEVKFZBA-UHFFFAOYSA-N	313.328	3.558	0	50	DHAA	
Cc1ccc(NS(=O)(=O)Cc2ccccc2Cl)c(C)c1	16578602	YKPWMHUKNVSHGH-UHFFFAOYSA-N	309.818	3.899	0	50	DHAA	
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2ncccc2C)c1	16603337	VIOKBDCNLHTSSV-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
Clc1ccc(OC2CCN(CCc3ccccn3)CC2)cc1	19299752	GOTPURSHOUIPME-UHFFFAOYSA-N	316.832	3.821	0	50	DHAA	
O=C(Nc1ccccc1-c1nc(-c2ccco2)no1)c1ccco1	22461398	DRBCOXWODJOJFE-UHFFFAOYSA-N	321.292	3.842	0	50	DHAA	
COc1cc(-c2cccc(-c3cc[nH]n3)c2)ccc1NC(C)=O	23368321	JHIBAQOJLWKGPV-UHFFFAOYSA-N	307.353	3.711	0	50	DHAA	
CCCC(CCC)C(=O)N1CCC(n2cc(C3CC3)nn2)CC1	48130329	COWUTNJOKZYDFM-UHFFFAOYSA-N	318.465	3.535	0	50	DHAA	
CCc1ccc(CN(C)Cc2cc3c(cc2Cl)OCO3)nc1	65508776	RPSDZCAEQQFYAW-UHFFFAOYSA-N	318.804	3.658	0	50	DHAA	
Cc1cc(F)ccc1C(=O)N1CC(Oc2c(C)cccc2C)C1	92098653	DSFZKQINRZBGSK-UHFFFAOYSA-N	313.372	3.654	0	50	DHAA	
CCO[C@H]1C[C@H](NC(=O)c2ccc(-n3cccc3)cc2)C12CCC2	170638829	JUGCMNMHORZNMY-ROUUACIJSA-N	324.424	3.555	0	50	DHAA	
Cc1nc(CC(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cs1	218489619	LBTYDMFCAJSEPF-ZFWWWQNUSA-N	305.443	3.920	0	50	DHAA	
COc1cccc(S(=O)(=O)Nc2cccc3ccccc23)c1	252495686	OWHQDYGFNIPQDY-UHFFFAOYSA-N	313.378	3.649	0	50	DHAA	
CCCN(Cc1ncccc1C(=O)O)[C@@H]1CCc2ccccc2C1	652400539	AVRKVPPNJMFUBN-QGZVFWFLSA-N	324.424	3.549	0	50	DHAA	
C[C@@]1(CCc2ccccc2)CCN(Cc2ncccc2C(=O)O)C1	652431835	QVSNZOORGBBLBW-HXUWFJFHSA-N	324.424	3.625	0	50	DHAA	
CC(C)[C@H]1N(C(=O)N[C@@H]2COc3ccccc32)CC12CC=CC2	826020679	WLCGEULXWOZKNA-NVXWUHKLSA-N	312.413	3.506	0	50	DHAA	
CC(C)c1ocnc1C(=O)N1C[C@@H](C)Oc2cc(F)c(F)cc21	906235773	GMTQCYLAEFXSFM-SECBINFHSA-N	322.311	3.504	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@H](c3ccco3)C2)cnc1C(F)F	934607809	XQUPLTAIKXFAMV-NSHDSACASA-N	321.327	3.942	0	50	DHAA	
Cc1nc(CN(C)CCCOc2cccc(Cl)c2)n(C)c1C	952976089	RAZGFOPUXAXWBV-UHFFFAOYSA-N	321.852	3.591	0	50	DHAA	
Cc1c(-c2ccccc2)noc1NC(=O)c1cnc(C2CC2)nc1	1506419051	XSQYFNHHBQDHOR-UHFFFAOYSA-N	320.352	3.570	0	50	DHAA	
FC1(F)CC12CCN(Cc1cnc(-c3cccs3)nc1)CC2	2325811605	DCVUNHKURDAEDF-UHFFFAOYSA-N	321.396	3.826	0	50	DHAA	
Cc1ccccc1-c1nc(=Nc2ccc3[nH]ncc3c2)s[nH]1	2325854790	VBCMQNSUFJUELC-UHFFFAOYSA-N	307.382	3.555	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1OC	121782	IQIZJRGKSXUBDM-UHFFFAOYSA-N	323.751	3.678	0	50	DHAA	biogenic
C[C@@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H](C)O1	279287	RODREYUVBDOVGG-IAGOWNOFSA-N	323.436	3.844	0	50	DHAA	
Cc1c(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)nn1C	371006	AWYIMMBJRSJJFE-UHFFFAOYSA-N	318.591	3.941	0	50	DHAA	
CCc1cc2c(N3CCN(c4ccccc4)CC3)ncnc2s1	446513	QLJQQYHYZBUQIJ-UHFFFAOYSA-N	324.453	3.580	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1ccc(C)cc1C)CC2	2490883	OVABWLFBRRQTIC-UHFFFAOYSA-N	311.425	3.879	0	50	DHAA	
CCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@H]2[C@@H]1c1ccccc1	4008039	BRXLCVAVCONCQE-FHWLQOOXSA-N	321.424	3.866	0	50	DHAA	
C[C@H]1CCC[C@H](N2CCN(C(=O)c3cccc(Cl)c3)CC2)C1	4133692	RVWFFGFGNAMNDI-YOEHRIQHSA-N	320.864	3.677	0	50	DHAA	
CC(=O)COc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12	4387706	FQCILNHNLWONEF-UHFFFAOYSA-N	308.333	3.736	0	50	DHAA	
CCCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1OC	4755517	RJICUGHFMBZLQD-UHFFFAOYSA-N	309.369	3.773	0	50	DHAA	
CN(C)c1ccc(NC(=S)Nc2ccc(N(C)C)cc2)cc1	5423012	PZLTXMRUOFZLOW-UHFFFAOYSA-N	314.458	3.628	0	50	DHAA	
C[C@H](NC(=O)c1cc2c(s1)CC[C@@H](C)C2)c1ccncc1	5636370	FBJIPQWKOBVVEI-NEPJUHHUSA-N	300.427	3.759	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@@H](c1cccc(Cl)c1Cl)NCC2	6658426	VIWGFBVZEDAVEE-GLQYFDAESA-N	300.229	3.949	0	50	DHAA	
Cc1c(C(=O)N[C@H](C)c2ccc3c(c2)OCO3)oc2ccccc12	6825378	OWEOCXQZPMYTOC-GFCCVEGCSA-N	323.348	3.961	0	50	DHAA	
CCN(CCn1cccn1)Cc1nc(-c2cccc(C)c2)oc1C	11816357	JDHSBCMMGMYMON-UHFFFAOYSA-N	324.428	3.677	0	50	DHAA	
CC(C)[C@H](NC(=O)c1ccccc1F)c1nc2ccccc2[nH]1	12382029	NBZPLODTPXPWMJ-INIZCTEOSA-N	311.360	3.829	0	50	DHAA	
CCc1c(C(=O)Nc2ccc3c(c2)OCCO3)csc1C	13327508	HLXBFLRAYXQTMD-UHFFFAOYSA-N	303.383	3.642	0	50	DHAA	
Cc1cc(OCCCCCN2CCOCC2)cc(C)c1Cl	23634139	JLINGZDRRCMALL-UHFFFAOYSA-N	311.853	3.838	0	50	DHAA	
Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1	36567547	OHZNZZHFGFLQDC-UHFFFAOYSA-N	300.383	3.657	0	50	DHAA	
Cc1ccsc1-c1nccn1Cc1ccccc1-n1cncn1	72149617	HZWPOEJAIQEPDH-UHFFFAOYSA-N	321.409	3.549	0	50	DHAA	
CO[C@@H](C)c1cccc(N[C@H](C)c2ccc(-n3cnnn3)cc2)c1	183092670	XCVZNQGIKUIOMB-KGLIPLIRSA-N	323.400	3.543	0	50	DHAA	
Cc1noc(-c2ccccc2)c1NC(=O)[C@H]1Cc2ccccc2O1	183369239	JQRORZFOWCATNI-MRXNPFEDSA-N	320.348	3.592	0	50	DHAA	
O=C(NCc1ccc(C(F)F)cc1)N[C@H]1COc2ccccc21	184061109	XQHADMYKWHPXLK-AWEZNQCLSA-N	318.323	3.557	0	50	DHAA	
O=C(N[C@@H]1CCOc2ccc(F)cc21)c1cc2sccc2[nH]1	192089344	QABAVCNRJFANPF-LLVKDONJSA-N	316.357	3.622	0	50	DHAA	
CC1(C)CCCC[C@@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1	193859181	DNZZACJRTAGPLS-CYBMUJFWSA-N	316.380	3.561	0	50	DHAA	
Cc1noc(C)c1CN1CCCC[C@H]1c1nc2ccccc2[nH]1	215273243	RHVONDIVKDWGOS-KRWDZBQOSA-N	310.401	3.895	0	50	DHAA	
Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)c1occc1C	252479661	BJLTZLOLHVBWCG-UHFFFAOYSA-N	315.760	3.988	0	50	DHAA	
Cc1cc(C(=O)Nc2cc(-c3ccco3)nn2C)c(C)s1	252497173	QASLXKIYHDLKRD-UHFFFAOYSA-N	301.371	3.611	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1)c1nc([C@@H]2CCCO2)no1	278305673	JQVYOBYLKVAXTB-LBPRGKRZSA-N	308.765	3.889	0	50	DHAA	
Cc1nc(N)nc(-c2ccc([C@@H](C)N3CCCC3)cc2)c1Cl	426387147	VNWFYPDLYRMCRJ-GFCCVEGCSA-N	316.836	3.844	0	50	DHAA	
C[C@H](NC[C@H](CO)Cc1c(F)cccc1Cl)c1ccco1	483826940	YHEXABLAAWTLBS-NWDGAFQWSA-N	311.784	3.574	0	50	DHAA	
Cc1ccccc1Cn1ncnc1[C@@H](C)n1ccnc1C(C)C	825236196	YJRUXQNPDAOVCR-OAHLLOKOSA-N	309.417	3.564	0	50	DHAA	
CN1CC[C@@](C)(CN(C)Cc2[nH]c3ccccc3c2Cl)C1	952978208	PMQHPPMYIBYJBB-QGZVFWFLSA-N	305.853	3.595	0	50	DHAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)c1cccc(N)n1	1506416097	TZUIPHKGDPZRQX-UHFFFAOYSA-N	317.820	3.760	0	50	DHAA	
CC(=O)NC(C)(C)C[C@H](C)NCc1ccc(Cl)cc1Cl	1506430442	BBBFSFQVKSOOCC-JTQLQIEISA-N	317.260	3.776	0	50	DHAA	
N[C@H](CCC(=O)Nc1cc2cc[nH]c2cn1)CC1CCCCC1	1875358660	DGTZACRXFSDQRW-OAHLLOKOSA-N	314.433	3.579	0	50	DHAA	
NC[C@H]1CCN(Cc2cc(-c3ccccc3)on2)c2ccccc21	2325759793	PMFRHENYZIFJJU-MRXNPFEDSA-N	319.408	3.794	0	50	DHAA	
Cc1ncn(-c2ccc(CN3CC(Cc4ccoc4)C3)cc2)c1C	2325856298	JNFIUESCMQIVIK-UHFFFAOYSA-N	321.424	3.757	0	50	DHAA	
Cn1nccc1C1=CCN(Cc2cccc3ccsc23)CC1	2325857464	CDXAPZHTTDIRJT-UHFFFAOYSA-N	309.438	3.924	0	50	DHAA	
Cc1cc(C)c2c(N)c(C(=O)N(C)c3ccccc3)sc2n1	109792	RDTCPQBBPPLXDH-UHFFFAOYSA-N	311.410	3.772	0	50	DHAA	
OCCn1c(-c2ccc(Cl)cc2)cn2c3ccccc3nc12	186889	TZCZMUCSIVXMCC-UHFFFAOYSA-N	311.772	3.602	0	50	DHAA	biogenic
CCn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n1	468253	XMFDYGDDKWTSIK-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	474674	HIJMSQMIVRSCJR-UHFFFAOYSA-N	324.424	3.740	0	50	DHAA	
Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)c(C)c1	620734	BZCYJRKEAJOTGU-UHFFFAOYSA-N	309.409	3.990	0	50	DHAA	
CCOc1ccccc1N1CCN(Cc2cccc(C)c2)CC1	1227588	PXEWTPOXFVZOFK-UHFFFAOYSA-N	310.441	3.716	0	50	DHAA	
CCCCc1nnc(NC(=O)Cc2ccc(Cl)cc2)s1	2879300	CXGNDYFUWGGIAG-UHFFFAOYSA-N	309.822	3.715	0	50	DHAA	
Cc1occc1-c1nnc2sc(/C=C/c3ccccc3)nn12	4511832	QFFIYPLKTHWPFG-BQYQJAHWSA-N	308.366	3.925	0	50	DHAA	
CSc1ccccc1NC(=O)[C@@H]1CC(C)=C(C)C[C@@H]1C(=O)O	6740959	OCBCKOSBGMUYDI-OLZOCXBDSA-N	319.426	3.794	0	50	DHAA	
Clc1ccc(-c2noc(CCCN3CCCCC3)n2)cc1	19794817	YJKFFWRUAIOFQY-UHFFFAOYSA-N	305.809	3.809	0	50	DHAA	
Oc1c(Cl)cc(Cl)cc1[C@@H]1NCC[C@@]2(O)CCCC[C@H]12	43170049	GJVDWCJDROYHOC-ZLDLUXBVSA-N	316.228	3.655	0	50	DHAA	
CC(C)=CC(=O)NC[C@@H]1CCCN(Cc2ccc(C)c(C)c2)C1	67872108	ZQTVJNKCFJBLAV-IBGZPJMESA-N	314.473	3.598	0	50	DHAA	
O=C(Nc1ccccc1)c1ccc(-c2cccc3c2CCNC3)o1	71524455	WRSOWQMOQOMFNV-UHFFFAOYSA-N	318.376	3.845	0	50	DHAA	
FC(F)(F)[C@H]1CN(c2ccnc3cc(Cl)ccc23)CCO1	71751273	FDUBBHUQPLHQII-CYBMUJFWSA-N	316.710	3.656	0	50	DHAA	
C[C@H]1C[C@H](C)CN(CCCNC(=O)Nc2cccc(Cl)c2)C1	72117738	CNGZWVXWCGIHOB-KBPBESRZSA-N	323.868	3.830	0	50	DHAA	
Cc1ncsc1CCN(C)C(=O)C[C@@H]1CCc2ccccc21	72406864	XSJJCVXVRRHCIE-HNNXBMFYSA-N	314.454	3.573	0	50	DHAA	
c1ccc(-c2cc(NCCc3cscn3)n3nccc3n2)cc1	72430972	FNXKCMLDBVDBKM-UHFFFAOYSA-N	321.409	3.507	0	50	DHAA	
CCn1ccnc1C1CCN(Cc2cccc(Cl)c2)CC1	92077426	NNOFIUJMUVHBEX-UHFFFAOYSA-N	303.837	3.936	0	50	DHAA	
CCc1ccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1	101332852	KMYQSMSZAJOVQP-ACRUOGEOSA-N	310.485	3.579	0	50	DHAA	
Cc1csc(-c2ccc(C(=O)OCc3cccnc3)cc2)n1	129808881	VZEUXBKVTKKENI-UHFFFAOYSA-N	310.378	3.871	0	50	DHAA	
Cc1nc(C)c(-c2csc(NC(=O)[C@H]3C[C@@H]3C3CC3)n2)s1	176739162	VLIZLPPUBJZFEG-MNOVXSKESA-N	319.455	3.868	0	50	DHAA	
COc1cccc2cc([C@@H](C)N[C@H]3CC[C@H](CO)CC3)oc12	181896740	YPVRDDJUTNTINM-NFAWXSAZSA-N	303.402	3.643	0	50	DHAA	
COc1c(C)cc(CNc2cccc3c2OCC[C@@H]3O)cc1C	184070400	VFAITWOZAWAPKK-KRWDZBQOSA-N	313.397	3.740	0	50	DHAA	
Nc1cc(CN[C@@H](c2cccc(C(F)(F)F)c2)C2CC2)ccn1	191609730	NVBMEHJYMHHABG-MRXNPFEDSA-N	321.346	3.924	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)N(C)Cc2ccc(C)o2)cc1F	194008768	GVNBWYKVIUNLBP-LBPRGKRZSA-N	320.364	3.638	0	50	DHAA	
CC[C@H](Cc1cccs1)N[C@@H]1CCC[C@@H]([S@@](=O)CC)C1	221901114	QKFLPTYSNMBLRL-GIQLZXEWSA-N	313.532	3.739	0	50	DHAA	
c1ccc2c(c1)COCCN2Cc1csc(-c2ccoc2)n1	241446937	NPTRKGOAXJCLOE-UHFFFAOYSA-N	312.394	3.940	0	50	DHAA	
CC(=O)Nc1cccc([C@H](C)N[C@H](C)[C@H]2COc3ccccc32)c1	241707029	QMCFYAZVLOMJEV-IQUTYRLHSA-N	324.424	3.860	0	50	DHAA	
CC(C)c1nnc(CN2[C@H](C)CO[C@H](c3ccccc3)[C@H]2C)o1	246186524	RDLASEBARFDUEJ-CPUCHLNUSA-N	315.417	3.544	0	50	DHAA	
CC[C@@H]1C[C@H](Cc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)CCO1	253432905	POGIZWVKFJRULM-NYTXWWLZSA-N	322.449	3.736	0	50	DHAA	
C[C@@]12C=C3[C@H]4CC[C@@H](C4)[C@@]3(C[C@H]1S(=O)(=O)c1ccccc1)C2	257359355	ZUBUQRHGRFRIDN-BYUHPEARSA-N	314.450	3.985	0	50	DHAA	
Cc1cnc(NC(=O)c2cc(C(C)C)no2)c(Br)c1	269974067	WOOHPKHVFDTIBI-UHFFFAOYSA-N	324.178	3.516	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@H]2c2cc3ccccc3[nH]2)cnn1	276475317	FAMZZWFFYNCNJJ-SFHVURJKSA-N	320.396	3.634	0	50	DHAA	
CO[C@@H]1CCC[C@H](CC(=O)Nc2cnccc2OC(C)(C)C)C1	281393165	ZAXZFCKZYNCIPB-UONOGXRCSA-N	320.433	3.793	0	50	DHAA	
CC(C)[C@H]1N(C(=O)c2snc(O)c2Cl)CC12CCCC2	333302816	CHSHLCXYJNLEJC-LLVKDONJSA-N	314.838	3.543	0	50	DHAA	
COc1ccc(-c2cccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3C4)c2)cn1	426383154	SLNTVGIWVRWQBE-QIIPPGSGSA-N	322.408	3.676	0	50	DHAA	
Cc1ccsc1CN(C(=O)c1ccccc1C(=O)O)C1CC1	426424171	AOFFVZOPWKZIBB-UHFFFAOYSA-N	315.394	3.560	0	50	DHAA	
CSc1c(F)cccc1C(=O)Nc1c(C(F)F)n[nH]c1C	436158925	DVFBHMXMWYBEIE-UHFFFAOYSA-N	315.320	3.769	0	50	DHAA	
CC1=C(C)C[C@H]([C@@H](C)NC[C@@H]2CCO[C@H]2c2ccnn2C)CC1	630061014	VTUFEUYOEULELE-VXIBKDFQSA-N	317.477	3.612	0	50	DHAA	
CCc1cc(C(=O)NCC[C@H](c2ccccc2)c2ccco2)on1	670444968	GYLSLPCXPUIVSV-MRXNPFEDSA-N	324.380	3.782	0	50	DHAA	
CO[C@@H]1CCC[C@@H](CC(=O)N[C@@H](c2nc(C)cs2)C2CC2)C1	684449782	UKWWRZTWXIWLEM-XNRPHZJLSA-N	322.474	3.614	0	50	DHAA	
Cc1cccc(C(N)=O)c1NCc1nc(C)c(C(C)(C)C)s1	901392951	PQMJWBHRYBFYPQ-UHFFFAOYSA-N	317.458	3.768	0	50	DHAA	
CN(C)c1nc2cc(N[C@@H](c3ccccn3)C3CC3)ccc2o1	903146015	BVEKLXXLOGKYLQ-QGZVFWFLSA-N	308.385	3.852	0	50	DHAA	
CN(C)C1(C)CCC(N[C@H](c2ccccn2)C2CCC2)CC1	926796153	JAOZLDZEIZTVKE-AVAKVYKDSA-N	301.478	3.775	0	50	DHAA	
COc1ccc(CC(C)(C)NC(=O)c2cc3ncccc3o2)cc1	935549769	ASVCSHNWERCZGD-UHFFFAOYSA-N	324.380	3.588	0	50	DHAA	
CCCCn1nc(C)cc1NC(=O)c1cccc(OC)c1C	1529158400	CACIRBJMJIMASN-UHFFFAOYSA-N	301.390	3.561	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@@H]3CCC3(C)C)[C@H]2C)cc1F	1875298341	XTMIAXQBUXPXIX-CFVMTHIKSA-N	319.420	3.975	0	50	DHAA	
CC1(C)CC[C@@H](N[C@H]2CCCOC23CCOCC3)c2ccoc21	2325783772	ZZTWKYPVGYZGPI-CVEARBPZSA-N	319.445	3.710	0	50	DHAA	
O=c1c(F)cc2ccccc2n1Cc1cc(-c2ccccc2)no1	2325821362	IVVQWQWCRNMCQY-UHFFFAOYSA-N	320.323	3.844	0	50	DHAA	
O=S(=O)(NN(c1ccccc1)c1ccccc1)c1ccccc1	272440	DGBYZIRNJBIXEI-UHFFFAOYSA-N	324.405	3.718	0	50	DHAA	
CC(C)C(=O)Nc1cccc(NC(=O)c2cccnc2Cl)c1	548203	QKMXXJOOTHJJEL-UHFFFAOYSA-N	317.776	3.582	0	50	DHAA	
CCCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1	1114072	XQWBQNYTFKQZRZ-UHFFFAOYSA-N	317.776	3.726	0	50	DHAA	
CC(=O)OC[C@@]12CO[C@H](c3cccnc3)[C@@H](C(C)=C[C@@H]1C)[C@@H]2C	1189413	LANFJOBBEPUSIU-CJBAZIHXSA-N	315.413	3.551	0	50	DHAA	biogenic
FC(F)(F)Oc1ccc(Cl)c(I)c1	4290338	DYJFXGGNDZJXOA-UHFFFAOYSA-N	322.451	3.843	0	50	DHAA	
O=C(O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1	4413331	WOJHMSPHVQBEBX-UHFFFAOYSA-N	305.293	3.818	0	50	DHAA	
CC(C)c1cc(-c2n[nH]c(=S)n2C[C@H]2CCCO2)cs1	6256974	IEJIKBYYYPRUHN-LLVKDONJSA-N	309.460	3.972	0	50	DHAA	
Cc1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)s1	6700022	ZQGIEERQMOKFBL-UHFFFAOYSA-N	305.783	3.650	0	50	DHAA	
CCC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc24)CC3)C1	12072493	SEONLWMIUPBSJE-INIZCTEOSA-N	321.420	3.770	0	50	DHAA	
CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCCCCC2)c1	14555758	YTFHPGCGMNBYKY-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
COc1ccc(NC(=O)N2CCC[C@H]2c2ccco2)c(OC)c1	15837986	KZUOANCVYBHVMV-AWEZNQCLSA-N	316.357	3.666	0	50	DHAA	
O=c1c2ccc(-c3ccc(F)cc3)nc2[nH]n1-c1ccccc1	20744793	LMCQHHKYZHPXGE-UHFFFAOYSA-N	305.312	3.520	0	50	DHAA	
COc1ccccc1Nc1cc(C)nc2ccc(C(=O)O)cc12	28354011	GIBGVGBVPMEXEN-UHFFFAOYSA-N	308.337	3.994	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)CCCc2cccs2)c1	55284524	NQGFSOOHVBCXPH-HNNXBMFYSA-N	316.470	3.864	0	50	DHAA	
Cc1ccc(C)n1CCCN(C)CCCn1c(C)ccc1C	71767372	RLMBOBHVARKALG-UHFFFAOYSA-N	301.478	3.935	0	50	DHAA	
O[C@@]1(c2ccccc2)CCN(Cc2ccncc2)[C@H]2CCCC[C@@H]21	72478268	XTDLCEXHJFRKTK-PCCBWWKXSA-N	322.452	3.734	0	50	DHAA	
O=C(N1CCC[C@H]1c1ccccn1)C1(c2ccc(F)cc2)CC1	91547992	CZZVBEOJPBVQMN-KRWDZBQOSA-N	310.372	3.616	0	50	DHAA	
CC[C@H]1CCN(C(=O)Cc2csc(-c3cccc(C)c3)n2)C1	130904353	RXRWDBKIDDCPEG-AWEZNQCLSA-N	314.454	3.920	0	50	DHAA	
Cc1ccc(-c2ccncc2)cc1NC(=O)Cc1cccc(O)c1	171142477	KMNYTCPYGYYLMN-UHFFFAOYSA-N	318.376	3.944	0	50	DHAA	
C[C@@H]1CCC[C@@H](C(=O)N2CC[C@@H](n3ncc4ccccc43)C2)C1	222250329	PNVNXGUXURAUPR-BFYDXBDKSA-N	311.429	3.636	0	50	DHAA	
CC1=C(C)[C@H](N[C@@H]2CCC[C@H](C)[C@H]2C)N(CCC(C)C)C1=O	245253797	QTRVLQKYYQBXGS-MJSCVDMRSA-N	306.494	3.952	0	50	DHAA	
CN1CCN(Cc2cccc3ncccc23)C[C@H]1c1ccccc1	248156169	VQXSZEWJNNWWDZ-NRFANRHFSA-N	317.436	3.724	0	50	DHAA	
CN(C(=O)[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	252516144	QHPZQQZOYFAFPO-PYTCMNEWSA-N	319.489	3.865	0	50	DHAA	
Cc1ccc(CN2CCCC[C@H]2c2nnc([C@H]3CCCO3)o2)o1	286215274	LBQCWOUIGMECBL-LSDHHAIUSA-N	317.389	3.550	0	50	DHAA	
Cc1nc(/C=C/c2nnc([C@H]3CCO[C@@H]3C(C)(C)C)o2)cs1	299747960	FOKHYEKBIJMFBT-GSKXSAQWSA-N	319.430	3.924	0	50	DHAA	
COC[C@H]1CCCCN(C(=O)c2ccc(F)c3ccccc23)C1	328589017	XPUQKOJGWFYIOZ-AWEZNQCLSA-N	315.388	3.868	0	50	DHAA	
CN1CCN(C(=O)C[C@@H]2C[C@H]2c2ccccc2)Cc2ccccc21	375303585	RGUJUXVLGOIFMA-OALUTQOASA-N	320.436	3.659	0	50	DHAA	
O=C(Cc1ccccc1C(F)(F)F)NC[C@H]1CCCC1(F)F	452835230	GQRXNOCLTBNMCH-LLVKDONJSA-N	321.289	3.800	0	50	DHAA	
Cc1cncc([C@H](C)N[C@H](C)CCCNC(=O)OC(C)(C)C)c1	495880790	ZSWJYJXLSVADFH-CABCVRRESA-N	321.465	3.734	0	50	DHAA	
CCCCOc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C)cc1	584904395	COKPFBSWXKLWQT-LPHOPBHVSA-N	302.462	3.534	0	50	DHAA	
CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2	674258712	XMVRQFUXGHAUMX-UHFFFAOYSA-N	312.438	3.864	0	50	DHAA	
Cc1cc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)c(C)o1	2325750106	JWABSKKNTKVJTM-WBVHZDCISA-N	301.430	3.707	0	50	DHAA	
Cc1cc(CN(C)C2=NC[C@@H](c3ccccc3)N2)ccc1Cl	2325863665	RTQPDRUYIILPSE-KRWDZBQOSA-N	313.832	3.781	0	50	DHAA	
CC(C)(C)c1cc(C[C@@H]2SCNC2=O)cc(C(C)(C)C)c1O	2274	ILMMRHUILQOQGP-AWEZNQCLSA-N	321.486	3.719	0	50	DHAA	investigational
Fc1ccc(CSc2ncnc3[nH]cnc23)c2ccccc12	31876	JXAZCJXZHNNUAC-UHFFFAOYSA-N	310.357	3.938	0	50	DHAA	
O=C(O)c1c2c(nc3ccc(Br)cc13)CCCCC2	608458	UDPIPXKZLURWKM-UHFFFAOYSA-N	320.186	3.964	0	50	DHAA	
CC(=O)N[C@@H](C)c1nc2ccccc2n1Cc1ccc(C)cc1	616937	ANVAWXZLNRFCNJ-AWEZNQCLSA-N	307.397	3.590	0	50	DHAA	
COc1cc(C)c(S(=O)(=O)Oc2cc(C)cc(C)c2)cc1C	2835761	JUUDKKZSXDLKPQ-UHFFFAOYSA-N	320.410	3.697	0	50	DHAA	
Cc1cccc(C)c1OCCNC(=O)c1cc2ccccc2o1	2839825	UCJYHBHXIWTWAI-UHFFFAOYSA-N	309.365	3.858	0	50	DHAA	
O=C(Cc1cccc2ccccc12)Nc1cccc(C(=O)O)c1	2878950	PRYGHHSLVICWBN-UHFFFAOYSA-N	305.333	3.719	0	50	DHAA	
C[C@H]1CCCN(C2CCN(C(=O)c3cccc(Cl)c3)CC2)C1	4703428	CMZYTSQXPPJIPO-AWEZNQCLSA-N	320.864	3.677	0	50	DHAA	
O=C(Nc1cccnc1)c1cc2cc(Br)ccc2o1	4853049	LPGMQNAZHBXKDF-UHFFFAOYSA-N	317.142	3.843	0	50	DHAA	
Nc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc2ncccc12	8788336	DYNBPMKZYBFMSF-UHFFFAOYSA-N	321.764	3.923	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1ccc(NC(=O)CC)cc1	12138505	RITXJUOSKQMFRZ-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)cc1	15503041	BHIMZNCCCKSZDX-VQIMIIECSA-N	322.408	3.741	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1	30830935	VQMRUVQKHXMHPN-UHFFFAOYSA-N	312.344	3.735	0	50	DHAA	
Cc1ccc(C)c(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1	51529128	RHMBHFDSDZPYPA-UHFFFAOYSA-N	322.408	3.792	0	50	DHAA	
CCCCN(Cc1sccc1C)C(=O)[C@H](C)Cn1cccn1	55073797	YECXBFKDLXQKRY-OAHLLOKOSA-N	319.474	3.718	0	50	DHAA	
COCCN(Cc1ccc(C)cc1)Cc1cnc2ccccc2n1	55308371	JPNYALMREYTASI-UHFFFAOYSA-N	321.424	3.587	0	50	DHAA	
Fc1ccc(OC[C@H]2CCCN(Cc3ccncc3)C2)cc1	72130628	BNAKXXUJFYRMES-INIZCTEOSA-N	300.377	3.512	0	50	DHAA	
O=C(C[C@H]1CCc2ccccc21)NCc1ccc2[nH]ccc2c1	91391297	XYODVNXNSYNIEW-MRXNPFEDSA-N	304.393	3.904	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2nc3c(s2)CCCC3)no1	97636595	GRAUVNAPTAPFLP-AWEZNQCLSA-N	303.431	3.655	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](c3c[nH]c4ccccc34)C2=O)cc1	100609133	DNXUSPRQBHFAKZ-HNNXBMFYSA-N	304.349	3.523	0	50	DHAA	
O=C(N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(CN2CCCCC2)cc1	103410019	MMZKXUHMCCLEBY-WDSOQIARSA-N	312.457	3.591	0	50	DHAA	
CCC1CCC(NC(=O)c2ccccc2[S@](=O)CC)CC1	121635453	XAKQYXXKPKHGIU-ABNGFUMUSA-N	307.459	3.513	0	50	DHAA	
Cc1cccc(NC(=O)N[C@H](c2ccccc2)c2nccs2)n1	124387791	BBZVGHBIOFVXNA-OAHLLOKOSA-N	324.409	3.758	0	50	DHAA	
O=C(Nc1cccc(-c2nnc3n2CCCC3)c1)c1ccccc1	169755520	JIYISRQYEWHDQB-UHFFFAOYSA-N	318.380	3.534	0	50	DHAA	
COc1ncc(C)cc1NC(=O)N1CCC[C@H]1c1ccccc1	174969560	SCLYLTDCFKVCCA-INIZCTEOSA-N	311.385	3.768	0	50	DHAA	
CCN(C(=O)Nc1cc2c(cc1C)OCO2)C1CCCCC1	183769112	MPHAAPOLSGBVSS-UHFFFAOYSA-N	304.390	3.910	0	50	DHAA	
CC(C)c1ccc([S@](=O)Cc2nnc(C3CCC3)n2C)cc1	194524660	BDNHIVPIAFYVBJ-JOCHJYFZSA-N	317.458	3.514	0	50	DHAA	
O=C(NCc1cccnc1)N(CCc1ccccc1)C1CCCC1	195004943	GSYUBQBQTNDCFL-UHFFFAOYSA-N	323.440	3.779	0	50	DHAA	
C[C@H]1C[C@H](N)CCN1C(=O)c1ccc(-c2ccc(F)cc2)s1	237623477	SRWLELUVGURBRO-SMDDNHRTSA-N	318.417	3.506	0	50	DHAA	
Cc1cc(OC[C@@H](O)CN2CCCC[C@H]2C)ccc1C(C)C	239433964	YUQUOARDRCHJKB-SJORKVTESA-N	305.462	3.733	0	50	DHAA	
CC(C)c1cnc(CNc2cccc(CCC(=O)O)c2)s1	263530534	WFZDKGPKOVPVFR-UHFFFAOYSA-N	304.415	3.896	0	50	DHAA	
CC(C)(CO)[C@H](NCC[C@H](O)c1ccccc1)c1cccs1	298424861	GCHPGNXCGIPGSI-DOTOQJQBSA-N	319.470	3.521	0	50	DHAA	
CC(C)c1ccccc1-c1cccc(C(=O)N[C@H]2CCOC2)c1	426697628	ZGYQMCDPYKRQFA-KRWDZBQOSA-N	309.409	3.996	0	50	DHAA	
O=C(N[C@@H]1CCC[C@H](C2CC2)C1)N1CC[C@H](c2ccco2)C1	645049405	UBWRMYOAPLUSBI-HRCADAONSA-N	302.418	3.747	0	50	DHAA	
Nc1ncc(CN2CCC[C@@H](c3ccc(Cl)cc3)C2)s1	670469749	PPDCALCXYZAEPF-GFCCVEGCSA-N	307.850	3.758	0	50	DHAA	
CC(C)c1ccc(-c2noc(COCc3ccccn3)n2)cc1	809250562	BIYSNBJZCRFABN-UHFFFAOYSA-N	309.369	3.972	0	50	DHAA	
O=C(Nc1cnn(C2CCCC2)c1)Nc1cccc(C2CC2)n1	931553848	JSRBVUWLJFYLNQ-UHFFFAOYSA-N	311.389	3.915	0	50	DHAA	
Cc1cc2cc(NC(=O)c3cc(-c4ccccn4)[nH]n3)ccc2o1	952869248	GRXPQROOESIURQ-UHFFFAOYSA-N	318.336	3.779	0	50	DHAA	
Cc1ccc(F)c(CN[C@H](Cn2ccnc2)C(C)(C)C)c1F	952869896	ONASXXYGQRNSRW-OAHLLOKOSA-N	307.388	3.674	0	50	DHAA	
Cc1cc(CNc2ccc3c(c2)nc(C)n3[C@@H](C)CO)cc(C)n1	1474173749	XEHFRGDNDNGCSN-AWEZNQCLSA-N	324.428	3.522	0	50	DHAA	
Cc1cnn(CC(C)C)c1NC(=O)c1cccc(OC(F)F)c1	1529099518	ZUCQEZJOQPDDIA-UHFFFAOYSA-N	323.343	3.701	0	50	DHAA	
c1ccc(COc2ccc(OC[C@@H]3C[N@@]3CC3CC3)cc2)cc1	1875385435	SSZXGEJFIKDQKG-GHTZIAJQSA-N	309.409	3.739	0	50	DHAA	
Cc1c(NC(=O)Nc2cn(C)nc2Cl)cnc2ccccc12	2325829437	JWYXDUXSQWCCKL-UHFFFAOYSA-N	315.764	3.574	0	50	DHAA	
O=C1C[C@@H](CO)CN1c1ccc(-c2cccc3ccccc23)cc1	2325862048	HOUJCAGZXQDTIR-OAHLLOKOSA-N	317.388	3.852	0	50	DHAA	
CO[C@@H](C)C(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1	2356138312	IYBSUGQVMSLKCO-NSHDSACASA-N	304.415	3.709	0	50	DHAA	
Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)O)CCCC2	49002	ZUKUXWXGJZNLQU-UHFFFAOYSA-N	315.394	3.886	0	50	DHAA	
COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1	101407	OTFBEMDTHNFMGM-UHFFFAOYSA-N	318.376	3.937	0	50	DHAA	
CCOC(=O)c1sc2ncnc(N3CCCC[C@H]3C)c2c1C	109832	JRSVZNGGQVTBBP-SNVBAGLBSA-N	319.430	3.555	0	50	DHAA	
CCOC(=O)c1[nH]c(C)c(C(=O)c2c(F)cccc2Cl)c1C	208502	LEQBDVAEPIGCMA-UHFFFAOYSA-N	323.751	3.832	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)C[C@H](C)c2ccccc2)c1	318049	FEBRJQUTOREFDY-AWEZNQCLSA-N	311.381	3.996	0	50	DHAA	
COc1ccc(CCNC(=O)[C@H](C)Sc2ccccc2)cc1	567165	CBKILJJDEYNWRE-AWEZNQCLSA-N	315.438	3.535	0	50	DHAA	
COc1ccc(-c2nn(-c3ccc(F)cc3F)cc2C=O)cc1	732174	ZOKSOUREELTRCU-UHFFFAOYSA-N	314.291	3.639	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1c(Cl)cccc1Cl	761401	OLUCOSICIOJGTN-UHFFFAOYSA-N	310.224	3.988	0	50	DHAA	
O=Cc1c(-c2ccc(Br)cc2)nc2ccccn12	2508653	MEVIQJUAXUCPMB-UHFFFAOYSA-N	301.143	3.576	0	50	DHAA	
COC(=O)c1scc(-c2ccc(Br)cc2)c1N	2513565	VRCWDZZOUSAXIH-UHFFFAOYSA-N	312.188	3.546	0	50	DHAA	
Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C	2760233	BVELGLKLNZTWBL-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
Cc1cc(NC(=O)c2c(C)noc2C)ccc1Br	3533522	YOYFJFBLYCFQCQ-UHFFFAOYSA-N	309.163	3.615	0	50	DHAA	
Cc1nnc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)s1	4274285	RNNLORYWJFRFAC-ZETCQYMHSA-N	313.835	3.619	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)Nc1nc2c(s1)CCCC2	4454889	RVPUKAJJFMLWGQ-AWEZNQCLSA-N	316.426	3.818	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=S)NCCc1ccccc1	4806838	CSLLLJUECOBZPA-UHFFFAOYSA-N	322.433	3.819	0	50	DHAA	
Cc1ccc2c(NC(=S)NC(=O)c3ccccc3)cccc2n1	4865975	YTOSMBGGTFNHPI-UHFFFAOYSA-N	321.405	3.670	0	50	DHAA	
Cc1ccc(NC(=O)c2cncc(Br)c2)cc1F	8083431	YPXPAZUBCITGCM-UHFFFAOYSA-N	309.138	3.544	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(CN3CCCCC3)cc2)c1	10338366	HQFVFPIUQDZELY-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
Fc1ccc(Oc2ncccc2CNc2ncccn2)c(F)c1	12315820	LCSXWFMIUZBTMV-UHFFFAOYSA-N	314.295	3.554	0	50	DHAA	
Brc1ccc(-c2ccc(Br)cn2)nc1	19721269	JNWPRPLNUUMYCM-UHFFFAOYSA-N	313.980	3.669	0	50	DHAA	in-vitro
CC(C)CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1	19782432	JDCFPOZCQIHVEV-UHFFFAOYSA-N	310.441	3.530	0	50	DHAA	
Clc1ccc(Cc2noc(CCCN3CCCCC3)n2)cc1	19791355	MJLNWEQRNCNIHJ-UHFFFAOYSA-N	319.836	3.732	0	50	DHAA	
COc1ccc(-c2ccc(-n3cccc3)nc2)c(OC)c1OC	67714308	KNBKRUDFYIKEMJ-UHFFFAOYSA-N	310.353	3.565	0	50	DHAA	
CC(C)(CC(=O)N1CCC2(CCOCC2)CC1)c1ccccc1	71712297	KAFCJHQGRIEXLU-UHFFFAOYSA-N	315.457	3.774	0	50	DHAA	
Cc1cc(C)c2c(CC(=O)N3CC(c4ccccn4)C3)coc2c1	72165804	GOMQLMONQKGQEZ-UHFFFAOYSA-N	320.392	3.613	0	50	DHAA	
CCOc1ncccc1C(=O)N1CCCCC[C@H]1c1ccco1	76509920	BZYVPAAFVKFYID-HNNXBMFYSA-N	314.385	3.831	0	50	DHAA	
CCc1cc(N[C@@H](c2ccncc2)c2ccc(OC)cc2)ncn1	95517337	PXJRYPVHRIPFEB-LJQANCHMSA-N	320.396	3.644	0	50	DHAA	
Fc1ccc(C2(c3nc(-c4cn5ccccc5n4)no3)CC2)cc1	96136111	FADBFGAXMISCQC-UHFFFAOYSA-N	320.327	3.603	0	50	DHAA	
c1cc2c3c([nH]c2cc1-c1nc([C@@H]2CCOC2)no1)CCCC3	96179546	KOPAVRFXWGVZQA-GFCCVEGCSA-N	309.369	3.601	0	50	DHAA	
C[C@@H](c1cccs1)N(C)C(=O)NCCCOC1CCCC1	127595784	LMOYAKNBKCBXAM-ZDUSSCGKSA-N	310.463	3.800	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC=CO[C@@H]1c1cc(F)ccc1F	200534405	OLXPRJZWYJVTID-UONOGXRCSA-N	311.328	3.833	0	50	DHAA	
Cc1cc2c(cc1CN1CC[C@H]1c1ccc(F)cc1)OCCO2	216394886	NUODOHQZCODRRJ-KRWDZBQOSA-N	313.372	3.852	0	50	DHAA	
Cc1noc(C)c1C[C@@H](C)N[C@@H]1CCCc2ccc(O)cc21	281079652	UKGIOHPLXAHYLP-ADLMAVQZSA-N	300.402	3.595	0	50	DHAA	
Cc1cccc(F)c1NC(=O)NC[C@H]1CCOC2(CCC2)C1	455081076	GZEMHHGCQMAEKA-ZDUSSCGKSA-N	306.381	3.605	0	50	DHAA	
CC[C@@H](NC1CCN(Cc2ccco2)CC1)c1cccc(C)n1	670434632	BCICNQWGVJVRLI-GOSISDBHSA-N	313.445	3.688	0	50	DHAA	
COC[C@@H](C)N(Cc1cccc(F)c1)Cc1ncccc1C	1529120323	WZANDUGAAQAETO-OAHLLOKOSA-N	302.393	3.566	0	50	DHAA	
Cc1nc(COc2cccc(-c3cnc4ccccc4n3)c2)no1	1775978192	CMXOORFZPNCPGH-UHFFFAOYSA-N	318.336	3.567	0	50	DHAA	
Oc1ccccc1CCc1nnc2n1C1C[C@@H]3CC2C[C@@H](C1)C3	1775983442	XSTHWAPCCWTMEB-VRLRAXNCSA-N	309.413	3.617	0	50	DHAA	
COC[C@@H](C)c1c(-c2ccccc2)ncn1C1CCC(O)CC1	1875269272	QVQLPSDVTYZEBA-ODIFPOPNSA-N	314.429	3.776	0	50	DHAA	
O=C1CCCc2occ(C(=O)N3CCCCC4(CCCC4)C3)c21	1875297846	FYNSSWCELMBEQB-UHFFFAOYSA-N	315.413	3.985	0	50	DHAA	
C[C@H](NCc1ccc2c(c1)CCC2)c1nc(-c2cccs2)n[nH]1	2325856774	BJIKRXXEPZMSFW-LBPRGKRZSA-N	324.453	3.873	0	50	DHAA	
O=C(O)c1cccc(N2COc3ccc4ccccc4c3C2)c1	64819	SCNRNPAUAVGSCP-UHFFFAOYSA-N	305.333	3.895	0	50	DHAA	
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccnc1	80775	ZYDFDUCKVZYMRC-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
COc1ccc(/C=C/C(=O)Nc2cccc(C)c2C)cc1OC	116076	OMVJPDJFPVMKAH-PKNBQFBNSA-N	311.381	3.973	0	50	DHAA	
Cc1ccc(C)c(OCC(=O)NCc2ccc(Cl)cc2)c1	371295	LUBULTHKMYDJTN-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccncc1	522127	WWJUEARMULPXOH-UHFFFAOYSA-N	322.364	3.724	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccc(Br)cn1)c1ccccc1	1054780	JHJNSFSWGNQRLJ-CYBMUJFWSA-N	319.202	3.976	0	50	DHAA	
Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1Cl	7782755	PTZHCSJNOPQFFH-UHFFFAOYSA-N	314.816	3.645	0	50	DHAA	
CC(C)(C)OC(=O)Nc1ccc(-c2ncccc2C(=O)O)cc1	65349252	IQIATTSOJFUXNS-UHFFFAOYSA-N	314.341	3.794	0	50	DHAA	in-vitro
CC(=O)c1ccc(-c2c(-c3ccccc3)ncn2CCCO)cc1	65382181	BSOONZLAMGQZNK-UHFFFAOYSA-N	320.392	3.802	0	50	DHAA	
CC(C)c1nccn1[C@@H](C)c1nc(CCc2ccccc2)n[nH]1	65534799	REDQUUFXUCPYAL-AWEZNQCLSA-N	309.417	3.519	0	50	DHAA	
CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@H](CN)O3)s1	142519987	XBXYMMAQSQFHPT-LLVKDONJSA-N	307.802	3.533	0	50	DHAA	
CC1CCC(NC(=O)[C@H](C)N2CCC3(CCCCC3)C2)CC1	170639917	KPASLKOVPMPANV-CGZBRXJRSA-N	306.494	3.726	0	50	DHAA	
C[C@H](C1CC1)N(C)Cc1nnc(-c2cc3c(s2)CCCC3)o1	192906421	FUWWERKIUMNCGG-LLVKDONJSA-N	317.458	3.907	0	50	DHAA	
C[C@@H]1SCCN(Cc2cnc(Cl)cn2)[C@@H]1c1ccccc1	225573973	VWRDNWUQGFJJIE-LRDDRELGSA-N	319.861	3.809	0	50	DHAA	
Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C	230128823	SOCQHZVPVRJVCI-OPQQBVKSSA-N	314.351	3.963	0	50	DHAA	
COc1ccc([C@@H]2OC[C@@]3(CO)[C@@H](C)C=C(C)[C@H]2[C@H]3C)cc1	239403016	RJYHUHMMBLCXKJ-ACOUUOOQSA-N	302.414	3.594	0	50	DHAA	
CCN(CC)Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1	252509274	YJCQQPVKHOPQMQ-UHFFFAOYSA-N	314.404	3.849	0	50	DHAA	
COc1cccc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2c2ccco2)c1	252517889	UIMPFTZUCHOPDN-ZACQAIPSSA-N	311.381	3.755	0	50	DHAA	
Cc1oc2ccccc2c1CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	261836997	IKBZFRRKUAWURK-JQFCIGGWSA-N	313.397	3.959	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)NCCSc2ccccc2)C1	291715527	QDTASAHNJJTKCB-CQSZACIVSA-N	324.515	3.563	0	50	DHAA	
O=C(c1ccc2ncsc2c1)N1CCc2ccccc2CC1	523812108	GITGAKJHXSAVGL-UHFFFAOYSA-N	308.406	3.537	0	50	DHAA	
CCCN(Cc1ccccc1F)C(=O)c1ccc(C)nc1C	614589494	JFFUNYBJCNMAFY-UHFFFAOYSA-N	300.377	3.890	0	50	DHAA	
CC(C)c1onc(-c2cc(Br)cs2)c1C(=O)O	675058262	ZFTATLXGDDYJJJ-UHFFFAOYSA-N	316.176	3.987	0	50	DHAA	
FC(F)CCc1nc(-c2ccc(Oc3ncccn3)cc2)no1	685227218	CYDGYBZGOLKGJE-UHFFFAOYSA-N	318.283	3.517	0	50	DHAA	
O=C(NCCc1csc2ccccc12)N1CCC[C@@H]2C[C@H]21	806454583	HRUSRONBDRWXNH-IUODEOHRSA-N	300.427	3.638	0	50	DHAA	
c1ccc2c(c1)OCC[C@H]2c1noc(-c2onc3c2CCCC3)n1	904004922	VBXJCOXAXHQAMV-GFCCVEGCSA-N	323.352	3.518	0	50	DHAA	
Cc1ccc(N[C@@](C)(C(=O)N2CC=CC2)c2ccccc2)cc1	1506427983	VVPHZKKJOYQJFL-HXUWFJFHSA-N	306.409	3.721	0	50	DHAA	
CN(CC[C@@H]1COCCO1)Cc1ccc(-c2ccccc2)cc1	1775980705	HUFHPWSDEICJKE-HXUWFJFHSA-N	311.425	3.591	0	50	DHAA	
CN(C)C/C=C/C(=O)N[C@H]1C=C(c2ccc(Cl)cc2)CCC1	1875379759	WHODOLBJZZQSPC-BBOMDTFKSA-N	318.848	3.510	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1cnc(-c2ccccc2)n1C	1940198356	IXCHZYOJRZZKRU-MRXNPFEDSA-N	309.413	3.658	0	50	DHAA	
Cc1cccc(N(C)C(=O)Cc2cccc(OCC3CC3)c2)c1	2325870333	SUVVUTHDGWYRFJ-UHFFFAOYSA-N	309.409	3.989	0	50	DHAA	
Cc1ccc2c(Br)cc(Br)c(O)c2n1	1061	BNACJQWJZKPAPV-UHFFFAOYSA-N	316.980	3.774	0	50	DHAA	in-man
Cc1cc(NC(=O)c2ccc(Br)cc2)ccc1O	77819	SFSIMNVEECZLQA-UHFFFAOYSA-N	306.159	3.715	0	50	DHAA	
Cc1sc2ncn(Cc3ccccc3Cl)c(=O)c2c1C	306688	GWYUPXOEIDOZML-UHFFFAOYSA-N	304.802	3.777	0	50	DHAA	
CC(C)CC(=O)Nc1cccc(NC(=O)c2cccs2)c1	316994	MGNVFFCAYDELPY-UHFFFAOYSA-N	302.399	3.985	0	50	DHAA	
C[C@@H](CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1	318947	AMBMOHRJMZFHBK-KRWDZBQOSA-N	308.425	3.529	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1	355040	VUAMWEZSKAOCGZ-UWVGGRQHSA-N	314.168	3.599	0	50	DHAA	
Cc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1	385274	JZNQADYTQHOJLT-UHFFFAOYSA-N	306.394	3.752	0	50	DHAA	
CSc1ccc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1	461830	QPJHXJGBGSCAGE-XNTDXEJSSA-N	313.353	3.892	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)N1CCCc2cc(C)ccc21	609403	KNIWKIVCBITDSO-UHFFFAOYSA-N	324.380	3.766	0	50	DHAA	
Cc1cccc2cc3c(NC(=O)c4ccccc4)nn(C)c3nc12	1275562	DHMPDNVDGYURHA-UHFFFAOYSA-N	316.364	3.682	0	50	DHAA	
O=C(NC(=S)Nc1c(Cl)cccc1Cl)c1ccoc1	2532392	YCXISBLXDOZWST-UHFFFAOYSA-N	315.181	3.713	0	50	DHAA	
CC(C)(C)SCCNC(=O)c1ccc(Br)cc1	2986705	PYDCSHNIYVTAHF-UHFFFAOYSA-N	316.264	3.711	0	50	DHAA	
Cc1nnc(C)c2c(C)n(-c3ccc(Cl)c(N)c3)c(C)c12	4708387	NFNRDEYRYGWFCZ-UHFFFAOYSA-N	300.793	3.890	0	50	DHAA	
CC1=C(C)[C@@H](O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)C1=O	5094320	PRKGBQBJHBMGEW-CYBMUJFWSA-N	314.212	3.726	0	50	DHAA	
O=C(Nc1cccc(-c2noc(-c3ccco3)n2)c1)c1ccco1	6730454	WNTIGYAXTHKHAG-UHFFFAOYSA-N	321.292	3.842	0	50	DHAA	
CCCc1noc(CN2CCC(CCc3ccccc3)CC2)n1	12028027	IYKQQLXFLKZXDQ-UHFFFAOYSA-N	313.445	3.867	0	50	DHAA	
Cc1cnc(NC(=O)[C@@H](C)Oc2ccc(C(C)C)cc2)s1	13330291	HPAQVAJQQDLGIM-GFCCVEGCSA-N	304.415	3.981	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@H]2CCCN2C(=O)c2ccccc2)c1	20399137	NFAUXMFOELFVHJ-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
OCc1ccc(CN(Cc2ccsc2)Cc2ccco2)o1	55270955	ZNPCCQSSRGKZTQ-UHFFFAOYSA-N	303.383	3.629	0	50	DHAA	
O=C(CCC1CC1)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1	65532054	HRANXPCHQVFNLZ-VQTJNVASSA-N	323.436	3.707	0	50	DHAA	
Cc1cc(CN(C)Cc2cccc(OCc3ccccn3)c2)no1	92255097	PKHFVZFUQFYRNH-UHFFFAOYSA-N	323.396	3.589	0	50	DHAA	
c1csc(-c2ccc(CCc3nc([C@@H]4CCOC4)no3)o2)c1	96133508	GDDVJOGBKLKWDS-LLVKDONJSA-N	316.382	3.680	0	50	DHAA	
CC(=O)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1cccnc1	154074992	SJFSXHFRFWRLQA-CABCVRRESA-N	320.348	3.773	0	50	DHAA	
C[C@@H](Oc1cccnc1NCc1cncnc1)c1ccccc1	162408921	ZQWQZKBSQOAOCI-CQSZACIVSA-N	306.369	3.624	0	50	DHAA	
C[C@@H](Cc1ccccc1F)Nc1ccccc1C[S@](C)=O	188465309	UVFOWADAKDTMEW-ZSEKCTLFSA-N	305.418	3.747	0	50	DHAA	
CCc1c(NCc2nccn2CC)cnn1-c1ccccc1C	191728637	MCNJXOILIKPENK-UHFFFAOYSA-N	309.417	3.572	0	50	DHAA	
CC(C)[C@@H](NC(=O)CCc1ccccc1Cl)c1nccn1C	220208716	NVCDZLKWEUQLNP-MRXNPFEDSA-N	319.836	3.520	0	50	DHAA	
CN1CC[C@@H]2CN(C(=O)Nc3ccccc3-c3ccccc3)C[C@@H]21	222319507	WOYYHILBXKWTAD-APWZRJJASA-N	321.424	3.521	0	50	DHAA	
Cc1nc(CO[C@H]2CCN([C@H](C)c3ccccc3F)C2)cs1	225407981	JNOQCLPXZHBYEZ-DOMZBBRYSA-N	320.433	3.943	0	50	DHAA	
O=C(NC[C@H](c1ccc(F)cc1)N1CCCCC1)C1CCCC1	240203831	JTVKUNNOGFYCJV-GOSISDBHSA-N	318.436	3.659	0	50	DHAA	
CN(C)CCOc1ccc(NC(=O)c2sccc2Cl)cc1	253417868	PVGTTYKYHNTYAZ-UHFFFAOYSA-N	324.833	3.594	0	50	DHAA	
C[C@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1	253667257	MBMQEIFVQACCCH-LBPRGKRZSA-N	318.369	3.580	0	50	DHAA	endogenous,in-man
CSc1cccc(NC(=O)N[C@H]2CCO[C@H](C3CC3)C2)c1C	274243529	XPHRWJXIYPZTDU-ZFWWWQNUSA-N	320.458	3.796	0	50	DHAA	
Cc1cc(-c2ccc([C@H](C)N3CCOCC3)cc2)cn2ccnc12	426632937	VIEVEJVNGUYYQI-INIZCTEOSA-N	321.424	3.703	0	50	DHAA	
CCOc1ccc(-c2noc(CN3CCCC34CCC4)n2)cc1	444787128	WXOCOBIUBXEINA-UHFFFAOYSA-N	313.401	3.654	0	50	DHAA	
Cc1ccc2snc(C(=O)N[C@H](C)c3c(C)noc3C)c2c1	645444805	UCRXRXAUZHMUCL-SECBINFHSA-N	315.398	3.701	0	50	DHAA	
c1ccc(CCCCCN[C@H]2CCOC3(CCOCC3)C2)cc1	885966628	ASPGYIJIBIGJCZ-IBGZPJMESA-N	317.473	3.717	0	50	DHAA	
O=C(NCc1cccc2occc12)[C@H]1[C@H]2c3ccccc3C[C@H]21	888100541	WKZDVHKBDHYCBS-NZSAHSFTSA-N	303.361	3.635	0	50	DHAA	
C[C@@H](CC(N)=O)c1ccc(NCc2cscc2Cl)cc1	897837370	TUISXCCJSPNESQ-JTQLQIEISA-N	308.834	3.993	0	50	DHAA	
C[C@H]1C[C@H](CCNc2ccc(S(C)(=O)=O)cn2)CC(C)(C)C1	1163190645	CBKNSOKIYYZYBS-KBPBESRZSA-N	324.490	3.750	0	50	DHAA	
O=C(N[C@H]1CCCCCC[C@@H]1O)c1ccccc1C(F)(F)F	1857686373	SRALIWNAYDRFQR-KBPBESRZSA-N	315.335	3.519	0	50	DHAA	
FC(F)(F)[C@]12C[C@@H]1CN(c1cc(-c3ccccc3)cnn1)C2	1875392733	QZDVQMSWUXVHKE-HIFRSBDPSA-N	305.303	3.532	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)OCc1ccc2c(c1)OCO2	213380	IKKXBSYOWIROCO-UHFFFAOYSA-N	305.717	3.817	0	50	DHAA	
O=C(Nc1ccc(NC(=O)[C@@H]2CC23CCC3)cc1)[C@@H]1CC12CCC2	342703	XWDOSSCQMOSAOD-HOTGVXAUSA-N	324.424	3.944	0	50	DHAA	
O=C1S/C(=C\c2cccs2)C(=O)N1Cc1ccccc1	1082396	XPLHQUUKWXTRHA-LCYFTJDESA-N	301.392	3.985	0	50	DHAA	
C[C@H]1C[C@H](C)CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1	2738512	CIXFZFMWAKNTLF-BQBZGAKWSA-N	307.262	3.500	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccc(C(C)=O)cc2)cc1	3353528	UENDYCBZVGWQHP-UHFFFAOYSA-N	300.383	3.707	0	50	DHAA	
CCCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2	4040509	SAHXJZAROJTWQI-UHFFFAOYSA-N	311.403	3.762	0	50	DHAA	
COc1ccc(CNC23CC4CC(CC(C4)C2)C3)c(OC)c1	4685531	HLSKPCVYSFFZDO-UHFFFAOYSA-N	301.430	3.762	0	50	DHAA	
CCSc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2	4938634	ZIXYFWXVWUQZEQ-UHFFFAOYSA-N	312.438	3.917	0	50	DHAA	biogenic
CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C(C)(C)C	4943842	UUZJENQRJZRBPD-UHFFFAOYSA-N	321.808	3.785	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)c2ccc(Br)o2)c1	6727161	FCKVSJMYEYHIKO-SECBINFHSA-N	324.174	3.542	0	50	DHAA	
CCOc1ccc(NC(=O)c2sc3ncccc3c2N)cc1	10010410	AHGOMIVPWPRDAH-UHFFFAOYSA-N	313.382	3.530	0	50	DHAA	
CC(C)(CO)NCc1ccc(OCc2ccccc2)c(Cl)c1	10473855	XZQCVCVDARWAMG-UHFFFAOYSA-N	319.832	3.780	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c(C)o2)cc1	11616002	PTUYJGSIYMEUIE-UHFFFAOYSA-N	306.365	3.888	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)c1	12138343	VUUSAJQYBOJPKS-UHFFFAOYSA-N	310.397	3.776	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)c1ccc2cccnc2n1	55360509	ILLIEFGAUZULMN-UHFFFAOYSA-N	323.400	3.748	0	50	DHAA	
COc1ccc2c(CN3CCCC[C@@H]3c3ccccn3)n[nH]c2c1	72171458	YOQUHLOMVAPRRR-LJQANCHMSA-N	322.412	3.694	0	50	DHAA	
C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1	86029525	GHAJNZREWTZYQJ-GFCCVEGCSA-N	314.772	3.697	0	50	DHAA	in-vitro
CCn1nc(C(C)C)cc1C(=O)NCCCc1ccccc1F	97610162	VQEJAQJVNBNVDU-UHFFFAOYSA-N	317.408	3.528	0	50	DHAA	
COC(=O)C[C@H]1[C@H]2CC[C@](C)(C13SCCS3)C2(C)C	101141642	QEAHIMONONJKKF-SUNKGSAMSA-N	300.489	3.798	0	50	DHAA	
O=C1CCc2cc(-c3csc([C@@H]4CCCO4)n3)ccc2N1	136490260	LHUQWFLOWUHFMQ-AWEZNQCLSA-N	300.383	3.546	0	50	DHAA	
CCc1nc2c(s1)[C@H](N(C)Cc1csc(C)n1)CCC2	152661573	BTADUZDGNUZQAR-CYBMUJFWSA-N	307.488	3.980	0	50	DHAA	
CC(C)n1nccc1C(=O)N1C[C@H](c2ccccc2)C(C)(C)C1	152777378	JIUDRDKEHZHJRF-MRXNPFEDSA-N	311.429	3.730	0	50	DHAA	
CC(C)(C)c1cc(C(=O)Nc2n[nH]c3c(Cl)cccc23)no1	154269063	DKFQMWJPQCWGPW-UHFFFAOYSA-N	318.764	3.754	0	50	DHAA	
Cc1ccc([C@H](C)N(C)CCOc2ccccc2C(=O)O)cc1	183914148	AQYAPNCNPLPPKM-HNNXBMFYSA-N	313.397	3.765	0	50	DHAA	
CC(C)c1ccc([C@H](C)CC(=O)N2CC[C@H](N)C[C@@H]2C)cc1	236747053	WGXXMXXWNMRZPI-VKJFTORMSA-N	302.462	3.642	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@@H](O)CN1CCC[C@H](C)C1	239302626	FMTHLQDBSCILBQ-ICBNADEASA-N	311.510	3.557	0	50	DHAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1nnc(Cc2ccccc2)o1	241132896	JMYNPIRIZRDSJX-DJIMGWMZSA-N	311.429	3.813	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1	247993994	OEJOWZHPVHNTPQ-OLMNPRSZSA-N	317.429	3.553	0	50	DHAA	
Cc1ccccc1-c1nc(CCn2c(C)nc3ccccc32)no1	257176763	URGZBWMDEFWRKI-UHFFFAOYSA-N	318.380	3.946	0	50	DHAA	
Cc1ccc([C@@H]2CCN(C(=O)CCc3ccccn3)C2)c(C)c1	279698551	OMHWGHHTJCLCFO-QGZVFWFLSA-N	308.425	3.647	0	50	DHAA	
COc1cccc([C@H]2CCCN2C(=O)NCC2CC(F)(F)C2)c1	291964744	PVAITYPHVHZUIR-OAHLLOKOSA-N	324.371	3.587	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H](C)CCN2C(=O)c2cnn3ccccc23)o1	608254907	MSLKMQQONXDVPO-DYVFJYSZSA-N	323.396	3.849	0	50	DHAA	
Cc1ccccc1[C@H]1C[C@H](NC(=O)NCC[C@H]2CC2(F)F)C1	621451507	GRKMKQQILFNNRL-IHRRRGAJSA-N	308.372	3.586	0	50	DHAA	
CCc1ccc(Cn2nc(C)nc2-c2cnc(C3CC3)nc2)cc1	823517668	YDVVHILFWIDZEB-UHFFFAOYSA-N	319.412	3.532	0	50	DHAA	
Cc1oc(C(=O)O)cc1CN1CCC[C@](F)(c2ccccc2)C1	901545041	YELLDEGPXLCUKR-GOSISDBHSA-N	317.360	3.747	0	50	DHAA	
Cc1nc2ccc(NC(=O)Cc3cccc4ncccc34)cc2o1	1264362972	ISNZIORXOLYRCS-UHFFFAOYSA-N	317.348	3.866	0	50	DHAA	
Cn1cnc2cc(Nc3cc(-c4ccccc4)ncn3)ccc21	1651572392	IZKWWNVJQMSEQB-UHFFFAOYSA-N	301.353	3.774	0	50	DHAA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Oc1cccc(C=O)c1	1772717736	IKAIFUXROOOGBZ-DGCLKSJQSA-N	313.180	3.996	0	50	DHAA	
Cc1cc([C@H](C)NC[C@H](CO)Cc2ccccc2C)c(C)o1	2325750103	JWABSKKNTKVJTM-DOTOQJQBSA-N	301.430	3.707	0	50	DHAA	
Cc1cccc(CNCCc2cn(C)c3cc(Cl)ccc23)n1	2325855759	NVVNSTCBRKHEEU-UHFFFAOYSA-N	313.832	3.867	0	50	DHAA	
C[C@H](NCc1ccn2nccc2c1)C1(c2ccccc2)CCC1	2325860125	YHEXNRJLPFPHQW-INIZCTEOSA-N	305.425	3.934	0	50	DHAA	
CC(C)Oc1nccn2c(-c3ccc([C@@H](C)N(C)C)cc3)cnc12	2356155661	LZFQVCFGGUJEMH-CQSZACIVSA-N	324.428	3.806	0	50	DHAA	
CC(=O)Oc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1	183784	LEYKDKVHQCTGNH-UHFFFAOYSA-N	307.708	3.657	0	50	DHAA	
Cc1cc(=O)oc2c(C)c(OCc3ccc(C(=O)O)cc3)ccc12	608937	JOGWJRNUEUOPQY-UHFFFAOYSA-N	324.332	3.687	0	50	DHAA	
Cc1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Cl	1403929	IOUQAPLHJQDFMJ-UHFFFAOYSA-N	301.655	3.970	0	50	DHAA	
CCOP(=O)(CCP(=O)(OCC)OCC)OCC	1629622	RSQYXXACEZCDFS-UHFFFAOYSA-N	302.244	3.519	0	50	DHAA	in-vitro
COc1ccc(C=O)cc1Cn1nc(C(F)F)cc1C(F)F	2549583	ZFYPTBOZBAMQLD-UHFFFAOYSA-N	316.254	3.628	0	50	DHAA	
O=C1C[C@H](c2nc3ccccc3[nH]2)CN1c1ccc(Cl)cc1	4385004	ANDKTGRIQSHNPP-NSHDSACASA-N	311.772	3.737	0	50	DHAA	
S=C(NCCc1ccc(Cl)cc1)NCc1ccccc1	6333638	MGJRFJOYHPUKRD-UHFFFAOYSA-N	304.846	3.547	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCC(C)CC3)ccc12	6399642	LVXWQFALLLONRN-UHFFFAOYSA-N	316.426	3.530	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1OC	6699723	SCZIXWZJGWFRJU-UHFFFAOYSA-N	312.369	3.837	0	50	DHAA	
Cc1occc1C(=O)N[C@@H]1CCCN(C2CCCCCC2)C1	12576250	UOXZTBDUOBYZOQ-OAHLLOKOSA-N	304.434	3.505	0	50	DHAA	
c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1	13729541	MHRYLNWUBYSZGV-UHFFFAOYSA-N	307.338	3.594	0	50	DHAA	
CCc1c(C(=O)N2CCN(C3CCCCC3)CC2)csc1C	16604852	MHSCLTOJDVCWID-UHFFFAOYSA-N	320.502	3.709	0	50	DHAA	
CCc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1	19359007	ZGTIYVMUCOZVMJ-UHFFFAOYSA-N	322.496	3.999	0	50	DHAA	
COCc1nn2c(-c3ccco3)ccnc2c1-c1ccccc1	72115784	PMQDRQLIEPGVIA-UHFFFAOYSA-N	305.337	3.803	0	50	DHAA	
CN(Cc1cc(-c2ccccc2)no1)Cc1cccc2nonc12	72154174	NQPLVNXIQWXNNS-UHFFFAOYSA-N	320.352	3.510	0	50	DHAA	
CC(C)c1ccccc1NC(=O)NCc1cnn2ccccc12	72164040	KNKNAYTXUQSWBU-UHFFFAOYSA-N	308.385	3.779	0	50	DHAA	
O=C(Cc1cccc(O)c1)N1CCCC[C@H]1c1ccc(F)cc1	77437010	BORRMEQPNVEXOL-SFHVURJKSA-N	313.372	3.828	0	50	DHAA	
COCC(C)(C)C(=O)N[C@H](C)c1ccccc1C(F)(F)F	97711732	AFSQEHGIMLREQI-SNVBAGLBSA-N	303.324	3.555	0	50	DHAA	
C[C@H]1c2ccccc2O[C@@H]1C(=O)Nc1cc(-c2ccccc2)on1	175864585	HYRFNZNNJXBJNS-SGTLLEGYSA-N	320.348	3.845	0	50	DHAA	
CCCCc1nc(CN2CCC(OCC3CCCC3)CC2)no1	177489593	OYNRKZPJBXBTTN-UHFFFAOYSA-N	321.465	3.583	0	50	DHAA	
C[C@H](N[C@H]1CCCN(Cc2ccccc2)C1)c1cccc(O)c1	192845924	IHGFPLSCLQUCSY-LPHOPBHVSA-N	310.441	3.707	0	50	DHAA	
CN(Cc1ccc2cccc(Cl)c2n1)[C@@H]1CCCC[C@@H]1O	215564920	PABTZNOCMSNUHH-CVEARBPZSA-N	304.821	3.624	0	50	DHAA	
CCn1cncc1CN1CCC[C@H](COc2ccccc2C)C1	216289615	AIRHRQPRKLDSSU-KRWDZBQOSA-N	313.445	3.502	0	50	DHAA	
Cc1nnc(CN(C(=O)c2cccc(Cl)c2C)C(C)(C)C)o1	225598890	FJDYCJZTAGJTPI-UHFFFAOYSA-N	321.808	3.781	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=O)CN(C)[C@H]1CCc2ccccc21	247997910	MZHKJKBRTVVPNC-QRWLVFNGSA-N	320.436	3.584	0	50	DHAA	
CS[C@@H]1CCC[C@@H]1NC1CCN([C@H]2CCCC[C@H]2C)CC1	252512080	MFRRLFHEZHWJCH-LAVFITLUSA-N	310.551	3.903	0	50	DHAA	
CCC1(C(=O)N[C@H]2CC[C@@H](c3ccc(F)cc3)C2)CCOCC1	253420424	ISVFVGWUHPSYQB-WBVHZDCISA-N	319.420	3.785	0	50	DHAA	
CN1CC[C@@H](CN[C@@H]2CCC[C@@H](C3CC3)C2)[C@@H]1c1cccnc1	328627238	FXAXCCMFTIQSKQ-MDNKFWRPSA-N	313.489	3.633	0	50	DHAA	
CC(C)[C@@H]1C[C@@H](CC(=O)N[C@@H](C)c2ccc(Cl)cn2)CCO1	330429336	LTLSRYYWJKUTMA-XEZPLFJOSA-N	324.852	3.754	0	50	DHAA	
CC[C@@H](NC(=O)N(C)Cc1ccoc1)c1ccc(OC)cc1	339533134	PLQUNRKNOWVORP-MRXNPFEDSA-N	302.374	3.581	0	50	DHAA	
CCOc1ccc([C@H](C)NC(=O)N2CCC(F)(F)CC2)cc1	534587353	ZHPQVNJQLPDLNB-LBPRGKRZSA-N	312.360	3.587	0	50	DHAA	
Cc1ccc(Cl)c(NC(=O)Nc2cnn(CCF)c2)c1C	626537664	ABFPARWNJUSQSK-UHFFFAOYSA-N	310.760	3.767	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)NC12CC3CC(CC(C3)C1)C2	823054264	FMDYOVGLHFWMKV-WCWCZOKXSA-N	320.477	3.556	0	50	DHAA	
C[C@@H](NC(=O)C1CCC1)c1nc2cc(Cl)c(Cl)cc2[nH]1	908874430	QDTQNDKBESQYLO-SSDOTTSWSA-N	312.200	3.847	0	50	DHAA	
CCN(Cc1ccc(C(=O)Nc2cccc(N)c2)cc1)C(C)C	1614994658	CJRJMUUDEFQYIT-UHFFFAOYSA-N	311.429	3.751	0	50	DHAA	
CC[C@H]1C[C@@H](c2nc(-c3ccc(-n4ccnc4)cc3)no2)CCO1	1616037581	DDYQMQHUOWCBKE-HOCLYGCPSA-N	324.384	3.595	0	50	DHAA	
O=C(c1csc2ccccc12)N1CCC[C@]2(CCC[C@H]2O)C1	1704337101	VCUJBYNJAVNCNL-SJLPKXTDSA-N	315.438	3.669	0	50	DHAA	
Cc1nc(NC(=O)CSc2ccc(Cl)cc2)nc(C)c1C	2356167210	KLKGOJCHWMOGIC-UHFFFAOYSA-N	321.833	3.786	0	50	DHAA	
CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CCC2	169171	NGSDYUOEXXLGHF-UHFFFAOYSA-N	309.365	3.753	0	50	DHAA	
CCCn1c([C@@H](C)NC(=O)c2ccccc2)nc2ccccc21	200792	RGIOLANLWLKHDE-CQSZACIVSA-N	307.397	3.937	0	50	DHAA	
COc1ccccc1N1CCN(Cc2ccc(C)cc2C)CC1	238316	GQZGOVYCZXNWGZ-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1C	462997	GUDASZJVKJHOGO-UHFFFAOYSA-N	323.440	3.682	0	50	DHAA	
COc1ccc(OC)c(CN2CCCC[C@H]2c2cccnc2)c1	4982707	DZHDHZJKEMNSCA-SFHVURJKSA-N	312.413	3.826	0	50	DHAA	
CCCCCC(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@H]21	6721905	BGRBXELRMMVNBC-SJLPKXTDSA-N	300.446	3.710	0	50	DHAA	biogenic
CCOc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1	8844087	VIGOVCANCQHKHR-UHFFFAOYSA-N	307.353	3.579	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cccc(OC[C@H]2CCCO2)c1	10296404	QOBYWDNKXQGKOJ-QGZVFWFLSA-N	311.381	3.805	0	50	DHAA	
CCNC(=O)c1ccccc1NC(=O)c1ccc(C(C)C)cc1	10451601	KRRDYZJSOASAQW-UHFFFAOYSA-N	310.397	3.812	0	50	DHAA	
Cc1cnc(NC(=O)[C@H](C)Oc2ccc(C(C)C)cc2)s1	13330289	HPAQVAJQQDLGIM-LBPRGKRZSA-N	304.415	3.981	0	50	DHAA	
CCc1cccc2c(C(=O)C(=O)Nc3ccccc3F)c[nH]c12	16527049	BANCVHHTVKUQCM-UHFFFAOYSA-N	310.328	3.691	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C	16890020	CHNXZKVNWQUJIB-PZAQWVNCSA-N	312.453	3.883	0	50	DHAA	biogenic
C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3cccnc3)cc2)C1	20454757	SWSYGGLCUIPDSV-OAHLLOKOSA-N	309.413	3.566	0	50	DHAA	
c1cc(-c2ccc(Cn3ccnc3)cc2)cc(-c2cc[nH]n2)c1	20668389	ZLWMAWXZAZYUFI-UHFFFAOYSA-N	300.365	3.989	0	50	DHAA	
c1cncc(Cn2ncc3[nH]c(-c4cc5ccccc5o4)nc32)c1	20820161	SGNGDRGHCKMZLV-UHFFFAOYSA-N	315.336	3.616	0	50	DHAA	
CC(C)CN1C(=O)c2ccccc2[C@@H](C(=O)O)C12CCCCC2	41128010	YDGATRMZEMWJAW-INIZCTEOSA-N	315.413	3.670	0	50	DHAA	
CC(C)CN(Cc1ccsc1)C(=O)c1ccnn1C(F)F	55211847	UVQOBWJJQNTHQD-UHFFFAOYSA-N	313.373	3.638	0	50	DHAA	
CCC[C@H]1CN(C(=O)c2ccc(-c3ccccc3C)cc2)C[C@@H]1N	92078763	CGVPZZMZIWGLPJ-ICSRJNTNSA-N	322.452	3.861	0	50	DHAA	
Cc1ccc(SC2CCN(c3nc(CO)cs3)CC2)cc1	95505137	LOBVOGWIPMJNQO-UHFFFAOYSA-N	320.483	3.705	0	50	DHAA	
CC(C)CN(Cc1ccncc1)C(=O)Nc1cccnc1Cl	96162444	LFOWFKMQLMVRFF-UHFFFAOYSA-N	318.808	3.820	0	50	DHAA	
C[C@H](Cc1cnccn1)N(C)Cc1ccc(-c2ccco2)cc1	97076227	BGLDOBMWMUWEOA-OAHLLOKOSA-N	307.397	3.800	0	50	DHAA	
COCC1(C(=O)N[C@H](C)c2ccccc2C(F)(F)F)CCC1	97757866	GZMXNSVFGBZFPE-LLVKDONJSA-N	315.335	3.699	0	50	DHAA	
CC(C)CCNC(=O)N(C)Cc1ccccc1C(F)(F)F	123909354	HMWJRYULJKOPJP-UHFFFAOYSA-N	302.340	3.893	0	50	DHAA	
Fc1cc(Br)cc2c1N(Cc1cccnc1)CC2	170685165	FGWRWZDTEZRFTE-UHFFFAOYSA-N	307.166	3.546	0	50	DHAA	
Cc1ccc2c(c1)[C@H](NC(=O)N(C)Cc1cccnc1)CCC2	179571137	YCSANVOFWZONLK-GOSISDBHSA-N	309.413	3.609	0	50	DHAA	
C[C@H]1CC(C(=O)NCc2ncc(-c3ccccc3)[nH]2)C[C@H](C)C1	183499620	YAKLBAGCLKUPPR-ZIAGYGMSSA-N	311.429	3.765	0	50	DHAA	
CC(C)[C@H](NC(=O)c1cccc(OC(F)F)c1)c1cccnc1	223864605	CMYQBXUHFIMBEG-HNNXBMFYSA-N	320.339	3.810	0	50	DHAA	
O=C(Cc1ccc(C(=O)O)cc1)N[C@H](c1ccccc1)C1CCC1	263363757	VHWPZFZCDKMQKN-LJQANCHMSA-N	323.392	3.585	0	50	DHAA	
CC(C)O[C@@H]1C[C@H](N[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)C1(C)C	329156421	CRRLQGOLWYFITL-HLPPOEQASA-N	310.482	3.702	0	50	DHAA	
Cn1ncc(NC(=O)Nc2cccc(F)c2)c1-c1ccccc1	348140518	QXCMJRMXPSHAFX-UHFFFAOYSA-N	310.332	3.870	0	50	DHAA	
CC1(CS(=O)(=O)N2CCC[C@@H]2c2ccco2)CCCCC1	408229161	NOHMTNRTFMJTAU-CQSZACIVSA-N	311.447	3.717	0	50	DHAA	
CCn1ncc(C)c1NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3	618446616	WYVNLKNLQAXYQX-UHFFFAOYSA-N	322.412	3.824	0	50	DHAA	
Cc1ccc(C)c([C@H]2CCCN2C(=O)Cc2ncc(C)s2)c1	622440953	RBKGCOSDNKZJHF-MRXNPFEDSA-N	314.454	3.975	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NC(=O)c1cc2c(C)cccn2c1	935963645	RKBIDRSEGHHTEJ-UHFFFAOYSA-N	311.385	3.518	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc([C@@H]2CCO[C@@H](C)C2)n1	1616038968	VCKXAJNRGDBHGQ-IONNQARKSA-N	316.279	3.939	0	50	DHAA	
Cc1cc(Cl)ccc1CN1CCC2(CC1)C[C@](C)(O)CCO2	1704335344	DQDDARRRUGRATN-QGZVFWFLSA-N	323.864	3.544	0	50	DHAA	
CN(C)Cc1ccc(-c2nc(-c3ccc4ncccc4c3)no2)o1	2325856299	JQOHRICSBNRYDK-UHFFFAOYSA-N	320.352	3.606	0	50	DHAA	
CCn1nc(C(=O)OCCC2=CC[C@H]3C[C@@H]2C3(C)C)cc1C	2325865775	QHPBZMYEWILTKR-GJZGRUSLSA-N	302.418	3.751	0	50	DHAA	
O=C1c2ccccc2C(=O)N1CCOc1cccc2ccccc12	311817	VCTQSNZPKYVLNJ-UHFFFAOYSA-N	317.344	3.515	0	50	DHAA	
CCC(C)(C)C(=O)Nc1ccc(I)cc1	337759	UFNWFCOBBCTUBX-UHFFFAOYSA-N	317.170	3.666	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1	444689	RKBPOPMDOJEJIW-UHFFFAOYSA-N	300.333	3.817	0	50	DHAA	
CC1(C)C[C@H](N(Cc2cccs2)C(=O)c2ccco2)CCO1	477173	VPHKPFMBSFROOO-CYBMUJFWSA-N	319.426	3.941	0	50	DHAA	
CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1	2015510	CLVOYFRAZKMSPF-UHFFFAOYSA-N	303.855	3.931	0	50	DHAA	
COc1ccc(CCC(=O)Nc2ccccc2OC)cc1Cl	4542056	GYDAWLYNGHYCLP-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
CCc1ccc(OCc2nc(-c3cccc(OC)c3)no2)cc1	4840189	ISVZXHIIYJVEJH-UHFFFAOYSA-N	310.353	3.887	0	50	DHAA	
Cc1cccc(Cn2nc(C)c(NC(=O)c3ccccn3)c2C)c1	6704675	CMNGNRXEZYJLNU-UHFFFAOYSA-N	320.396	3.504	0	50	DHAA	
COc1ccccc1OCCSc1nc2ccccc2[nH]1	13284616	MWPZHSQYGBSDAP-UHFFFAOYSA-N	300.383	3.743	0	50	DHAA	
CCCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)CC(C)C	16475188	XZJSZHPPZRYXIB-UHFFFAOYSA-N	314.429	3.621	0	50	DHAA	
C[C@H]1CCCN(C(=O)COc2cc(Cl)ccc2Cl)C1	16580779	NXOGKBHRMBGLPS-JTQLQIEISA-N	302.201	3.631	0	50	DHAA	
Nc1nc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12	32617730	FWDBBNJDHLGUSX-UHFFFAOYSA-N	304.275	3.974	0	50	DHAA	
c1ccc2c(NC3CCCC3)nc(NC[C@H]3CCCO3)nc2c1	41152427	XDTQKNPYGAXAKM-CQSZACIVSA-N	312.417	3.575	0	50	DHAA	
CC(=O)N1CCC(Cn2ccnc2[C@@H](C)CCC=C(C)C)CC1	71750868	WDWLFLDRVCALIO-INIZCTEOSA-N	317.477	3.992	0	50	DHAA	
C[C@@H](c1cncs1)N(C)C(=O)c1cc2c(s1)CCCC2	91877106	LMWNCNLDVXSKRV-JTQLQIEISA-N	306.456	3.917	0	50	DHAA	
Cc1ccc(SCCN(C)c2nc(C)nc3ncccc23)cc1	95354430	VWPFRQDCUQPBMD-UHFFFAOYSA-N	324.453	3.870	0	50	DHAA	
Cc1cc(-c2ccc(OCc3ccccc3)nc2)c(=O)[nH]c1C	96131906	BUQVETVVFYTUQU-UHFFFAOYSA-N	306.365	3.633	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)N(C)Cc1cc(C2CC2)[nH]n1	96166741	WEHSGNAFMFZVRX-UHFFFAOYSA-N	318.808	3.913	0	50	DHAA	
C[C@@H](c1ccccc1)N1CCC(NC(=O)C[C@@H]2C=CCC2)CC1	116064540	KNBUJIIDSPCBBR-DLBZAZTESA-N	312.457	3.685	0	50	DHAA	
CCc1nc2c(s1)[C@H](NCc1c(CC)noc1CC)CCC2	166966216	ZQAYAYBSWCAYBT-CYBMUJFWSA-N	319.474	3.986	0	50	DHAA	
CC(C)n1ccnc1CNc1cccc(OC[C@H]2CCCO2)c1	176963569	HGUQTERVIRILTF-QGZVFWFLSA-N	315.417	3.634	0	50	DHAA	
CCOc1cccc2cc([C@@H](C)N[C@@H](C)c3nccn3C)oc12	182235525	YHOOTHHRGYHKJM-OLZOCXBDSA-N	313.401	3.977	0	50	DHAA	
Cc1noc(C)c1CN[C@H](c1c(F)cccc1F)C(F)(F)F	183462362	OHJSNWXECYJOQH-CYBMUJFWSA-N	320.261	3.963	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)CCc1c[nH]cn1)CCC2	189364478	YRLGIYKPQZZXKG-GOSISDBHSA-N	311.429	3.660	0	50	DHAA	
COC(=O)c1cc(Br)cc2nn(C3CCCC3)cc12	214489908	OUBUGZTXUIMGRA-UHFFFAOYSA-N	323.190	3.701	0	50	DHAA	
C[C@@H](c1ccccc1Cl)N(C)C(=O)c1cn2c(n1)CCCC2	252486245	HKASROKFLHJQAE-LBPRGKRZSA-N	317.820	3.706	0	50	DHAA	
Cc1cc(N2CCC(Oc3ccc(F)cc3F)CC2)ccn1	302278728	IPRBHFSKYJGQCT-UHFFFAOYSA-N	304.340	3.716	0	50	DHAA	
CCS[C@@H]1CCCCN(C[C@@H](O)c2ccc(Cl)cc2)C1	328592604	NUFZCJROGCCHQF-HZPDHXFCSA-N	313.894	3.981	0	50	DHAA	
C[C@H]1CCCC[C@H]1c1nc(-c2cn(C)nc2C(F)(F)F)no1	331593880	PCTDCSJPSUKJAB-DTWKUNHWSA-N	314.311	3.783	0	50	DHAA	
C[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)c1ccc2ccccc2c1	406894828	ITQIZTZWTUFJGK-MLGOLLRUSA-N	300.402	3.753	0	50	DHAA	
CC(C)CC1(NC(=O)N(C)[C@H](CN(C)C)c2ccccc2)CC1	534665540	PIUIMXYMNPJZGA-QGZVFWFLSA-N	317.477	3.509	0	50	DHAA	
O=C(NCCCCc1ccccc1)Nc1ccnc(Cl)c1	778281592	WGYJDAKDLUINNI-UHFFFAOYSA-N	303.793	3.879	0	50	DHAA	
OCC[C@H](CN[C@@H]1CCC[C@@H]1Cc1ccccn1)c1ccccc1	863983404	GYXDNUIXIDWRSI-SFHLNBCPSA-N	324.468	3.549	0	50	DHAA	
CCc1ncoc1C(=O)Nc1cc(-c2ccccc2)nn1C(C)C	1615591431	XCISAXOUTGPRIG-UHFFFAOYSA-N	324.384	3.934	0	50	DHAA	
C[C@H]1CN(CC2CCC(c3ccccc3)CC2)C[C@@H]1C(=O)O	1857528117	WTSSVJXNEKLZPD-OBHHBEAMSA-N	301.430	3.613	0	50	DHAA	
CCCc1ccc2[nH]c(-c3ccnn3[C@H]3CC3(F)F)nc2c1	1875407919	KGAIHYOLFDKOPJ-AWEZNQCLSA-N	302.328	3.959	0	50	DHAA	
COCc1cccc(CN2CCC=C(c3ccccc3O)C2)c1	2325870582	FUCRSRNXZWTJOE-UHFFFAOYSA-N	309.409	3.828	0	50	DHAA	
COc1ccccc1CC(=O)Nc1nc2ccc(C)cc2s1	31688	GSEJFQATWFVODO-UHFFFAOYSA-N	312.394	3.795	0	50	DHAA	
CC(C)(C)c1ccc([C@H](CC(=O)O)NC(=O)c2ccco2)cc1	111579	WXRYWWVHGLSKGB-AWEZNQCLSA-N	315.369	3.523	0	50	DHAA	
O=C(c1ccc(Cl)cc1)N1CCCn2c1nc1ccccc12	267412	YGVUDHFIZBWRSV-UHFFFAOYSA-N	311.772	3.740	0	50	DHAA	
Cn1c(SCc2ccccc2Cl)nnc1-c1ccncc1	422627	MLPVAVJJVURCOS-UHFFFAOYSA-N	316.817	3.823	0	50	DHAA	
O=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl	457045	UIRNVJCUSIPTAO-UHFFFAOYSA-N	324.163	3.652	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OC)cc1	462974	AICBVBWAYDCCKP-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
Cc1nc2cc(NC(=O)N3c4ccccc4C[C@H]3C)ccc2n1C	470906	ODRIGTGKRVZVTD-GFCCVEGCSA-N	320.396	3.865	0	50	DHAA	
C[C@H](NC(=O)Nc1ccccc1C(F)(F)F)c1ccncc1	609514	PGOPCZHAYZARHA-JTQLQIEISA-N	309.291	3.983	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3O)no2)cc1	815060	GPAPABJHPJFVOQ-UHFFFAOYSA-N	308.337	3.916	0	50	DHAA	
C[n+]1c(-c2ccccc2)sc2c1sc(-c1ccccc1)[n+]2C	2519535	RKRWBAQLCDSHET-UHFFFAOYSA-N	324.474	3.946	0	50	DHAA	
Cc1cccc(C(=O)c2cnn(-c3cccc(Cl)c3)c2N)c1	2522164	MVLJXPSDSAZBHG-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccco2)cc1	2848023	BHZYHNVIHRFVRB-UHFFFAOYSA-N	306.321	3.784	0	50	DHAA	
C[C@H](NC(=O)C(C)(C)C)c1nc(-c2ccc(Cl)cc2)no1	4998114	CXNSGWVKOOJZGK-VIFPVBQESA-N	307.781	3.613	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1	12382545	YUSUOGWMUCEXST-UHFFFAOYSA-N	315.244	3.596	0	50	DHAA	
CCCc1ccc([C@@H](C)NC(=O)c2c(CC)noc2C)cc1	13329077	AOECSZXWXJRXGC-GFCCVEGCSA-N	300.402	3.989	0	50	DHAA	
CCC[C@@H](NC(=O)CCc1n[nH]c(C)c1C)c1cccs1	97602179	FGGNBRVIAMCPJD-CQSZACIVSA-N	305.447	3.678	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)[nH]n1	97660681	SNIDYNFKAZHFFY-LBPRGKRZSA-N	315.392	3.507	0	50	DHAA	
O=C(CCCc1cccs1)N1CCCC[C@@H]1c1ncc[nH]1	120701182	UMDPDZXCXUJYKF-CQSZACIVSA-N	303.431	3.548	0	50	DHAA	
CCc1noc(CC)c1CC(=O)N1CCC[C@@H]1c1ccccc1	152490107	XEYKJWJVRBWSQI-QGZVFWFLSA-N	312.413	3.706	0	50	DHAA	
CN(Cc1cccnc1)Cc1cccc(OCc2ccccn2)c1	183657347	YYMFUWCDSPVQHO-UHFFFAOYSA-N	319.408	3.688	0	50	DHAA	
CCc1ncc(CN(C)Cc2cccc(C(F)(F)F)c2)cn1	215143390	SPPFHBBZCWYVFE-UHFFFAOYSA-N	309.335	3.690	0	50	DHAA	
C[C@@H]1CC[C@@H]2[C@@H](CCCN2C(=O)CCCc2ccccn2)C1	221761354	DKTFZDJUOGKNNR-SOLBZPMBSA-N	300.446	3.832	0	50	DHAA	
Cc1cnccc1N1CCC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C1	225360267	QYGPUZUDGLUWFG-LSDHHAIUSA-N	319.449	3.520	0	50	DHAA	
Cc1ccsc1[C@@H]1C[C@@H]1C(=O)Nc1ccccc1-c1nnc[nH]1	240333453	FDIMLHUTLURQAV-OLZOCXBDSA-N	324.409	3.584	0	50	DHAA	
Cc1ccsc1[C@H]1C[C@H]1C(=O)Nc1ccccc1-c1nnc[nH]1	240333455	FDIMLHUTLURQAV-QWHCGFSZSA-N	324.409	3.584	0	50	DHAA	
COC1(CC(=O)N[C@@H](C)c2ccc(-c3cccnc3)cc2)CCC1	252508501	XOHHRDKOWLISKC-HNNXBMFYSA-N	324.424	3.885	0	50	DHAA	
CCNC(=O)c1ccccc1NC(=O)c1ccc(C2CCC2)cc1	252509320	YLAIZBUSALVXDD-UHFFFAOYSA-N	322.408	3.956	0	50	DHAA	
Cn1nc2c(c1NC(=O)Nc1cccc3ccccc13)CSC2	263587088	BYYDPDKSJLHAQG-UHFFFAOYSA-N	324.409	3.964	0	50	DHAA	
CC(C)(C)[C@@H](NCc1cc(C(N)=O)cs1)c1ccc(F)cc1	269123552	GNKLIAWNSPICSM-HNNXBMFYSA-N	320.433	3.863	0	50	DHAA	
CC1(C(=O)NCc2nc(-c3ccccc3F)cs2)CCC1	279110738	WFNINHFXQKVYOV-UHFFFAOYSA-N	304.390	3.756	0	50	DHAA	
CC1(C)CC[C@@H](c2nc(-c3cnc(-c4ccccc4)nc3)no2)O1	289145725	MOISVIOFCOTAAV-AWEZNQCLSA-N	322.368	3.824	0	50	DHAA	
Cn1c(C(=O)NCC2CC(F)(F)C2)c(Cl)c2ccccc21	293726980	TXSSOSBNCXARQD-UHFFFAOYSA-N	312.747	3.607	0	50	DHAA	
CC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2cc(C3CC3)on2)n1	333645801	YCRPVZZUXRGBHI-ZWNOBZJWSA-N	303.362	3.521	0	50	DHAA	
CCOc1c(CN(C)C(=O)NC2(C)CCCC2)cccc1OC	584890149	IPHGOKJFMXPIPH-UHFFFAOYSA-N	320.433	3.568	0	50	DHAA	
C[C@](CC(=O)O)(NC(=O)OCc1ccccc1)C1CCCCC1	686791274	XNCFZOXCSKLQKZ-GOSISDBHSA-N	319.401	3.727	0	50	DHAA	
COCCNc1nc(-c2ccc(OC)cc2)cc(C(C)(C)C)n1	824444996	UDQSFWJYDGIXGI-UHFFFAOYSA-N	315.417	3.508	0	50	DHAA	
Cc1ccccc1Cn1ncnc1[C@H](C)n1ccnc1C(C)C	825236195	YJRUXQNPDAOVCR-HNNXBMFYSA-N	309.417	3.564	0	50	DHAA	
C[C@H](c1cnn(C)c1)n1ccnc1-c1c(F)cccc1Cl	1875245279	SNCXGBHWTFJRMS-SNVBAGLBSA-N	304.756	3.685	0	50	DHAA	
Cc1nn(C)c(C)c1[C@@H](C)NCc1ccc(-c2ccncc2)cc1	2325742984	JHIHDWYNQAQOCZ-CQSZACIVSA-N	320.440	3.950	0	50	DHAA	
Cc1ccc(-n2c(-c3ccccn3)nc3ccccc3c2=O)cc1	127374	ZDLLPNRCOFQOQJ-UHFFFAOYSA-N	313.360	3.756	0	50	DHAA	
C[C@H](NC[C@H](O)COCc1ccc(Cl)cc1)c1ccccc1	2686916	MEFYHBGGTGOIRY-KSSFIOAISA-N	319.832	3.568	0	50	DHAA	
CC[C@@H](Oc1ccccc1)C(=O)N[C@H](C)CCc1ccccc1	2753975	CYBYGKOPONHRBG-VQIMIIECSA-N	311.425	3.982	0	50	DHAA	
COc1ccc(OCCOCCOc2ccc(C)c(C)c2)cc1	4701954	UBULCNNNLWDEHG-UHFFFAOYSA-N	316.397	3.786	0	50	DHAA	
COc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(=O)O2	4771237	AGSQSZPBOFJCQB-UHFFFAOYSA-N	316.356	3.949	0	50	DHAA	
Cc1oc(C)c(C(=O)O)c1CSc1ccccc1C(=O)O	4889178	VMZYJBSVMHXXNH-UHFFFAOYSA-N	306.339	3.585	0	50	DHAA	
Brc1ccc(-c2noc(COc3ccccc3)n2)o1	6701871	KNPAZLKSOAFTGC-UHFFFAOYSA-N	321.130	3.671	0	50	DHAA	
Cc1nc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)co1	22538431	FPVHDSNQFKSQQO-UHFFFAOYSA-N	304.655	3.908	0	50	DHAA	
CCOc1ccc(NC(=O)N2CCC[C@H]2c2cc(C)no2)cc1	35511340	JHGMNOLUJCJFJZ-HNNXBMFYSA-N	315.373	3.751	0	50	DHAA	
Cn1ccnc1[C@H]1CCCN(Cc2cccc(Cl)c2F)C1	82171020	NHSQTHODLXYZDF-ZDUSSCGKSA-N	307.800	3.592	0	50	DHAA	
COC[C@H]1CCN(C(=O)Nc2ccccc2-c2ccccc2)C1	95512432	HTFFFNQILAUQFY-HNNXBMFYSA-N	310.397	3.854	0	50	DHAA	
CCCn1nc(COc2ccccc2OC)nc1[C@H](C)SC	96148744	UYCZBPSOBLIQNB-LBPRGKRZSA-N	321.446	3.700	0	50	DHAA	
Cc1ccsc1CN(C)C(=O)c1ccc(CN2CCCC2)o1	97744572	LYFTWDKYRLZWOH-UHFFFAOYSA-N	318.442	3.518	0	50	DHAA	
COc1ccccc1C[C@H](C)Cc1nc(-c2ccccn2)no1	109502264	ZDPJXVWJWWMEAH-ZDUSSCGKSA-N	309.369	3.562	0	50	DHAA	
C[C@H](N[C@H]1CC(C)(C)OC1(C)C)c1nnc(-c2ccccc2)o1	119880092	YTKMXOHMHQUMLX-JSGCOSHPSA-N	315.417	3.733	0	50	DHAA	
C[C@H]1[C@H](c2ccccc2)OC[C@@H](C)N1Cc1ccc2cn[nH]c2c1	124268424	GCYGBLKMPRUWIV-QEEYODRMSA-N	321.424	3.913	0	50	DHAA	
C[C@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@@H]1CCOC1	172883028	RKCYTUMQORJKNP-NXEZZACHSA-N	323.241	3.506	0	50	DHAA	
C[C@](O)(CNCc1cccc2[nH]ccc12)c1cccc(Cl)c1	185110305	NDZFVXIKXRNWCF-SFHVURJKSA-N	314.816	3.819	0	50	DHAA	
CCOc1cccc2[nH]cc(CC(=O)N[C@@H]3CCCC3(C)C)c12	189257598	DBOGIILMJHPNEI-MRXNPFEDSA-N	314.429	3.804	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H]1CCC[C@@H](C2CC2)C1	190436721	PBBFZKYDZGHBJD-BDXSIMOUSA-N	317.477	3.682	0	50	DHAA	
Cc1cccc2c(N3CC[C@@H](OCc4ccncc4)C3)ccnc12	192897819	WPNJYVPNZXEFBK-QGZVFWFLSA-N	319.408	3.734	0	50	DHAA	
NCCCCCCCCCCNC(=O)OCc1ccccc1	220379916	ABRRGZDHHAQCQS-UHFFFAOYSA-N	306.450	3.992	0	50	DHAA	
CC(=O)c1cccc(C(=O)N(C)Cc2cccc3cnccc23)c1	223011453	RLWUGUPJJDLKDA-UHFFFAOYSA-N	318.376	3.710	0	50	DHAA	
Cn1c(C(=O)O[C@@H]2[C@H]3CCCO[C@@H]3C2(C)C)cc2ccccc21	225397045	YRFVRSDQNMWAOS-RRQGHBQHSA-N	313.397	3.539	0	50	DHAA	
Cc1cccc2[nH]c([C@H]3CCCN(Cc4nccs4)C3)nc12	244852952	VCOBSLSXWZNVNV-ZDUSSCGKSA-N	312.442	3.707	0	50	DHAA	
CCCOc1cccc(CC(=O)NCC2CCC(C)CC2)c1	1125457077	REOCYOVUFNCYIA-UHFFFAOYSA-N	303.446	3.960	0	50	DHAA	
CCOCc1nc(C)cc(N2CCC[C@@H]2c2ccc(C)o2)n1	1614999067	LJWRTLNFKBLVHL-CQSZACIVSA-N	301.390	3.564	0	50	DHAA	
Cc1cccc(OC2CN(C(=O)c3cccc4ncsc34)C2)c1	1940197375	LVVIYIOOAAHOKQ-UHFFFAOYSA-N	324.405	3.508	0	50	DHAA	
CS[C@H]1CCCC[C@]1(O)CSc1nc2ccccc2o1	208879	SBPJNCKTKXCLSD-ZFWWWQNUSA-N	309.456	3.957	0	50	DHAA	
O=C(O)Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)s1	1397894	JTRGFFGNSJIZNE-UHFFFAOYSA-N	315.177	3.913	0	50	DHAA	
C[C@@H](NC(=O)NC(C(F)(F)F)C(F)(F)F)c1ccccc1	2478857	HKPXXXXTNPOBAD-SSDOTTSWSA-N	314.229	3.540	0	50	DHAA	biogenic
Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCCCCC2)c1	4165006	HQISKTKZYSOASU-QGZVFWFLSA-N	305.462	3.734	0	50	DHAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	4990576	SUEJGYILKDAFBF-NXEZZACHSA-N	316.184	3.823	0	50	DHAA	
CCc1cc(C(=O)Nc2ccc(Br)cn2)cs1	13746822	YFZPSCGOXUTADC-UHFFFAOYSA-N	311.204	3.720	0	50	DHAA	
CCCc1sc(C(=O)N2CCCC2)cc1Br	16603853	PFTDMBIDEAFWEJ-UHFFFAOYSA-N	302.237	3.699	0	50	DHAA	
CCCn1ncc(-c2ccnc(NCCc3ccccc3)n2)c1C	20865615	GHWQQOGSDBEFNL-UHFFFAOYSA-N	321.428	3.713	0	50	DHAA	
COc1cc(CN[C@H]2CCCc3ccccc32)cc2c1OCO2	23634128	GOJKMPZMFKRKDC-INIZCTEOSA-N	311.381	3.591	0	50	DHAA	
Cc1cccnc1C[C@@H](C)n1cnc2sc(C)c(C)c2c1=O	32586962	CSZZUDPLFDQWML-LLVKDONJSA-N	313.426	3.582	0	50	DHAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)COc1ccccc1C	55167295	AKPONSGXCARPCF-MRXNPFEDSA-N	312.413	3.596	0	50	DHAA	
CC(=O)c1ccc(CN(Cc2ccccc2)C[C@H](C)CO)cc1	63882992	IPRKDWGBVVWHQW-INIZCTEOSA-N	311.425	3.520	0	50	DHAA	
O=C1c2cccnc2CN1CC[C@@H](c1ccccc1)c1ccco1	65394383	ULGKBLHCZZTALO-INIZCTEOSA-N	318.376	3.853	0	50	DHAA	
COc1cccc(NC(=O)c2cccc(CN(C)C(C)C)c2)c1	65465684	KWFNWGJPULYHTK-UHFFFAOYSA-N	312.413	3.788	0	50	DHAA	
Cc1nn(C)c2c1[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2	72115807	SWNCUVVXYUILHA-JTQLQIEISA-N	310.184	3.509	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)c2cc(F)cc(Cl)c2)C1	91644099	FMEQDAZVOITQKJ-LBPRGKRZSA-N	313.800	3.758	0	50	DHAA	
Cn1cc2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2n1	144898697	BAPSXXUHQQELCY-UHFFFAOYSA-N	303.724	3.618	0	50	DHAA	in-vitro
Cc1ccc(C(C)C)c(OCC(=O)Nc2scnc2C)c1	225475460	BJRBOBOBTNEYRW-UHFFFAOYSA-N	304.415	3.901	0	50	DHAA	
C[C@@H](NC1(c2ccccc2Br)CC1)c1cnccn1	225552590	LGOGGVUBIIFLTP-LLVKDONJSA-N	318.218	3.579	0	50	DHAA	
COc1ccccc1[C@@H](Nc1ncc(C)c(C)n1)c1ccccn1	253417048	BBXJVEVTFDLVPD-GOSISDBHSA-N	320.396	3.699	0	50	DHAA	
C[C@@H]1C2=C([C@H]3CC[C@H]2C3)[C@H](C)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	253590065	BVKOIAAHCMACRW-ITCYSHIQSA-N	321.420	3.805	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2)no1)[C@H]1CCOC(C)(C)C1	289800655	MWKICJIIPRIDCB-HNNXBMFYSA-N	315.417	3.516	0	50	DHAA	
CC[C@H](C)c1cc(-c2nc(COCc3ccccc3)no2)on1	328593908	YISAOMQQKQLVSN-LBPRGKRZSA-N	313.357	3.955	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(N[C@@H](C)c3nc(C)no3)c2C)c1	681956730	YRVJQVVBBBVMLP-LBPRGKRZSA-N	311.389	3.662	0	50	DHAA	
Cc1ccc(Br)cc1-c1cc(CNC(C)C)[nH]n1	725264745	UBPZAQNOULULMW-UHFFFAOYSA-N	308.223	3.646	0	50	DHAA	
O=C(c1ccccn1)[C@@H]1CCCN(Cc2cccc3[nH]ccc23)C1	952985467	SQLDPJKZWHTILV-MRXNPFEDSA-N	319.408	3.658	0	50	DHAA	
O=C(NCc1ccc2ncccc2c1)N(Cc1ccoc1)C1CC1	1336813535	RAISGXWOMWTLGK-UHFFFAOYSA-N	321.380	3.702	0	50	DHAA	
CCc1nn(C)c(NC(=O)Cc2c(C)[nH]c3ccccc23)c1CC	1529158380	BEIYJZZSUINUMI-UHFFFAOYSA-N	324.428	3.516	0	50	DHAA	
CC(=O)c1cc(-c2nccn2-c2ccc3c(c2)COC3)cs1	1772710931	URMLTPALCXLDBB-UHFFFAOYSA-N	310.378	3.834	0	50	DHAA	
Cc1[nH]c2ncnc(NCCC(C)(C)C(F)(F)F)c2c1C	2325754568	VCKRLYSNVICDIQ-UHFFFAOYSA-N	300.328	3.965	0	50	DHAA	
C[C@@H]1CN(C(=O)Cc2cccc(Cl)c2F)c2cnccc21	2325786656	NCELHCVSTUAIGY-SNVBAGLBSA-N	304.752	3.567	0	50	DHAA	
Cc1[nH]c2cccnc2c1CN1CCC([C@H]2CC2(F)F)CC1	2325802164	MVIXAAKAGZKGMW-CQSZACIVSA-N	305.372	3.739	0	50	DHAA	
Cc1ccc(-c2ccc(=O)n(CC3(C)CC(F)(F)C3)n2)cc1	2325806903	NNBXNTWABRIDNZ-UHFFFAOYSA-N	304.340	3.654	0	50	DHAA	
CSc1nsc(SC)c1NC(=O)Nc1ccccn1	51362	NUHCAGHTGNNSAW-UHFFFAOYSA-N	312.445	3.626	0	50	DHAA	
Nc1ccccc1NC(=O)CSc1nc2ccccc2s1	405820	DPJSLHAPYVUHDA-UHFFFAOYSA-N	315.423	3.609	0	50	DHAA	
Cc1ccc(CSCC(=O)NCCSC(C)(C)C)cc1	2988719	ACKXMQIOIVMWAO-UHFFFAOYSA-N	311.516	3.876	0	50	DHAA	
COc1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)cc1	4542560	SZHWHPXVUVDSCM-UHFFFAOYSA-N	320.392	3.747	0	50	DHAA	
Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1	4668835	IGTQDVNQASXDQX-UHFFFAOYSA-N	301.415	3.523	0	50	DHAA	
CC(=O)Oc1cccc(C(=O)Nc2ccc(Cl)cc2C)c1	4868589	QFVBLRRVIADLMA-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
C[C@H]1CCCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1	4906197	ZDBOQPNFNWELHZ-JTQLQIEISA-N	301.217	3.664	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCC[C@H](C)C2)c1	5030957	JHZGVRGOFWFLNQ-IRXDYDNUSA-N	305.462	3.590	0	50	DHAA	
CCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	13613992	PKTDTCTVGFNIFV-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
Cc1nc(C(=O)Nc2ccc(OCc3ccccc3)cc2)co1	22538211	FUFQHCRUMUBWQP-UHFFFAOYSA-N	308.337	3.814	0	50	DHAA	
COc1cc(OC)c2c(C)cc(NCc3ccccn3)nc2c1	23634334	JHTZFZRBCWAQGK-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
C[C@]12CCc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	61389522	DNJVYWXIDISQRD-WPHVRAEDSA-N	316.441	3.639	0	50	DHAA	endogenous,in-man
Cc1ccc2oc(C(=O)N(C)CCc3scnc3C)cc2c1	65371679	ZJDJANXKLXNEFG-UHFFFAOYSA-N	314.410	3.821	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1	71614099	KSVXPMHWKLPGPV-AWEZNQCLSA-N	318.367	3.778	0	50	DHAA	
CCCc1nnc2sc([C@@H](C)Oc3cc(C)cc(C)c3)nn12	71765301	RNXJDCCROVSQAR-GFCCVEGCSA-N	316.430	3.895	0	50	DHAA	
CSc1ncccc1C(=O)N1CCC[C@@H]1c1ccc(F)cc1	77298891	GXNOCRRBZHJJRY-OAHLLOKOSA-N	316.401	3.920	0	50	DHAA	
CN(C[C@H]1CCCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1	95507167	YTQOACOYHLFCQR-CYBMUJFWSA-N	316.323	3.738	0	50	DHAA	
CCN(Cc1ccc(OC)c(F)c1)Cc1noc(C2CCC2)n1	97272343	LWJFMUUZOOKFKJ-UHFFFAOYSA-N	319.380	3.507	0	50	DHAA	
CC[C@H](NC[C@H](O)c1ccc(F)cc1)c1ccc(F)cc1F	124850656	PHXPAXABWGUKAX-IRXDYDNUSA-N	309.331	3.878	0	50	DHAA	
C[C@@H](NC(=O)CC1=CCCCC1)[C@@H]1CCCN(C2CCC2)C1	181454950	VSXAAPCHPFVBBF-NVXWUHKLSA-N	304.478	3.646	0	50	DHAA	
Cc1coc(-c2cccc(NC(=O)N(C)CC(F)(F)F)c2)n1	186623694	BHRZRICWRBOSDI-UHFFFAOYSA-N	313.279	3.676	0	50	DHAA	
Fc1cc2c(c(CN3CCC[C@H]4CCCC[C@H]43)c1)OCOC2	230090087	FWDWJYVLLCCLDI-CXAGYDPISA-N	305.393	3.847	0	50	DHAA	
Cc1cc(C)n(-c2ccccc2NC(=O)N2CC=C[C@@H]2C(C)C)n1	299776763	LKTNZTKKARPEHL-QGZVFWFLSA-N	324.428	3.917	0	50	DHAA	
COc1ccc2c(c1)OCCN([C@@H](C)c1nc3ccccc3o1)C2	374772639	ABBCIBAYRDWONL-ZDUSSCGKSA-N	324.380	3.792	0	50	DHAA	
CCOC(=O)C[C@H](N[C@@H](C)c1ccccn1)c1ccccc1C	408522928	FAOZQZOPKKORTP-YJBOKZPZSA-N	312.413	3.735	0	50	DHAA	
CC(C)[C@@H]1C=CCN1C(=O)c1ccc(-c2ccncc2F)cc1	534641519	RTPTUWBSTRWCRG-SFHVURJKSA-N	310.372	3.924	0	50	DHAA	
NCc1cc(-c2cc(F)ccc2OC[C@H]2CCOC2)ccc1F	904753768	ZIQPLNFNVKXTCF-LBPRGKRZSA-N	319.351	3.506	0	50	DHAA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)Cc1ccccc1O	1506402133	ISTSMWOIVIHKGM-OAQYLSRUSA-N	323.436	3.761	0	50	DHAA	
Cc1cc(NC(=O)c2ccc(F)c(F)c2)n([C@@H](C)C2CC2)n1	1529099555	BSQFSLICELATDU-JTQLQIEISA-N	305.328	3.693	0	50	DHAA	
O=C(c1cc2c([nH]1)CCCC2)N1CCC[C@@H](C2CCCC2)C1	1640659289	PDBIRVCFWXANPR-MRXNPFEDSA-N	300.446	3.936	0	50	DHAA	
OC1([C@@H]2CCCN(Cc3ccc4c(c3)Cc3ccccc3-4)C2)CC1	1772816096	HUHZBPQKZQBBMM-LJQANCHMSA-N	319.448	3.995	0	50	DHAA	
NCc1ccccc1-c1ccc(C(=O)N2CC[C@H]3CCC[C@H]32)cc1	1875287271	BVVWWZQSQGLIHL-OXQOHEQNSA-N	320.436	3.827	0	50	DHAA	
COc1c(C)cc(CN(C)Cc2ccnc3[nH]ccc23)cc1C	2325728895	AZOOXJCGVGHDQV-UHFFFAOYSA-N	309.413	3.820	0	50	DHAA	
CC(C)=CCC[C@@]1(C)OC(=O)N(CCc2ccccc2)[C@@]1(C)O	49536	KRGZVMNZSNHJRZ-MOPGFXCFSA-N	317.429	3.895	0	50	DHAA	
CCOC(=O)[C@H](C(=O)Nc1cccc(C)c1)C1CCCCC1	49945	VJGOQIQXPLGGDD-INIZCTEOSA-N	303.402	3.693	0	50	DHAA	
CN1CCCc2c(n(Cc3ccccc3)c3ccccc23)C1=O	264431	BGHXSZIWOBGEKR-UHFFFAOYSA-N	304.393	3.708	0	50	DHAA	biogenic
Cc1c(-c2ccccc2)[nH]c(-c2cc(Cl)ccc2O)[n+]1[O-]	389181	BAJNFIJPUGXDGB-UHFFFAOYSA-N	300.745	3.650	0	50	DHAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	461743	VSMUYYFJVFSVCA-VXGBXAGGSA-N	316.184	3.823	0	50	DHAA	
Cc1cc(Br)ccc1N1C(=O)c2ccccc2C1=O	475294	UXOWCYKOWZBSCI-UHFFFAOYSA-N	316.154	3.558	0	50	DHAA	
COc1ccc(C2(CNC(=O)c3ccc(N)cc3)CCCC2)cc1	527987	WFEXDVSOBRERLM-UHFFFAOYSA-N	324.424	3.519	0	50	DHAA	
c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccccc4)cc3)cc2)cc1	1569191	FRAALLYKYQKVNX-UHFFFAOYSA-N	310.400	3.907	0	50	DHAA	
Cc1cccc(C)c1OCCNC(=O)c1ccc2ccccc2n1	2812299	HZFLAEIPPQDZSL-UHFFFAOYSA-N	320.392	3.660	0	50	DHAA	
O=C(c1cccs1)N1N=C(c2ccco2)C[C@H]1c1ccco1	4275569	UQAKMWNUZUOFLT-LBPRGKRZSA-N	312.350	3.926	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	12138292	JUVUXWWPPQOBOK-OAHLLOKOSA-N	324.424	3.786	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2c(Cl)cccc2Cl)C1	12883204	SWYHNUDAXBVVDN-AOOOYVTPSA-N	322.257	3.660	0	50	DHAA	
Cc1cccc(Cn2nc(NC(=O)c3ccc(F)cc3)cc2C)c1	17056450	DVTFGEKNBCXYMD-UHFFFAOYSA-N	323.371	3.940	0	50	DHAA	
O=C1C[C@H](c2ccsc2)c2ncn(-c3cccc(F)c3)c2N1	40286962	PZIBONCPHIJXPY-CYBMUJFWSA-N	313.357	3.547	0	50	DHAA	
CCCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CCCC[C@@H]1O	72117733	IKYYMCXSPSLQHQ-CABCVRRESA-N	310.825	3.887	0	50	DHAA	
Cc1ccc2nc(C)cc(C(=O)N[C@@H]3COC4(CCCC4)C3)c2c1	77298396	YUGMUIWGDWOILO-HNNXBMFYSA-N	324.424	3.683	0	50	DHAA	
CC[C@]1(CO)CCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1	91656135	ZXAFTFAFBRRARI-HNNXBMFYSA-N	319.342	3.829	0	50	DHAA	
Cc1nn(C)c(-c2nc(-c3ccco3)nn2C(C)(C)C)c1Cl	96163917	DYHRMLRVQVIREK-UHFFFAOYSA-N	319.796	3.655	0	50	DHAA	
CCOc1ccc(C[C@@H]2C(=O)Nc3c(C)cccc32)cc1OC	101016765	ZFFCLYWKYURZBN-HNNXBMFYSA-N	311.381	3.681	0	50	DHAA	
O=C(NCCCOC1CCCCC1)c1ccc2[nH]ccc2c1	107540162	BGGGNDAVMXXDCH-UHFFFAOYSA-N	300.402	3.637	0	50	DHAA	
FC(F)(F)c1cccc(Br)c1N1CCSC1	169725668	JEPGYAGLPSTSHA-UHFFFAOYSA-N	312.154	3.979	0	50	DHAA	
Cc1csc([C@@H]2CN(Cc3cc(Cl)cs3)CCO2)n1	194370463	GQTQRWOJCCSBLA-LBPRGKRZSA-N	314.863	3.740	0	50	DHAA	
Cc1cccc(O[C@H](C(=O)NCCc2ccc(C)o2)C(C)C)c1	220171298	RDNYBERJVFRKAQ-SFHVURJKSA-N	315.413	3.659	0	50	DHAA	
Cc1ccccc1Sc1cc(C(F)(F)F)nc2ncnn12	301070704	GSNMGZANNMGELS-UHFFFAOYSA-N	310.304	3.603	0	50	DHAA	
C[C@]1(Cc2ccc(F)cc2)CCCN1Cc1ccc(C(=O)O)o1	903622007	CCUGAKCQGXJUSC-GOSISDBHSA-N	317.360	3.714	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)C[C@H]2CCCC[C@@H]2C)[nH]c1C	1455767643	WUPYTBPDLIZIQT-MAZHCROVSA-N	303.450	3.906	0	50	DHAA	
Cc1nn(C)c2c1[C@@H](Nc1cc(C(F)(F)F)ccn1)CCC2	1857678812	AWLHPARLVRCDAR-NSHDSACASA-N	310.323	3.632	0	50	DHAA	
CN1C[C@H](n2ccnc2-c2ccccc2-c2ccccc2)CC1=O	1857705512	KRWNDBZJZDZEJJ-MRXNPFEDSA-N	317.392	3.620	0	50	DHAA	
COc1ccc(Br)c(Cn2ccc3ncccc32)c1	1875301963	ZJTXMALHJCVQFE-UHFFFAOYSA-N	317.186	3.856	0	50	DHAA	
CC(C)(NC(=O)[C@H]1CCCCc2ccccc21)C1CCOCC1	2325719295	KIBBQGZDZFXUTJ-SFHVURJKSA-N	315.457	3.818	0	50	DHAA	
Cc1occc1[S@](C)(=O)=NC(=O)[C@@H]1C[C@H]2CCC[C@H](C2)C1	2325823689	APDDSWXUXYYMRB-JLOINQRVSA-N	309.431	3.788	0	50	DHAA	
CC(C)Cn1ccc2c(-c3nc(-c4cc[nH]n4)no3)cccc21	2325872410	WLGOCYSTEOQYKB-UHFFFAOYSA-N	307.357	3.737	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)c1	48854	GUZKZSJIGLZHCM-UGSOOPFHSA-N	303.402	3.769	0	50	DHAA	
CCc1ccc(NC(=O)Cn2cnc3cc(C)c(C)cc32)cc1	51703	VAPFNKNZFXLLEU-UHFFFAOYSA-N	307.397	3.854	0	50	DHAA	
COc1ccc(Nc2nc(Cl)nc(NC3CCCC3)n2)cc1	52016	XYEQOJVAMRBTHT-UHFFFAOYSA-N	319.796	3.632	0	50	DHAA	
COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1	474093	HVOQWRCSMNJCSA-QPJJXVBHSA-N	321.785	3.840	0	50	DHAA	
CCn1c(SCc2ccccc2F)nnc1-c1ccncc1	525885	MWGXIYFWHDKHTH-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1csc2ccccc12	1055123	YPVHPGMEWNKTNI-UHFFFAOYSA-N	311.362	3.940	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1	1429473	JAKKJYAWIKDTQV-UHFFFAOYSA-N	313.353	3.640	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1NC1CCN(CCc2ccccc2)CC1	2498497	SGQHRGPXIXKVER-XLIONFOSSA-N	300.490	3.862	0	50	DHAA	
O=C(O)CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1	4593181	VVOPBLKAFSPAOG-UHFFFAOYSA-N	319.744	3.936	0	50	DHAA	
CCc1nnc(S)n1-c1ccc(Br)cc1Cl	6395557	ZYAKLLATMWOIJT-UHFFFAOYSA-N	318.627	3.534	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)c2ccc(Br)o2)c1	6727160	FCKVSJMYEYHIKO-VIFPVBQESA-N	324.174	3.542	0	50	DHAA	
CCCOc1ccc(NC(=O)C(=O)c2c[nH]c3ccccc23)cc1	16527117	WASYAPVQPOCBFB-UHFFFAOYSA-N	322.364	3.778	0	50	DHAA	
Cc1cc(C)c2nc(C)cc(-c3nc([C@H]4CCOC4)no3)c2c1	96161671	GKNYRQRTAAJPMP-ZDUSSCGKSA-N	309.369	3.714	0	50	DHAA	
COc1cccc(-c2ccc(-c3nc([C@@H]4CCOC4)no3)o2)c1	96163332	LEKIQSYVMFLFEK-GFCCVEGCSA-N	312.325	3.509	0	50	DHAA	
CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)[C@@H]1C	100671564	MRMLJLHHSIJWPA-MRVPVSSYSA-N	305.790	3.822	0	50	DHAA	
CC1=C(C)C[C@@H]2C(=O)N(c3ccc(Cl)cc3C)C(=O)[C@H]2C1	101724795	DCDKOXKFGLOBNY-KBPBESRZSA-N	303.789	3.884	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@H]1CCc2c(Cl)cccc21	131529529	LUQBFGTUGWPVPX-VFZGTOFNSA-N	317.820	3.587	0	50	DHAA	
CC(C)c1nc2ccc(NC(=O)N[C@@H]3CCCOC3)cc2s1	171587096	BFMCDSQXJKMCLQ-GFCCVEGCSA-N	319.430	3.720	0	50	DHAA	
COc1ccc(F)c(CN(Cc2ccncc2)C2CC2)c1F	215674845	WWIQADMTHPVDFB-UHFFFAOYSA-N	304.340	3.533	0	50	DHAA	
C[C@]12CC[C@H]3[C@H]4CCC5(C[C@@H]4CC[C@@H]3[C@H]1CC[C@H]2O)OCCO5	257356837	KPFOWHHDRKFWNP-DKOPPJPXSA-N	320.473	3.743	0	50	DHAA	
O=C(N=c1cc[nH]cc1)N1CCCC[C@@H]1c1ccc(F)cc1F	348849601	UCJCEGRHDYZBEX-MRXNPFEDSA-N	317.339	3.541	0	50	DHAA	
CCC1(c2ccccc2)CN(C(=O)c2ccnc(Cl)c2)C1	408520071	ZYKFUXYLCRZJDM-UHFFFAOYSA-N	300.789	3.539	0	50	DHAA	
C[C@H](CSc1nnc(-c2cccs2)n1C)C(F)(F)F	439054082	DMCCXOUNYMHECE-SSDOTTSWSA-N	307.366	3.834	0	50	DHAA	
Cc1cc(C)n(-c2ccc(NC(=O)C3(F)CCCC3)cc2F)n1	772286162	LLSPYGKTUKGBLT-UHFFFAOYSA-N	319.355	3.849	0	50	DHAA	
CCSc1ccccc1NC(=O)CCCN1CCCCC1=O	952970170	TXJQSHZHLWOUBW-UHFFFAOYSA-N	320.458	3.530	0	50	DHAA	
CC[C@@H]1CC[C@@H](C)N(C(=O)c2ccc([C@H]3CCOC3)cc2)C1	1875285582	RNIWBWLCCBYZRZ-RKVPGOIHSA-N	301.430	3.841	0	50	DHAA	
Cc1[nH]c2c(C)cccc2c1CCN[C@@H](C)c1ccnc(O)c1	2325788851	LXVJTWUCQQMSMU-ZDUSSCGKSA-N	309.413	3.779	0	50	DHAA	
COc1ccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1	270118	ZLFGJXVUPJHOSQ-UHFFFAOYSA-N	319.426	3.695	0	50	DHAA	
O=S(=O)(Nc1ccc(F)cc1)c1cccc(C(F)(F)F)c1	463903	LEZFKZUWSULHHS-UHFFFAOYSA-N	319.279	3.645	0	50	DHAA	
Cc1cc(C)n(S(=O)(=O)c2ccc(C3CCCCC3)cc2)n1	469393	KELHXXGAUHJFTH-UHFFFAOYSA-N	318.442	3.785	0	50	DHAA	
Cc1ccc(C)c2c(N)c3c(nc12)N(Cc1ccccc1)CC3	980175	PGYUCISHJLHTJZ-UHFFFAOYSA-N	303.409	3.997	0	50	DHAA	biogenic
O=C(Cc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1	1457002	HSEKNWWTCGYTDV-UHFFFAOYSA-N	311.400	3.850	0	50	DHAA	
CCCc1cc(C(=O)N[C@H](C)CN2CCC(C)CC2)cs1	1460423	ZPNBAPHAJROSLG-CQSZACIVSA-N	308.491	3.551	0	50	DHAA	
O=C(CSc1ccc2ccccc2n1)NCc1ccccc1	5627409	CJAPHIQVDLTRCO-UHFFFAOYSA-N	308.406	3.643	0	50	DHAA	
CCc1cccc(C)c1NC(=O)[C@H](C)Oc1ccccc1OC	6701649	YMFUSJCVMVKVSB-AWEZNQCLSA-N	313.397	3.972	0	50	DHAA	
CCCC[C@H]1CN(Cc2cn(C)nc2C)Cc2ccccc2O1	12190721	HLXJTDMAKNZMCJ-SFHVURJKSA-N	313.445	3.682	0	50	DHAA	
CCCN1CCC(N2CCC[C@@H](Nc3ccc(F)cc3)C2)CC1	12589532	XXJJSQCLYAONFQ-GOSISDBHSA-N	319.468	3.576	0	50	DHAA	
COc1ccc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)cc1	12781731	URGJKCBZKREXQN-UHFFFAOYSA-N	323.352	3.670	0	50	DHAA	
CCCn1cc(-c2ccnc(N3CCCCCCC3)n2)c(C)n1	20999340	RKFDUVZXWBZGGY-UHFFFAOYSA-N	313.449	3.829	0	50	DHAA	
CN(CCc1ccccn1)Cc1ccc(F)c(Br)c1	23114827	AYXXYHHCHNVRKR-UHFFFAOYSA-N	323.209	3.658	0	50	DHAA	
CSCc1ccc(C(=O)N2CC[C@@H]2c2ccc(F)cc2)o1	65459021	BJELUCJHDVTUCK-CQSZACIVSA-N	305.374	3.869	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](CO)C1	67846768	QFERDGHSMKEFKW-CYBMUJFWSA-N	320.820	3.508	0	50	DHAA	
Cc1noc(C)c1CN(C)C(=O)[C@@]1(c2cccs2)CC1(C)C	67934043	IOWMKMIMFKZZNY-KRWDZBQOSA-N	318.442	3.679	0	50	DHAA	
CSCCCNC(=O)N(C)Cc1ccc(C(F)(F)F)cc1	77668432	HWKXLHFCPQFBNW-UHFFFAOYSA-N	320.380	3.600	0	50	DHAA	
Cc1ccccc1CC1(NC(=O)c2cc(CC(C)C)no2)CC1	91745740	QGFHGSGNYRKGRJ-UHFFFAOYSA-N	312.413	3.687	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)s1	131117304	REOZQFMLYLJICM-UHFFFAOYSA-N	303.383	3.671	0	50	DHAA	
Cc1ccc(C)c(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1	136229903	DBBDJJUNLNFEII-QAPCUYQASA-N	321.486	3.893	0	50	DHAA	
Clc1cccc(-n2cnnc2SCc2ccccn2)c1	139217123	DCQTXHHSPUJFSD-UHFFFAOYSA-N	302.790	3.608	0	50	DHAA	
Clc1ccc(CNc2nnc([C@H]3CCCO3)o2)cc1Cl	170066970	ULSPXHSEPNSOTL-LLVKDONJSA-N	314.172	3.840	0	50	DHAA	
C[C@H](NCc1ccncc1Cl)c1cccc(-n2ccnc2)c1	170605236	CWGWWKZKNMKYGV-ZDUSSCGKSA-N	312.804	3.772	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)c1ccn(CC(F)F)n1	194180543	WRLNIGMBZJIZJL-CYBMUJFWSA-N	313.392	3.579	0	50	DHAA	
CCCN(Cc1cnc(C2CCCCC2)nc1)C[C@@H]1CCCO1	216163865	LDVRUQYKSXPURL-SFHVURJKSA-N	317.477	3.915	0	50	DHAA	
CCC[C@H]1CN(Cc2cncn2C2CCCCC2)C[C@@H]1N(C)C	216233948	GQJSIUHZCTVDBA-LPHOPBHVSA-N	318.509	3.550	0	50	DHAA	
CCCCN(Cc1cc(O)c(OC)cn1)Cc1sccc1C	244691893	JKXIIOLVNDFMSH-UHFFFAOYSA-N	320.458	3.968	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCCC[C@@H]1Cc1ccccc1	253393728	BDSJNAIMWTTYQG-MRXNPFEDSA-N	310.397	3.789	0	50	DHAA	
CCCCS[C@H](C)C(=O)Nc1ccc2c(c1)CCCC(=O)N2	264138683	PUDFHDBVVPEBEP-GFCCVEGCSA-N	320.458	3.822	0	50	DHAA	
O=C(c1cccnc1C(F)(F)F)N1CC[C@@H]1c1ccccc1F	328588823	QYJDYXYLKZHZFY-CYBMUJFWSA-N	324.277	3.827	0	50	DHAA	
Brc1cccc(-c2noc(-c3cncs3)n2)c1	328596301	DRBNQEPXYGIECT-UHFFFAOYSA-N	308.160	3.623	0	50	DHAA	
C[C@@]1(c2nc(Cc3cccnc3)no2)CCCc2ccccc21	328852448	VSHGEJUWLGUUND-LJQANCHMSA-N	305.381	3.698	0	50	DHAA	
O=C(CCCC1CCOCC1)Nc1ccc(C(F)(F)F)nc1	330884638	FBRNHDKQPUHKTD-UHFFFAOYSA-N	316.323	3.636	0	50	DHAA	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1ccnn1C(C)(C)C	331294649	RZGGZSCHOOTKDA-KFWWJZLASA-N	321.465	3.951	0	50	DHAA	
Cc1c(C(=O)Nc2nccc3ccccc23)cnn1CC(C)C	408522401	IMGZWBPDMUNAAK-UHFFFAOYSA-N	308.385	3.648	0	50	DHAA	
COc1ccc(N(C)C(=O)Cc2cc(C)cc(C)c2)cc1F	612300382	DIKWMVBZSDEAOL-UHFFFAOYSA-N	301.361	3.657	0	50	DHAA	
c1ccc2nc(NCC3(N4CCCCC4)CCCC3)cnc2c1	952960161	AVAUZIZZNLCFPF-UHFFFAOYSA-N	310.445	3.840	0	50	DHAA	
C=CC(=O)NCc1ccccc1COc1ccccc1Cl	1335866202	GRRYDQWZBXYJJY-UHFFFAOYSA-N	301.773	3.721	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cc3ccccc3cn1)C2	1704337963	IIAJUWAEXYQOLE-UYAOXDASSA-N	324.424	3.656	0	50	DHAA	
CCN1CCC[C@H](n2ccnc2-c2nc(C(C)C)cs2)C1	1857679873	YRWAHMKYQXQFRB-ZDUSSCGKSA-N	304.463	3.787	0	50	DHAA	
Cc1cccc2nc(CN(C)Cc3cccc4cc[nH]c34)cn12	2325738342	GWSSKQKVLJVVFM-UHFFFAOYSA-N	304.397	3.756	0	50	DHAA	
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1cccs1	48287	NSCMIWYTXQDBTP-UHFFFAOYSA-N	312.346	3.562	0	50	DHAA	
C[C@@H](Sc1nc2ccccc2n1Cc1ccccc1)C(=O)O	84760	YEYSKECLEWIAQW-GFCCVEGCSA-N	312.394	3.650	0	50	DHAA	
Cc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@H](C)C3	132336	KRRHIEDPTCNUPZ-LBPRGKRZSA-N	324.449	3.940	0	50	DHAA	
CCOc1ccccc1OCC(=O)Oc1ccc(C)c(C)c1	148514	XYAVZEWZAFKDLZ-UHFFFAOYSA-N	300.354	3.687	0	50	DHAA	
O=C(COc1ccccc1Cl)N1CCCc2ccccc21	213160	KJTDGDIBAWJFFB-UHFFFAOYSA-N	301.773	3.698	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1ccc(Cl)cc1)CC2	294209	AEKAEVSJEHKTTE-UHFFFAOYSA-N	317.816	3.916	0	50	DHAA	biogenic
CCN(CC)c1ccc2c(N3CCCCC3)cc(=O)oc2c1	353505	ZHUGFOCPIGBKDO-UHFFFAOYSA-N	300.402	3.630	0	50	DHAA	
COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(F)cc1	384635	UTIYMZCKKLKTRO-UHFFFAOYSA-N	323.389	3.759	0	50	DHAA	
CCCc1cc(C(=O)Nc2ccc(C(=O)OC)cc2)cs1	1053906	ZGSYOVDODJAAAF-UHFFFAOYSA-N	303.383	3.740	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)CN1C(=O)c1cccc2ccccc12	1178712	PJEVIZNPNKNFIL-QGZVFWFLSA-N	315.372	3.996	0	50	DHAA	
O=C1c2ccccc2[C@@](O)(c2ccccc2)N1c1ccccc1	1686910	WKWXXBAPHABXEQ-FQEVSTJZSA-N	301.345	3.540	0	50	DHAA	
O=C(CSCc1c(F)cccc1Cl)NCc1ccco1	2874718	ACDVBIBBELPFSS-UHFFFAOYSA-N	313.781	3.622	0	50	DHAA	
O=C(CCSc1ccccc1)NCCSCc1ccco1	2989659	ZZUCIDXEJDOAFH-UHFFFAOYSA-N	321.467	3.811	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2cccc(C)c2C)[C@@H](C(=O)O)C1	4724097	ZBGXCMJLVANBLQ-GJZGRUSLSA-N	301.386	3.689	0	50	DHAA	
CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)CC(C)(C)C	4857153	AVBJCTOGNNRHCX-UHFFFAOYSA-N	315.417	3.910	0	50	DHAA	
S=c1nc2c(n[nH]1)c1ccccc1n2CCc1ccccc1	5687884	JZMKJONDRDUVGT-UHFFFAOYSA-N	306.394	3.885	0	50	DHAA	
O=C(Nc1cccc(F)c1)Nc1ccc(Br)cn1	6698365	LCZUBSNETVVCDQ-UHFFFAOYSA-N	310.126	3.627	0	50	DHAA	
COCCOc1ccc(Cl)cc1NC(=O)C1CCCCC1	6700690	DVIUDQYYXAKVLJ-UHFFFAOYSA-N	311.809	3.884	0	50	DHAA	
Cc1cc(OC(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)ccc1Cl	6701306	IJIYLATWTIZDHQ-DLBZAZTESA-N	322.788	3.676	0	50	DHAA	
O=C(NCCN1CCCCC1)c1cccc(Oc2ccccc2)c1	6742520	VYBVFBRHHWUICH-UHFFFAOYSA-N	324.424	3.695	0	50	DHAA	
CN(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1	12138576	DUDWSRHTHFBRKU-UHFFFAOYSA-N	310.397	3.948	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)CCn1nc(C)c(C)c1C	12420387	WCBFEQHPDRYBCV-UHFFFAOYSA-N	305.809	3.799	0	50	DHAA	
COc1ccc(CCNC(=O)Nc2ccc(C)c(F)c2)cc1	13320165	LXKXZQFNDJKRMG-UHFFFAOYSA-N	302.349	3.507	0	50	DHAA	
CN(C)C(=O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1	13626792	WHTGOIIUGXMECE-UHFFFAOYSA-N	317.776	3.686	0	50	DHAA	
Clc1ccccc1Cn1ncc2[nH]c(-c3ccccn3)nc21	19595179	CNOQLSRJZUDAPV-UHFFFAOYSA-N	309.760	3.523	0	50	DHAA	
Brc1cccc(CN2CCN(C3CCCC3)CC2)c1	19788246	NGACLMSRVDSYDK-UHFFFAOYSA-N	323.278	3.509	0	50	DHAA	
O=c1[nH]c(=S)n(C2CC2)c2nc(C3CC3)cc(C(F)F)c12	20603586	KXDMMEIENXNSOW-UHFFFAOYSA-N	309.341	3.604	0	50	DHAA	
CC[C@@H](C)[C@@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O	20867193	SONPWMQDVBHGCJ-DOMZBBRYSA-N	313.401	3.936	0	50	DHAA	
Cc1ccccc1CC(=O)Nc1cccc(NC(=O)C2CC2)c1C	36568031	ADUXRZAVFIJGLL-UHFFFAOYSA-N	322.408	3.833	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1	36621105	ZUFGSCXDLBTTQG-KRWDZBQOSA-N	319.401	3.660	0	50	DHAA	
CO[C@@H](c1ccccc1)c1nc(C(C)C)nn1-c1ccncc1C	65454637	PYNNGQLKAGTQCC-KRWDZBQOSA-N	322.412	3.830	0	50	DHAA	
Cc1ccccc1-c1cc(O)c2c(c1)CN(CC(F)F)CCO2	67589032	HPOLMBGXJHFDCF-UHFFFAOYSA-N	319.351	3.827	0	50	DHAA	
Cc1cnccc1N1CCCN(c2nccc3ccccc23)CC1	96180272	HZLSMZXSQJSPPG-UHFFFAOYSA-N	318.424	3.655	0	50	DHAA	
CN(C)C(=O)c1ccccc1NCc1cc(-c2ccccc2)no1	114452205	DJMRBUQDYYOHLY-UHFFFAOYSA-N	321.380	3.656	0	50	DHAA	
CC1(C)COC(C(C)(C)COC(=O)CC2=CCCCC2)OC1	121262893	WNSMKKMSGSWDNC-UHFFFAOYSA-N	310.434	3.845	0	50	DHAA	
Fc1cccc(C2(CN[C@H](c3ccccc3)c3ncc[nH]3)CC2)c1	127237634	NWTIVJMJQVFBGS-GOSISDBHSA-N	321.399	3.960	0	50	DHAA	
C[C@@H](C(=O)NCc1nnc(-c2ccccc2)s1)c1ccccc1	129533488	VQEFBUSRPKJKHP-CYBMUJFWSA-N	323.421	3.625	0	50	DHAA	
O=C(CC1CCNCC1)N1CCc2cc(-c3ccccc3)ccc21	153697629	JLWWFMGMFGTBRO-UHFFFAOYSA-N	320.436	3.632	0	50	DHAA	
C[C@H](c1ccccc1)[C@](C)(O)c1nc(COc2ccccc2)no1	170606712	LFYXLYHMWDYQNY-KUHUBIRLSA-N	324.380	3.660	0	50	DHAA	
Cc1ccc(CN(C)C)cc1NC(=O)c1ccc2c(c1)CCC2	177333110	AVDLCVZHYDPTHW-UHFFFAOYSA-N	308.425	3.798	0	50	DHAA	
CCN(Cc1ccccn1)C(=O)[C@H](C)c1cc2ccccc2o1	177666600	RZSGOVBORPEETA-CQSZACIVSA-N	308.381	3.980	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	190375848	DFXPYAKTILRGJW-LQJRIPTKSA-N	319.405	3.745	0	50	DHAA	
CCNC(=O)[C@@H]1CCCN1Cc1ccc(-c2ccccc2)s1	223493135	OYRNELHJBAZFHY-INIZCTEOSA-N	314.454	3.516	0	50	DHAA	
CN1CCCC[C@H]1CCC(=O)N[C@H](c1ccccc1)C1CC1	225417032	ODZOATBUMWMBEV-PKOBYXMFSA-N	300.446	3.518	0	50	DHAA	
CCN1CC[C@H](N(C)C(=O)Nc2c(C)cc(C)cc2C)[C@@H](C)C1	229890511	GZAAAPYZNNNXMH-IRXDYDNUSA-N	317.477	3.806	0	50	DHAA	
O=C(Nc1ccsc1Cl)N1CCC(OCC2CC2)CC1	253427136	LFEDMUKWFMZCON-UHFFFAOYSA-N	314.838	3.824	0	50	DHAA	
O=C(c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F	261494802	HWCUOMFJOXMZFP-UHFFFAOYSA-N	316.588	3.752	0	50	DHAA	
Cc1ccncc1NC(=O)[C@@H]1CCOc2ccc(Cl)cc21	363974038	KJMNRTLNVIILOB-GFCCVEGCSA-N	302.761	3.548	0	50	DHAA	
CN(CC(=O)Nc1c(Cl)cccc1Cl)C[C@@H]1CC1(C)C	662345330	XLVHYMUWISUYGV-JTQLQIEISA-N	315.244	3.910	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)cc(O)n1	670472659	UIHWVOVSLDLNPP-CQSZACIVSA-N	312.413	3.582	0	50	DHAA	
FC(F)(F)c1cc(-c2ccccc2)cnc1N1CCOCC1	1615055223	KCRMEMKYGLNXJA-UHFFFAOYSA-N	308.303	3.604	0	50	DHAA	
c1cc2ccnc(NC[C@H](c3ccsc3)N3CCCC3)c2cn1	1875288187	QQHVPADQYRPTER-QGZVFWFLSA-N	324.453	3.940	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	241309	UGJPWLNLVKYGLV-UHFFFAOYSA-N	317.397	3.758	0	50	DHAA	
Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2)cc1	309398	HHZVANILKACBNX-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
Cc1ccc(O)c(N2CCCN(c3cc(C)ccc3O)C2=O)c1	391480	UPPCLVXITUOVRA-UHFFFAOYSA-N	312.369	3.551	0	50	DHAA	
CC[C@]1(C)Cc2ccccc2-c2nc3n(c(=O)c21)CCCS3	456433	UADQASVQSHCCOG-GOSISDBHSA-N	312.438	3.630	0	50	DHAA	
O=C(Nc1ccc(CCO)cc1)Nc1cccc(C(F)(F)F)c1	2166024	FBESAPKCUNLWFZ-UHFFFAOYSA-N	324.302	3.884	0	50	DHAA	
COc1ccccc1/C=C/CN1CCN(c2ccccc2)CC1	4980873	CCXUDQMIVZGORY-VQHVLOKHSA-N	308.425	3.531	0	50	DHAA	
CCOC(=O)c1c(NC(=O)CC)sc2c1CCCCCC2	5428023	IEIFHIAJPXQCRY-UHFFFAOYSA-N	309.431	3.932	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](C)NC(=O)c3cccc(C)c3)n2)cc1	6702493	QIIHKVASNIIXNS-CQSZACIVSA-N	321.380	3.844	0	50	DHAA	
COC[C@@H](C)NC(=O)c1ccccc1SCc1ccccc1	10338169	NNXGQXXPYOQLJS-CQSZACIVSA-N	315.438	3.744	0	50	DHAA	
CC[C@H](C)CN1CCC2(CC1)C[C@H]2C(=O)Nc1cccc(F)c1	12164220	ANYJBAZROMFFPC-YOEHRIQHSA-N	318.436	3.912	0	50	DHAA	
COc1ccc(C(=O)[C@@H]2CCCN(CC=C(C)C)C2)cc1F	12577365	DGQXNHPLAYORLH-OAHLLOKOSA-N	305.393	3.695	0	50	DHAA	
CC[C@H]1CCc2sc(C(=O)NCc3cccnc3)cc2C1	16603541	PUTNBRAJKCSEKK-LBPRGKRZSA-N	300.427	3.588	0	50	DHAA	
O=C1OCC2=C1[C@H](c1ccc(F)cc1)Sc1ccccc1N2	17732207	OJTJLUVBIYGCFS-INIZCTEOSA-N	313.353	3.896	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2ccsc2C(=O)OC)cc1	20176852	JISNYZIEUXYFCA-UHFFFAOYSA-N	320.370	3.577	0	50	DHAA	
O=C(C[C@@H]1CCc2ccccc21)NCc1cc(-c2ccco2)on1	65459747	YQHDRWCVTPRELD-AWEZNQCLSA-N	322.364	3.671	0	50	DHAA	
C[C@@H](CN(C)Cc1cc(-c2cccnc2)no1)c1ccccc1	77322824	QMMNRMFUYZVPGD-HNNXBMFYSA-N	307.397	3.972	0	50	DHAA	
CCC[C@@H]1CN(C(=O)c2cc3cc(C)ccc3o2)C[C@H]1N(C)C	82160335	XJBRCVUQEFKIAK-GDBMZVCRSA-N	314.429	3.544	0	50	DHAA	
CCn1ccnc1C1CCN(c2ccc(C(F)(F)F)cn2)CC1	91270275	QHEROKHZRPEHLL-UHFFFAOYSA-N	324.350	3.701	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)c2cc(F)cc(Cl)c2)C1	91644100	FMEQDAZVOITQKJ-GFCCVEGCSA-N	313.800	3.758	0	50	DHAA	
O=C(c1ccc(CN2CCCCC2)cc1)N1C[C@H]2CC=CC[C@H]2C1	95379832	XEYJBNYSBVSDCM-BGYRXZFFSA-N	324.468	3.711	0	50	DHAA	
Cc1c[nH]c(CN(C)Cc2ccc(C(F)(F)F)cc2F)n1	97213259	PWNNQSLPVVYHCP-UHFFFAOYSA-N	301.287	3.508	0	50	DHAA	
CCc1cc(NC[C@@H]2Cc3ccccc32)nc(-c2ccccn2)n1	170623497	MAIZKDVNGAYEMB-HNNXBMFYSA-N	316.408	3.853	0	50	DHAA	
CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C	180329290	MXZJGBPOBSIFJD-UHFFFAOYSA-N	303.406	3.726	0	50	DHAA	
C[C@@H](C1CC1)n1cc(NC(=O)N[C@@H]2CCCc3occc32)cn1	189722015	VPCIUZJABTZMSB-XHDPSFHLSA-N	314.389	3.646	0	50	DHAA	
Cc1ccc(OCc2ccccc2)c(NC(=O)c2cnn(C)c2)c1	225685093	HHHNLCLABYLIOR-UHFFFAOYSA-N	321.380	3.560	0	50	DHAA	
O=C(CCc1cccc(F)c1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	247758480	FVYKPUDWWFBAOV-QRIFCXAISA-N	301.405	3.699	0	50	DHAA	
Cc1nnc(CN2CCS[C@H](C)[C@H]2c2ccccc2)s1	253418546	WMROCJQJCATUCH-ABAIWWIYSA-N	305.472	3.525	0	50	DHAA	
Cc1cc(F)ccc1NC(=O)N(CC1CCC1)C[C@H]1CCCO1	299755777	CSWQENLDTUVPJS-MRXNPFEDSA-N	320.408	3.947	0	50	DHAA	
Cc1ccc(CCCNC(=O)N(C)CC[C@@H]2CCCCO2)cc1	426486157	ZTEHUBGWQBKPSX-SFHVURJKSA-N	318.461	3.528	0	50	DHAA	
CCOc1ncccc1-c1ccc(C(=O)N2CCCCC2)cc1	426535970	WLOANMLEDWFBDU-UHFFFAOYSA-N	310.397	3.773	0	50	DHAA	
COc1ccnc(C(=O)N2CCCCc3cc(Cl)ccc32)c1	622960015	VRUWPGNIWGUWKN-UHFFFAOYSA-N	316.788	3.727	0	50	DHAA	
CN(C(=O)C1(c2ccc(F)cc2)CCCC1)c1nccs1	642299470	YIITZEOSDNSWNG-UHFFFAOYSA-N	304.390	3.757	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)NCCN3CCCCC3)cc2)cc1	828160984	ATOVVHXSFRDEKX-UHFFFAOYSA-N	322.452	3.878	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1cccc(F)c1)[C@@H]1C[C@@H]1c1ccccc1	1775977818	XOWPGWVXUQQNDU-JCHJZTRSSA-N	309.384	3.849	0	50	DHAA	
O=C(N[C@@H]1CCCC2(C1)N=N2)c1ccnc(Oc2ccccc2)c1	1775992390	RNRPFRXUMOBIDF-CQSZACIVSA-N	322.368	3.708	0	50	DHAA	
CN1CCC[C@@H]1CCn1ccnc1-c1ccc2c(ccn2C)c1	1857735235	NSSLNRRCWHLWAG-QGZVFWFLSA-N	308.429	3.526	0	50	DHAA	
Cc1cccc(-n2nc(C)nc2[C@@H]2CCN(c3ccccc3)C2)c1	1875348423	QAJZZDCCSDTKBR-QGZVFWFLSA-N	318.424	3.878	0	50	DHAA	
O=C(CCc1cccc2cnccc12)Nc1ccc2c[nH]nc2c1	1875349539	BCAZYLMUTQJDPI-UHFFFAOYSA-N	316.364	3.682	0	50	DHAA	
Clc1ccc(N2CCN(c3nccc4cnccc34)CC2)cc1	2325855112	ILLVEVQBMZGWOC-UHFFFAOYSA-N	324.815	3.610	0	50	DHAA	
CCCc1ccc(-c2csc(NC(=O)CCC(=O)O)n2)cc1	28438	WNKXVXLSQUSZIC-UHFFFAOYSA-N	318.398	3.566	0	50	DHAA	
CCc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1	97622	KFBWGTIKFJKOAO-UHFFFAOYSA-N	312.394	3.876	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1Cl	358126	SOMOEQCOMDNIMC-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	463501	XIAYSGHZEAHDRA-UHFFFAOYSA-N	315.438	3.837	0	50	DHAA	
COc1ccc([C@H](O)c2ncc(C(F)(F)F)cc2Cl)cc1	1401582	ROAKEQGHGCPMBJ-ZDUSSCGKSA-N	317.694	3.844	0	50	DHAA	
CCSc1nnc(NC(=O)c2ccc(Cl)s2)s1	2771546	ZQEUUCGMZMIDHH-UHFFFAOYSA-N	305.837	3.617	0	50	DHAA	
Cc1cccc(OCCOCCN2C[C@@H](C)C[C@H](C)C2)c1C	2822231	RVGDAKXKLNSVBC-HOTGVXAUSA-N	305.462	3.677	0	50	DHAA	
C[C@]1(O)c2ccccc2[C@@](C)(O)c2cc(F)c3ccccc3c21	5723698	OHEXXFFZSKYYCE-UXHICEINSA-N	308.352	3.804	0	50	DHAA	
COc1ccccc1-n1c(=S)[nH]c2sc(C)c(C)c2c1=O	6493706	NHULYIBYKKKZHI-UHFFFAOYSA-N	318.423	3.735	0	50	DHAA	
COCCN(Cc1nc(-c2cc(F)ccc2F)oc1C)C(C)C	11773296	UMFHLAMTNXFOST-UHFFFAOYSA-N	324.371	3.785	0	50	DHAA	
C[C@H](NS(=O)(=O)Cc1cccc(Cl)c1)c1ccccc1	12383899	NNNTUTPPNRTQCG-LBPRGKRZSA-N	309.818	3.521	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(Br)cc1)c1ccccn1	13331904	UHSHPOOYJWLDSQ-JTQLQIEISA-N	320.190	3.727	0	50	DHAA	
CCOc1ccc(-n2c(=S)[nH]c3sc(C)cc3c2=O)cc1	17054714	WWFFOJOENLUJPF-UHFFFAOYSA-N	318.423	3.817	0	50	DHAA	
CCN(C/C=C/c1ccccc1)C(=O)c1ccc(NC(C)=O)cc1	55576432	CWVXTQKGFGPWPN-JXMROGBWSA-N	322.408	3.821	0	50	DHAA	
CC(C)n1cc(C(=O)N2CC[C@H](c3ccccc3Cl)C2)cn1	77406501	QOCWMOWZLGCFTE-ZDUSSCGKSA-N	317.820	3.747	0	50	DHAA	
CC1(C)CCC(C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1	153755129	KEVDXDUBVBKYIS-UHFFFAOYSA-N	316.380	3.561	0	50	DHAA	
O=C(c1cc(Cl)ccc1NCc1nccs1)N1CCCC1	163081526	SPOYITWLDDWTHQ-UHFFFAOYSA-N	321.833	3.645	0	50	DHAA	
Cc1ccc(C(C)(C)CN(C)Cn2ncsc2=S)cc1	170641100	VOJKBIQBRCLALV-UHFFFAOYSA-N	307.488	3.850	0	50	DHAA	
CC1(C)CCC[C@H](C(=O)NCc2nc(C(F)(F)F)cs2)C1	178949589	FGZRTZAWFAUUCS-VIFPVBQESA-N	320.380	3.995	0	50	DHAA	
COc1ccccc1-c1nnc(CN[C@@H]2CCC[C@@H](C)[C@@H]2C)o1	195568844	VKHCNQVUEUZTGC-VNHYZAJKSA-N	315.417	3.660	0	50	DHAA	
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC[C@@H]1c1ccccc1	216322480	WKMUSWVKJISMHE-GOSISDBHSA-N	318.376	3.505	0	50	DHAA	
CC[C@@H]1CN(Cc2ccc3cccc(Cl)c3n2)CC[C@]1(C)O	248142701	CMJIKAJCLCNESU-KDOFPFPSSA-N	318.848	3.871	0	50	DHAA	
CCCCN(C)C(=O)CSCc1cnc2ccccc2c1	280868399	BGIZFBZZJRFAIQ-UHFFFAOYSA-N	302.443	3.727	0	50	DHAA	
Cc1nc(C)c(C(=O)N[C@H]2C[C@H](c3ccccc3Cl)C2)o1	294651861	UGTXNSPDLNQVEU-HAQNSBGRSA-N	304.777	3.621	0	50	DHAA	
Cc1nc2c(s1)[C@@H](Nc1ncnc3sccc13)CCC2	302024657	JYLNPXJSFDGQHA-NSHDSACASA-N	302.428	3.946	0	50	DHAA	
CC(C)Cn1ncc(NC(=O)Cc2cccs2)c1C(F)F	338402528	JEEPQVIEDNCODG-UHFFFAOYSA-N	313.373	3.719	0	50	DHAA	
C[C@H]1CN(C(=O)c2c[nH]cc2-c2ccccc2)CCC1(F)F	356786320	VULVVGQZOIGXAC-LBPRGKRZSA-N	304.340	3.799	0	50	DHAA	
CC(C)n1ccc(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)n1	372768460	LVBAZEKOXFIDCL-INIZCTEOSA-N	311.429	3.730	0	50	DHAA	
CC(=O)Nc1cccc([C@@H](C)NCC[C@H]2CC2(Cl)Cl)c1	399064594	PZKGNODEBBBYMR-MFKMUULPSA-N	315.244	3.880	0	50	DHAA	
O[C@@H]1CCC[C@]12CCCN(Cc1ccc(-c3ccccn3)cc1)C2	1704297465	SWXFYROGIJFRTG-NHCUHLMSSA-N	322.452	3.876	0	50	DHAA	
COc1ccc(C)nc1N1CCO[C@@H](c2ccc(Cl)cc2)C1	1857678506	ZFRMKHJRBFZAHI-MRXNPFEDSA-N	318.804	3.630	0	50	DHAA	
Cc1cc(C(F)(F)C(=O)Nc2cccc3c[nH]nc23)cs1	1875317093	NAKNJPHHNXIYGL-UHFFFAOYSA-N	307.325	3.663	0	50	DHAA	
CC1CCC(O)(CN2CC(Cc3ccc(Cl)cc3)C2)CC1	1875331059	NPXGGKYRQCHRIK-UHFFFAOYSA-N	307.865	3.756	0	50	DHAA	
Cc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1	299391	WPOYNEGHGYPQKE-UHFFFAOYSA-N	311.362	3.644	0	50	DHAA	
Cc1ccc(F)cc1NC(=O)Cn1c(C)c(C=O)c2ccccc21	618831	CSYCGGVTSGQTHD-UHFFFAOYSA-N	324.355	3.848	0	50	DHAA	
O=C(c1ccc(Cl)s1)N1CCN(c2ccccc2F)CC1	3357888	FAGRHJQSXPVRMS-UHFFFAOYSA-N	324.808	3.503	0	50	DHAA	
Cc1cccc([C@H](CC(=O)N2CCCC2)c2ccccc2)c1O	3634670	MIXLWHOCFNVHPH-GOSISDBHSA-N	309.409	3.845	0	50	DHAA	
Cc1ccc(C(C)C)c(OCc2nnnn2-c2ccccc2)c1	4694074	OSDOBDFIYJJACY-UHFFFAOYSA-N	308.385	3.673	0	50	DHAA	
COc1cc2c(cc1OC)CN(C[C@@H](C)c1ccccc1)CC2	4988034	KJZLJRUWEDNIIV-OAHLLOKOSA-N	311.425	3.866	0	50	DHAA	
CCc1ccccc1NC(=O)N1CCN(C2CCCCC2)CC1	6741273	SSNJLIUTFJNJOZ-UHFFFAOYSA-N	315.461	3.731	0	50	DHAA	
CCCN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1	8130585	LBLUWKFFGQFVLY-UHFFFAOYSA-N	322.452	3.958	0	50	DHAA	
Cc1ncoc1C(=O)N1CCC[C@H](CCc2cccc(F)c2)C1	12761288	IAYKZCDAWNQYFA-OAHLLOKOSA-N	316.376	3.607	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(Cc3nccs3)C2)c1	15064632	FJPWZXBHXGEDPC-MRXNPFEDSA-N	316.470	3.997	0	50	DHAA	
O=c1cc(-c2ccccc2)nc(Nc2ccc(F)c(Cl)c2)[nH]1	41596450	MEWGJRUZKMVRNM-UHFFFAOYSA-N	315.735	3.973	0	50	DHAA	
CC(C)n1nccc1NC(=O)NC1(c2cccc(Cl)c2)CC1	77517521	KJRJEYAMQSNZEZ-UHFFFAOYSA-N	318.808	3.928	0	50	DHAA	
c1cc(N2CCCCC2)ccc1-c1noc([C@H]2CCCCO2)n1	151706571	RVINDTPBBRPBLY-MRXNPFEDSA-N	313.401	3.969	0	50	DHAA	
Cc1ccc([C@@H](NC(=O)CCC(F)(F)F)c2ccncc2)cc1	215724138	CUPPXTGCVNWVMC-MRXNPFEDSA-N	322.330	3.938	0	50	DHAA	
CCCc1nnc(NCc2ccc(C(=O)OC(C)(C)C)cc2)o1	225569429	FRSUMQNQMRYZQG-UHFFFAOYSA-N	317.389	3.590	0	50	DHAA	
O=C(CN1CC[C@@H]2CCCC[C@H]2C1)Nc1ccc(Cl)cc1	240454704	FYFVMLPYTYOCIF-KBPBESRZSA-N	306.837	3.791	0	50	DHAA	
CCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@H]2[C@H]1c1ccccc1	243932056	BRXLCVAVCONCQE-QYZOEREBSA-N	321.424	3.866	0	50	DHAA	
Cc1nnc(CNC(=O)Nc2ccc(C3CCCCC3)cc2)o1	299759098	NMLLYWABIYECJW-UHFFFAOYSA-N	314.389	3.747	0	50	DHAA	
CC(C)c1scnc1NC(=O)[C@@H]1COc2ccc(F)cc2C1	367976806	FLCMHSURZKEORT-NSHDSACASA-N	320.389	3.595	0	50	DHAA	
Cc1cc([C@@H]2CCCN2c2cncc(-c3ccccc3)n2)no1	373177417	IYZOMNKFJVTHCS-KRWDZBQOSA-N	306.369	3.782	0	50	DHAA	
CCOC(=O)C[C@@H](N[C@H](C)c1ccccn1)c1ccccc1C	408522925	FAOZQZOPKKORTP-CRAIPNDOSA-N	312.413	3.735	0	50	DHAA	
O=C([C@H]1C[C@@]12CCc1ccccc12)N1CC2(CC2)c2ccccc21	475957922	PDFQVAYXBAVJMQ-XMSQKQJNSA-N	315.416	3.969	0	50	DHAA	
Oc1ccc(Cl)c(CNC2(c3ccccc3)CCOCC2)c1	625248250	INUPERASOSLWDW-UHFFFAOYSA-N	317.816	3.841	0	50	DHAA	
CC(C)(C)OC(=O)Oc1ccc(OCCCCCCO)cc1	725326520	NGSCDSGWERFJEK-UHFFFAOYSA-N	310.390	3.932	0	50	DHAA	
Cc1cscc1C(=O)N[C@H](CC(=O)O)c1cccc(Cl)c1	776673968	HHBKMTAUMDIEPS-CYBMUJFWSA-N	323.801	3.656	0	50	DHAA	
O=C(NCc1n[nH]c2c1CCCCC2)Nc1ccccc1Cl	828075265	OCCKQTXIRVPWMN-UHFFFAOYSA-N	318.808	3.654	0	50	DHAA	
Cc1nc(CCCN[C@H]2CCN(c3ccccc3)C2)sc1C	1506395861	OIZFAPIXGKPRMJ-INIZCTEOSA-N	315.486	3.561	0	50	DHAA	
O=C(Nc1nccc2cccnc12)c1ccc(F)cc1Cl	1875246992	VQYGOGLLJMDNHA-UHFFFAOYSA-N	301.708	3.675	0	50	DHAA	
Cc1nc2ccc(CN3Cc4ccccc4[C@H](N)C3)cc2s1	2325777664	TUHSCJCPBLKXOM-MRXNPFEDSA-N	309.438	3.620	0	50	DHAA	
CC[C@H](COC)n1cc(-c2ccc(Cl)c(Cl)c2)nn1	2325822538	AUTVHNVGWHXOFZ-SNVBAGLBSA-N	300.189	3.849	0	50	DHAA	
C[C@H](NC(=O)c1nc2ccccc2[nH]1)c1cccc(C(F)F)c1	2325822846	RQZQUQSYSWGUJH-JTQLQIEISA-N	315.323	3.992	0	50	DHAA	
N[C@H]1CN(c2nc3cc(F)c(F)cc3s2)Cc2ccccc21	2325858126	ADCAALTYGYMNMG-ZDUSSCGKSA-N	317.364	3.595	0	50	DHAA	
Cc1oc2ccc(OCC(=O)c3ccccc3)cc2c1C(=O)O	96584	WFGPKABEQFCQKB-UHFFFAOYSA-N	310.305	3.701	0	50	DHAA	
Cc1cc(OCC(=O)Nc2ccc(Cl)cn2)ccc1Cl	170972	CMGBWQGJIWSEMM-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
Clc1ccc(CN2CCN(c3ccccn3)CC2)c(Cl)c1	199478	RQNPSBRONPNNBU-UHFFFAOYSA-N	322.239	3.711	0	50	DHAA	
COc1cccc([C@@H]2C[C@H](c3ccccc3C)n3ncnc3N2)c1	222945	FLSMAAUFWJLGJS-ZWKOTPCHSA-N	320.396	3.741	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	230021	QVBAJPAHHIYXCI-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C)c1C	375784	MDBAMJWKWNQQHX-UHFFFAOYSA-N	321.373	3.933	0	50	DHAA	
COc1ccc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1Cl	470503	JWRQMIBYTADTDV-UHFFFAOYSA-N	319.832	3.903	0	50	DHAA	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	1319998	JEKMKNDURXDJAD-UZWFVJOISA-N	314.425	3.720	0	50	DHAA	endogenous,in-man
CCN1CCC(NCC(c2ccccc2)c2ccccc2)CC1	2498920	LJKJDDIZRNCSON-UHFFFAOYSA-N	308.469	3.892	0	50	DHAA	
O=C(OCc1ccc(F)cc1)c1ccc(Br)cc1	5059854	PCOHWECECDMXGO-UHFFFAOYSA-N	309.134	3.945	0	50	DHAA	
Cc1ccc(NC(=O)CSc2nnc(C)n2C(C)C)cc1C	6725942	HEXCSQCYXUVFFX-UHFFFAOYSA-N	318.446	3.515	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H](CCc3ccccc3)C2)nc(C)n1	12112258	VGKADEDMPYFMSD-SFHVURJKSA-N	323.440	3.578	0	50	DHAA	
Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2cccnc2)C1	12717031	SONOMKPTJOBKNY-KRWDZBQOSA-N	308.425	3.875	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](CCc3ccccc3C)C2)no1	14969883	MRVCVLGZZDERPC-MRXNPFEDSA-N	312.413	3.776	0	50	DHAA	
Cc1c([C@@H](C)NC2Cc3ccccc3C2)cnn1-c1ccccc1	19608083	IAGFHECCFKPJSD-OAHLLOKOSA-N	317.436	3.999	0	50	DHAA	
Cc1cc2oc(=O)cc(CN(C)[C@@H](C)c3ccon3)c2cc1C	65508694	AFENAUQEAJDUCJ-ZDUSSCGKSA-N	312.369	3.591	0	50	DHAA	
COc1ccc2cc([C@@H]3CN(c4ccncc4)CCO3)ccc2c1	71775514	UNRIDEONXLJPBM-FQEVSTJZSA-N	320.392	3.821	0	50	DHAA	
CC[C@@H]1CN(Cc2cc3cc(C)ccc3n2C)CCN1C(C)C	72162177	GVGBJBVEHFMKIB-GOSISDBHSA-N	313.489	3.791	0	50	DHAA	
CSCc1ccc(C(=O)N2CCC[C@H]2c2ccccn2)o1	72463709	XFVHNZBGMYSSNF-AWEZNQCLSA-N	302.399	3.515	0	50	DHAA	
CCOC(=O)c1c(-c2ccc(OC)cc2)noc1C(F)(F)F	95100090	JHEGNWYFRVGNKI-UHFFFAOYSA-N	315.247	3.546	0	50	DHAA	
CC[C@H](Sc1nnc(-c2cnccn2)n1C)c1ccccc1	122986108	NWMHWXLZFLVDDJ-AWEZNQCLSA-N	311.414	3.516	0	50	DHAA	
C[C@H]1CCN(C(=O)Nc2ccc(F)cn2)[C@@H](c2ccco2)C1	123012912	VJRQJPQMAAWBHY-WCQYABFASA-N	303.337	3.819	0	50	DHAA	
C[C@H](c1cccnc1)N(C)C(=O)c1cc(F)c(Cl)cc1F	136634541	CRQLZGOINJTZOU-SECBINFHSA-N	310.731	3.846	0	50	DHAA	
c1csc(-c2nc(NCc3cc[nH]n3)c3ccccc3n2)c1	170620796	FZQUSKJBCPZYRR-UHFFFAOYSA-N	307.382	3.694	0	50	DHAA	
Cc1ccc(CN(C)Cc2ccc(CN3CCCC3)s2)o1	215056170	BFIPAPVQTSBBEJ-UHFFFAOYSA-N	304.459	3.877	0	50	DHAA	
Cc1c[nH]c([C@H](C)NC(=O)c2ccccc2-c2ccccc2)n1	223951977	JPCCGOLNLKZBCZ-AWEZNQCLSA-N	305.381	3.876	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCc2cccc(F)c2)CC1	255188110	IOXXRKVKEPGMAY-WKILWMFISA-N	322.424	3.751	0	50	DHAA	
C[C@@H]1CC(F)(F)CCN1C(=O)NC1(Cc2ccccc2)CC1	641834367	IZVWNJYQUQQFCI-CYBMUJFWSA-N	308.372	3.591	0	50	DHAA	
C[C@H](c1ccccc1)[C@@H](O)CN1CCC[C@@H]1c1ccc(O)cc1	649363975	KNIHCVIOCHPPAE-YSGRDPCXSA-N	311.425	3.694	0	50	DHAA	
C[C@@]1(NC(=O)c2cccc3nc(C(F)F)[nH]c23)CC=CCC1	822492976	LGXKYAVIDFEASS-MRXNPFEDSA-N	305.328	3.729	0	50	DHAA	
CCc1csc(CNC(=O)c2ccc([C@H]3CCCO3)s2)n1	823543005	OQRXZPXLRYSLJR-LLVKDONJSA-N	322.455	3.549	0	50	DHAA	
C[C@@H](CC1CCN(Cc2cc3ccccc3o2)CC1)C(=O)O	1615551270	LAWJLBXPOWSWEX-ZDUSSCGKSA-N	301.386	3.756	0	50	DHAA	
Fc1cc(Cl)ccc1N1CC[C@H](NCc2ccccc2)C1	1657785337	YMRLJQMZJYOUCU-HNNXBMFYSA-N	304.796	3.848	0	50	DHAA	
FC(F)(F)c1ccc2c(N[C@@H]3COCC3(F)F)ccnc2c1	1875360263	CZSFPHIRHJMGBI-GFCCVEGCSA-N	318.245	3.700	0	50	DHAA	
O=C(O)c1ccc(N2C[C@H](c3ccccc3)C3(CCC3)C2)nc1	2325854515	HQPFPVLZOWFRJX-MRXNPFEDSA-N	308.381	3.554	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1OC	288314	SNJDBOHOGUAFPX-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
COc1cccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)no2)c1	423678	YREGKLNJFFMANA-CYBMUJFWSA-N	322.364	3.841	0	50	DHAA	
Nc1nc2ccccc2n1C(=O)c1c(Cl)cccc1Cl	442785	OUOHQXKPDQWQJN-UHFFFAOYSA-N	306.152	3.614	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1	475608	HHJKWXGMWCZVCR-MDZDMXLPSA-N	315.756	3.779	0	50	DHAA	
CCCCc1ccc(NC(=O)C(=O)NCc2ccccc2C)cc1	2872244	MVRVIFNMZZVKLZ-UHFFFAOYSA-N	324.424	3.593	0	50	DHAA	
CCOc1ccccc1C(=O)NCCc1c[nH]c2ccc(C)cc12	4834736	PMQIJCAGNYFLDI-UHFFFAOYSA-N	322.408	3.848	0	50	DHAA	biogenic
O=c1c2c(c(-c3ccccc3)nn1Cc1ccccc1)CCCC2	6767131	ASDNQUQYZKPMDY-UHFFFAOYSA-N	316.404	3.837	0	50	DHAA	
COc1ccc(CCCC(=O)N2CCc3ccccc3C2)cc1C	9615103	UQIHNYUMWVQESA-UHFFFAOYSA-N	323.436	3.911	0	50	DHAA	
C[C@@H]1CN(Cc2cccn2-c2cccnc2)Cc2ccccc2O1	14980891	BSCFQFZZLCWBRB-MRXNPFEDSA-N	319.408	3.655	0	50	DHAA	
CSc1ccccc1NC(=O)CSc1nc(C)cc(C)n1	16623438	BNPTYDYVZGYOCS-UHFFFAOYSA-N	319.455	3.546	0	50	DHAA	
CCn1nc(C)c(CNc2nc3ccc(OC)cc3s2)c1C	32593062	BYNWBJWYCICNDJ-UHFFFAOYSA-N	316.430	3.750	0	50	DHAA	
O=C(c1cc(-c2ccccc2)[nH]n1)N(Cc1ccsc1)C1CC1	67330024	GCUVUOWOCXUDJE-UHFFFAOYSA-N	323.421	3.943	0	50	DHAA	
CC(C)OCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1	72151815	QMDNMEHZDHWRJR-SFHVURJKSA-N	318.461	3.638	0	50	DHAA	
CC1(C)C[C@@H](C(=O)N(C/C=C/c2ccccc2)C2CC2)CCO1	97602436	IVWYGWLNYPYLAJ-NADMHLTPSA-N	313.441	3.896	0	50	DHAA	
Oc1ccc(SCc2nc(COc3ccccc3)no2)cc1	131897473	PUXKUDFTJIBAMK-UHFFFAOYSA-N	314.366	3.647	0	50	DHAA	
C[C@H](Cc1ccc(Cl)cc1)N(C)C(=O)CC1CCC(=O)CC1	170608826	CFSJSMAXLVSDRA-CYBMUJFWSA-N	321.848	3.879	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(O)c(Cl)c1)c1cccc(C)n1	222548935	YBEVRDLNMKMCNZ-CYBMUJFWSA-N	304.777	3.630	0	50	DHAA	
CCn1ncnc1CN[C@@H](c1ccccc1)c1cc(C)ccc1C	225616811	FPPMRYXCFMYKRY-FQEVSTJZSA-N	320.440	3.794	0	50	DHAA	
COc1cc(NC(C)=O)ccc1N[C@H](C)c1cccc(O)c1	253432702	MXCONYAZYWRODH-LLVKDONJSA-N	300.358	3.532	0	50	DHAA	
COc1ccccc1[C@H]1CCN(Cc2cc(C(C)(C)C)on2)C1	289771407	KLQQKXXKWYRFEV-AWEZNQCLSA-N	314.429	3.970	0	50	DHAA	
N[C@H]1CCCN(C(=O)Nc2ccc(C3CCCCC3)cc2)C1	299757276	JYODFAQINOKMBF-INIZCTEOSA-N	301.434	3.689	0	50	DHAA	
N[C@@H]1CCCN(C(=O)Nc2ccc(C3CCCCC3)cc2)C1	299757277	JYODFAQINOKMBF-MRXNPFEDSA-N	301.434	3.689	0	50	DHAA	
C[C@@H](c1ccncc1)N1CCC(Nc2ccc(Cl)cn2)CC1	425239317	NVLWIPGNBOCXAP-ZDUSSCGKSA-N	316.836	3.768	0	50	DHAA	
CSc1ccc(CN(C(=O)NCc2ccoc2)C2CC2)cc1	426477758	PJBRALUXVWSLKN-UHFFFAOYSA-N	316.426	3.876	0	50	DHAA	
CC1(CC(=O)N2CCC([C@@](C)(O)C(F)(F)F)CC2)CCCC1	606443702	IHHFETZMTPLBGG-OAHLLOKOSA-N	321.383	3.509	0	50	DHAA	
COC1([C@@H](C)NC(=O)c2coc3cc(C)c(C)cc23)CCC1	665662471	KZMFBURXWVJSHF-CYBMUJFWSA-N	301.386	3.737	0	50	DHAA	
Cc1cc2cc(NC(=O)C[C@@H]3NC(=O)c4ccccc43)ccc2o1	827810787	AKWGBUBVKTUZQN-INIZCTEOSA-N	320.348	3.555	0	50	DHAA	
Cc1ncc2c(n1)CCC[C@@H]2NCc1ccc(CC(C)C)nc1	892949115	LANANMHQJTVZDV-SFHVURJKSA-N	310.445	3.546	0	50	DHAA	
CCOCCCCNc1nc(C(F)(F)F)nc2ccccc12	917086371	AWKVMFMBKWELSF-UHFFFAOYSA-N	313.323	3.877	0	50	DHAA	
Cc1nc2ccccn2c1-c1nnc2n1C1C[C@@H]3CC2C[C@@H](C1)C3	1775984078	YSDUOWCLNPDPJI-HESLUPGFSA-N	319.412	3.750	0	50	DHAA	
CCCNC(=O)c1cccc(NCc2cccc3oc(C)nc23)c1	1775991035	CIMXABRCTNLLMF-UHFFFAOYSA-N	323.396	3.888	0	50	DHAA	
c1ccc2c(c1)CC[C@@]21C[C@H]1CNCc1ccc2c[nH]nc2c1	1875265310	DWAXXZZINWZHOZ-PXNSSMCTSA-N	303.409	3.557	0	50	DHAA	
OCc1ccc(F)c(COc2ccc(-c3ccncc3)cc2)c1	2325855086	HHGJADILAOHNKT-UHFFFAOYSA-N	309.340	3.959	0	50	DHAA	
CC1(C)CC[C@@H](NC(=O)c2c[nH]nc2-c2cccc(F)c2)C1	2325875086	FVIYBIQPNVKVJK-CYBMUJFWSA-N	301.365	3.524	0	50	DHAA	
Cc1cc(Cl)c(OCCCN(C)C)c(Br)c1	2823722	SQLMVZRDXWPYOG-UHFFFAOYSA-N	306.631	3.741	0	50	DHAA	
COc1ccc(OC)c(CNC23CC4CC(CC(C4)C2)C3)c1	4685544	RNAZZCLERJJNDA-UHFFFAOYSA-N	301.430	3.762	0	50	DHAA	
CN(C)CCOC(=O)Nc1c(Cl)cc(Cl)cc1Cl	4794761	VBJALSNRSMMLOO-UHFFFAOYSA-N	311.596	3.757	0	50	DHAA	
COc1cccc(-c2noc(COc3cc(C)cc(C)c3)n2)c1	4866301	GCKYTSMMDQBUHT-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
Cc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1	8048492	RTOKAMNKFQRBBW-UHFFFAOYSA-N	303.427	3.759	0	50	DHAA	
Cc1ccccc1NC(=O)C1CCN(Cc2ccccc2)CC1	9062766	WLMZHSQNGZRSSZ-UHFFFAOYSA-N	308.425	3.846	0	50	DHAA	
CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(CC2CC2)C1	12437746	ADKCSFFEARWNQA-HXUWFJFHSA-N	315.457	3.593	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1cc(Br)cs1	16579962	WDAHOFXVEVTLMG-JTQLQIEISA-N	302.237	3.915	0	50	DHAA	
CCn1c(C)cc(=O)c2cc(C(=O)Nc3ccc(C)cc3)ccc21	16624964	SBKQHMXPENABAM-UHFFFAOYSA-N	320.392	3.891	0	50	DHAA	
C[C@H](Cc1cccc(C(F)(F)F)c1)NCCN1CCCCC1	22455378	IPVAQYBSKJLMME-CQSZACIVSA-N	314.395	3.712	0	50	DHAA	
Cc1nc(C)c(C(=O)O)c(-c2cccc3ccccc23)c1C(=O)O	30847151	RLBKMEZFXODUAS-UHFFFAOYSA-N	321.332	3.915	0	50	DHAA	
CC/C=C/CC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1C	55042427	LJWSZLFCNMGUQR-BQYQJAHWSA-N	302.418	3.818	0	50	DHAA	
CC(=O)N[C@H](C)c1ccc(CCOc2ccc(F)cc2)cc1	77458566	CWRQGMBMWKNRHE-CYBMUJFWSA-N	301.361	3.644	0	50	DHAA	
C[C@@H](NC(=O)N[C@@H]1CC(C)(C)c2ccccc21)c1cccnc1	128824750	ZKDDNNWWRYUAIJ-CXAGYDPISA-N	309.413	3.864	0	50	DHAA	
COc1ccc2oc(C(=O)OCc3cncs3)c(C)c2c1	129929364	CEULQOXGYICNDB-UHFFFAOYSA-N	303.339	3.563	0	50	DHAA	
CN(C)c1ccc(CN2CCCC[C@@H]2CCc2ccccn2)cn1	216335693	MZVGYCPKNXLDOG-LJQANCHMSA-N	324.472	3.530	0	50	DHAA	
COc1ccc2c(c1)[C@H](N[C@@H]1C[C@H]3CC[C@H]1O3)CCCS2	225473568	CXXADYCGWRINPC-DTZQCDIJSA-N	305.443	3.532	0	50	DHAA	
COC1(CC(=O)N[C@@H](C)c2ccc(OCC(C)C)cc2)CCC1	241774025	RMKLTWPFTXJBCD-HNNXBMFYSA-N	319.445	3.858	0	50	DHAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)c1ccc(C(F)(F)F)nc1	247754692	WKZGTDVVKXVOSS-XGFWRYKXSA-N	324.346	3.655	0	50	DHAA	
CCc1nc(CCNC(=O)Nc2cccc3c2CCC3)cs1	299788578	UWOQBIXQLGYTSD-UHFFFAOYSA-N	315.442	3.558	0	50	DHAA	
CCCCCCOc1ccc(-c2ccc(=O)n(C)n2)c(F)c1F	426465071	CPGQTKFOYUUBEW-UHFFFAOYSA-N	322.355	3.685	0	50	DHAA	
O=C(NC[C@H]1CCC[C@@H]1c1ccccc1)c1ocnc1C(F)F	606444710	VKWNLPLBDXCTDJ-CHWSQXEVSA-N	320.339	3.926	0	50	DHAA	
CC[C@@H](NC(=O)CC(C)(C)COC(C)=O)c1csc(C)c1	844101678	FKVRJVUGSPNHDA-CQSZACIVSA-N	311.447	3.603	0	50	DHAA	
C[C@@H](NC[C@@H]1c2ccccc2C(=O)N1C)c1coc2ccccc12	926766682	YTAXRGVGAFFEBC-FZKQIMNGSA-N	320.392	3.910	0	50	DHAA	
O=C(O)c1cc2ccccc2n1Cc1cccnc1C(F)(F)F	1875268374	JNLFLVFTDUQLLG-UHFFFAOYSA-N	320.270	3.802	0	50	DHAA	
COc1cccc(CNc2ccc3c(c2)nc(C)n3C)c1OC	82128	ABPPZBWHTXZLOV-UHFFFAOYSA-N	311.385	3.511	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)OCCO2	97598	AOCBOUMUKOXENN-UHFFFAOYSA-N	303.745	3.672	0	50	DHAA	
Cc1cccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)n1	481554	ZRMQWNCKTYPFMP-UHFFFAOYSA-N	314.344	3.854	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2)cc1	610719	QWJBXGCELYRJJO-LBPRGKRZSA-N	319.788	3.605	0	50	DHAA	
O=C(NCc1cccs1)c1ccc(Br)s1	1053447	PCVCLUQQQNPRCD-UHFFFAOYSA-N	302.218	3.502	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(C2CCN(CCc3ccccc3)CC2)C1	1229435	ZYDIJYHBHFHSQJ-QZTJIDSGSA-N	300.490	3.671	0	50	DHAA	
Cc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)ccc1F	2710281	HWEZRRZSNZVCFF-UHFFFAOYSA-N	301.427	3.627	0	50	DHAA	
Cc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1C	4938755	OZDLYAFZWYKAHG-UHFFFAOYSA-N	307.382	3.532	0	50	DHAA	
C[C@@H](CCc1ccc(O)cc1)N1CCN(c2ccccc2)CC1	4981325	UXBLQMNWTGOQTR-KRWDZBQOSA-N	310.441	3.536	0	50	DHAA	
Cc1ccc(-n2nc(-c3ccccc3)c3c(C)cc(=O)[nH]c32)cc1	6858112	JOKDWVVDSANAKH-UHFFFAOYSA-N	315.376	3.998	0	50	DHAA	
Cc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1C[C@@H]1CCCO1	12561370	BSTABEQNBSGNAN-HNAYVOBHSA-N	322.408	3.741	0	50	DHAA	
COc1ccc(OC)c([C@@H](C)NC(=O)c2csc(C)c2)c1	13328842	IVTXPXFXDLUJPC-LLVKDONJSA-N	305.399	3.565	0	50	DHAA	
Oc1cccc([C@@H](O)CNCc2ccc(-c3ccccc3)cc2)c1	19871825	UECKKYNEEBRMIL-NRFANRHFSA-N	319.404	3.882	0	50	DHAA	
Cc1ccc(C(C)(C)C)c(OCCCCN2CCOCC2)c1	20118031	YEZAYCRNIHBAPE-UHFFFAOYSA-N	305.462	3.784	0	50	DHAA	
Cc1nccn1CCCN1CCC2(C=Cc3ccccc32)CC1	20406537	FPDLTWWMJGKDTP-UHFFFAOYSA-N	307.441	3.642	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(c2ccc(F)cc2)=NO1	20602131	DGFLQXGTKQIEHG-HNNXBMFYSA-N	318.735	3.611	0	50	DHAA	
Cc1nc(Cl)ccc1NC(=O)N1CCC[C@@H]1c1ccccn1	96153053	UOXUEWYZUMMSNB-CQSZACIVSA-N	316.792	3.807	0	50	DHAA	
O=C(/C=C/c1cccc(O)c1)N1CCc2ccc(Cl)cc2C1	157000179	VNSGAXFSNXWDKI-QPJJXVBHSA-N	313.784	3.644	0	50	DHAA	
CC(C)c1ccc(NC(=O)N(CC2CCC2)[C@@H](C)CO)cc1	170619517	RFYAYCXLYWLTPH-AWEZNQCLSA-N	304.434	3.825	0	50	DHAA	
Cc1coc(-c2cccc(NC(=O)CNc3ccccc3)c2)n1	237926435	AGFZFAYOUFPZAC-UHFFFAOYSA-N	307.353	3.701	0	50	DHAA	
Cc1ccc2[nH]c([C@@H]3CCCN([C@H](C)c4cnccn4)C3)nc2c1	248615436	KBESNSDOKGJHPN-HUUCEWRRSA-N	321.428	3.602	0	50	DHAA	
Cc1cccc(-c2noc([C@H]3CCCN3c3nccs3)n2)c1	328587758	GZHYEXFCXCJKCS-CYBMUJFWSA-N	312.398	3.843	0	50	DHAA	
Cc1ccc(C(C)(C)CC(=O)N2CC[C@]3(CCCOC3)C2)cc1	606443432	HXFZCMNFZVATHF-HXUWFJFHSA-N	315.457	3.692	0	50	DHAA	
CC(C)C[C@]1(C)CCCN1C(=O)c1n[nH]c2c1CCCCC2	622638345	WARKCECYCPSMIR-SFHVURJKSA-N	303.450	3.719	0	50	DHAA	
CN(C(=O)[C@H]1COc2ccc(Cl)cc2C1)C1CC(C)(C)C1	622696695	WLKAPUSQTPMJOY-GFCCVEGCSA-N	307.821	3.538	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2cc(C(C)C)nn2CC)c1C	1529104439	PKCWYDBGJHYPGT-UHFFFAOYSA-N	317.437	3.502	0	50	DHAA	
C[C@H](Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1	1616037070	FKSCQOXPOSSZPR-HNNXBMFYSA-N	313.397	3.821	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccccc3Cl)C[C@H]2C1	1704279446	MNFZSIUCJMNSFC-WNKDZCFJSA-N	306.881	3.891	0	50	DHAA	
CC[C@H](Nc1cc(C(=O)N2CCCC2)ccn1)c1ccc(C)cn1	1704343162	UHXVIIOVOWVLTR-INIZCTEOSA-N	324.428	3.584	0	50	DHAA	
O=C(O)c1n[nH]c2ccc(NCc3cccc(Cl)c3)cc12	1875301448	KQKHHHQZDNRUJV-UHFFFAOYSA-N	301.733	3.527	0	50	DHAA	
CC(C)Oc1ccc2nc(-c3ccc4c(c3)OCO4)nc(O)c2c1	1875341185	JZRQKTMCYVQYBP-UHFFFAOYSA-N	324.336	3.518	0	50	DHAA	
Cc1ncccc1[C@H](C)NCc1ccc(-n2ccnc2)c(F)c1	2325855462	BKAKFQZHPDJASO-AWEZNQCLSA-N	310.376	3.566	0	50	DHAA	
Fc1ccccc1C[C@H]1CCN(Cc2cccc3nccn23)C1	2325856575	VUHBOXMFPGPSFG-OAHLLOKOSA-N	309.388	3.538	0	50	DHAA	
C[C@@H]1CC[C@H]2CN=C(NCc3c(Cl)cccc3Cl)N2C1	2325864120	HFMPWMDRKKNSKP-MNOVXSKESA-N	312.244	3.553	0	50	DHAA	
Cc1sc2ncnc(Oc3ccc4c(c3)OCO4)c2c1C	91533	POMKSWDQSFJWCG-UHFFFAOYSA-N	300.339	3.829	0	50	DHAA	
C[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@H](C)O1	279292	RODREYUVBDOVGG-IRXDYDNUSA-N	323.436	3.844	0	50	DHAA	
CC(C)Oc1c(Br)cc(C=O)cc1Br	336084	DWKUGYMUJNIUJG-UHFFFAOYSA-N	321.996	3.811	0	50	DHAA	in-vitro
COc1ccc(OC)c(NC(=O)Oc2cccc3cccnc23)c1	395385	QLTOEFHUCJSRLY-UHFFFAOYSA-N	324.336	3.863	0	50	DHAA	
CCCc1cc(C(=O)OCC)c(NC(=O)c2cccnc2)s1	1054551	PALQJJHDPSPHPM-UHFFFAOYSA-N	318.398	3.525	0	50	DHAA	
Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)C1CC1	2763317	FTASQQMHJQGMFP-UHFFFAOYSA-N	321.783	3.689	0	50	DHAA	
Nc1nc(/C=C/c2ccc(Cl)cc2)nc(-c2ccccc2O)n1	3906351	MNFWXDKWNGAYCP-JXMROGBWSA-N	324.771	3.650	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@H](C)c1ccccc1	4163566	WKCIPQCJDFHBLP-GFCCVEGCSA-N	306.365	3.536	0	50	DHAA	
CCOC(=O)c1ccc(OCC(=O)c2c[nH]c3ccccc23)cc1	4487285	DZOZKEPKLSPGMP-UHFFFAOYSA-N	323.348	3.606	0	50	DHAA	
O=C(NCc1csc(-c2ccccc2)n1)c1ccccc1F	6725726	DQGPHEBTCFCUSF-UHFFFAOYSA-N	312.369	3.879	0	50	DHAA	
CCC(=O)Nc1cc(NC(=O)c2ccccc2F)ccc1C	36567253	LFFYPKBGFCSEAY-UHFFFAOYSA-N	300.333	3.735	0	50	DHAA	
Cn1nc(C(C)(C)C)c2c1NC(=O)C[C@H]2CCc1ccccc1	65454286	LTSMKQIPXMCLRZ-CQSZACIVSA-N	311.429	3.776	0	50	DHAA	
Cc1cc(C)n(CCn2ccnc2-c2nc(C(C)C)cs2)n1	67491385	QPKMFVKNUOHVJE-UHFFFAOYSA-N	315.446	3.644	0	50	DHAA	
CC[C@@H](c1ccncc1)n1ccnc1-c1ccc(OC)cc1OC	71750828	WOSIZTJBBAFQBI-KRWDZBQOSA-N	323.396	3.962	0	50	DHAA	
Cc1cccc(N2C(=O)C[C@@H](c3c[nH]c4ccccc34)C2=O)c1	100738626	LOTSUPVTKODPSQ-HNNXBMFYSA-N	304.349	3.523	0	50	DHAA	
Cc1cc(C)c(N(C=O)C(=O)[C@H]2[C@H](C)[C@H]3C=C[C@H]2C32CC2)c(C)c1	101655228	JXZDEUZZIMNDFA-TVFCKZIOSA-N	323.436	3.950	0	50	DHAA	
CC(C(=O)N(C)Cc1nc(-c2ccccc2)c[nH]1)=C1CCCC1	131222544	DGCCOECCBKRRLG-UHFFFAOYSA-N	309.413	3.926	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCc2ccccc2[C@H]1C	131491450	IAYHEZPRLIMDSJ-IUODEOHRSA-N	311.429	3.666	0	50	DHAA	
COc1ccc(CN(C(=O)c2cccs2)c2ccncc2)cc1	151197587	PTNYWFBLAQLXNU-UHFFFAOYSA-N	324.405	3.999	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCOC3)cn2)cc1	170793688	MNXNIKHRKGHHNJ-CQSZACIVSA-N	312.369	3.547	0	50	DHAA	
C[C@H]1CCCCN1C(=O)c1c[nH]nc1-c1cc2ccccc2o1	193323993	RXLWSZGDOPAZNM-LBPRGKRZSA-N	309.369	3.838	0	50	DHAA	
CC[C@H](C(=O)NC(C)(C)c1nccs1)c1ccc(OC)cc1	195266704	INGQDQOUXROQJY-AWEZNQCLSA-N	318.442	3.697	0	50	DHAA	
O=C(c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)n1cncn1	196101367	ZHIOHBGTGCHEBB-MRXNPFEDSA-N	311.772	3.598	0	50	DHAA	
CNC(=O)c1cccc(CCN[C@@H](c2cccs2)C(C)C)c1	225544352	OLRXRSHNYSLRHA-QGZVFWFLSA-N	316.470	3.637	0	50	DHAA	
Cc1nc(C[C@@H]2CCCN(Cc3ccc([C@H]4C[C@H]4C)o3)C2)no1	245557445	JZLDBZJEIAQDEB-INWMFGNUSA-N	315.417	3.549	0	50	DHAA	
Cc1cc(O)nc2cc(NC(=O)CCn3c(C)ccc3C)ccc12	253623921	SZIHNZYOJINYKI-UHFFFAOYSA-N	323.396	3.696	0	50	DHAA	
C1=C(c2ccccc2)C[C@H]2CC[C@H]1N2Cc1cn2cccnc2n1	281946168	FHQNYBZQDKPCAS-RTBURBONSA-N	316.408	3.550	0	50	DHAA	
O=C(Nc1cccc2ncccc12)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	299797839	OOUGDDGMJHJHSM-SDSIWUNFSA-N	307.397	3.745	0	50	DHAA	
Cc1cc(C)c(C(=O)O)cc1NC(=O)CCc1ccc(F)cc1	471989147	RMPWINMVEYHXHL-UHFFFAOYSA-N	315.344	3.712	0	50	DHAA	
Cc1cc(NC(=O)Nc2cccc3c2CCO3)cnc1C(F)F	934593976	ZPZGONLUCNHGFQ-UHFFFAOYSA-N	319.311	3.907	0	50	DHAA	
CC(C)NC1CCN([C@H]2CCCc3c(Cl)ccnc32)CC1	952883126	WWSDVYKLXFXORW-INIZCTEOSA-N	307.869	3.575	0	50	DHAA	
CN(Cc1cnn2cccnc12)C[C@@]1(c2ccccc2)CC1(C)C	952984448	LBTZLKLPPXORAN-HXUWFJFHSA-N	320.440	3.529	0	50	DHAA	
COc1ccc(CN(C)C(=O)c2ccc(C)c(O)c2)cc1Cl	1451644912	XKQVAGGKFDUADW-UHFFFAOYSA-N	319.788	3.635	0	50	DHAA	
COC(=O)c1sc2ncccc2c1NCCc1ccccc1	1857777597	OQVYFYLZEFBMQY-UHFFFAOYSA-N	312.394	3.738	0	50	DHAA	
COc1ccc(CSc2nnc(-c3ccccc3)n2C)cc1	67980	NPABVKBKBFUMHA-UHFFFAOYSA-N	311.410	3.783	0	50	DHAA	
Cc1ccc(NC(=O)COc2ccccc2Br)cc1	141177	OWLHKTLBOJQGMZ-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1	279945	JTSGVZMORIENSD-UHFFFAOYSA-N	320.396	3.518	0	50	DHAA	
CCOc1ccc(C(=O)NC(=S)Nc2cccc(C)c2)cc1	452850	UYQFNIZWMYOWAY-UHFFFAOYSA-N	314.410	3.521	0	50	DHAA	
Cc1noc(C)c1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2	5443865	OUMFGHOHCXVQHD-IHWZXDPASA-N	302.418	3.626	0	50	DHAA	
CSc1cccc(NC(=O)Cn2c(C)nc3ccccc32)c1	6649044	ZKQLQUGPBCMECX-UHFFFAOYSA-N	311.410	3.705	0	50	DHAA	
Cc1c2c(cc3c4c(c(=O)oc13)CCCC4)[C@H](O)CC(C)(C)O2	8879318	BRGFMNKRRCZOMB-OAHLLOKOSA-N	314.381	3.575	0	50	DHAA	biogenic
Cc1ccc(-c2n[nH]cc2CNCC[C@H]2CCCCO2)cc1C	11818883	LTBNPQGZKXSUOZ-GOSISDBHSA-N	313.445	3.742	0	50	DHAA	
Fc1ccc([C@H]2CCCCN2Cc2nc(CC3CC3)no2)cc1	13594441	PGOFEELMHBRVSD-MRXNPFEDSA-N	315.392	3.888	0	50	DHAA	
CCCCNC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C	17052826	MNPPMKUYMAYVNZ-UHFFFAOYSA-N	314.433	3.778	0	50	DHAA	
COc1ccc(N2C(=O)[C@H]3CC(C)=C(C)C[C@@H]3C2=O)cc1Cl	18149151	HMLSCJHCBZUVBP-STQMWFEESA-N	319.788	3.584	0	50	DHAA	
CCC[C@H](Nc1cc(C)nc(-c2cccnc2)n1)c1nccn1C	65381611	KURLFGMNQMRRBA-HNNXBMFYSA-N	322.416	3.534	0	50	DHAA	
C[C@H](CCN1CCCN(C(=O)C2CCC2)CC1)c1ccccc1	65394448	PJNJIJJURXAKDB-QGZVFWFLSA-N	314.473	3.515	0	50	DHAA	
COc1cc(C)sc1C(=O)N1CCCC[C@H]1c1ccccn1	72475086	JEHNLNJUUDNMKN-AWEZNQCLSA-N	316.426	3.828	0	50	DHAA	
O=C(c1ccc(CO)cc1)N1CCCC[C@@H]1CCc1ccccc1	77375018	YPOOXVGCJWNROP-HXUWFJFHSA-N	323.436	3.806	0	50	DHAA	
COc1ccc(-c2ccc3cc[nH]c(=O)c3c2)c2cccnc12	118222390	BTBIQYFGXFLHSH-UHFFFAOYSA-N	302.333	3.752	0	50	DHAA	
Cn1c(CN2CCCC[C@@H]3CCCC[C@@H]32)nnc1C1CCC1	225573369	IZBGVAMXFZTFDB-HOCLYGCPSA-N	302.466	3.627	0	50	DHAA	
Cc1cc(F)ccc1NS(=O)(=O)Cc1ccc(Cl)cc1	252498388	RAVLUEQKQBVBHV-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
c1cc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)c2cc[nH]c2c1	299739065	JZVIZLCCCISLPU-MRXNPFEDSA-N	320.440	3.690	0	50	DHAA	
CCC[C@@H](NC(=O)c1c(F)ccc(C)c1Cl)c1nccn1C	299800175	WVPSOYMENNTTDR-GFCCVEGCSA-N	323.799	3.792	0	50	DHAA	
Cc1nc(N[C@@H]2CCCc3sc(Cl)cc32)cc2nncn12	334048316	QTUFAJDAJFTHGN-SNVBAGLBSA-N	319.821	3.637	0	50	DHAA	
Cc1ncccc1CN1CCC[C@@H](Cn2cnc3ccccc32)C1	639592155	MEIZJVQGGWEVMB-QGZVFWFLSA-N	320.440	3.652	0	50	DHAA	
c1ccc(-c2ccc(-c3noc([C@@H]4C[C@H]5CC[C@H]4O5)n3)cn2)cc1	647410392	FFHLIVNFDUGLMY-BFYDXBDKSA-N	319.364	3.834	0	50	DHAA	
C[C@@H](c1ccc(-c2cncc(C(F)F)c2)cc1)S(C)(=O)=O	665215725	BLWPQTRHBBUKNJ-JTQLQIEISA-N	311.353	3.792	0	50	DHAA	
CCc1nnc([C@H]2CCCN(C(=O)C=C3CCCCC3)[C@H]2C)o1	952852793	SRIGOITZFHVARV-ZFWWWQNUSA-N	317.433	3.617	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)c1c(C)noc1C	952869120	DEHWCSNJCRQSTP-UHFFFAOYSA-N	308.765	3.986	0	50	DHAA	
COc1ccccc1-n1cnc2cc(Br)ccc21	953043940	ZYMNAAMIFKRGSK-UHFFFAOYSA-N	303.159	3.797	0	50	DHAA	
C[C@@H]1CCN(c2nnc(-c3cc4ccccc4o3)n2C)[C@H](C)C1	2325850640	DDIZHNLMLFYURO-CHWSQXEVSA-N	310.401	3.853	0	50	DHAA	
Cc1ccc2ccccc2c1CN1CCC[C@]12CCCN(C)C2=O	2356150058	JROJDSBQUDAION-NRFANRHFSA-N	322.452	3.735	0	50	DHAA	
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1	93632	INROLGHIJIKUOA-UHFFFAOYSA-N	320.344	3.543	0	50	DHAA	
Cc1cc(OCCn2cnc3ccccc3c2=O)ccc1C(C)C	311995	WOXIQCBCOUIECV-UHFFFAOYSA-N	322.408	3.907	0	50	DHAA	
CCCN1C(=O)O[C@](C)(CC(C)(C)c2ccccc2)[C@@]1(C)O	1430564	JUCUOVDLCTWYDP-QZTJIDSGSA-N	305.418	3.684	0	50	DHAA	
COc1ccc(OC)c(CNC2C3CC4CC(C3)CC2C4)c1	4685502	ITWXVUBECBLMQA-UHFFFAOYSA-N	301.430	3.618	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@H](O)CN1[C@@H](C)CCC[C@H]1C	5049977	OUWLRPBCDXCDNQ-IJEWVQPXSA-N	311.853	3.651	0	50	DHAA	
CC(=O)Oc1ccccc1-c1nc(/C=C/c2ccccc2)no1	6697590	GRNCXNRZFSVULZ-VAWYXSNFSA-N	306.321	3.832	0	50	DHAA	
Cc1ccccc1N1CCN([C@@H]2CCc3ccccc3C2)CC1	23282301	JRFFUAKPYKWFKB-HXUWFJFHSA-N	306.453	3.675	0	50	DHAA	
O=c1cc(-c2ccccc2)[nH]c2cc(Br)ccc12	32099895	XRLIQZUPQOFEHG-UHFFFAOYSA-N	300.155	3.958	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccccc1	44935474	AKADPJAEOQUJID-LJQANCHMSA-N	319.408	3.813	0	50	DHAA	
O=C(Nc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1	55087832	NGMMORSXNOMQCE-JXMROGBWSA-N	321.424	3.550	0	50	DHAA	
Cc1nn(C)cc1C(=O)N(Cc1cccc(Cl)c1)CC(C)C	55154663	RNGVANNQEVHUFN-UHFFFAOYSA-N	319.836	3.680	0	50	DHAA	
CC[C@@H](Cn1ccnc1)NC(=O)c1sc2ccccc2c1C	67773456	VVKOSIDGSLXJAT-ZDUSSCGKSA-N	313.426	3.615	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@H](CCc2ccccc2F)C1	71575424	CBDJUJGPGGYGRA-CQSZACIVSA-N	300.377	3.639	0	50	DHAA	
CC(C)c1ccnc(N2CCC[C@H](C(=O)c3ccccc3)C2)n1	91504470	OJCAGJCYYNJPHO-INIZCTEOSA-N	309.413	3.699	0	50	DHAA	
O=C(C[C@H]1CCc2ccccc21)NCCc1c[nH]c2ccccc12	91664320	RHZSZPZYBQEEJG-MRXNPFEDSA-N	318.420	3.947	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]21	100047758	HWKMTFPOJYQIGK-KNCCTNLNSA-N	307.393	3.561	0	50	DHAA	
c1ccc(CN(Cc2coc(-c3cccs3)n2)C2CC2)nc1	181398571	VUGRYARWHGWXEM-UHFFFAOYSA-N	311.410	3.963	0	50	DHAA	
NC(=O)/C=C/c1cccc(OCc2cccc3ccccc23)c1	216897174	FWPKTEWTEDWBAM-VAWYXSNFSA-N	303.361	3.917	0	50	DHAA	
CSCc1nc(CCNC(=O)c2cc(C)ccc2C)cs1	220375641	UPSIDBGKVYOTIT-UHFFFAOYSA-N	320.483	3.595	0	50	DHAA	
CCS[C@H](C)c1noc([C@H]2CCC(=O)c3ccccc32)n1	290220237	ZMCPDGYWHCTQME-MFKMUULPSA-N	302.399	3.992	0	50	DHAA	
CS[C@H]1CCN([C@@H](C)c2nc(-c3ccccc3C)no2)C1	296435308	VQZGYOVJKDKTLL-STQMWFEESA-N	303.431	3.543	0	50	DHAA	
CC[C@H]1CN(Cc2cccnc2)Cc2ccc(Cl)cc2O1	299787879	SQSQLWLYSJGGQS-INIZCTEOSA-N	302.805	3.908	0	50	DHAA	
CC1(C)CCc2ccccc2[C@@H](Nc2nnc(C(F)F)o2)C1	330362446	ZNWCMWUTXLDTCA-LBPRGKRZSA-N	307.344	4.523	0	50	DHAA	
CCO[C@H](C)CN(C)C(=O)c1ccc(-c2ccc(F)cc2)cc1	426361856	XOFRRQFZXXKPEV-CQSZACIVSA-N	315.388	3.990	0	50	DHAA	
CC(C)CCNC(=O)N(Cc1cccnc1)Cc1ccsc1	426715836	HNKATJYTGPTNSA-UHFFFAOYSA-N	317.458	3.901	0	50	DHAA	
CCCn1c(C)nc2cc(NC(=O)c3ccncc3F)ccc21	823026478	HIUAUGGMCXHSTM-UHFFFAOYSA-N	312.348	3.541	0	50	DHAA	
Cc1nc(C(=O)NCC2(c3ccc(Cl)cc3)CC2)cs1	952987068	IYWLKPHHWGFCJF-UHFFFAOYSA-N	306.818	3.567	0	50	DHAA	
Cc1nc2ncnn2c(Nc2ccc3c(c2)CCCCC3)c1C	1472822450	RTBJXOYXQDEXNT-UHFFFAOYSA-N	307.401	3.754	0	50	DHAA	
COc1ccc(CN(C)CCCOc2ccc(Cl)cc2)cn1	1506417988	NDXIMLJSOSROLH-UHFFFAOYSA-N	320.820	3.645	0	50	DHAA	
CCCn1nc([C@@H]2CCOC2)nc1-c1scc2c1CCCC2	1857674725	VSCIUTIFUAYDEW-GFCCVEGCSA-N	317.458	3.799	0	50	DHAA	
CCCC[C@@H]1CN(c2noc(C3CCC3)n2)C[C@H](C2CC2)O1	1857738176	VLYVPEIHHBVZJO-HUUCEWRRSA-N	305.422	3.511	0	50	DHAA	
CC(C)n1cc(CN(C=O)[C@@H](C)c2cccc(Cl)c2)cn1	1875325827	UYLNDVVSKTWCPM-ZDUSSCGKSA-N	305.809	3.837	0	50	DHAA	
CC1(C)CCC[C@@H]([C@@](C)(O)CNCc2ccc3n[nH]cc3c2)C1	2325839257	NKTVRJWPAQHVNM-APWZRJJASA-N	315.461	3.620	0	50	DHAA	
COC(=O)Nc1ccc(Nc2nccc(C(C)(F)F)n2)cc1	2325853797	BVXSQTCTQGNXKB-UHFFFAOYSA-N	308.288	3.510	0	50	DHAA	
O=C(O[C@H]1CCC=C1Br)c1cncc2ccccc12	2325854941	AQIFBGPGJXIKCP-AWEZNQCLSA-N	318.170	3.833	0	50	DHAA	
COc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1	12097	ZAWKTTWMHRNZKR-UHFFFAOYSA-N	310.349	3.997	0	50	DHAA	biogenic
O=C1C[C@@H](c2ccco2)Cc2nc(NCc3ccccc3)ncc21	118832	NRIUSNXTNZPUTG-AWEZNQCLSA-N	319.364	3.594	0	50	DHAA	
CCOc1ccc(CN2CCC(N3CCC[C@@H](C)C3)CC2)cc1	316889	YTKFWXBFVGRGTA-QGZVFWFLSA-N	316.489	3.782	0	50	DHAA	
CCc1cc(=O)oc2c(C)c(OC(=O)c3cccs3)ccc12	316951	DETXZHMTQMTOSG-UHFFFAOYSA-N	314.362	3.945	0	50	DHAA	
Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21	322119	HAGWUMJBQWVCMB-UHFFFAOYSA-N	306.394	3.809	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1cccc(Cl)c1Cl	399094	YVJLYTBSRNFNJA-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)c(C)c1	442965	ZQTBQELLTPFCJZ-PKNBQFBNSA-N	310.422	3.830	0	50	DHAA	
Cc1ccc(CC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	465572	MBYBNQOSAZGEHX-UHFFFAOYSA-N	322.452	3.503	0	50	DHAA	
Cc1nc2nc(NCc3ccccc3Cl)nn2c(C)c1Cl	2435663	NESUJSJHEIIMKB-UHFFFAOYSA-N	322.199	3.660	0	50	DHAA	
CCCCSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2	2602844	NKDGPWUFNDMHEA-JTQLQIEISA-N	302.403	3.581	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2cccc3ccc(C)nc23)cc1	4870368	XYZUZQWWCAQKNR-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
c1ccc(COc2cccc(CNCc3ccncc3)c2)cc1	6701885	QUBMTWSTHZWJAE-UHFFFAOYSA-N	304.393	3.950	0	50	DHAA	
c1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)nc1	19364158	JLESOVZRBCTUGW-UHFFFAOYSA-N	317.436	3.553	0	50	DHAA	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O	22056459	JLVTVCRXFMLUIF-UHFFFAOYSA-N	319.723	3.880	0	50	DHAA	in-vitro
CCOc1ccccc1CN(Cc1ccc2nonc2c1)C1CC1	55569024	HBWNVKNIKGGQME-UHFFFAOYSA-N	323.396	3.786	0	50	DHAA	
COc1ccc(NC(=O)c2cccc(Oc3ncccn3)c2)cc1	72442331	JKOIZOLKYJFIRF-UHFFFAOYSA-N	321.336	3.530	0	50	DHAA	
CCCc1cc(C(=O)N(C)[C@@H](C)c2cc3ccccc3[nH]2)n(C)n1	77323241	KUNDSDMNGUKZMX-ZDUSSCGKSA-N	324.428	3.687	0	50	DHAA	
CCCOC[C@H]1CCN(C(=O)CCCc2ccc(Cl)cc2)C1	77538119	RWKGQHQVZAIFFE-INIZCTEOSA-N	323.864	3.938	0	50	DHAA	
CN(Cc1c[nH]nc1-c1cccc(F)c1)C1CCSCC1	97636455	KDNCUIHBNGRRSK-UHFFFAOYSA-N	305.422	3.543	0	50	DHAA	
Cc1cnccc1NC(=O)N[C@H](c1ccccc1)c1nccs1	121819862	MHEKILNVITZRLA-OAHLLOKOSA-N	324.409	3.758	0	50	DHAA	
Cc1nc2ncnn2c(NCCc2ccc(C(C)(C)C)cc2)c1C	170637089	QCCSDVRMABUHJH-UHFFFAOYSA-N	323.444	3.693	0	50	DHAA	
CC[C@H](NC(=O)c1cc2ccccc2cn1)c1cc(C)ccn1	219940271	ZIHHBPYPEWFPJQ-INIZCTEOSA-N	305.381	3.819	0	50	DHAA	
CCC(CC)C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O	221032541	KSTJLTJITQNUBD-KGLIPLIRSA-N	313.438	3.913	0	50	DHAA	
CCCC[C@@H](c1cccnc1)n1cnc2c(F)cccc2c1=O	584891295	HEEUBBMOBHYFLQ-INIZCTEOSA-N	311.360	3.710	0	50	DHAA	
Cc1ccc(N2CCC(N3CCC[C@@H](c4ncc[nH]4)C3)CC2)cc1	670454633	OCYYEOPNMQSOJC-QGZVFWFLSA-N	324.472	3.567	0	50	DHAA	
COc1c(Cl)cccc1-c1noc(-c2conc2C2CC2)n1	904184402	DEHATMLAEOZYBJ-UHFFFAOYSA-N	317.732	3.931	0	50	DHAA	
CC[C@@H]1C=CCN1C(=O)c1cc(Cl)c(OC)c(Cl)c1	952970923	XFKOUHLXXKRADZ-SNVBAGLBSA-N	300.185	3.793	0	50	DHAA	
C[C@@H](NCc1ccc(-c2cccc(Cl)c2)o1)c1nncn1C	952972010	AMTFHRVJCBTBFH-LLVKDONJSA-N	316.792	3.579	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)Cc1ccc(Cl)cc1)C2	1704335959	JGNDIYLYKNQLTG-SJLPKXTDSA-N	321.848	3.690	0	50	DHAA	
Cc1cnc(Nc2cccc(OC[C@H]3C[N@@]3CC3CC3)c2)s1	1875385058	LVIPNCQKCPVUGV-FOIQADDNSA-N	315.442	3.668	0	50	DHAA	
CC[C@@H](CNCc1cc(O)c(OC)cc1C)CC(F)(F)F	2325773930	AUWNIWTXCQIHQQ-LLVKDONJSA-N	305.340	3.777	0	50	DHAA	
Cc1cc2cc(CN[C@@H](C)c3ccc(N(C)C)nc3)ccc2[nH]1	2325803659	SZNMPOMGWGXBRE-AWEZNQCLSA-N	308.429	3.788	0	50	DHAA	
C[C@@H](NCc1ccc2[nH]ccc2c1)c1ncn(-c2ccccc2)n1	2325858322	IJYVSJZKCZORPM-CQSZACIVSA-N	317.396	3.599	0	50	DHAA	
CN(Cc1ncc(-c2ccccc2)[nH]1)Cc1c[nH]c2cnccc12	2325859928	QCVLGWXCMNDZJL-UHFFFAOYSA-N	317.396	3.585	0	50	DHAA	
CCN(c1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C	272557	NTVLJMUQOPZFHX-UHFFFAOYSA-N	303.427	3.827	0	50	DHAA	
Brc1csc(CNc2ccc3[nH]ncc3c2)c1	280318	ISJQNDWQBLLMOR-UHFFFAOYSA-N	308.204	3.999	0	50	DHAA	
Cc1nc(NC(=O)c2cccc(Br)c2)sc1C	291580	LCEYJVFCOKPDGO-UHFFFAOYSA-N	311.204	3.775	0	50	DHAA	
CCSc1nnc(NC(=O)[C@@H](CC)c2ccccc2)s1	368567	PNTZNZGIKWFGLZ-NSHDSACASA-N	307.444	3.782	0	50	DHAA	
C[C@H](NC[C@@H](O)COCc1ccc(Cl)cc1)c1ccccc1	2686920	MEFYHBGGTGOIRY-KBXCAEBGSA-N	319.832	3.568	0	50	DHAA	
CCOc1ccc(NC(=O)c2cnc(-c3ccccc3)nc2)cc1	2875285	YXBAUCCTOABMEW-UHFFFAOYSA-N	319.364	3.795	0	50	DHAA	
COc1ccccc1CC(=O)Nc1ccc(Br)cc1	2933467	QDGNNGWQBOUGSF-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	
CSc1nsc(NC(=O)OCc2ccc(Cl)cc2)n1	4512271	YVGHYTNGNSVZKV-UHFFFAOYSA-N	315.807	3.662	0	50	DHAA	
c1ccc(N(Cc2ccco2)Cn2nnc3ccccc32)cc1	5331747	UZLWYIXHCJWXPP-UHFFFAOYSA-N	304.353	3.689	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)NCc1ccncc1	5799809	BVEVSICJVCHPOK-UHFFFAOYSA-N	316.404	3.920	0	50	DHAA	
C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1	7401159	CXQSNMPZVJAPIR-NSHDSACASA-N	304.415	3.847	0	50	DHAA	
NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1	22048622	UKOHFWNBTUJMMN-UHFFFAOYSA-N	309.348	3.562	0	50	DHAA	in-vitro
O=C1C[C@@H](c2ccccc2)c2ncn(-c3ccc(Cl)cc3)c2N1	36366971	FVMGIJPWOHLAGW-HNNXBMFYSA-N	323.783	4.000	0	50	DHAA	
Cc1cc(C(=O)NCc2ccccc2)ccc1Br	38536969	HTUDBCRKTUDBSQ-UHFFFAOYSA-N	304.187	3.688	0	50	DHAA	in-vitro
Cc1ccc2nc([C@@H]3CCCN3Cc3scnc3C)[nH]c2c1	72165589	XMDCHRQHFOFTQK-HNNXBMFYSA-N	312.442	3.973	0	50	DHAA	
CC(C)c1cc(NCc2cccc3[nH]ccc23)n2nccc2n1	72469375	OIMOSQPWMYLHFG-UHFFFAOYSA-N	305.385	3.946	0	50	DHAA	
Cc1cc(N2CCC[C@@H](Cn3ccnc3)C2)c2ccccc2n1	77378297	KZXUUKOYNGVJSF-INIZCTEOSA-N	306.413	3.656	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)c2cccc3cc(C)oc23)C1	97572348	PPAWZCKXDJIRMK-ZDUSSCGKSA-N	303.427	3.956	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O	101458672	WIGFLPLDFXLMGI-SDADXPQNSA-N	315.413	3.804	0	50	DHAA	
CN(Cc1ccc(F)c(F)c1)C(=O)c1c(F)ccc(F)c1F	119101097	ZGYGHHBXVOREER-UHFFFAOYSA-N	315.241	3.654	0	50	DHAA	
COCCCCC(=O)Nc1nc2ccccc2n1-c1ccccc1	121204165	COXAOPZKHOPLAM-UHFFFAOYSA-N	323.396	3.781	0	50	DHAA	
C[C@@H]1CCCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1	170623134	GGKVXEHVVMTJGZ-OAHLLOKOSA-N	313.445	3.932	0	50	DHAA	
CC(C)c1nnc([C@H](C)NC(=O)c2scc3c2CCCC3)o1	216118472	STQISXLCDRKMEM-JTQLQIEISA-N	319.430	3.624	0	50	DHAA	
Fc1cc(Br)c(OC(F)F)c(Br)c1	263622909	BXZWNZURMLKBCS-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
COc1ccc2c(c1F)CC[C@@H]2Nc1ccc2c(c1)ncn2C	343798470	PJBUXUZVOPEDOC-AWEZNQCLSA-N	311.360	3.820	0	50	DHAA	
O=C(c1ccc(-c2cccs2)o1)N1CC[C@H](O)CC12CCC2	422026846	UMSBCJXQWXZNEO-LBPRGKRZSA-N	317.410	3.528	0	50	DHAA	
CCc1nc(C)c(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)o1	426730420	NKGUKTJYGXAAFD-OAHLLOKOSA-N	312.413	3.811	0	50	DHAA	
O=C(Nc1cccc(CN2CCCC2)c1)[C@@H]1CCc2ccccc21	827762972	AMYLWGWRMWGCEL-HXUWFJFHSA-N	320.436	3.951	0	50	DHAA	
Cc1nc(CNc2ccc3c(c2)CCCC(=O)N3)sc1C	893374717	CPNPUSZJWYGEJB-UHFFFAOYSA-N	301.415	3.647	0	50	DHAA	
Cc1ccsc1CN[C@@H]1CCCN(Cc2cccc(O)c2)C1	952981774	IPDBCWKCKJDFDB-MRXNPFEDSA-N	316.470	3.516	0	50	DHAA	
Cc1ccccc1N1CC[C@H](CNCc2ccc(F)c(F)c2)C1	952990398	VZCLWVVBMSZETH-MRXNPFEDSA-N	316.395	3.889	0	50	DHAA	
Cc1nn(C)c(C)c1CN(CCSc1ccccc1)C1CC1	1529178854	RFHPUNNLZAWUNC-UHFFFAOYSA-N	315.486	3.794	0	50	DHAA	
CNCc1nnc(N[C@@H](C)c2ccc(-c3ccccc3)cc2)o1	1772706202	QYVDBABEXMOIFK-ZDUSSCGKSA-N	308.385	3.629	0	50	DHAA	
CC1(C)CC[C@H](N2CCC(c3nnc4n3CCCCC4)CC2)C1	1857695574	PAKPKWUEWHUFQZ-INIZCTEOSA-N	316.493	3.763	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cncc(Cl)c2)C[C@H](C2CC2)O1	1857725483	YOTVRQMPCQOHMX-HZPDHXFCSA-N	322.836	3.545	0	50	DHAA	
CC(C)[C@H]1[C@@H](c2ccccc2)CCN1C(=O)NCc1cccnc1	1875270239	YQDNZUZKIYDWSU-MOPGFXCFSA-N	323.440	3.805	0	50	DHAA	
C[C@@H](CN(C)c1ccccc1)N=c1[nH]c2ccccc2cc1F	1875329999	NXLYLNZJCDCHJO-AWEZNQCLSA-N	309.388	3.733	0	50	DHAA	
CN(Cc1cccc2ccccc12)C1=NC[C@@H](c2ccccc2)N1	2325864320	MEJWCVOEWKLHGG-FQEVSTJZSA-N	315.420	3.972	0	50	DHAA	
CCc1cccc(C)c1NC(=O)c1cc2ccccc2oc1=O	130217	LOWHCJARMXUOGE-UHFFFAOYSA-N	307.349	3.916	0	50	DHAA	
Brc1nc(-c2ccccc2)[nH]c1Br	394417	VOBXKUYQZPXWPJ-UHFFFAOYSA-N	301.969	3.602	0	50	DHAA	
O=C(Nc1nnc(-c2ccc(F)cc2Cl)s1)c1ccco1	618342	CQTHGHHOKYNGQR-UHFFFAOYSA-N	323.736	3.843	0	50	DHAA	
O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccccc2)on1	815016	MSTRTPJXEUOWLB-UHFFFAOYSA-N	314.728	3.953	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)N3CCC[C@H](C)C3)ccc12	1459382	MSBWYWCPQLRZOO-NSHDSACASA-N	316.426	3.530	0	50	DHAA	
O=C(Nc1ccccn1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl	3058362	OTHLFWDRXAXAGB-QWHCGFSZSA-N	307.180	3.608	0	50	DHAA	
Cc1nnc(SCc2c(Cl)ccc(Cl)c2Cl)n1N	4056301	QUIZCSWOBLDHCX-UHFFFAOYSA-N	323.636	3.553	0	50	DHAA	
COc1cc(CN[C@H]2CCCc3ccccc32)cc(OC)c1O	5061143	ALTQUELLKAAKGO-INIZCTEOSA-N	313.397	3.577	0	50	DHAA	
O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1CCCC2	8587325	ASRLOFYSCJVIKW-UHFFFAOYSA-N	324.808	3.734	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21CC	22065395	WWYNJERNGUHSAO-OLGWUGKESA-N	312.453	3.883	0	50	DHAA	in-man
CCOc1ccccc1CN1CCN(c2ccc(F)cc2)CC1	55543634	AUJWNMKRKOSVFW-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
Oc1ccc(C[C@@H](c2ccccc2)c2nc(C3CC3)n[nH]2)cc1	65383143	UCVFQJUZBLPGDI-KRWDZBQOSA-N	305.381	3.762	0	50	DHAA	
Oc1cccc(-c2nccn2CCn2ccc3ccccc32)c1	71745479	JKSXFLNZFJBMKB-UHFFFAOYSA-N	303.365	3.911	0	50	DHAA	
CC1(C)C[C@]1(C(=O)N1CC(c2cccnc2)C1)c1ccccc1F	72143730	DLBHEXQLKNMZTF-HXUWFJFHSA-N	324.399	3.514	0	50	DHAA	
Cc1cccc([C@H]2CCCN(C(=O)c3csc(C)n3)C2)c1	77357506	XTVQJZKMQVTFAY-HNNXBMFYSA-N	300.427	3.780	0	50	DHAA	
Cc1cc(CN(C)C(=O)[C@H](C)Oc2ccc3ccccc3c2)on1	91907860	RGAHVBJZJMXVQC-AWEZNQCLSA-N	324.380	3.562	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)c2ccc3ccn(C)c3c2)C2CC2)c1	95501442	VMPSVDVNZKQAMP-IBGZPJMESA-N	319.408	3.763	0	50	DHAA	
CN(CCC[C@@H]1CCCO1)C(=O)Nc1cccc2c1CCCC2	95519802	ZIUIDYLCKJUAPS-MRXNPFEDSA-N	316.445	3.988	0	50	DHAA	
CCO[C@@H](C)c1ccc(-c2ccc(-n3cnnc3)nc2C)cc1	96161407	PEKWEYAFQINLHI-AWEZNQCLSA-N	308.385	3.735	0	50	DHAA	
Fc1cccc(C2(CN[C@@H](c3ccccc3)c3ncc[nH]3)CC2)c1	127237397	NWTIVJMJQVFBGS-SFHVURJKSA-N	321.399	3.960	0	50	DHAA	
Cc1cc(NC(=O)Nc2ccc(Cc3ccncc3)cc2)on1	171142068	XSWBYFYLFGGSTQ-UHFFFAOYSA-N	308.341	3.613	0	50	DHAA	
CC(=O)N[C@H]1CCCN(Cc2ccc(C3CCCCC3)s2)C1	215050518	MMXHYTVBFWJWAL-INIZCTEOSA-N	320.502	3.896	0	50	DHAA	
C[C@@H](Cc1cnccn1)NC(=O)c1ccccc1-c1ccccc1	219734621	RSLXHAMWNSMISA-HNNXBMFYSA-N	317.392	3.505	0	50	DHAA	
O=C(Cc1ccccn1)NC[C@@H](c1ccccc1)C1CCCC1	222625295	RNLOETSJZFYGLD-IBGZPJMESA-N	308.425	3.714	0	50	DHAA	
CC(=O)c1c[nH]c(C(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)c1	225705792	IMSAYKYJVIDFBY-QZTJIDSGSA-N	320.392	3.678	0	50	DHAA	
CCCOc1ccc(NC(=O)c2cnc(O)c3ccccc23)cc1	253536804	AKROKDWVMFXCNH-UHFFFAOYSA-N	322.364	3.982	0	50	DHAA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2CO	257345872	LZQLIEBYTFBACW-KOGWCRERSA-N	304.474	3.919	0	50	DHAA	
CCC1(O)CCN(C(=O)C[C@@H](c2ccccc2)C(C)C)CC1	266196838	VKZTYWKAGFNWSK-QGZVFWFLSA-N	303.446	3.580	0	50	DHAA	
Clc1ccccc1[C@H]1CN(c2nc3ccccc3[nH]2)CCO1	301880523	LSLULQVBNQDBNX-MRXNPFEDSA-N	313.788	3.794	0	50	DHAA	
C[C@@H](Nc1ccc(F)c(Cl)c1)c1cccc(-n2cnnn2)c1	314054998	HVFQQJUHVZCCBN-SNVBAGLBSA-N	317.755	3.628	0	50	DHAA	
CCc1nn2c(-c3ccccc3)c(N)nnc2c1-c1ccccc1	334160683	JSUDRZKLSAHIBY-UHFFFAOYSA-N	315.380	3.603	0	50	DHAA	
Cc1nnc(CN2CCC[C@@H]2C[C@H]2CCCc3ccccc32)n1C	365227479	KPSMYOSQEMLFLB-QZTJIDSGSA-N	324.472	3.598	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)c2cc3c([nH]2)CCOC3)CC12CCCCC2	458163359	CFQAFYJVSSQZBG-KRWDZBQOSA-N	316.445	3.518	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(-c3nn[nH]n3)cc2)cc1)N1CCCC1	534586319	LWDIMWQTZJNWAS-CQSZACIVSA-N	319.412	3.691	0	50	DHAA	
CO[C@@H](C(=O)Nc1cncc(C)c1)c1ccccc1C(F)(F)F	934278236	VVFWOTADLFWFPB-CQSZACIVSA-N	324.302	3.735	0	50	DHAA	
CC1(C)[C@H]2CC=C(CN3CCC(c4ccnc(O)c4)CC3)[C@@H]1C2	1772811016	QWQIRUCMAJLPTE-ROUUACIJSA-N	312.457	3.959	0	50	DHAA	
Cc1sc2ccccc2c1C(=O)NCCc1cscn1	1857725362	SJDCAGWTFULRAD-UHFFFAOYSA-N	302.424	3.639	0	50	DHAA	
CC(C)c1ccc(C(=O)NC[C@@H]2CCC[C@H](C3CC3)O2)c(O)c1	1875357781	WLXKOQOJIYKHBG-MAUKXSAKSA-N	317.429	3.593	0	50	DHAA	
CCC[C@@H](CCO)CNC(=O)c1c(Cl)ccc2ccoc12	2325771195	BNOTXQOOURYUEX-NSHDSACASA-N	309.793	3.615	0	50	DHAA	
CC1(C)C(=O)O[C@@H](c2ccccc2F)C2(CCCCC2)C1=O	35151	YVXUIKUJMUUYFV-AWEZNQCLSA-N	304.361	3.969	0	50	DHAA	
COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1OC	145298	DKLQQQPOKCUVMK-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)cc2)c1	364439	WGQAUGTUULGFNP-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
COc1ccccc1NC(=O)COc1c(C)cc(C)cc1Cl	373695	BEFYNGCSAHRVLP-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCc1ccccn1	475768	JLYIVPNQEMHZGW-FNORWQNLSA-N	307.180	3.718	0	50	DHAA	
O=C(Nc1ccccc1OC(F)F)C(Cl)(Cl)Cl	557740	SGSGWOUSGKPHCU-UHFFFAOYSA-N	304.507	3.597	0	50	DHAA	
S=C(NCCC(c1ccccc1)c1ccccc1)NC1CC1	613295	AXBJKSNHBMVUMM-UHFFFAOYSA-N	310.466	3.835	0	50	DHAA	
O=C(CSc1nc2ccccc2o1)Nc1ccc(F)cc1F	3618889	LSJNXXHVUQBAQA-UHFFFAOYSA-N	320.320	3.837	0	50	DHAA	
COc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cn1	4414669	LBVKMHJRJJQUPM-UHFFFAOYSA-N	300.402	3.635	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(Cl)c(Cl)c1	8699148	UMIXQOHZODWWEI-JTQLQIEISA-N	320.172	3.644	0	50	DHAA	in-vitro
CC(C)Cc1nc2sc3c(=O)[nH]cnc3c2c2c1CCCC2	9692015	GLAAZSBYWFYYGF-UHFFFAOYSA-N	313.426	3.610	0	50	DHAA	
O=C(c1ccoc1)N1CCC[C@H](CCc2cccc(F)c2)C1	12073866	DPEGZCGFDSHGKD-OAHLLOKOSA-N	301.361	3.904	0	50	DHAA	
O=C(Nc1ccccc1F)c1ccc(OC[C@@H]2CCCO2)cc1	13619268	AIEMOPKVUCQUGG-HNNXBMFYSA-N	315.344	3.636	0	50	DHAA	
Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1C1CCCCC1	15723433	RGRBDZYQLCKZEX-ZROIWOOFSA-N	304.415	3.934	0	50	DHAA	
Fc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1	19781847	DGLNEKKQTPYEJE-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
O=C1c2ccccc2C(=C2SC=CS2)c2nsnc21	43214954	IZRCUGHMUFCKJD-UHFFFAOYSA-N	302.405	3.751	0	50	DHAA	
C[C@@H](c1cccs1)n1ccnc1-c1cnc(N(C)C)s1	71755312	QNKLWNZCQUNFEG-JTQLQIEISA-N	304.444	3.743	0	50	DHAA	
Cc1ccoc1C(=O)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1	72478177	SJYQEZBHWFNSBG-CQSZACIVSA-N	313.332	3.581	0	50	DHAA	
CCn1nc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1C	77438335	HXUBCHZOSHEHBQ-KRWDZBQOSA-N	315.392	3.718	0	50	DHAA	
CCCOc1ccccc1C(=O)Nc1cc(C)nn1CCC	144165737	OECIOOPGUJNWJD-UHFFFAOYSA-N	301.390	3.643	0	50	DHAA	
C[C@@H](OCCc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C	170604736	LFBKZEJEPLKYQT-HZPDHXFCSA-N	309.409	3.612	0	50	DHAA	
CCN(Cc1nnc(-c2cccs2)o1)c1cccc(O)c1	170608655	MJKPHXGGUBUNGF-UHFFFAOYSA-N	301.371	3.530	0	50	DHAA	
Cc1[nH]c2c(C(=O)N[C@H](C)c3cccc(O)c3)cccc2c1C	171307005	OMYRUMBRHZEYTH-CYBMUJFWSA-N	308.381	3.981	0	50	DHAA	
COC(=O)Cc1cccc(C(=O)Nc2ccccc2C(C)C)c1	189440750	TUPSFMYBTIWKSW-UHFFFAOYSA-N	311.381	3.778	0	50	DHAA	
O=C(NCC(F)(F)F)c1ccc(NCc2ccsc2)cc1	195110023	UNADCTNGHNVSAF-UHFFFAOYSA-N	314.332	3.652	0	50	DHAA	
O=C1Nc2ccccc2O[C@@H]1c1ccc(Br)cc1	196238794	OHYNLCGPSKYOLI-CYBMUJFWSA-N	304.143	3.521	0	50	DHAA	
O=C(Nc1nc2ccccc2[nH]1)[C@@H]1C[C@H]1c1ccc(Cl)cc1	219861150	GYTBUVZOJIISFH-QWHCGFSZSA-N	311.772	3.959	0	50	DHAA	
CC[C@H](NC(=O)c1cc2ccccc2n1C)c1cc(C)ccn1	220508943	CXGQCXOJJXESBJ-HNNXBMFYSA-N	307.397	3.763	0	50	DHAA	
Cc1nc2ccccc2c(C)c1C(=O)N[C@H](C)c1nccs1	241588439	PDDZMABVBVGAHW-GFCCVEGCSA-N	311.410	3.799	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2)[C@@H](C)N1C(=O)NCc1cccnc1	297283652	CFXOQVQIJBYGQG-IIDMSEBBSA-N	309.413	3.558	0	50	DHAA	
NCCCOc1ccc(CN2CC=C(c3ccccc3)CC2)cc1	299791246	DKECNJXMIUEISQ-UHFFFAOYSA-N	322.452	3.704	0	50	DHAA	
O=C(O)c1ccccc1C(=O)N(Cc1ccccc1)C1CCCC1	426533725	DZGODXSVSRLPDL-UHFFFAOYSA-N	323.392	3.970	0	50	DHAA	
NC1CCN(Cc2cccc(-c3ccccc3Cl)c2)CC1	629690170	GVOXDZNICCDALP-UHFFFAOYSA-N	300.833	3.930	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc3sc(C(=O)O)cc3c2)c(C)[nH]1	642298472	KPLQCWBUSKAFCI-UHFFFAOYSA-N	314.366	3.797	0	50	DHAA	
O=C(c1ccc(C2CC2)nc1O)N1CCCCc2sccc21	935790112	WMKNIBUOOSLLDK-UHFFFAOYSA-N	314.410	3.709	0	50	DHAA	
CCc1nc(CN(Cc2sccc2C)C2CCCC2)no1	1506407762	LFNKYMPQBJMBEI-UHFFFAOYSA-N	305.447	3.947	0	50	DHAA	
CC1=N[C@H](CC(C)C)C(=O)Nc2cc(Br)ccc21	1615058651	UBESIVGLUMZFLS-CYBMUJFWSA-N	309.207	3.625	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccc(N2CCOCC2)cc1	1772706556	DYWRPOCEUDQOLT-UHFFFAOYSA-N	303.789	3.858	0	50	DHAA	
Cc1cc(C)n2ncc(-c3nccn3CC3C(C)(C)C3(C)C)c2n1	1857679183	HBLOAQNHWMDUSH-UHFFFAOYSA-N	323.444	3.892	0	50	DHAA	
Cc1ccc(CN[C@H](C)c2cnn(C3CC3)c2)c2ncccc12	2325788489	JFNCCNCPXSVCFM-CQSZACIVSA-N	306.413	3.925	0	50	DHAA	
O[C@@H]1CN(Cc2c(F)cccc2Cl)CC[C@H]1c1ccccc1	2356155991	QPJFWZTXYWHFLE-KBXCAEBGSA-N	319.807	3.830	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)NCc1ccccc1	28117	MFTLHCTYBUNMQB-UHFFFAOYSA-N	310.180	3.689	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1	31707	OFLVPRXRNRVCFR-UHFFFAOYSA-N	317.772	3.698	0	50	DHAA	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1ccccn1	37349	MGTFCUWCQOFSSV-LLVKDONJSA-N	306.818	3.532	0	50	DHAA	
CCNc1nnc(CSc2nc3ccccc3s2)s1	52107	NEIZIZSQAOYZSR-UHFFFAOYSA-N	308.457	3.872	0	50	DHAA	
Cc1cc(C)c(OC[C@H](O)Cn2c(C)nc3ccccc32)c(C)c1	106881	QBPPMGBKEIAENS-QGZVFWFLSA-N	324.424	3.710	0	50	DHAA	
COc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1	207651	ODTQWBZBOYELLN-UHFFFAOYSA-N	302.462	3.536	0	50	DHAA	
Nc1nc2ccccc2n1CCOc1ccc2ccccc2c1	273040	AGVQJKFUBSLSMA-UHFFFAOYSA-N	303.365	3.851	0	50	DHAA	
COC(=O)c1c(NC(=O)C2CC2)sc2c1CCCCCC2	441681	REZIOVWGQIIUTK-UHFFFAOYSA-N	307.415	3.542	0	50	DHAA	
CCCOc1cccc(C(=O)Nc2ccc(C)cc2C(=O)O)c1	2987959	GTAGUKHFBYWJSW-UHFFFAOYSA-N	313.353	3.734	0	50	DHAA	
Cc1c(C(=O)Nc2ccc(F)cc2)oc2c1[C@@H](O)CC(C)(C)C2	4857572	FYTWBPJRMQGIRH-ZDUSSCGKSA-N	317.360	3.985	0	50	DHAA	
O=c1ccc(-c2ccco2)nn1Cc1cccc(C(F)(F)F)c1	5387923	IKTSXMZRXKUBLM-UHFFFAOYSA-N	320.270	3.570	0	50	DHAA	
CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(Cl)cc1	12000637	NRAWSVNUVNPUHE-CYBMUJFWSA-N	321.833	3.948	0	50	DHAA	
c1ccc(CNc2nncc(-c3ccc4ccccc4c3)n2)nc1	12314010	QFVKHZDIVMVMEH-UHFFFAOYSA-N	313.364	3.699	0	50	DHAA	
O=C(Cc1ccccc1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1	36357742	BTGZREDMUWKIPU-UHFFFAOYSA-N	319.286	3.763	0	50	DHAA	
O=[S@](CCc1ccccc1Br)c1ccccc1	43214789	QSIOGRNYIYRFDW-KRWDZBQOSA-N	309.228	3.799	0	50	DHAA	
CCCN(C/C=C/c1ccccc1)C(=O)c1cc(CC)nn1C	55281897	XKMCRWQZNRWPDW-FMIVXFBMSA-N	311.429	3.548	0	50	DHAA	
Cc1cccc([C@@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)c1	66132071	NHGQJBACRNJSJN-VQIMIIECSA-N	322.408	3.741	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@](C)(c3ccccc3)C2)no1	91468498	IKRJOYGGQNVDKM-IBGZPJMESA-N	312.413	3.821	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N1CCC[C@H]1C(F)(F)F	92062534	NGFNMQMDSWZIHL-VIFPVBQESA-N	306.353	3.742	0	50	DHAA	
O=C(O)CC[C@H]1CCCCN1Cc1c(Cl)cncc1Cl	97480334	LTIZSILIEFXDIK-SNVBAGLBSA-N	317.216	3.608	0	50	DHAA	
O=C(c1cccnc1-c1ccc(F)c(Cl)c1)N1CCCC1	97819519	REQKSDSXDJGJGT-UHFFFAOYSA-N	304.752	3.777	0	50	DHAA	
COc1cc(Br)cc(NCc2scnc2C)c1	168959604	POTRXPCNYLKSJO-UHFFFAOYSA-N	313.220	3.835	0	50	DHAA	
Cn1c(Cn2cnc3ccccc32)nnc1-c1ccc(Cl)cc1	184890586	SZWDECPECADRRY-UHFFFAOYSA-N	323.787	3.534	0	50	DHAA	
C[C@H](c1ccc(Cl)c(Cl)c1)[S@](=O)C[C@@H]1CCCO1	194573445	NHUQOQNJEUOFEJ-CINLLBHHSA-N	307.242	3.982	0	50	DHAA	
Cc1ccc(CN[C@H](C)c2nc(Cc3ccccc3)no2)s1	237484917	PBDLDCLZAKPGDX-CYBMUJFWSA-N	313.426	3.881	0	50	DHAA	
Cc1ncc(C(C)C)c(C[C@@H]2CC(=O)N(c3ccccc3)C2)n1	244575022	CVJVXZZARZZDQL-OAHLLOKOSA-N	309.413	3.504	0	50	DHAA	
CCCON/C(=C(/C)N=O)c1ccc(OC(F)(F)F)cc1	252540376	PGCZYIMNWBPEIA-XFXZXTDPSA-N	304.268	3.971	0	50	DHAA	
CC1(C)[C@H](C(F)(F)F)CCN1C(=O)Nc1ccc(F)nc1F	253424970	MZOOHYJFOWZXOV-MRVPVSSYSA-N	323.265	3.555	0	50	DHAA	
Cc1noc(C)c1C(=O)N[C@@H]1CCCc2sc(Cl)cc21	292537212	ZVSBWDXMVYWLIY-SNVBAGLBSA-N	310.806	3.814	0	50	DHAA	
Cc1c(NC(=O)c2ccccc2C(=O)O)cccc1C(F)(F)F	602993654	QUMGLMOMMJKNBA-UHFFFAOYSA-N	323.270	3.964	0	50	DHAA	
CC[C@@H]1c2ccccc2CN1C(=O)CCc1ccccc1C(=O)O	908182862	ZLRLDIADZORWGM-GOSISDBHSA-N	323.392	3.811	0	50	DHAA	
CCOC1CCN(C(=O)[C@@H](C)Sc2ccc(C)cc2)CC1	952974410	UTWMTGBWIZPDOH-CQSZACIVSA-N	307.459	3.503	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccns1)c1nc(C(C)(C)C)cs1	1353405612	XJYBUSPBJPNKKJ-MRVPVSSYSA-N	310.448	3.780	0	50	DHAA	
CC[C@H](C(=O)N1CCC(c2ccnc(O)c2)CC1)c1ccccc1	1772810452	HBTJWXPBTGIYJJ-SFHVURJKSA-N	324.424	3.687	0	50	DHAA	
COc1c(C)cc(Nc2nc(CCC(=O)O)cs2)cc1C	2356159662	LYGKUVOTUAKRBH-UHFFFAOYSA-N	306.387	3.529	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1	168539	OXPGHBSLHLUVJZ-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
C[C@@H]1CCCCN1CCCNC(=O)Nc1ccccc1Cl	2164612	KMAYEKNQNBATSW-CYBMUJFWSA-N	309.841	3.726	0	50	DHAA	
COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(C)c3n2)cc1	2740849	BGQHNUQVRLUDFF-UHFFFAOYSA-N	321.302	3.971	0	50	DHAA	
COc1ccccc1/C=C/C(=O)NCCSC1CCCCC1	2816741	LOSSAVCGVRKODP-VAWYXSNFSA-N	319.470	3.891	0	50	DHAA	
c1ccc(-c2nnc(CSc3nc4ccccc4[nH]3)o2)cc1	2828980	JHRALBGFEUFYOK-UHFFFAOYSA-N	308.366	3.905	0	50	DHAA	
CCCCOc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1	2830850	XLECDSVMKKVQGA-UHFFFAOYSA-N	313.353	3.816	0	50	DHAA	
COc1cc(C(=O)O)ccc1OCc1ccc(F)cc1Cl	13419839	RONHDCGYFVAOMQ-UHFFFAOYSA-N	310.708	3.765	0	50	DHAA	
COc1ccc(CC[C@H](C)NCCc2ccc(F)cc2)cc1	23282878	WGTFKXBTXJROHP-HNNXBMFYSA-N	301.405	3.988	0	50	DHAA	
CC(C)c1cc(C(=O)NCc2ccncc2)c2ccccc2n1	31820299	GROKDBHIIGXWSM-UHFFFAOYSA-N	305.381	3.683	0	50	DHAA	
COc1ccc(COc2ccc(CC(=O)O)cc2C)cc1C	43190913	WAKVSEYYGRGBTI-UHFFFAOYSA-N	300.354	3.518	0	50	DHAA	
CC(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1	49318631	QHNATQUGXSUBRF-OAHLLOKOSA-N	304.187	3.675	0	50	DHAA	
O/C(CN1CCCC1)=N\c1ncc(Cc2cccc(F)c2)s1	51126583	FXWGCQNLWRRRNF-UHFFFAOYSA-N	319.405	3.557	0	50	DHAA	
Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC[C@H](O)C1	71745978	GTWQCCTXZOQICE-SFHVURJKSA-N	322.408	3.760	0	50	DHAA	
COC(=O)c1cccc(-c2ccc(C(=O)OC)c(Cl)c2)c1	97757002	NAYUXDLIZBOAEJ-UHFFFAOYSA-N	304.729	3.580	0	50	DHAA	
COc1ccc(C)nc1NC(=O)c1cc2c(s1)CCCC2	174801862	SAVPQOSIBJESPT-UHFFFAOYSA-N	302.399	3.591	0	50	DHAA	
Cc1ccc2cc(C(=O)N(C)Cc3cnccc3C)c(C)nc2c1	225436384	OEIHQOZLYLNEEJ-UHFFFAOYSA-N	319.408	3.827	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1C(=O)C[C@@H](N)c1ccccc1	225444112	WEABRRZHMVYCHS-RTBURBONSA-N	308.425	3.749	0	50	DHAA	
C[S@@](=O)c1ccc(CN2CCC[C@]3(CC=CCC3)C2)cc1	230203005	NFNSDAMWQCWVPB-WIYYLYMNSA-N	303.471	3.746	0	50	DHAA	
Cc1ccn2cc(CN3CCCC[C@H]3c3ccccn3)nc2c1	244673718	HUJCDVNERSNXDS-SFHVURJKSA-N	306.413	3.765	0	50	DHAA	
CCc1nc(C)c(NC(=O)N[C@@H](C)c2cccc(O)c2)s1	253425220	BVQRUBUYPIVGOU-VIFPVBQESA-N	305.403	3.602	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@@H](C)c1nc(C2(N)CCC2)no1	262017275	VTJLSPSNBKZETF-JTQLQIEISA-N	307.781	3.509	0	50	DHAA	
CCc1ccccc1CC(=O)Nc1cccc([C@@H](C)C(=O)O)c1	263047121	DOSADSMFCCZPHT-CYBMUJFWSA-N	311.381	3.618	0	50	DHAA	
Cc1ccc2[nH]c([C@H]3CCCN(Cc4cc(C)no4)C3)nc2c1	270686991	WNMLBQIRFDXXIK-AWEZNQCLSA-N	310.401	3.547	0	50	DHAA	
Cc1ccc(C(=O)CN2C3=NCCCCN3c3ccccc32)cc1	334162894	GGGPZEOGNUAPEC-UHFFFAOYSA-N	319.408	3.654	0	50	DHAA	
Cc1ccc(CN[C@@H]2c3ccccc3CC23CCOCC3)nc1	353071537	KFPHNDOZIGPHTD-LJQANCHMSA-N	308.425	3.574	0	50	DHAA	
Fc1cccc(-n2ccc(COc3ccc4cncnc4c3)n2)c1	678481463	WRCPRKKZKZGUCB-UHFFFAOYSA-N	320.327	3.534	0	50	DHAA	
C[C@H](NCCC1CCN(C)CC1)c1cc(-c2ccccc2)no1	888098117	AGOXFEFXEHQNCF-HNNXBMFYSA-N	313.445	3.724	0	50	DHAA	
CC[C@H]1C=CCN1C(=O)c1cc(Cl)c(OC)c(Cl)c1	952970906	XFKOUHLXXKRADZ-JTQLQIEISA-N	300.185	3.793	0	50	DHAA	
CSC(C)(C)C[C@H](C)NCCC(=O)Nc1ccccc1C	952980211	DKWHKVMPOABJKR-AWEZNQCLSA-N	308.491	3.833	0	50	DHAA	
Cc1ccc(C)c([C@@H](C(=O)O)N2CCC(C(F)(F)F)CC2)c1	1506415287	XIXYGZKCFNEILZ-AWEZNQCLSA-N	315.335	3.703	0	50	DHAA	
CCCc1cc(-c2nc(-c3csc(C(C)C)n3)no2)no1	1616044213	VXNXWTGAEPSWPL-UHFFFAOYSA-N	304.375	3.924	0	50	DHAA	
Cc1cc(NCc2nccn2C)c2ccc(C(F)(F)F)cc2n1	1704343796	YYFRXKUBBXEPRR-UHFFFAOYSA-N	320.318	3.908	0	50	DHAA	
CS(=O)(=O)c1ccc(-c2c(F)cc3cc[nH]c3c2F)cc1	1875340072	KCDAAIIFIGEHGL-UHFFFAOYSA-N	307.321	3.517	0	50	DHAA	
CCN(Cc1ccc2[nH]ccc2c1)Cc1cnc2n[nH]c(C)c2c1	2325739119	RJSUPAKWOKBMOR-UHFFFAOYSA-N	319.412	3.770	0	50	DHAA	
NC1(c2noc(-c3cccc(-c4ccc(F)cc4)n3)n2)CCCC1	2325787180	HPGLFDPLHXRQDI-UHFFFAOYSA-N	324.359	3.666	0	50	DHAA	
CC[C@@H](C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1	300515	DQJODXFZFLJESH-QGZVFWFLSA-N	322.452	3.910	0	50	DHAA	
CC(=O)Nc1ccc(-c2csc(Nc3ccccn3)n2)cc1	613529	FOMYYAFFHACMKB-UHFFFAOYSA-N	310.382	3.907	0	50	DHAA	
CC[C@@H](c1cccc(C(=O)O)c1)[C@@H](C(C)=O)c1ccc(O)cc1	1602624	SQTDYMQRTGUSGR-ROUUACIJSA-N	312.365	3.957	0	50	DHAA	biogenic,in-vitro
OCc1cn(-c2ccccc2F)nc1-c1ccc(Cl)cc1	2544741	QNKVSHLDPKUWBW-UHFFFAOYSA-N	302.736	3.824	0	50	DHAA	
COc1ccccc1OCCOc1ccc(Br)cc1	2991151	BOUQHMJHUNUQAD-UHFFFAOYSA-N	323.186	3.916	0	50	DHAA	
Fc1cccc(/C=C/c2nn3c(-c4cccnc4)nnc3s2)c1	4838242	GIVLQUZQDCIKCS-VOTSOKGWSA-N	323.356	3.557	0	50	DHAA	
Cc1cccc(-n2ncc3c(NC4CCCCC4)ncnc32)c1	6528269	LVCYPOWUAJICJV-UHFFFAOYSA-N	307.401	3.869	0	50	DHAA	
C[C@H](CN1CCC(n2cc(C3CC3)nn2)CC1)c1ccccc1	23479248	PGMDQVZZUNFWOR-OAHLLOKOSA-N	310.445	3.596	0	50	DHAA	
Cc1c(C)n(C(=O)CN2CCc3ccccc3C2)c2ccccc12	34847909	UNKDCRKXAIQPAE-UHFFFAOYSA-N	318.420	3.957	0	50	DHAA	
CC[C@@H](C)Oc1ccc(CN(C)Cc2noc(C)n2)cc1Cl	55099054	DGSJIGWMVPRDIY-LLVKDONJSA-N	323.824	3.841	0	50	DHAA	
CC[C@H](Nc1cccc(OC)c1)C(=O)N(C)Cc1ccccc1	55403677	XLRPBRXPCSBTLL-SFHVURJKSA-N	312.413	3.544	0	50	DHAA	
CC(C)CC[C@@H](c1ccccc1)N(C)C(=O)c1csnn1	63871999	RETKJPNJZLJPQW-HNNXBMFYSA-N	303.431	3.788	0	50	DHAA	
Cc1ccc2nc(CN3CCC[C@H]3c3ccccn3)[nH]c2c1C	67908173	SDOADVBZLGSCSX-KRWDZBQOSA-N	306.413	3.912	0	50	DHAA	
CC(C)c1nccc(CN(C)Cc2cccc3cnccc23)n1	71750143	BJNBUBYMCQJHLM-UHFFFAOYSA-N	306.413	3.780	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1ccc([C@@H]2CCCCO2)o1	72412456	YFHMBOIGOQTBEA-HNNXBMFYSA-N	320.458	3.961	0	50	DHAA	
CCCc1cc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)no1	82096157	OOTQACNSKQNANU-SECBINFHSA-N	307.419	3.534	0	50	DHAA	
COc1ccc2c(c1)OC[C@H](Cc1cc(C(F)(F)F)ccn1)C2	95497085	RCZMWHMWOKWOLQ-NSHDSACASA-N	323.314	3.903	0	50	DHAA	
COCC1(NC(=O)Nc2ccccc2C(F)(F)F)CCCC1	96133726	XKIRSKOJHVWOCN-UHFFFAOYSA-N	316.323	3.786	0	50	DHAA	
Cc1c(CN(Cc2cnn(C)c2)C2CC2)[nH]c2ccc(F)cc12	97515179	MWVGWYKTAJMQEJ-UHFFFAOYSA-N	312.392	3.514	0	50	DHAA	
Cc1cc(NC(=O)c2ccc(-c3ccccc3F)s2)nn1C	134048240	GGMQEZCYBWMWGK-UHFFFAOYSA-N	315.373	3.848	0	50	DHAA	
COC[C@@H](NCc1cccnc1Oc1cccc(F)c1)C1CC1	154707636	DYVGQQQWJISVQU-QGZVFWFLSA-N	316.376	3.528	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H]2C[C@@H](O)c2cccs2)c(C)o1	176225054	IETXXHXVQSCFAN-DZGCQCFKSA-N	319.426	3.686	0	50	DHAA	
C[C@@H](NC(=O)CC1=CCCCC1)[C@H]1CCCN(C2CCC2)C1	181454986	VSXAAPCHPFVBBF-WBVHZDCISA-N	304.478	3.646	0	50	DHAA	
CC(=O)c1ccccc1C(=O)N1CCC(c2ccsc2)CC1	189256449	BERKIAMIRMEDCH-UHFFFAOYSA-N	313.422	3.971	0	50	DHAA	
CSc1cccc(NC(=O)N2CC[C@H]([C@@H]3CCOC3)C2)c1C	241383519	MVXRVLYZSHQFSH-UONOGXRCSA-N	320.458	3.607	0	50	DHAA	
CCc1nc(CN2CCCCC[C@H]2c2cccc(F)c2)no1	252489039	JDXSTSURCJZDIQ-HNNXBMFYSA-N	303.381	3.888	0	50	DHAA	
CC(C)CCn1cc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)nn1	252527459	CPPXMNLQIJHNIA-NVXWUHKLSA-N	318.465	3.509	0	50	DHAA	
CSCCCNC(=O)c1ccc(-c2cc(C)ccn2)cc1	426383080	GXNSNBQNRDQOTJ-UHFFFAOYSA-N	300.427	3.540	0	50	DHAA	
O=c1oc2cc(Cl)ccc2n1CN1CCC2(CCCC2)CC1	738283328	OPZNUIPAAXUUMB-UHFFFAOYSA-N	320.820	3.862	0	50	DHAA	
COc1cc(OC)c(OC)cc1CN1CCC[C@H]2CCCC[C@H]21	824567264	PHDCCNHDMFKQIP-GDBMZVCRSA-N	319.445	3.867	0	50	DHAA	
CN(C(=O)COc1ccc2c(c1)CCC2)[C@H]1CCc2ccccc21	861332384	WTKNPOKFKLNEKL-FQEVSTJZSA-N	321.420	3.700	0	50	DHAA	
CC(=O)N1CCC[C@H]1c1nc(CCc2ccccc2)cs1	864368233	MESVJJKUKWUTEQ-INIZCTEOSA-N	300.427	3.612	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)NC[C@@H](C)N3CCCC3)cc2)cc1	952966155	CDFRDPDKVFHQHY-QGZVFWFLSA-N	322.452	3.876	0	50	DHAA	
CC(C)c1nc(NC(=O)c2cc(F)c(Cl)cc2Cl)n[nH]1	1115957376	IFHPDVBPCYKMHN-UHFFFAOYSA-N	317.151	3.626	0	50	DHAA	
c1cc(OC[C@H]2CCCO2)cc(-c2cnc3ccccc3n2)c1	1772806616	CNXFZJUYEWNHSH-MRXNPFEDSA-N	306.365	3.855	0	50	DHAA	
Cc1ccc(C)c2c(C)c(C(=O)NC3([C@@H]4CCOC4)CC3)oc12	1875302400	ONZKYIUDZRHEDT-CQSZACIVSA-N	313.397	3.657	0	50	DHAA	
Cc1csc(-c2cccc(OC[C@@H]3C[N@@]3CC3CC3)c2)n1	1875381392	TUKSICLBHQKQEJ-HNAYVOBHSA-N	300.427	3.592	0	50	DHAA	
Cc1nc(NC(=O)Cc2ccccc2C(F)(F)F)nc(C)c1C	2356137238	UKFGIMCEMIYAPK-UHFFFAOYSA-N	323.318	3.602	0	50	DHAA	
COC(=O)c1cn(C(=O)CCc2ccccc2)c2ccccc12	85426	JBHDEOOQKCSUPN-UHFFFAOYSA-N	307.349	3.701	0	50	DHAA	
O=C(O)c1ccc(CSc2ccc(C(F)(F)F)cn2)o1	149993	MYDIGMNTURCKBI-UHFFFAOYSA-N	303.261	3.684	0	50	DHAA	biogenic
O=C(Nc1ccc(C(=O)Nc2nccs2)cc1)c1ccccc1	470735	ARJQVEIDSQFYMS-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)NCc1cccnc1	1055940	TWHKAUAKLPHZPY-UHFFFAOYSA-N	306.365	3.564	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(O)cc2)on1	3907773	MLRCKGONPSJMPN-UHFFFAOYSA-N	314.728	3.953	0	50	DHAA	
Cc1nc(SCC(=O)Nc2ccc(Cl)cn2)[nH]c1C(C)C	6668668	AYYBYRSWLUBZME-UHFFFAOYSA-N	324.837	3.621	0	50	DHAA	
Cc1ccc(C(=O)N[C@H](C)c2nc(-c3ccc(C)cc3)no2)cc1	6702187	CIBYRFQLTBABGJ-CQSZACIVSA-N	321.380	3.844	0	50	DHAA	
Cc1ccc(N[C@@H]2CCCN(C(=O)c3ccoc3C)C2)cc1C	12306373	CETFKGNOQLFXFQ-QGZVFWFLSA-N	312.413	3.922	0	50	DHAA	
CC(C)(C)[C@@H]1CCc2sc(C(=O)NC[C@@H]3CCCO3)cc2C1	12381383	SCLWJOYIRBYXRX-KGLIPLIRSA-N	321.486	3.808	0	50	DHAA	
O=C(Nc1c(F)cccc1F)c1ccccc1Br	15011167	YIFDWLFIGAVLCF-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
COC(=O)[C@H](C)n1ccc(-c2cccc(-c3ncccc3C)c2)n1	19794360	NWVVJHRZFBSUAB-AWEZNQCLSA-N	321.380	3.655	0	50	DHAA	
CC[C@@H](C)n1ncc2[nH]c(-c3ccccc3Cn3cccn3)nc21	20109977	PQPDEEREGABVNA-CYBMUJFWSA-N	320.400	3.642	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3ccncc3)n2)cc1OCC	65387638	QOQFCDQGYOCSNP-UHFFFAOYSA-N	309.369	3.936	0	50	DHAA	
COc1ccc(-c2n[nH]cc2-c2nc3ccccc3[nH]2)c(F)c1	72432189	DBAOKEKWUUXXMB-UHFFFAOYSA-N	308.316	3.768	0	50	DHAA	
O=C(c1cccc([C@@H]2CCCNC2)c1)N1CCCCCCC1	95391510	KDHKUNYKALXHBQ-GOSISDBHSA-N	300.446	3.560	0	50	DHAA	
CN(C)c1ncccc1CN[C@H]1CC2(CCC2)Oc2ccccc21	154776518	PSISDNQBPYRKFU-KRWDZBQOSA-N	323.440	3.684	0	50	DHAA	
C[C@@H](Cc1ccccc1F)Nc1ccccc1C[S@@](C)=O	188465361	UVFOWADAKDTMEW-YEJXKQKISA-N	305.418	3.747	0	50	DHAA	
O=C(NCc1ccc(Cl)s1)N[C@H]1CCCc2occc21	192927782	IENLPSXIMNVKPY-NSHDSACASA-N	310.806	3.871	0	50	DHAA	
CCc1noc(CC)c1CN[C@H]1CCCc2c(OC)cccc21	194911588	VRMOTLAGNPUGEM-KRWDZBQOSA-N	314.429	3.975	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N(C)Cc3nnc(C)o3)c2)c1	216296611	PRJVWWONFSINBM-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
CCN(CC(=O)Nc1ccccc1)Cc1ccc2[nH]ccc2c1	252500916	TZGFTLHRPYDUTQ-UHFFFAOYSA-N	307.397	3.629	0	50	DHAA	
COc1cc(C)nc(-c2ncc(C(F)(F)F)cc2Cl)n1	263639790	ITRYCGFVQOZUJB-UHFFFAOYSA-N	303.671	3.528	0	50	DHAA	
CN1CCN(C(=O)c2cccc(-n3cccc3)c2)c2ccccc21	347050184	GCAXGLNCKHCUSP-UHFFFAOYSA-N	317.392	3.574	0	50	DHAA	
Cc1ncsc1CN1CCC2(CC1)OCCc1ccsc12	353151411	LPPMSGJOJAHCIS-UHFFFAOYSA-N	320.483	3.577	0	50	DHAA	
OCCCCN[C@@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1	494490548	YKHQPTMUJFLQQH-IUODEOHRSA-N	302.245	3.992	0	50	DHAA	
CN(CCC1(O)CCCC1)Cc1ccc2cccc(F)c2n1	670471435	XKUITLDQFRRLEV-UHFFFAOYSA-N	302.393	3.501	0	50	DHAA	
CCCNC(=O)c1ccc(Cl)c(NC(=O)CC2CCCC2)c1	822933110	YSWSPSRIMARERF-UHFFFAOYSA-N	322.836	3.999	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)c3cnc(C4CC4)nc3)ccc21	823582588	LQPOZTOUBWOQEE-UHFFFAOYSA-N	320.396	3.889	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N(C2CCCCC2)C2CC2)cc1	1264804164	VDBGLAIHZUHKTM-UHFFFAOYSA-N	312.413	3.748	0	50	DHAA	
COc1ccc(NC(C)(C)C(=O)N[C@@H]2CCc3ccccc32)cc1	1506418790	UYOCHVPYNRMECY-GOSISDBHSA-N	324.424	3.689	0	50	DHAA	
CC(C)c1nc(C2(NCc3cccn3C3CC3)CCCC2)no1	1615572000	LMPDFYHPWSLVSE-UHFFFAOYSA-N	314.433	3.889	0	50	DHAA	
CCOc1ccc(C)cc1S(=O)(=O)Oc1cc(C)cc(C)c1	1775971027	CLBBDTRXBMOZNC-UHFFFAOYSA-N	320.410	3.778	0	50	DHAA	
Cc1cc(C)n([C@@H](C)CC(=O)Nc2ccc3cccnc3c2)n1	1775999263	FIOWMVTWXKYROG-AWEZNQCLSA-N	308.385	3.638	0	50	DHAA	
C[C@@H](NCc1cccc2c1OCCCO2)c1ccc(F)c(O)c1	1875285017	ABTYDZQDBSSRMZ-GFCCVEGCSA-N	317.360	3.543	0	50	DHAA	
N[C@@H]1CN(Cc2cccc(-c3ccncc3)c2)Cc2ccccc21	2325856875	GVQAUFWBGZCHDC-OAQYLSRUSA-N	315.420	3.764	0	50	DHAA	
Cc1oc2cc(Br)c(O)cc2c1C(=O)OC(C)C	86253	JXFUPKNFRIURPJ-UHFFFAOYSA-N	313.147	3.775	0	50	DHAA	
CCOc1ccc(C(=O)CCC(=O)Nc2ccccc2C)cc1	451052	BEFIVDIOJRBUAZ-UHFFFAOYSA-N	311.381	3.995	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1F)c1ccc(Cl)cc1	452809	QVCVUQJYFXMSJF-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
O=C(OCc1ccc(Br)cc1)c1ccccc1F	3229171	FENGCFGWKUEMAM-UHFFFAOYSA-N	309.134	3.945	0	50	DHAA	
CSc1cccc(N2C[C@@H](c3nc4ccccc4[nH]3)CC2=O)c1	4033598	KGZRHHGATFNOBR-LBPRGKRZSA-N	323.421	3.805	0	50	DHAA	
O=C(O)c1ccccc1-c1ccccc1C(=O)NCc1ccco1	4272374	MQTXHEAXLCFIIC-UHFFFAOYSA-N	321.332	3.575	0	50	DHAA	
COc1ccccc1OCCCOc1ccc(C)cc1OC	4701768	SOUXHYPGLBJYCX-UHFFFAOYSA-N	302.370	3.860	0	50	DHAA	
CCc1cc2c(=O)c(Oc3ccc(F)cc3)coc2cc1O	5967800	ZRZVPBIAWIRLHR-UHFFFAOYSA-N	300.285	3.992	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(Cc3nccs3)C2)c1	15064631	FJPWZXBHXGEDPC-INIZCTEOSA-N	316.470	3.997	0	50	DHAA	
COC(=O)c1sccc1NC(=O)Nc1ccc(C)c(C)c1	15934134	CMJJTSFVBZMPSU-UHFFFAOYSA-N	304.371	3.796	0	50	DHAA	
C(=C/c1nc(CCn2cnc3ccccc32)no1)\c1ccccc1	17178080	HZTBFKKAFVOUDV-ZHACJKMWSA-N	316.364	3.832	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)NCC2	20010337	NYOFLAMHIMULAO-KRWDZBQOSA-N	303.789	3.592	0	50	DHAA	
Cc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccc(C)c2)c1	20401862	JFJULMQDMRWUBU-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
CC(=O)N1CCC(NC[C@@H](c2ccccc2)C2CCCC2)CC1	65470746	BAVWOPSHFKIJFY-FQEVSTJZSA-N	314.473	3.561	0	50	DHAA	
C[C@H]1CCCCN1C1CN(Cc2c(F)ccc(F)c2Cl)C1	72152290	QTJHZDQUORXGKE-NSHDSACASA-N	314.807	3.677	0	50	DHAA	
Cc1nc(Cl)cc(C2CCN(C(=O)OC(C)(C)C)CC2)n1	74941204	WHNSUCDCHCPAPB-UHFFFAOYSA-N	311.813	3.553	0	50	DHAA	
COc1ccc(OC[C@H]2CCCN(C(=O)C3CCCC3)C2)cc1	77322200	MVGQVFJTUGIBED-HNNXBMFYSA-N	317.429	3.503	0	50	DHAA	
CCc1cc(N[C@H](c2ccncc2)c2ccc(OC)cc2)ncn1	95517336	PXJRYPVHRIPFEB-IBGZPJMESA-N	320.396	3.644	0	50	DHAA	
O=C(Nc1ccncc1F)C1(c2cccc(C(F)(F)F)c2)CC1	132045746	ZTSMAHKOGJFTMH-UHFFFAOYSA-N	324.277	3.910	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2ccc(SC(C)(C)C)cc2)CC[C@H]1O	170609724	AWFCZNSCDKSLCS-IUODEOHRSA-N	322.474	3.812	0	50	DHAA	
CCC1CCC(N(C(=O)C[C@@H](C)[C@@H]2CCCNC2)C2CC2)CC1	170677441	FTYUZMKFDZXRPN-RZZCCWGQSA-N	320.521	3.972	0	50	DHAA	
CCCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1cccc3ccccc13)C2	220089573	YRDWFMPINBOEPX-MOPGFXCFSA-N	322.452	3.673	0	50	DHAA	
CSc1nc(-c2ncc(C(F)(F)F)cc2F)ncc1F	261494786	GTMJHEINROUOOJ-UHFFFAOYSA-N	307.247	3.558	0	50	DHAA	
Clc1oc2ccccc2c1CN1CCC2(CCNCC2)C1	262048340	PYVLYFZPEWBVNU-UHFFFAOYSA-N	304.821	3.662	0	50	DHAA	
Cc1cc(NC(=O)c2cc[nH]c2C)cnc1N1CCCC[C@H]1C	272582995	YKZLDVYWEGYCHW-CYBMUJFWSA-N	312.417	3.658	0	50	DHAA	
O=C(Nc1ccc(-c2nc[nH]n2)cc1)[C@H]1CCCc2ccccc21	346459481	GZXHFKUULAMCBP-KRWDZBQOSA-N	318.380	3.530	0	50	DHAA	
CN(Cc1cc(O)ccc1Cl)[C@@H](CCO)c1ccccc1	625193576	KUMXRCGOHKNREA-KRWDZBQOSA-N	305.805	3.601	0	50	DHAA	
Cc1ccc(S[C@H](C)C(=O)N(C)CCC2(O)CCCC2)cc1	820618067	DYVXNHYPJJXYMU-OAHLLOKOSA-N	321.486	3.629	0	50	DHAA	
CCCOc1ccccc1NC(=O)N1CCC(=O)CC12CCC2	864096539	DNNQWMWMASSDBN-UHFFFAOYSA-N	316.401	3.595	0	50	DHAA	
Fc1ccc(OC[C@@H]2CCOC2)c(-c2cccc3nccn23)c1	904219259	FFCULYMTAOAIAK-CYBMUJFWSA-N	312.344	3.556	0	50	DHAA	
Oc1cc(N2CCC[C@@H](c3ccccc3)C2)c2ccncc2n1	1615585283	AJNKICBVSOFPTE-OAHLLOKOSA-N	305.381	3.719	0	50	DHAA	
CSc1ccc(C(=O)N2CCC3(C=C(C)CCO3)CC2)cc1	1704345159	WMPZOWJYLZPPSR-UHFFFAOYSA-N	317.454	3.750	0	50	DHAA	
C[C@@H]1[C@H](C(=O)N[C@H](c2ncccn2)C(C)(C)C)[C@@H]1c1ccccc1	1875405611	KMNCJYDCASWASR-QSPRXWTASA-N	323.440	3.730	0	50	DHAA	
CCSc1nnc2c3c4c(sc3nc(C)n12)CCCC4	87512	IZFCJMCXRFSCFI-UHFFFAOYSA-N	304.444	3.638	0	50	DHAA	
Cc1ccc(-n2nc3cc(C)c(NC(=O)C(C)C)cc3n2)cc1	168890	JBDWMRLBIGFHEA-UHFFFAOYSA-N	308.385	3.632	0	50	DHAA	
CCOc1cc(C(=O)NC(C)(C)CC)cc(OCC)c1OCC	620090	ULKMDJOAIHYORD-UHFFFAOYSA-N	323.433	3.801	0	50	DHAA	
CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2O)c1	1197900	GYJRAEPKMWNQLN-UHFFFAOYSA-N	312.369	3.629	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)NCc1ccccc1F	2857099	MXZORBPXZASOKH-UHFFFAOYSA-N	308.740	3.809	0	50	DHAA	
COc1ccccc1OCCNC(=O)Nc1cccc(Cl)c1	2995633	UWPOTGCXVBOSGD-UHFFFAOYSA-N	320.776	3.549	0	50	DHAA	
CC12CC3(C)CC(C)(C1)CC(C(=O)NC1=NCCS1)(C2)C3	4008550	PRQXFYYLBQRHOT-UHFFFAOYSA-N	306.475	3.592	0	50	DHAA	
CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCO2)c1ccccc1	4749903	CAARJBVRQMMMRU-BBRMVZONSA-N	311.381	3.786	0	50	DHAA	
c1ccc(Oc2ncccc2CNC2CCSCC2)cc1	11937947	AIVOJGGOGVUKGG-UHFFFAOYSA-N	300.427	3.859	0	50	DHAA	
C[C@H]1CCCN(C(=O)c2cc(Br)ccc2Cl)C1	13331841	OLAJGQOGYKVWRL-VIFPVBQESA-N	316.626	3.975	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1C	16605872	AQPVUMJEXDXLPH-UHFFFAOYSA-N	308.425	3.574	0	50	DHAA	
Cc1ccc(CN2CCN(C(=O)Nc3cccc(C)c3)CC2)cc1	20367181	RHHPADLAMBHLRO-UHFFFAOYSA-N	323.440	3.653	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)NC(=O)CSc2ccncc2)c1	25270212	PQOHHGCYKJGOBS-CQSZACIVSA-N	300.427	3.668	0	50	DHAA	
CC(=O)c1cc(CC(=O)Nc2ccnn2[C@H](C)C(C)C)cs1	55212087	JNFJCLZYDSQZGH-LLVKDONJSA-N	319.430	3.545	0	50	DHAA	
Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c1	59739840	SQKZHHANNSBYCI-OAHLLOKOSA-N	316.445	3.527	0	50	DHAA	
COc1cc([C@H]2c3[nH]cnc3CCN2CCC(C)C)ccc1F	67843221	FBIROYXMJZAAIR-SFHVURJKSA-N	317.408	3.551	0	50	DHAA	
CCCC[C@@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccnc1	72427089	VMQDFXUMSZKAPQ-OAHLLOKOSA-N	324.432	3.719	0	50	DHAA	
CCc1noc(-c2cccc(-n3ccnc3-c3ccncc3)c2)n1	77458427	WBUVOTNNJIMMDD-UHFFFAOYSA-N	317.352	3.547	0	50	DHAA	
Cc1ccc2c(c1)c(Cn1ccnc1-c1ccsc1)nn2C	77485996	CFWVUMSEZZCNKR-UHFFFAOYSA-N	308.410	3.855	0	50	DHAA	
O=C(c1cc2occc2[nH]1)N(CC1CCC1)CC(F)(F)F	132624590	YAVLIWBIICJLDL-UHFFFAOYSA-N	300.280	3.566	0	50	DHAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(-c2cnco2)cc1	133114067	DJKXERGWGASLGF-CYBMUJFWSA-N	308.337	3.748	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NCc2ccccc2)CC1	142282149	OHLUWOBLCVPXBJ-WKILWMFISA-N	304.434	3.612	0	50	DHAA	
COc1ccc(CNc2ccnc(C)n2)c(OC2CCCC2)c1	175055171	FVFPXXWGEMFIHR-UHFFFAOYSA-N	313.401	3.727	0	50	DHAA	
CCCCN1CCCC[C@@H]1C(=O)Nc1ccc2c(c1)C[C@@H](C)O2	222300816	PWGKZFRCSNUVMF-RHSMWYFYSA-N	316.445	3.603	0	50	DHAA	
Cc1nc(CCNC(=O)c2ccc3[nH]ccc3c2)sc1Cl	223320864	IAKZCIAODQLHFL-UHFFFAOYSA-N	319.817	3.559	0	50	DHAA	
Cc1nc(CN2CCC[C@H]2C[C@@H](O)c2ccccc2)cs1	229837107	DOXMMUZVJAHWGG-DLBZAZTESA-N	302.443	3.540	0	50	DHAA	
COc1ccc(NC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)cc1	252539627	OEZUNSYDVMYICH-LBPRGKRZSA-N	316.323	3.890	0	50	DHAA	
Cc1cc(CNC[C@H](C)Cn2cccn2)cc(C)c1OC(F)F	916839035	NKBXDXDLTBGNJR-LBPRGKRZSA-N	323.387	3.527	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccccc2F)C[C@H](C(C)C)O1	1772705680	VHWBFFKBJIMCRG-RHSMWYFYSA-N	307.409	3.882	0	50	DHAA	
Cc1nc(-c2cccc(NCc3nccn3C3CC3)c2)[nH]c1C	1875283847	FDGRMDTXHGEVIJ-UHFFFAOYSA-N	307.401	3.837	0	50	DHAA	
C/C(Cl)=C/Cn1cc(CN(C)[C@H](C)c2ccccc2)nn1	2325761556	WNGJJPVADQSXTO-RNQWEJQRSA-N	304.825	3.614	0	50	DHAA	
c1ccc(CCC[C@@H]2CCCN2c2nccn3cncc23)cc1	2325854976	BQUBLKHUMYOPDM-QGZVFWFLSA-N	306.413	3.721	0	50	DHAA	
O=C(O[C@H]1C[C@@H](Sc2ccccc2)C1)c1cccc2cncn12	2325855017	DOZIJRGBEUUXNK-FZNQNYSPSA-N	324.405	3.814	0	50	DHAA	
CC[C@@H](NCc1cc2ccccc2cn1)c1c(C)nn(C)c1C	2325859390	XQIIAJOFRZMHCF-GOSISDBHSA-N	308.429	3.826	0	50	DHAA	
COC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1	212276	OJCFUWRQHCBVCX-UHFFFAOYSA-N	323.436	3.928	0	50	DHAA	
COc1ccc(NC(=O)Oc2cccc3cccnc23)c(OC)c1	399174	XBOSJWMCVPRIIZ-UHFFFAOYSA-N	324.336	3.863	0	50	DHAA	
COc1ccc(CC(=O)Nc2c(C)cc(C)cc2C)cc1OC	433838	NIQFFDPMWNWEOH-UHFFFAOYSA-N	313.397	3.810	0	50	DHAA	
O=C(C1CCN(Cc2ccc(Cl)cc2)CC1)N1CCCCC1	455521	YZJISGOMNUVGSS-UHFFFAOYSA-N	320.864	3.565	0	50	DHAA	
CCC[C@@H]1CCc2c(sc(NC(=O)CC(C)C)c2C(N)=O)C1	474771	KIMJNUOSZOVDPZ-LLVKDONJSA-N	322.474	3.737	0	50	DHAA	
CCCC(=O)Nc1ccc(C(=O)Nc2ccccc2OC)cc1	480425	BSPSRPSGDCUBFW-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCCCNCCCOc1ccc(Br)cc1C	3001737	PKXZWHXROMUSSW-UHFFFAOYSA-N	300.240	3.916	0	50	DHAA	
O=C(Nc1cccc(O)c1)c1cc(-c2ccc(Cl)cc2)on1	3907696	GFTQVQURKVIQCS-UHFFFAOYSA-N	314.728	3.953	0	50	DHAA	
Cc1cc(Br)ccc1OCCN1CCC(C)CC1	4845202	MOJNLVOFRGRTJN-UHFFFAOYSA-N	312.251	3.868	0	50	DHAA	
C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]12)[C@@](O)(CO)C3	6032237	JEKMKNDURXDJAD-DJVYLFJOSA-N	314.425	3.720	0	50	DHAA	biogenic,in-vitro
CC(=O)Nc1ccccc1NC(=O)c1cccc(OC(C)C)c1	6703200	ZLYIPGMZALZORJ-UHFFFAOYSA-N	312.369	3.685	0	50	DHAA	
COc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1OC	6715130	JHKOQCWPGGIPQZ-QGZVFWFLSA-N	312.413	3.826	0	50	DHAA	
O=C(NCc1ccccc1)[C@H](Cc1ccccc1)n1cccc1	8723237	NIFNMEKNHDMAQJ-IBGZPJMESA-N	304.393	3.588	0	50	DHAA	
Cc1c(C)n(Cc2ccncc2)c2nc3c(c(N)c12)CCCC3	12321392	VCEIXEZLSVAAAJ-UHFFFAOYSA-N	306.413	3.557	0	50	DHAA	
Cc1ccsc1C(=O)[C@@H]1CCCN(C2CCSCC2)C1	15073093	OEUUCHHEQKQUJC-CYBMUJFWSA-N	309.500	3.847	0	50	DHAA	
Cc1c(NC(=O)NC2CCCCC2)cccc1NC(=O)C1CC1	36567668	HSWFNNASVULUPK-UHFFFAOYSA-N	315.417	3.798	0	50	DHAA	
CCN(Cc1c(F)cccc1Cl)c1ncnc2oc(C)nc12	55196452	MXIXEYOLLAHPAY-UHFFFAOYSA-N	320.755	3.745	0	50	DHAA	
Cc1ncc(CN2CCC[C@H](CCc3ccc(F)cc3)C2)n1C	71762455	TYDGDCVGZGQASI-QGZVFWFLSA-N	315.436	3.712	0	50	DHAA	
CCc1nnc(CN2CCC[C@H]2c2nc3ccccc3s2)o1	72155020	QXVUAWRAXIAASC-LBPRGKRZSA-N	314.414	3.579	0	50	DHAA	
CCc1nc2c(N3CCC[C@H](c4cccc(C)c4)C3)ncnc2o1	77437038	ZCXAXQYXCRKZHV-HNNXBMFYSA-N	322.412	3.873	0	50	DHAA	
CSCC1CCN(Cc2cc(O)c3cccc(F)c3n2)CC1	91965296	UOTOABYZUYNYEI-UHFFFAOYSA-N	320.433	3.655	0	50	DHAA	
CSc1ccc(CC(=O)N(Cc2cccnc2)C2CC2)cc1	116722237	ATNRSJRZMHFQEU-UHFFFAOYSA-N	312.438	3.537	0	50	DHAA	
O=C(NC[C@@H]1[C@@H]2Cc3ccccc3[C@@H]12)c1cc2c(F)cccc2[nH]1	152483814	MRDBPJRTBBNVOK-ZBQZNYHESA-N	320.367	3.623	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(-c2ccco2)cc1)c1nc(C2CC2)no1	223844292	LTOLANXUESLHCS-LLVKDONJSA-N	323.352	3.698	0	50	DHAA	
C[C@@H](NCCOC[C@@H]1CCCO1)C1(c2ccccc2)CCCC1	225407434	HQFZEECYLGEPCI-MJGOQNOKSA-N	317.473	3.672	0	50	DHAA	
Cn1c(=O)c(CN2CCC[C@@H]2c2ccccc2)cc2ccccc21	252488383	IQTDTUFHXANVTQ-HXUWFJFHSA-N	318.420	3.876	0	50	DHAA	
Cc1ccc(F)cc1NS(=O)(=O)Cc1ccccc1Cl	252500098	SNCLXPDMYPMMKT-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
OCCCC1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	263640036	UMXGVVPZYRCKAY-UHFFFAOYSA-N	322.758	3.743	0	50	DHAA	
Cc1cc(C)nc(NC(=O)N2Cc3ccccc3OC[C@@H]2C)c1	274153190	GEPMMXJAIXMHAR-AWEZNQCLSA-N	311.385	3.513	0	50	DHAA	
Cc1ncn(-c2ccc(NC(=O)c3ccn(C(C)C)n3)cc2)c1C	291142585	GFNPCILPPODAAS-UHFFFAOYSA-N	323.400	3.519	0	50	DHAA	
c1ccc([C@H]2OCC[C@@H]2c2nnc([C@H]3CCCCO3)o2)cc1	299752237	SYQNOQAXXQSMRQ-RRFJBIMHSA-N	300.358	3.556	0	50	DHAA	
CCCSc1ccc(NC(=O)N(C)Cc2cc(C)[nH]n2)cc1	299757785	BHDJRDCLDQHQHX-UHFFFAOYSA-N	318.446	3.884	0	50	DHAA	
COc1ccc(NC(=O)NCCSC(C)C)cc1Cl	299797913	PIKDVDKEWCNXMP-UHFFFAOYSA-N	302.827	3.612	0	50	DHAA	
CN(C(=O)CCc1cncnc1)[C@@H]1CCCC[C@@H]1c1ccccc1	416014437	SOVTWHCOROQILB-RTBURBONSA-N	323.440	3.594	0	50	DHAA	
COc1ccc(Cn2nc(C3CC3)nc2C[C@H]2C=CCC2)cc1	670458856	CYTSMRCWNXPFTL-AWEZNQCLSA-N	309.413	3.721	0	50	DHAA	
CCN(CCC(F)(F)F)C(=O)c1cc(Cl)nc(Cl)c1	689045498	BQFHLVODYVJJLL-UHFFFAOYSA-N	315.122	3.803	0	50	DHAA	
Cc1cc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cnc1C	952977722	JKFCKVVDNQBZTR-UHFFFAOYSA-N	312.457	3.921	0	50	DHAA	
COC[C@@H]1CCC[C@@H]1NC(=O)Cc1ccc(-c2ccccc2)cc1	1074560634	QODOREIRZMTYHU-PMACEKPBSA-N	323.436	3.827	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(CCOc1ccc(C)cc1C)C2	1704339933	ZXJMAFILRCEHJB-UXHICEINSA-N	317.473	3.963	0	50	DHAA	
Oc1cc(C2CCN(c3nc4ccccc4s3)CC2)ccn1	1772807736	UBUURMFPFSDENL-UHFFFAOYSA-N	311.410	3.781	0	50	DHAA	
C[C@H]1c2ccccc2C[C@H]1NC(=O)NC[C@H]1CCC[C@@H](F)C1	1775984747	LDTHMGJDGFUYHP-YOKBYHGQSA-N	304.409	3.542	0	50	DHAA	
Cc1cc(C)cc(NS(=O)(=O)c2cccc3ccoc23)c1	1875359767	PJKPWKPRVOERQC-UHFFFAOYSA-N	301.367	3.850	0	50	DHAA	
Cc1cc(Oc2ccc(NC[C@H]3C[C@H]4CC[C@H]3O4)cc2)ncn1	2325750936	MELXTAFGXWKDJV-KBRIMQKVSA-N	311.385	3.557	0	50	DHAA	
Cc1cc(NC(=O)Cn2ccnc2C(C)C)c2ncccc2c1	2325760681	XMHYLRJIEHEVQS-UHFFFAOYSA-N	308.385	3.502	0	50	DHAA	
CC(C)NC(=O)C1(NCc2ccccc2-c2ccccc2)CC1	2325797349	FZGRDWJBOAJFNE-UHFFFAOYSA-N	308.425	3.500	0	50	DHAA	
Cc1ccc(-c2ccc(CNC(=O)N3CCCC3=O)cc2)s1	2325817100	GEJHXATZSXKKOB-UHFFFAOYSA-N	314.410	3.556	0	50	DHAA	
CCc1c(C(=O)Nc2cnc(CC(C)C)nc2)csc1C	2325840721	MZANRLONJKIYTM-UHFFFAOYSA-N	303.431	3.860	0	50	DHAA	
Cc1ccc(NC(=O)CSc2nnc(C)c3ccccc23)cc1	85267	OTRTXHZVVUNYLF-UHFFFAOYSA-N	323.421	3.977	0	50	DHAA	
OC1(c2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1	213616	NCLSWILESZMZNP-UHFFFAOYSA-N	319.807	3.963	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1	444642	MLCNZRGZHDOAGZ-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
CC(=O)c1cccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c1	474428	PBCIZQNIWDKCKR-LBPRGKRZSA-N	317.772	3.949	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ncccc1Cl	483332	FUJVVLKJIJYPSW-VIFPVBQESA-N	311.168	3.794	0	50	DHAA	
CCC(C(=O)Nc1ccccn1)(C(F)(F)F)C(F)(F)F	2276160	KUEOKYYTKMCWBQ-UHFFFAOYSA-N	300.202	3.541	0	50	DHAA	biogenic
CCOc1cc(C=O)ccc1OC(=O)c1ccccc1Cl	2597355	HNCJYVKMLOSXJZ-UHFFFAOYSA-N	304.729	3.770	0	50	DHAA	
CC(C)C(=O)Nc1nnc(SC/C=C/c2ccccc2)s1	3612805	WKOLKOHZLIMXKL-RMKNXTFCSA-N	319.455	3.938	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1	4841071	IPCSMUBCUPMTCG-UHFFFAOYSA-N	318.376	3.979	0	50	DHAA	
CCC(=O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	5768082	RASSCOORIKAIIR-INIZCTEOSA-N	322.360	4.000	0	50	DHAA	biogenic
O=C(Nc1ccc(Cl)cc1)c1cccnc1N1CCCCC1	13153110	QJFVJGZWNKKVJY-UHFFFAOYSA-N	315.804	3.978	0	50	DHAA	
Clc1ccc([C@H]2CN(c3cc(C4CC4)ncn3)CCO2)cc1	71749689	IDFSXTCMNHICKW-MRXNPFEDSA-N	315.804	3.585	0	50	DHAA	
CCCn1ccnc1CN1CCC[C@@H]1c1nc2ccc(C)cc2[nH]1	77419579	LPRQIDZJBZCIKK-QGZVFWFLSA-N	323.444	3.815	0	50	DHAA	
Cn1c(CN[C@@H]2CCC[C@@H]2c2ccccc2)nnc1C1CCC1	133668150	WRYWXIHDQRCXCU-IAGOWNOFSA-N	310.445	3.509	0	50	DHAA	
COC1CCC(CC(=O)Nc2ccc3nc(S)oc3c2)CC1	133808250	XYQCNIFWMHCAQQ-UHFFFAOYSA-N	320.414	3.650	0	50	DHAA	
c1ccc(N2CCC(NCCCOC3CCCCC3)CC2)cc1	162992983	WGRKSHRUCICTKO-UHFFFAOYSA-N	316.489	3.984	0	50	DHAA	
Cc1nc(C)c(-c2csc(NC(=O)[C@@H]3C[C@H]3C3CC3)n2)s1	176739182	VLIZLPPUBJZFEG-WDEREUQCSA-N	319.455	3.868	0	50	DHAA	
O=C(CSCc1cccs1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	240333248	FCLAPKWPJYMOOI-NZBFACKJSA-N	321.511	3.922	0	50	DHAA	
O=C(CN1CC[C@H]2CCCC[C@H]2C1)Nc1ccc(Cl)cc1	240454705	FYFVMLPYTYOCIF-KGLIPLIRSA-N	306.837	3.791	0	50	DHAA	
O=C(CC1CC(c2ccccc2)C1)N1CCC(CCCO)CC1	242106156	WHJQMQXAADUNNC-UHFFFAOYSA-N	315.457	3.581	0	50	DHAA	
CC(C)[C@@H](c1ccccc1)N1CCC(N2CCO[C@H](C)C2)CC1	242324328	ZADZANFZYYXYBD-XLIONFOSSA-N	316.489	3.569	0	50	DHAA	
Cc1cnc(CN2CCC3(CCc4ccccc43)CC2)c(C)c1O	253537132	ZCJWLLKDHQYSMG-UHFFFAOYSA-N	322.452	3.884	0	50	DHAA	
COCC1(N(C)C(=O)c2cccc(-c3cc(C)cc(C)n3)c2)CC1	299764778	LFWLFAFFLSDXTO-UHFFFAOYSA-N	324.424	3.616	0	50	DHAA	
CCCCn1nc(CC(C)C)nc1-c1cnc(O)c(Cl)c1	822888902	VIASVKXCFIJWOX-UHFFFAOYSA-N	308.813	3.698	0	50	DHAA	
CCN(C(=O)c1cnn(C(C)C)c1Cl)c1cccc(F)c1	858399590	BWKNHYFIEWLBLZ-UHFFFAOYSA-N	309.772	3.923	0	50	DHAA	
CCCCCc1nc(-c2ccncc2Cl)n([C@@H]2CCOC2)n1	1772814924	VJAKKSOYKAIMTN-GFCCVEGCSA-N	320.824	3.688	0	50	DHAA	
Cc1c(NC(=O)c2ccc(OCC3CC3)cc2)c[nH]c2nccc1-2	1875286059	LCLWQUIZTRQGPE-UHFFFAOYSA-N	321.380	3.864	0	50	DHAA	
COc1cc2c(cc1OC)C(=Cc1ccc(C)cc1)C(=O)OC2	2049251964	YIDGLCMYDHLEBC-UHFFFAOYSA-N	310.349	3.610	0	50	DHAA	biogenic
C[C@@H](NC(=O)Nc1ccnc(N(C)C)c1)c1coc2ccccc12	2325856322	KRVCFFFNRNEUSP-GFCCVEGCSA-N	324.384	3.777	0	50	DHAA	
N[C@@H]1Cc2ccccc2N(Cc2nc(-c3ccccc3)cs2)C1	2325857273	VSZIPPNFRAKCOP-MRXNPFEDSA-N	321.449	3.700	0	50	DHAA	
c1ccc2c(c1)CCCC[C@H]2CNCc1ccn2ccnc2c1	2325858664	WLRCSGSDORACPY-SFHVURJKSA-N	305.425	3.934	0	50	DHAA	
COc1cc(SC)ccc1C(=O)NCc1ccc(C)cc1	31799	DMUNFYXJAPETIU-UHFFFAOYSA-N	301.411	3.656	0	50	DHAA	
Cc1cc(C)c(C(N)=O)c(Nc2cc(Cl)ccc2Cl)n1	229620	GWGBKQZVZHGUMW-UHFFFAOYSA-N	310.184	3.848	0	50	DHAA	
COc1ccc2nc(NC(=O)/C=C/c3ccco3)sc2c1	277244	HXPDIVBSFYKSIP-FNORWQNLSA-N	300.339	3.550	0	50	DHAA	
CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)o2)cc1	2086441	BEEUOMXWBGZWOV-UHFFFAOYSA-N	301.342	3.797	0	50	DHAA	
c1ccc(-c2noc(CSc3nc4ccccc4[nH]3)n2)cc1	2488473	CGOZLIVIQCRWAG-UHFFFAOYSA-N	308.366	3.905	0	50	DHAA	
C/C=C/c1ccc(OCCOc2ccccc2C=O)c(OC)c1	2984133	SORGVHIGTOUPKF-ZZXKWVIFSA-N	312.365	3.999	0	50	DHAA	
CCCC[C@H](CC)CNC(=O)C(=O)Nc1ccc(C)c(C)c1	2988535	KDWKFWGVIILFKW-HNNXBMFYSA-N	304.434	3.575	0	50	DHAA	
Cc1ccnc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)c1	4841234	VRNVBZRWVFXKIR-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
FC(F)(F)[C@@](F)(Br)C(F)(F)Br	6827657	KTULQNFKNLFOHL-PVQJCKRUSA-N	309.829	3.597	0	50	DHAA	
C/C=C(\C)CN1CCC[C@H](C(=O)c2ccc(OC)cc2OC)C1	11814581	DRKSFIFSTIEDNU-JVDKPVQESA-N	317.429	3.565	0	50	DHAA	
Cc1ccc2[nH]cc(CCNC(=O)c3cc(F)ccc3F)c2c1	13961395	FATOXPDAKXEESO-UHFFFAOYSA-N	314.335	3.727	0	50	DHAA	
CN(C[C@@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCC1	15063814	KVTXUAPVDOLSBM-KRWDZBQOSA-N	304.453	3.565	0	50	DHAA	
CCn1nccc1[C@@H]1CCCN1C(=O)Nc1cc(C)cc(C)c1	21791757	CNMFCQFZJVBREN-INIZCTEOSA-N	312.417	3.889	0	50	DHAA	
C[C@H](CCc1ccc(O)cc1)NC1CC(C)(C)NC(C)(C)C1	32507758	ZQFJDABVFMZXCU-CQSZACIVSA-N	304.478	3.612	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1	71257460	NQJXCURWALTMNK-LBPRGKRZSA-N	301.390	3.677	0	50	DHAA	in-vitro
CCc1cc([C@H](C)Nc2nccc(-c3ccc(C)nc3C)n2)on1	71415577	YXXGURKXAVGEKX-ZDUSSCGKSA-N	323.400	3.879	0	50	DHAA	
COc1ccc([C@@H](O)[C@H](c2ccccc2)c2ccccn2)cc1	71767111	UJJIBJRDEZHVNN-WOJBJXKFSA-N	305.377	3.956	0	50	DHAA	
CCC[C@@H](Nc1nc(C)nc2c1c(C)nn2C)c1cccs1	72433375	VOZABNRTVNQUED-GFCCVEGCSA-N	315.446	3.995	0	50	DHAA	
CCCN1C[C@H]2CC[C@@H]1CN(Cc1c(F)cccc1Cl)C2	95390310	LPWQPDVRFJAZHT-UONOGXRCSA-N	310.844	3.785	0	50	DHAA	
Cc1noc(C)c1[C@H](C)CC(=O)N1CCC[C@H]1c1ccco1	155073757	DVPSMRBDSITYKZ-RISCZKNCSA-N	302.374	3.742	0	50	DHAA	
CCn1cc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)cn1	186186621	CEVVUTLHYIYYDW-JTQLQIEISA-N	317.780	3.780	0	50	DHAA	
CCC(=O)O[C@]1(Cc2ccc(CC)cc2)C[C@H](C)N(C)C[C@H]1C	248023658	KOYICGYXDCTHSW-GUXCAODWSA-N	317.473	3.844	0	50	DHAA	
Cc1ccc(C2CC(N[C@H]3CCO[C@@H]3c3cccnc3)C2)cc1	284662132	PPZJMMUTCVUHTE-GHBBCFCZSA-N	308.425	3.756	0	50	DHAA	
CO[C@H]1CC[C@@]2(OC)CCN(Cc3cc4ccccc4o3)[C@H]2C1	426597477	ZBLWTVWRTMGUMZ-ZYSHUDEJSA-N	315.413	3.591	0	50	DHAA	
Cc1ccc(-c2cccc(CN3CCC[C@@]4(CCNC4)C3)c2)o1	825197815	IGJGDNMFYDAYRD-FQEVSTJZSA-N	310.441	3.831	0	50	DHAA	
CSc1cc(C(=O)NCC[C@@H]2CCC(F)(F)C2)c(C)o1	889994902	DVCBFQOPYLQXLA-JTQLQIEISA-N	303.374	3.865	0	50	DHAA	
Cc1cc2ncc([C@@H](C)N[C@@H]3CCSC(C)(C)C3)c(C)n2n1	903283779	NAUIITDUAKGIKE-TZMCWYRMSA-N	318.490	3.671	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@@H](N)C3CCCCC3)ccc21	952984018	SPSNQSPUGSIBCJ-SFHVURJKSA-N	313.445	3.816	0	50	DHAA	
COCC1(CNc2cc(C)c3ccc(OC)cc3n2)CCC1	1529098357	BIZCCGURWKDVGB-UHFFFAOYSA-N	300.402	3.780	0	50	DHAA	
CCCCn1nc(C2CCCC2)nc1[C@@H]1CCn2nccc2C1	1857671077	MFFNMPYQOKQHTK-OAHLLOKOSA-N	313.449	3.662	0	50	DHAA	
CC1(C)CC2=NN(C(=O)c3ccco3)[C@H](c3ccccc3)[C@@H]2CO1	54398	XPWQEOGWPADSKG-RHSMWYFYSA-N	324.380	3.648	0	50	DHAA	
CCCn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21	196189	DTZBPRBRJGGRLW-UHFFFAOYSA-N	309.369	3.787	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2C)s1	467529	ILLJAARDFDKFAT-UHFFFAOYSA-N	313.835	3.539	0	50	DHAA	
Cc1cccc(C)c1OCC(=O)NCc1ccccc1Cl	613394	BDLGJMPUSURWHN-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
Cc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1F	2738221	BJCFBRNIVGLNFC-UHFFFAOYSA-N	302.227	3.702	0	50	DHAA	
O=C(O)c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12	4181664	NBUWTJDQENNHHB-UHFFFAOYSA-N	315.332	3.762	0	50	DHAA	
O=C(NCc1ccco1)c1cc2cc(Br)ccc2o1	4840487	HZDGNHVTXSWJJS-UHFFFAOYSA-N	320.142	3.718	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(NC(=O)C2CC2)cc1	4842441	OOAWNTKWLVXDMF-UHFFFAOYSA-N	324.380	3.686	0	50	DHAA	
COc1cc(CNC2C3CC4CC(C3)CC2C4)cc(OC)c1	4989547	ZTZCLZRBXRURAD-UHFFFAOYSA-N	301.430	3.618	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)C)c1nc(-c2ccccc2Cl)no1	4998092	FXLBZYABTSVWFT-SECBINFHSA-N	307.781	3.613	0	50	DHAA	
C[C@H](NC(=O)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1	6249768	FHVMOHWTLMVFKD-ZETCQYMHSA-N	315.241	3.873	0	50	DHAA	
S=C(NCCc1ccccc1)NCc1cccc(Cl)c1	7571305	PCQVKSIOHJUMFM-UHFFFAOYSA-N	304.846	3.547	0	50	DHAA	
O=C(CCc1ccc2c(c1)OCO2)Nc1ccccc1Cl	10404497	WECBOJAFTBJVFJ-UHFFFAOYSA-N	303.745	3.640	0	50	DHAA	
CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(CC)C1	12298106	FRHPKCMCJFZULK-BEBFYNPSSA-N	301.430	3.755	0	50	DHAA	
Cn1ccnc1CN1CCC[C@H](CCc2c(F)cccc2F)C1	12316421	PNCFMTSEOFNUSK-CQSZACIVSA-N	319.399	3.543	0	50	DHAA	
C[C@H](NC(=O)Nc1ccccc1Br)c1ccncc1	13745372	MQQJTVMCXAACEL-JTQLQIEISA-N	320.190	3.727	0	50	DHAA	
CCCn1ncc(C)c1NC[C@]1(c2cccc(F)c2)CCOC1	19217834	TZUFHPXWRKFCQD-GOSISDBHSA-N	317.408	3.511	0	50	DHAA	
CC[C@@H](CO)N(Cc1cc(C(C)(C)C)n[nH]1)Cc1cccs1	55153543	FSKVLZLFPRDRTP-AWEZNQCLSA-N	321.490	3.542	0	50	DHAA	
COc1ccc([C@@H](C)c2ccccc2)cc1C(=O)CCC(=O)O	71770761	MVSXBEHXWIMCBV-ZDUSSCGKSA-N	312.365	3.895	0	50	DHAA	
Cc1cc(C)n([C@H]2CCN(Cc3cc(-c4ccccc4)no3)C2)n1	72143104	YBBFKSJVQGCANT-KRWDZBQOSA-N	322.412	3.602	0	50	DHAA	
C=Cc1ccc(NC(=O)N2CCCC[C@H]2CN2CCCC2)cc1	96131425	ZMTPOSZMXVZJII-SFHVURJKSA-N	313.445	3.812	0	50	DHAA	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12	139137750	IOAPGVUKUHBJPI-NZPGVSJUSA-N	303.361	3.541	0	50	DHAA	
Cc1csc(CN2CCCCC[C@H]2C[C@@H](O)c2ccco2)n1	221868077	PDCDDWPMQCJPNE-LSDHHAIUSA-N	320.458	3.913	0	50	DHAA	
c1ccc(CN2C[C@@H]3CC[C@H](NCc4ccsc4)[C@H]3C2)cc1	222241381	JOLRAJSQTZKBJR-FHWLQOOXSA-N	312.482	3.748	0	50	DHAA	
CCc1cncc(C(=O)NC2(Cc3ccccc3)CCCC2)c1	622509572	GNCPHKYLGITTHH-UHFFFAOYSA-N	308.425	3.929	0	50	DHAA	
C[C@H](NC(=O)N1CCCC2(CCCC2)CC1)c1ccnc(O)c1	664961997	NGJFCUPEYKPXEM-AWEZNQCLSA-N	317.433	3.604	0	50	DHAA	
O=C(Cc1ccc(F)cc1Cl)Nc1ccnn1C1CCCC1	769166985	MDUFPYYHCUFLTN-UHFFFAOYSA-N	321.783	3.972	0	50	DHAA	
C[C@@H](OC(=O)c1cccc2nn[nH]c12)c1ccc(F)c(Cl)c1	800205262	FQIUNZRADMZVBW-MRVPVSSYSA-N	319.723	3.668	0	50	DHAA	
Cc1ccc([C@H](C)C(=O)N(C)Cc2cc(-c3ccccc3)n[nH]2)o1	890458115	LYULXQNKFMWHKR-AWEZNQCLSA-N	323.396	3.740	0	50	DHAA	
CC(C)OCc1cc(C(=O)N2CC(C3CCC3)C2)ccc1F	952845471	YSAPFKYHIVIFCK-UHFFFAOYSA-N	305.393	3.623	0	50	DHAA	
COc1ccc(F)cc1-c1ccc(-c2nc(=O)cc(C)[nH]2)cc1	1506411057	HDNYQIFTYUKKMN-UHFFFAOYSA-N	310.328	3.560	0	50	DHAA	
CC[C@@H](Nc1ccc(C(=O)N(C)C)cn1)c1ccc(C)cc1C	1704297618	CDRMRRYHOYOFAE-QGZVFWFLSA-N	311.429	3.963	0	50	DHAA	
Cc1csc(-c2cccc(N=c3[nH]cnc4cnccc34)c2)n1	2325854874	ZUKOFRJFRWLPEK-UHFFFAOYSA-N	319.393	3.622	0	50	DHAA	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2C)cc1	74873	WKEVYHPCKWSNAZ-UHFFFAOYSA-N	319.426	3.818	0	50	DHAA	
CCOC(=O)c1nnsc1Sc1ccc(Cl)cc1	169418	LSMQTEYOAVHDNS-UHFFFAOYSA-N	300.792	3.519	0	50	DHAA	
CN(CCOC(=O)c1cccc(Cl)c1)Cc1ccccc1	314947	MOQSACZHJKHRFA-UHFFFAOYSA-N	303.789	3.629	0	50	DHAA	
COc1cccc(-n2c(C)c3c(OC)cccc(=O)c3c2C)c1	488135	KGONFWPDBWNIGD-UHFFFAOYSA-N	309.365	3.625	0	50	DHAA	biogenic
O=C(C[C@@H](c1ccc(F)cc1)c1ccco1)N1CCCCC1	546565	DVHYAUZLUWODBK-INIZCTEOSA-N	301.361	3.953	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3)ccc12	1214082	QXUCCPZPSBZBCN-JXMROGBWSA-N	305.333	3.753	0	50	DHAA	
CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21	1906908	LHOFTARJKUMVFG-UHFFFAOYSA-N	323.396	3.679	0	50	DHAA	
CN(C)C1(CNC(=O)c2ccc(C(C)(C)C)cc2)CCCCC1	8673893	MARZWZPSESQREA-UHFFFAOYSA-N	316.489	3.978	0	50	DHAA	
Cc1ccc2c(c1)CN(C(=O)c1ccc(F)c(F)c1)C[C@@H](C)O2	11880438	ZKAHJTGOGQOXLU-GFCCVEGCSA-N	317.335	3.697	0	50	DHAA	
CC[C@H]1CCc2sc(C(=O)NCc3ccccn3)cc2C1	12545117	FBBAYKIZERPSDJ-LBPRGKRZSA-N	300.427	3.588	0	50	DHAA	
CCCc1cc(C(=O)OCC)c(NC(=O)c2ccncc2)s1	13326844	VBJYEFPMHRQZKW-UHFFFAOYSA-N	318.398	3.525	0	50	DHAA	
CCN1CCN(Cc2ccc(-c3ccccc3C)cc2)CCC1=O	14989694	PCHVSDGTWRZWNX-UHFFFAOYSA-N	322.452	3.716	0	50	DHAA	
COc1ccccc1Oc1ccc(NC(=O)[C@@H]2CCCO2)cc1	16303594	WZNLWECUNAFOMP-KRWDZBQOSA-N	313.353	3.605	0	50	DHAA	
CCC1(CC)C[C@H]1C(=O)N1CCCC[C@@H]1CCn1ccnc1C	20586666	ALKYUQOTAKVKIY-SJORKVTESA-N	317.477	3.789	0	50	DHAA	
CC(=C(Cl)Cl)/C(Br)=C(\Br)CO	25627047	HBOOJVWQFQMOJZ-SNAWJCMRSA-N	324.827	3.689	0	50	DHAA	
CC(C)n1ncc2c(C(=O)Nc3ccccn3)cc(C3CC3)nc21	27653785	RRTBULTUZAUHEQ-UHFFFAOYSA-N	321.384	3.537	0	50	DHAA	
O=[S@@](CCc1ccccc1Br)c1ccccc1	43214788	QSIOGRNYIYRFDW-QGZVFWFLSA-N	309.228	3.799	0	50	DHAA	
CC[C@H](C)N(Cc1cccnc1)C(=O)c1cccc(Cl)n1	55088940	FOFFNLHMIYTFOQ-LBPRGKRZSA-N	303.793	3.571	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N(C)[C@@H](C)c1cccnc1	67946834	ZKWXVPKTIALXSR-ZDUSSCGKSA-N	318.804	3.642	0	50	DHAA	
CC(C)c1ccccc1NC(=O)N1CCO[C@@H](C(F)(F)F)C1	71712069	IYQMGBAZLSQIHH-CYBMUJFWSA-N	316.323	3.605	0	50	DHAA	
CC(C)n1ncc2c1NC(=O)C[C@@H]2c1ccc(C(F)(F)F)cc1	72117720	QTQZCTODEFVPTB-GFCCVEGCSA-N	323.318	3.957	0	50	DHAA	
O=C(CC(=O)c1ccccc1)CC(=O)c1ccc(Cl)cc1	100629252	HHIALBZHOOYCLT-UHFFFAOYSA-N	300.741	3.755	0	50	DHAA	
c1ccc(NCCCNCc2c[nH]nc2-c2ccccc2)cc1	124220523	AUKVUSIFJQELNE-UHFFFAOYSA-N	306.413	3.669	0	50	DHAA	
C[C@H]1C[C@@H](Nc2ccccc2OCC(F)(F)F)CCN1C	127859176	XCCGGIRRAMMMSR-RYUDHWBXSA-N	302.340	3.522	0	50	DHAA	
O=C(Nc1nncs1)N[C@H](c1ccc(Cl)cc1)C1CCC1	171645899	QXUVQIPBULZJCH-LBPRGKRZSA-N	322.821	3.854	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N1CCc2c(F)cc(F)cc21	225603433	KXIHJTMWXOQJDL-UHFFFAOYSA-N	320.339	3.663	0	50	DHAA	
C[C@H](NC(=O)C1C[C@@H]2CC[C@H](C1)C2=O)[C@H](C)C1CCCCC1	239807456	CSCBDSZYSCKVBD-LELATDSJSA-N	305.462	3.713	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@H](Nc3ccccc3)C2)ccc1F	373079396	VKXDDYKKTYWHIC-INIZCTEOSA-N	313.376	3.852	0	50	DHAA	
Cc1cccc(CN(Cc2ccccc2)C(=O)[C@H]2CC2(C)C)n1	825230654	QLZVYDJAGKYDCH-GOSISDBHSA-N	308.425	3.965	0	50	DHAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)C1CCCCC1	827726872	ROGYXSOJBORAIB-OAHLLOKOSA-N	303.402	3.763	0	50	DHAA	
FCCn1cc(Nc2ccnc(-c3cccc(Cl)c3)n2)cn1	1655677810	LHTWUSLZMCFGSM-UHFFFAOYSA-N	317.755	3.707	0	50	DHAA	
C[C@@H]1Cc2cc(-n3ccnc3-c3ccncc3Cl)ccc2O1	1772804710	DJPOTNDEUXRSJE-LLVKDONJSA-N	311.772	3.911	0	50	DHAA	
Cc1cc(-c2nccn2[C@H]2CC(C)(C)Oc3ccccc32)n[nH]1	1857674668	SCZWTWXTUWDMTL-HNNXBMFYSA-N	308.385	3.732	0	50	DHAA	
Cc1ccc2c(c1)[C@H](C(=O)Nc1ccc(C[C@@H](C)C(=O)O)cc1)C2	1875268940	LYZRODUVUBKUPR-FZKQIMNGSA-N	323.392	3.537	0	50	DHAA	
Cc1ncc(-c2cc(Cl)cc(C)c2OC2CCNCC2)o1	1875329523	AXDDYDZOQIOMCT-UHFFFAOYSA-N	306.793	3.743	0	50	DHAA	
CC[C@H](C)c1nc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1	1875354922	TVOXAEAFXFSMHP-NSHDSACASA-N	323.418	3.507	0	50	DHAA	
Fc1ccc(CNc2ccc3c(c2)CNCC3)c2ncccc12	2332239263	BMBQEXOXLQDYGQ-UHFFFAOYSA-N	307.372	3.632	0	50	DHAA	
Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1	239593	HZMGFQCKYSOLJG-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
COc1ccc(OC)c(NC(=S)NC2CCCCCC2)c1	306504	LWEQKINHJPCUFI-UHFFFAOYSA-N	308.447	3.713	0	50	DHAA	
COc1ccc(-c2cc(C(=O)O)c3cc(C)ccc3n2)cc1OC	416412	YOMZOJBFPXHVHU-UHFFFAOYSA-N	323.348	3.926	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccc3ccccc3c2)s1	450744	QSHTUAWNYPRAKQ-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
FC(F)(F)Oc1ccc(-n2cc(Br)cn2)cc1	1430689	APKJRGMRUBXUAS-UHFFFAOYSA-N	307.069	3.533	0	50	DHAA	
COc1ccc(CNC(=O)Cc2c(Cl)cccc2Cl)cc1	2789176	VCBYACLGVLMTGR-UHFFFAOYSA-N	324.207	3.861	0	50	DHAA	
Cc1cc(C)c(C)c(OCCOCCNCc2ccccc2)c1	2822005	GSKHOQBJOCBFOO-UHFFFAOYSA-N	313.441	3.797	0	50	DHAA	
Cc1ccc(OCCCCn2cnc3ccccc3c2=O)cc1	2863260	YGYXCJKVLSTKJI-UHFFFAOYSA-N	308.381	3.564	0	50	DHAA	
Cc1nc2cc(NC(=O)c3ccccc3C(=O)O)ccc2s1	3152627	VOODFKZOLGKOHB-UHFFFAOYSA-N	312.350	3.555	0	50	DHAA	
CCCCOP(=O)(CC(=O)N(CC)CC)OCCCC	4949572	SGGUHCSKZHSULP-UHFFFAOYSA-N	307.371	3.681	0	50	DHAA	in-vitro
CCCCCOc1ccc([C@H]2SC(=O)NC2=O)cc1OCC	5820738	CRPGRUONUFDYBG-CQSZACIVSA-N	323.414	3.678	0	50	DHAA	in-man
Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCCC1	6187126	PSRDLOLVJOQYHG-UHFFFAOYSA-N	315.442	3.690	0	50	DHAA	
Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)C(C)(C)C	6662661	SADMYUCXSXDXHV-UHFFFAOYSA-N	300.358	3.825	0	50	DHAA	
Cc1cc(C)cc(C(=O)NCc2nc(-c3cccc(C)c3)no2)c1	6698060	WTJLKCVIDKFCEX-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
Cn1ccnc1CN1CCC[C@H](CCc2ccc(F)cc2F)C1	11663339	PMZBFNXYHOFBAW-CQSZACIVSA-N	319.399	3.543	0	50	DHAA	
O=C(CC1CCCC1)N1CCC[C@@H](Nc2cccc(F)c2)C1	12579826	RFFSQGPYUQWLHK-QGZVFWFLSA-N	304.409	3.809	0	50	DHAA	
Cc1cc(CNC(=O)NCc2ccco2)c2[nH]c(C)c(C)c2c1	12590823	UGBZKDPMDGYSQH-UHFFFAOYSA-N	311.385	3.686	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](CCc3ccccc3F)C2)no1	15065444	PSEYPOYJNFXNKN-CQSZACIVSA-N	316.376	3.607	0	50	DHAA	
COc1cccc2c(NC(=O)c3ccccc3F)cc(C)nc12	16651687	OTPANPGKXMKMIR-UHFFFAOYSA-N	310.328	3.943	0	50	DHAA	
Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1C	18145926	QAYIDJSHBSDJRM-TXEJJXNPSA-N	309.475	3.587	0	50	DHAA	
Cc1ccccc1-c1nc(CN2CCCC[C@H]2CCO)c(C)o1	20149249	QKKXCEMZYUNHMR-INIZCTEOSA-N	314.429	3.695	0	50	DHAA	
O=C(c1ccccc1)[C@@H]1CCC[C@H](C[C@H](O)c2ccccc2)N1	25559163	CNWKJIFYKGLTLI-QYZOEREBSA-N	309.409	3.504	0	50	DHAA	
O=S(=O)(c1ccccc1)N1CCC[C@@H]1c1ccc(Cl)cc1	28043347	OBQGFKZKOZCQEZ-MRXNPFEDSA-N	321.829	3.866	0	50	DHAA	
COc1cccc(C)c1C(=O)N1CCO[C@H](CCCC(C)C)C1	71756832	ROCAQBFVZLDMQQ-MRXNPFEDSA-N	319.445	3.671	0	50	DHAA	
CCc1[nH]c2c(CNC(=O)NC(C)(C)C)cc(C)cc2c1C	71765282	PSYIGMLUFVEBKV-UHFFFAOYSA-N	301.434	3.945	0	50	DHAA	
CN(C)CC[C@H]1CCCCN1Cc1c(Cl)cncc1Cl	72428626	MQFBBVUIHFJFFS-GFCCVEGCSA-N	316.276	3.695	0	50	DHAA	
Clc1ccc(CN2CCN([C@@H]3C[C@H]4CC[C@H]3C4)CC2)cc1	101852329	IMWQSUXPHZJAIV-XYJFISCASA-N	304.865	3.646	0	50	DHAA	
Cc1cnc(NC(=O)N[C@H]2CCCc3cc(F)ccc32)s1	156246838	AZLFPINEKHACTG-ZDUSSCGKSA-N	305.378	3.790	0	50	DHAA	
COC(=O)c1cc(CNCc2c(C)c(C)c(C)c(C)c2C)c[nH]1	158864200	WKLCEHDOOLLXEK-UHFFFAOYSA-N	314.429	3.633	0	50	DHAA	
C[C@H](Cc1nc(-c2ccccn2)cs1)n1cc(Cl)cn1	170088839	XQRBWDVBMAAPDN-SNVBAGLBSA-N	304.806	3.859	0	50	DHAA	
Cc1nsc(NC(=O)[C@@H]2C[C@@H]2c2ccc3ccccc3c2)n1	170643512	ATGATGVZDHDUER-HUUCEWRRSA-N	309.394	3.742	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1c(Cl)cncc1Cl	215622178	UZZLDQYVROOOBU-UHFFFAOYSA-N	316.257	3.828	0	50	DHAA	
O=C(c1cc(Cl)ccc1F)N1CCCC[C@H]1CN1CCCC1	223697690	QVYJYBJLIMYSNU-AWEZNQCLSA-N	324.827	3.570	0	50	DHAA	
Cc1cc(C)c2c(c1)N(C(=O)C[C@H](N)c1ccccc1)CCC2	237617839	SREAERMNVKVRKI-SFHVURJKSA-N	308.425	3.673	0	50	DHAA	
CC1(C)OC[C@H](CCOC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)O1	252517171	BGHRKSKSXNPMNS-SOUVJXGZSA-N	324.804	3.528	0	50	DHAA	
O=C(O)[C@H]1CCCCN1Cc1ccc(F)c(-c2cccs2)c1	263442791	WZQXQHAOQAHXSS-OAHLLOKOSA-N	319.401	3.993	0	50	DHAA	
CC(=O)N1CCC[C@H](c2nc(-c3cccc(F)c3)c(C)s2)C1	416399315	DEVSSEDFNZXEGA-AWEZNQCLSA-N	318.417	3.984	0	50	DHAA	
Cn1ccc2cc(CN3CCC(Oc4ccncc4)CC3)ccc21	825640381	NBPKVHYIVKDBLQ-UHFFFAOYSA-N	321.424	3.617	0	50	DHAA	
Cc1ccc(NC(=O)C2CCCC2)cc1NC(=O)c1ccco1	827720733	JZIMZKXGIMUOPU-UHFFFAOYSA-N	312.369	3.969	0	50	DHAA	
O=C(c1noc2c1CCCC2)N(c1nc2ccccc2o1)C1CC1	905872066	OZKLITVLYVHSNE-UHFFFAOYSA-N	323.352	3.504	0	50	DHAA	
c1ccc(-c2ncc(CN3CCOC[C@@H]3c3ccco3)o2)cc1	929664276	BGQHPOJEVVRVGG-MRXNPFEDSA-N	310.353	3.508	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)C(C)(C)Nc1ccc(C)cc1	1506400874	AKIGSBNAPCLBMP-QGZVFWFLSA-N	318.461	3.603	0	50	DHAA	
CSCc1ccc(C(=O)Nc2cc(C)nn2[C@H](C)C2CC2)o1	1529092770	XWNRBWBUKVHKHU-LLVKDONJSA-N	319.430	3.871	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccc(C)cc2F)C[C@H](C2CC2)O1	1529180462	JKVGIKQFLFSNPJ-CRAIPNDOSA-N	319.420	3.944	0	50	DHAA	
Brc1ccc2c(c1)CCCC[C@H]2NCc1cocn1	1616038415	CTGOMURSLREDEX-OAHLLOKOSA-N	321.218	3.994	0	50	DHAA	
CC(C)CNCc1ccc(-c2ccc([C@H]3CNC(=O)C3)cc2)cc1	1875246662	JKDQVCOGXXKCRL-HXUWFJFHSA-N	322.452	3.703	0	50	DHAA	
Cc1ncsc1CCCOc1cccc2c1CCCC(=O)N2	1875280941	HPDDTDFLBDKFSD-UHFFFAOYSA-N	316.426	3.738	0	50	DHAA	
O=C(c1cc(F)cc2cc[nH]c12)N1CC[C@H](c2ccccc2)C1	1875336792	MQVLVXJEVJHAEW-HNNXBMFYSA-N	308.356	3.937	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)cs1	1875381031	HZAUZRLDBFWLTC-BEFAXECRSA-N	300.427	3.592	0	50	DHAA	
C[C@]1(c2cn([C@H]3CCCc4c(F)cc(F)cc43)nn2)CCCO1	2325770677	XRRCMAQNMSTBDD-DOTOQJQBSA-N	319.355	3.508	0	50	DHAA	
COc1cc(C(F)(F)F)ccc1-c1cnn(-c2ccccn2)c1	2325854052	MEMQSGQYZRHGTJ-UHFFFAOYSA-N	319.286	3.962	0	50	DHAA	
CCC1=NO[C@@H](CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)C1	2325865214	SJGZBHJXDWUULX-FZKQIMNGSA-N	314.429	3.688	0	50	DHAA	
CC(C)C(=O)N[C@H](Oc1ccccc1)C(Cl)(Cl)Cl	241435	AQVWFACCXYTVLJ-LLVKDONJSA-N	310.608	3.534	0	50	DHAA	
COc1ccc2nc(NC(=O)c3ccccc3OC)sc2c1	296799	JSRPVKKNEAUTNV-UHFFFAOYSA-N	314.366	3.566	0	50	DHAA	
CCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C)cc1)C2	427728	IXXDMAJFNWYZFW-AWEZNQCLSA-N	311.381	3.721	0	50	DHAA	
COc1ccccc1CNC(=O)COc1cccc2ccccc12	441775	MWZMDRLJVMBLEE-UHFFFAOYSA-N	321.376	3.544	0	50	DHAA	
Cc1occc1C(=O)Nc1ccc(NC(=O)c2ccoc2C)cc1	475979	LECKPVLXMBZNHK-UHFFFAOYSA-N	324.336	3.994	0	50	DHAA	
C[C@@H](O)c1nc2ccccc2n1Cc1c(F)cccc1Cl	572472	BITNFBMDDYSJPX-SNVBAGLBSA-N	304.752	3.930	0	50	DHAA	
OCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1	1926879	KSPYOJGKPRPFQJ-UHFFFAOYSA-N	316.788	3.651	0	50	DHAA	
CC[C@H](NC(=O)c1cncc(Br)c1)c1ccccc1	2990915	GSONOHQUYCWEFY-AWEZNQCLSA-N	319.202	3.725	0	50	DHAA	
COc1ccc(C)cc1NC(=O)c1cc(Cl)ccc1OC	3567118	MKCQWSGPJHBZOT-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
COc1ccc(C)cc1C(=O)[C@@H]1C[C@@H](C(=O)O)C(C)(C)[C@@H]1C	4197576	KRNMUMVLRVSPQF-BZPMIXESSA-N	304.386	3.569	0	50	DHAA	
COc1ccc2c(c1)[C@H](C1C(=O)CCCC1=O)c1ccccc1O2	4370112	QMVNTVIHMAHSLD-LJQANCHMSA-N	322.360	3.871	0	50	DHAA	
CN(CCC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1	4724776	AVQXSVWNHJNMRC-UHFFFAOYSA-N	302.805	3.801	0	50	DHAA	
Fc1cc(F)cc(-n2ncc3c2CCC[C@H]3NCC2CC2)c1	12432903	BCVLFDRRPFMNSD-MRXNPFEDSA-N	303.356	3.528	0	50	DHAA	
CC(=O)c1cc2c(cc1O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1CC2	15252718	SAGXNMAORPXGSC-NEWSRXKRSA-N	316.397	3.690	0	50	DHAA	biogenic
CCC(C)(C)c1ccc(OCCCCN2CCN(C)CC2)cc1	20118405	CJRUPPNQTVJBTO-UHFFFAOYSA-N	318.505	3.781	0	50	DHAA	
Cc1ccc(N2CCN(Cc3ccc(F)c(F)c3)CC2)cc1	55291987	KBZDDDDRLGVZHU-UHFFFAOYSA-N	302.368	3.595	0	50	DHAA	
Cc1nccn1CC[C@@H]1CCCCN1Cc1ccc(Cl)nc1	67490231	LWZAJJXRODXEPW-INIZCTEOSA-N	318.852	3.685	0	50	DHAA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)CC1CCN(C)CC1	71375571	PJBMMEVGNHXLNB-MRXNPFEDSA-N	316.489	3.591	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(C(=O)Nc2ccc(C)cc2)C1	91769878	DIJRHAPTRQFOFT-HNNXBMFYSA-N	312.417	3.623	0	50	DHAA	
O=C(Nc1scnc1-c1ccccc1)[C@@H]1COc2ccccc21	113040885	PZYDRZYGTWFHKA-CQSZACIVSA-N	322.389	3.925	0	50	DHAA	
CCCn1cc(-c2nc(Cc3ccccc3Cl)no2)cn1	180776617	JSHGJGFANSYZAJ-UHFFFAOYSA-N	302.765	3.587	0	50	DHAA	
CCc1cnccc1C(=O)Nc1ccc(C)c(OCC(F)F)c1	182532269	KTYCQJZGVGSRHE-UHFFFAOYSA-N	320.339	3.849	0	50	DHAA	
COC[C@@H](C)Oc1ccc(Cl)cc1NCc1cscn1	190369121	JLEGIJARHRIQHZ-SNVBAGLBSA-N	312.822	3.822	0	50	DHAA	
CC[C@H](NC(=O)c1cccc(-c2ccc(C)o2)c1)C1CC(O)C1	222891892	KITGHKHEPYGNMW-JCYILVPMSA-N	313.397	3.534	0	50	DHAA	
Cc1nc(CN(C)C[C@H]2CCCN2Cc2ccccc2)cs1	244884336	YKIDILLWTLNBRV-GOSISDBHSA-N	315.486	3.548	0	50	DHAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCc2[nH]c3ccc(F)cc3c2C1	248535112	XLYCJGHXYITMCG-OBJOEFQTSA-N	312.388	3.628	0	50	DHAA	
CC(C)[C@@H]1OCC[C@@H]1c1nc([C@H]2CCO[C@@H]2C(C)(C)C)no1	252509735	YUMGVBOBJHJBND-XUXIUFHCSA-N	308.422	3.517	0	50	DHAA	
CSc1ccc(NC(=O)N[C@H](C)c2cnn(C)c2)cc1Cl	267016529	BJXUNJVOTGBUPT-SECBINFHSA-N	324.837	3.678	0	50	DHAA	
O=[N+]1C(c2cccc(C(F)(F)F)c2)=CN(O)[C@@H]2CCCC[C@H]21	334157312	IQSMOYZICQIYJL-CHWSQXEVSA-N	313.299	3.799	0	50	DHAA	
C[C@@H](NC(=O)c1cc2cc(F)ccc2n1C)C1=CCCCC1	670463497	DFDJJKAFTZKZBF-GFCCVEGCSA-N	300.377	3.936	0	50	DHAA	
COc1cc(F)cc(C[C@H](C)N[C@@H](C)c2cc(OC)ccn2)c1	926555345	NFSZFHNZYVWSSH-STQMWFEESA-N	318.392	3.520	0	50	DHAA	
CC1(c2noc(Cc3csc(-c4cccnc4)n3)n2)CCC1	1616037408	ANRTUOAFXNQUJO-UHFFFAOYSA-N	312.398	3.621	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc2n[nH]cc2c1)[C@H](C)c1ccccc1	1775996479	HXFSSTPCRVHTOI-STQMWFEESA-N	308.385	3.877	0	50	DHAA	
CC[C@@H](c1ccnn1C)n1ccnc1-c1cccc2cnccc12	1857686038	FPSSRGWDPDDWCE-KRWDZBQOSA-N	317.396	3.831	0	50	DHAA	
Cc1nc2ccc(CN3Cc4ccccc4[C@@H](N)C3)cc2s1	2325777663	TUHSCJCPBLKXOM-INIZCTEOSA-N	309.438	3.620	0	50	DHAA	
O=C(CCC1CCCC1)Nc1ccc(NC(=O)C2CCC2)cn1	2325822953	YETMCZFMJVMWSA-UHFFFAOYSA-N	315.417	3.729	0	50	DHAA	
Brc1cnncc1OCC[C@@H]1CCc2ccccc21	2332239337	IEZLGMJIBGABTD-LBPRGKRZSA-N	319.202	3.738	0	50	DHAA	
O=C(NCc1cccnc1)C1c2ccccc2Oc2ccccc21	182621	SXUDLOFXPWLBSZ-UHFFFAOYSA-N	316.360	3.636	0	50	DHAA	
CCC(=O)N[C@@H](Sc1ccc(C)cc1)C(=O)c1ccccc1	390659	NTQBXQXRAWIXDW-SFHVURJKSA-N	313.422	3.822	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)Nc1ccc(CCO)cc1	400379	HOCBQYZEQHGBRF-UHFFFAOYSA-N	304.777	3.827	0	50	DHAA	
COC(=O)c1c(C)oc2ccc(OCC(=O)c3ccccc3)cc12	407213	WZJBSKHXLKFNAE-UHFFFAOYSA-N	324.332	3.790	0	50	DHAA	
Cc1nnc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)s1	474717	USVQNSQLZFLECL-JXMROGBWSA-N	301.415	3.796	0	50	DHAA	
CCOC1=N[C@@H]2Nc3ccccc3N(CC)[C@@H]2[C@@H]1c1ccccc1	758216	BRXLCVAVCONCQE-OTWHNJEPSA-N	321.424	3.866	0	50	DHAA	
Cc1cc(Br)cc(C)c1I	2243464	BSIRLLZFIVAHES-UHFFFAOYSA-N	310.960	3.671	0	50	DHAA	in-vitro
O=C(NCCSCc1ccco1)Nc1cccc(Cl)c1	2875494	VYUGKFHTTXIXGB-UHFFFAOYSA-N	310.806	3.988	0	50	DHAA	
O=C(/C=C/c1ccc(F)cc1)NCCSCc1ccccc1	2982345	FXJVFLZGOLQDFQ-DHZHZOJOSA-N	315.413	3.889	0	50	DHAA	
O=S(=O)(NC1CCCCC1)c1ccc(Cl)c(Cl)c1	4820693	QHPMJRVAEWELCX-UHFFFAOYSA-N	308.230	3.604	0	50	DHAA	
Cc1ccnc(NC(=O)[C@H](C)Oc2cc(C)ccc2Cl)c1	13331046	BPYFVFHBPIPSIZ-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
Cc1cccc(NC(=O)c2cn3c4c(cccc4c2=O)CCC3)c1	22235189	FFLCEPQBOVVAEA-UHFFFAOYSA-N	318.376	3.508	0	50	DHAA	
c1cc(-c2ccn(C[C@@H]3CCCO3)n2)cc(-c2nccs2)c1	23214051	RWTNAEWCIYRKBH-HNNXBMFYSA-N	311.410	3.853	0	50	DHAA	
c1ccc(Nc2nc(N[C@H]3C[C@H]4CC[C@@H]3C4)c3nc[nH]c3n2)cc1	27645674	SLLSODGWHDUMRG-SCRDCRAPSA-N	320.400	3.697	0	50	DHAA	in-vitro
CC(C)(C)OC(=O)N1CCc2ccc(Br)cc2C1	34753952	PWPKRLMPHNRWHK-UHFFFAOYSA-N	312.207	3.742	0	50	DHAA	in-vitro
O=C(Nc1ccc2nc[nH]c2c1)c1ccc(Br)cc1	40282898	LSOJJRDMMHFUDP-UHFFFAOYSA-N	316.158	3.578	0	50	DHAA	
CC(C)Cc1cn(C2CCN(C3CCCCCC3)CC2)nn1	48212321	CZDSMWXZTBPJFB-UHFFFAOYSA-N	304.482	3.836	0	50	DHAA	
CCCn1cc(-c2ccnc(NCc3cccc(C)c3)n2)c(C)n1	48422326	VUXSGPXFLGUMAI-UHFFFAOYSA-N	321.428	3.979	0	50	DHAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccccc1C(F)(F)F	55543715	MQODCIHAJKQGSP-AWEZNQCLSA-N	315.335	3.623	0	50	DHAA	
CCN(CC)Cc1cccc(C(=O)Nc2ccc3cn[nH]c3c2)c1	67965682	OSDCEQINTBYKDE-UHFFFAOYSA-N	322.412	3.657	0	50	DHAA	
COc1ccc(C(C)C)cc1CN1CCC[C@@H](N(C)C)CC1	72168619	CODKUZXTCOSLIY-GOSISDBHSA-N	304.478	3.735	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@H](c3ccccc3C)C2)no1	77453951	OQRONTFHPNOZKQ-HNNXBMFYSA-N	312.413	3.955	0	50	DHAA	
CCc1ccccc1OC1CN(C(=O)c2ccc3occc3c2)C1	91663111	ZZSFFPPNOWMYLO-UHFFFAOYSA-N	321.376	3.899	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)c2cc(C)nc3ccccc23)C1	96141467	VIGXNBCPUWEZOS-AWEZNQCLSA-N	314.454	3.758	0	50	DHAA	
O=C(CCc1ccc(OC(F)F)cc1)N1CCc2ccccc21	122120626	RMCKHALPVITZKN-UHFFFAOYSA-N	317.335	3.810	0	50	DHAA	
Cc1ccc(S(=O)(=O)n2ccc3c(Cl)cccc32)cc1	136933537	NDOGSZQEUDSEAI-UHFFFAOYSA-N	305.786	3.840	0	50	DHAA	in-vitro
O=C(c1cc(F)c(O)c(Cl)c1)N1CC2(CC2)c2ccccc21	194743595	JRAZDELWHWXVIP-UHFFFAOYSA-N	317.747	3.877	0	50	DHAA	
CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(C)cc1	244828553	TYGPEXZRJYGQCT-USXIJHARSA-N	315.413	3.858	0	50	DHAA	
Cc1nnc(CN2CCC[C@@H](c3ccc(Cl)cc3)C2)s1	299801022	WYGHNQIHSGLSDM-CYBMUJFWSA-N	307.850	3.880	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)nc1)[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	626300166	PLDKWZIDWGLBDI-AEGPPILISA-N	318.298	3.625	0	50	DHAA	
CCOc1ccc([C@H](CC)NC(=O)c2ccn(C(F)F)n2)cc1	822656478	NMEGAUFQWCXICT-ZDUSSCGKSA-N	323.343	3.558	0	50	DHAA	
CCN(C(=O)N1CCC[C@H](c2c[nH]c3ncccc23)C1)C(C)C	874435391	QWFMBNZJGAEGKV-AWEZNQCLSA-N	314.433	3.593	0	50	DHAA	
C[C@@]1(Cc2ccccc2)CCCN1Cc1cccn2ccnc12	2325859300	UTAGFOCPLJDSTC-FQEVSTJZSA-N	305.425	3.932	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1	68962	COHDNLBGYIHJDQ-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
Cc1cc(NC(=O)CN(C)Cc2ccccc2)c2ccccc2n1	104329	DLZVYGMMQRKGAY-UHFFFAOYSA-N	319.408	3.614	0	50	DHAA	
Cc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1	172530	LFHKVVRPJGZUTK-UHFFFAOYSA-N	318.336	3.574	0	50	DHAA	
COC(=O)[C@@H](C(C)=O)C1c2ccccc2Sc2ccccc21	209173	CFYIGZAFWPXVOV-INIZCTEOSA-N	312.390	3.661	0	50	DHAA	
CCCN1CCC(NCc2ccc(Cl)cc2Cl)CC1	757601	LTSXDGBYCBMYRI-UHFFFAOYSA-N	301.261	3.957	0	50	DHAA	
O=C(C[C@@H](C(=O)O)c1cccc(F)c1)c1ccc(Cl)cc1	1397619	HLPRCQVUCNWKGB-CQSZACIVSA-N	306.720	3.920	0	50	DHAA	
c1ccc2c(SCc3ccc4nsnc4c3)ncnc2c1	4744046	YZQUUJOSFVOFFC-UHFFFAOYSA-N	310.407	3.927	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	12404242	YOZWSXJXTKZERV-UHFFFAOYSA-N	317.433	3.623	0	50	DHAA	
OCC1(CCc2ccccc2)CCN(C2CCSCC2)CC1	19228868	YOAMEXHSKKEZCL-UHFFFAOYSA-N	319.514	3.589	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)cc1C	20279070	FMYXQLLEYNASTD-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
CCCC(=O)Nc1ccc(CC(=O)NCc2ccccc2C)cc1	55195436	DPSDFQSFKIKXOC-UHFFFAOYSA-N	324.424	3.593	0	50	DHAA	
CCOc1ccccc1CN(C(=O)c1ncccc1C)C1CC1	55342979	ABBWVKIMNHEIQP-UHFFFAOYSA-N	310.397	3.594	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)CCc1ccc(F)cc1F	55569029	QOIMFINZYZYQHW-UHFFFAOYSA-N	318.367	3.731	0	50	DHAA	
CSc1ncccc1C(=O)N(C)Cc1cccc2ncccc12	77459921	CKVCHYUYDKUQDR-UHFFFAOYSA-N	323.421	3.624	0	50	DHAA	
Cc1c(C(=O)Nc2ccc(Cl)cc2)c(=O)[nH]c2ccccc12	146365503	SZTHDRDYMDOTAO-UHFFFAOYSA-N	312.756	3.742	0	50	DHAA	
FC(F)(F)C(Oc1ccc(Br)nc1)C(F)(F)F	169725581	AUIGOGQAUOCNGP-UHFFFAOYSA-N	324.018	3.716	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(N[C@@H](C)c3cnn(C)c3)c2C)c1	181238864	RKTLIMYMTVCMCV-AWEZNQCLSA-N	309.417	3.704	0	50	DHAA	
O=C(N1CCC[C@@H]1c1csc(-c2ccoc2)n1)C(F)(F)F	187003262	OFVPFRZJAVLIIM-SNVBAGLBSA-N	316.304	3.629	0	50	DHAA	
Cc1csc2c(Nc3ccc(OC4COC4)cc3)ncnc12	192844344	SUZDUNXWRLDOTR-UHFFFAOYSA-N	313.382	3.521	0	50	DHAA	
O=C(Nc1nc(C2CC2)cs1)N[C@H]1CCCc2occc21	193524420	HZUJOWQMCIIIAR-NSHDSACASA-N	303.387	3.813	0	50	DHAA	
COc1ccc(C(=O)N2CC[C@H](c3cccc(F)c3)C2)c(F)c1	225548628	RFFILCHFRBDDJH-ZDUSSCGKSA-N	317.335	3.603	0	50	DHAA	
CC(C)(CO)[C@H](NCc1c(F)cccc1Cl)c1cccnc1	408518981	OZTVYBIDWARUQC-MRXNPFEDSA-N	322.811	3.724	0	50	DHAA	
CC(C)c1cc(C(=O)N[C@H](C)c2nc3c(s2)CCCC3)on1	534667026	PQCHCPUEEWZSLC-SNVBAGLBSA-N	319.430	3.624	0	50	DHAA	
C[C@H]1CN(C(=O)C2(C(F)(F)F)CCC2)CCc2ccccc21	650768633	AZNMIZBYHYKOHT-LBPRGKRZSA-N	311.347	3.907	0	50	DHAA	
Cc1ncoc1-c1noc([C@@H]2CC(C)(C)Oc3ccccc32)n1	896321237	MPLMADARFTULJW-GFCCVEGCSA-N	311.341	3.726	0	50	DHAA	
c1ccc(CO[C@@H]2CCC[C@H]2NC2CSCCSC2)cc1	1506419282	YPWRSNJWDVYZMN-IAGOWNOFSA-N	323.527	3.563	0	50	DHAA	
c1ccc2c(c1)CC[C@]21C[C@@H]1CNCc1ccc2c[nH]nc2c1	1875265312	DWAXXZZINWZHOZ-YLJYHZDGSA-N	303.409	3.557	0	50	DHAA	
c1cc(NCc2ccc(-n3ccnc3)cc2)cc([C@@H]2CCOC2)c1	2325809863	VVHIHVCYXROXOR-GOSISDBHSA-N	319.408	3.988	0	50	DHAA	
COc1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1	70930	VRMPPKFXZHEANL-AAMUTCKCSA-N	305.333	3.705	0	50	DHAA	
CCSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1	110791	JBUQNODYIZMFIO-UHFFFAOYSA-N	312.394	3.506	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H](c3cccc(F)c3)n3ncnc3N2)cc1	222179	BTHQEIRJINLYCC-DLBZAZTESA-N	308.360	3.872	0	50	DHAA	
COc1ccc(OC(=O)Nc2cc(Cl)ccc2OC)cc1	399651	OBUQIYGMXGZMAE-UHFFFAOYSA-N	307.733	3.968	0	50	DHAA	
CCN(CC)c1ccc([C@@H](O)c2nc3ccccc3n2CC)cc1	432214	WJQUFAWGDIGELJ-LJQANCHMSA-N	323.440	3.984	0	50	DHAA	
Cc1nc2cc(NS(=O)(=O)c3ccccc3F)ccc2s1	462990	NQMGWYRDYLVHGK-UHFFFAOYSA-N	322.386	3.545	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1sccc1C)CC(=O)N2	1069201	WOHLCMRHDJJFPK-LLVKDONJSA-N	303.383	3.548	0	50	DHAA	
CCCCC(=O)NC(=S)Nc1cc(Cl)ccc1Cl	2052171	QNKHGDOBGHDFLA-UHFFFAOYSA-N	305.230	3.997	0	50	DHAA	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4Cc5n[nH]cc5C[C@@]43C)[C@@H]1CC[C@@H]2O	4694684	GZCJWTCFQKPYQN-YNZDMMAESA-N	314.473	3.728	0	50	DHAA	in-vitro
Cc1cccc2sc(NC(=O)c3ccccc3C(=O)O)nc12	4851774	UKBXNDUKCZTSFM-UHFFFAOYSA-N	312.350	3.555	0	50	DHAA	
CCCCNC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C	13331366	MCMTVECRAUMSBA-UHFFFAOYSA-N	318.396	3.609	0	50	DHAA	
C[C@@H]1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1	13594743	LWGNUNBNWQKDPN-GFCCVEGCSA-N	305.809	3.546	0	50	DHAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)Nc2ccccc2)c1	20116502	AEUBOHBPZXIFOI-UHFFFAOYSA-N	311.385	3.859	0	50	DHAA	
Fc1ccc(OC[C@H]2CCCN(Cc3cccnc3)C2)cc1	72141928	IUNZVMXHDUWCKU-INIZCTEOSA-N	300.377	3.512	0	50	DHAA	
COC(=O)c1cccc(CN2CCCC[C@@H]2c2ccccn2)c1	72147500	BPQDEHMQASKPSW-GOSISDBHSA-N	310.397	3.595	0	50	DHAA	
C[C@]1(c2ccccc2)CCCN(C(=O)c2cnn3ccccc23)C1	91616348	JVLRBNBHXWKPIO-FQEVSTJZSA-N	319.408	3.528	0	50	DHAA	
C[C@@H](Cc1ccsc1)NC(=O)Nc1ccc2c(c1)COC2	92168813	ZWEIGXJXJMCDHQ-NSHDSACASA-N	302.399	3.531	0	50	DHAA	
COC[C@@H]1CCN(C(=O)Nc2ccc(Cl)c3ccccc23)C1	95522650	RINJJTTVZRRRHJ-GFCCVEGCSA-N	318.804	3.993	0	50	DHAA	
CCOCCOc1ccccc1NC(=O)N1CC=C[C@@H]1C(C)C	97551426	JEDKOUCNHPGBQM-MRXNPFEDSA-N	318.417	3.530	0	50	DHAA	
Cc1c(NC(=O)N[C@@H](C)[C@@H]2CCOC2)cccc1C(F)(F)F	135207709	YRUFRHMNIZEBAM-WDEREUQCSA-N	316.323	3.560	0	50	DHAA	
C[C@@H]1CCC[C@@H](CCNC(=O)Nn2cnc3ccccc32)C1	170627496	RSDHKCILDIFVBU-KGLIPLIRSA-N	300.406	3.506	0	50	DHAA	
Cc1ccc(C)c(-c2[nH]ncc2CN2CCC(F)(F)CC2)c1	216533981	LVLLMCWNCMXGLK-UHFFFAOYSA-N	305.372	3.925	0	50	DHAA	
CSc1ncccc1C(=O)N1CC[C@@H](c2ccc(F)cc2)C1	220175919	KIBOBUDSOHCDCP-CYBMUJFWSA-N	316.401	3.572	0	50	DHAA	
C[C@H](N[C@H](C)c1ccccc1)C(=O)N1c2ccccc2C[C@H]1C	239302927	FUQHGKVGEAGGGG-OAGGEKHMSA-N	308.425	3.704	0	50	DHAA	
Cc1ccc(C)c(NC(=O)N2CCC[C@@]2(CO)CC(C)C)c1	239869351	CYQHRBGWNDQAKR-SFHVURJKSA-N	304.434	3.708	0	50	DHAA	
C[C@H](Cc1cnccn1)N(C)Cc1cc(C2CCCCC2)no1	244764027	PAAVOHSKKWCJCN-CQSZACIVSA-N	314.433	3.575	0	50	DHAA	
CCCN(Cc1cccc(Cl)c1)Cc1cc(O)c(OC)cn1	244873291	WNKGWHVENMRBKA-UHFFFAOYSA-N	320.820	3.861	0	50	DHAA	
CCC[C@H]1C[C@@H](C(=O)Nc2cc(-c3ccc(C)o3)n[nH]2)CCO1	278831340	IRBCRBGETOIVOX-STQMWFEESA-N	317.389	3.512	0	50	DHAA	
CCCSc1ccc(NC(=O)NC[C@H]2CCCOC2)cc1	299797649	OYQKDDLRILHRGJ-CYBMUJFWSA-N	308.447	3.737	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC2(CCNc3ccccc32)CC1	385562544	PDQRMGKMHNCXPC-UHFFFAOYSA-N	302.418	3.771	0	50	DHAA	
CCN(C/C=C/c1ccccc1)C(=O)c1cc(C(F)F)[nH]n1	426465159	IWDVTSYFWFYAHV-RMKNXTFCSA-N	305.328	3.523	0	50	DHAA	
O=C(CCc1ccccn1)Nc1cccc(NCC(F)(F)F)c1	438688717	AHBWMUQCGFWRAS-UHFFFAOYSA-N	323.318	3.627	0	50	DHAA	
CC(C)c1ccc([C@H]2CCCN2C(=O)C[C@@H](C)CC(=O)O)cc1	630300039	YAIZNIBAUUTQQL-RHSMWYFYSA-N	317.429	3.974	0	50	DHAA	
Cc1c(C(=O)NC[C@]23CCC[C@H]2OCC3)oc2c(F)cccc12	830805538	NDMHKALTLQDDRK-RDTXWAMCSA-N	317.360	3.569	0	50	DHAA	
Cc1nn(CC(F)(F)F)c(C)c1-c1ccc2nccnc2c1	904789241	AOBLQAQSLHJLIQ-UHFFFAOYSA-N	306.291	3.672	0	50	DHAA	
Cc1nc(CN2CCC(c3nc(C(C)C)no3)CC2)sc1C	1506407032	NKICRFHDILPCIV-UHFFFAOYSA-N	320.462	3.646	0	50	DHAA	
CCCn1nccc1NC(=O)[C@@]1(c2ccc(F)cc2)CC1(C)C	1529099975	KGCQRPMZUQKKIZ-SFHVURJKSA-N	315.392	3.739	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3ccc(Cl)cc3)C[C@H]2C1	1529173057	LQWYGAXVXBRLTR-MDBPOYHNSA-N	320.864	3.531	0	50	DHAA	
CCc1nn(C)cc1N[C@H](CCC(F)(F)F)c1cccnc1	1615571141	FZAZIUJTYOXGKZ-CYBMUJFWSA-N	312.339	3.873	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)COCc1ccccc1)c1ccncc1	1615586723	RLZLGILTVNLSEB-OAHLLOKOSA-N	312.413	3.502	0	50	DHAA	
CC[C@]1(O)CCC[C@H]2CN(Cc3cccc4cnccc34)C[C@H]21	2356156227	XSQBMAVQBTZDRA-SXLOBPIMSA-N	310.441	3.608	0	50	DHAA	
COC(=O)c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12	87036	XOVMPUKIBJYVAQ-UHFFFAOYSA-N	313.740	3.770	0	50	DHAA	
CN(C)CCNC(=O)N1c2ccccc2Sc2ccccc21	91239	NHWMBOUDDPKQIB-UHFFFAOYSA-N	313.426	3.561	0	50	DHAA	
COc1cccc(N2C(=O)c3cccc4cccc(c34)C2=O)c1	107686	JOKAYMUOWGRGGP-UHFFFAOYSA-N	303.317	3.649	0	50	DHAA	
COc1cccc(NC(=O)c2ccccc2Br)c1	299045	KJBDNSBCXSIQMA-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1ccc(OC(C)C)cc1	316500	YKNARKDPAKVMPO-UHFFFAOYSA-N	313.353	3.513	0	50	DHAA	
O=C(Sc1nnc(-c2cccnc2)o1)c1ccccc1Cl	436109	BCXLKVPSNBKUQY-UHFFFAOYSA-N	317.757	3.718	0	50	DHAA	
Cc1ccc(C)c(N(Cc2ccccc2C)S(C)(=O)=O)c1	582901	FVABHURPWWQJIF-UHFFFAOYSA-N	303.427	3.578	0	50	DHAA	
COC(=O)c1cc2cc(NC(=O)c3ccccc3)ccc2s1	1392862	DDJQSUVCRQNFQG-UHFFFAOYSA-N	311.362	3.940	0	50	DHAA	
CN(C)CCNc1c2c(nc3ccccc13)-c1ccc(F)cc1C2	4542558	TXSHDIICQGHFPZ-UHFFFAOYSA-N	321.399	3.919	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	12404386	CZLCLPZCBOQYCC-LBPRGKRZSA-N	314.360	3.606	0	50	DHAA	
O=C(O)[C@@H](CCc1ccc(Br)cc1)C(F)(F)F	16159513	PCMHAMVZYDCSMG-SECBINFHSA-N	311.097	3.645	0	50	DHAA	
c1ccc(CN2CCC(Nc3ccc4cn[nH]c4c3)CC2)cc1	23549829	NHJIUSILRREZDO-UHFFFAOYSA-N	306.413	3.639	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)NCCc1ccc(Cl)cc1	31780880	NYUQGSDHPSTJHR-UHFFFAOYSA-N	319.836	3.652	0	50	DHAA	
COC(=O)[C@@H](c1ccccc1Cl)N1CCc2sccc2C1	35636038	GKTWGGQPFAXNFI-OAHLLOKOSA-N	321.829	3.674	0	50	DHAA	aggregator,in-vitro
Cc1cc(Br)cc(N)c1NC(=O)OC(C)(C)C	36738961	RQUWGLIIOSNENW-UHFFFAOYSA-N	301.184	3.687	0	50	DHAA	in-vitro
Oc1ccc(C[C@H](c2ccccc2)c2nc(C3CC3)n[nH]2)cc1	65383141	UCVFQJUZBLPGDI-QGZVFWFLSA-N	305.381	3.762	0	50	DHAA	
CCCCn1nc(C2CC2)nc1-c1ccc(OC)cc1OC	91459977	FVRABXXMQWPLKD-UHFFFAOYSA-N	301.390	3.640	0	50	DHAA	
CCCc1nnc(NC[C@@H](c2ccccc2)N2CCCCC2)o1	95385441	CGNVLZZZFDLRQP-INIZCTEOSA-N	314.433	3.661	0	50	DHAA	
C[C@H](c1ccccc1)N1C[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]21	96024986	SCBZIRLPWKMXGG-DJIMGWMZSA-N	316.445	3.689	0	50	DHAA	
O=C(Nc1ccc(F)cc1Cl)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	96130410	PHBZFUJKSQEGAJ-NIFPGPBJSA-N	308.784	3.989	0	50	DHAA	
CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]21	101899515	XVMUWRSZIXHJSM-JOCBIADPSA-N	309.409	3.785	0	50	DHAA	
COc1ccc(-c2cc(O)n3nc(-c4ccccc4)cc3n2)cc1	105596972	JQYIGZUPAUROOP-UHFFFAOYSA-N	317.348	3.778	0	50	DHAA	
CCc1nc(C)c([C@@H](C)N(C)C(=O)c2sccc2OC)s1	119914493	TXYQATOYGFSVCM-SNVBAGLBSA-N	324.471	3.917	0	50	DHAA	
Cc1cc(CN2CCC[C@@H](OCc3ccccn3)C2)ccc1F	215126727	XZLKAJHXLQYTTF-GOSISDBHSA-N	314.404	3.710	0	50	DHAA	
O=C(c1nc2ccccc2[nH]1)N1CCC[C@@H](c2ccccc2)C1	215935209	QXSDBAFHHXYRRO-OAHLLOKOSA-N	305.381	3.583	0	50	DHAA	
Cc1oc2ncnc(NC(=O)c3ccc(Cl)cc3)c2c1C	225398320	MCTZQPHHSNHNJW-UHFFFAOYSA-N	301.733	3.745	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	239415405	UJOKOFCXXUTHFD-VBNZEHGJSA-N	301.386	3.806	0	50	DHAA	
CCC1(CC)CCN(C(=O)c2cnc(O)c3ccccc23)CC1	253536831	CXTKSKZCWXKKAF-UHFFFAOYSA-N	312.413	3.983	0	50	DHAA	
Cc1nn(C)c(NC(=O)c2oc3c(C)ccc(C)c3c2C)c1C	264544296	UYXUANSIBLBTNP-UHFFFAOYSA-N	311.385	3.961	0	50	DHAA	
CC[C@@H]1CCCC[C@H]1OCC(=O)Nc1c(C(F)F)n[nH]c1C	274536297	RRBHVRJMFNDUTQ-GHMZBOCLSA-N	315.364	3.580	0	50	DHAA	
Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1	301169590	DPGFIKONNXCYPM-UHFFFAOYSA-N	320.377	3.648	0	50	DHAA	
O=C([C@@H]1C[C@]12CCc1ccccc12)N1CC2(CC2)c2ccccc21	475957919	PDFQVAYXBAVJMQ-AVRDEDQJSA-N	315.416	3.969	0	50	DHAA	
CCc1nccn1[C@@H](C)CC(=O)N1CCc2sccc2[C@@H]1C	648718909	KOLVJJXPAJYFNZ-STQMWFEESA-N	317.458	3.604	0	50	DHAA	
C[C@@H](NCC1([S@](C)=O)CC1)c1cc(Cl)cc(Cl)c1F	692381892	YUULKDVHSHOILZ-YLVJLNSGSA-N	324.248	3.694	0	50	DHAA	
C/C(=C\c1cncn1C(C)C)c1nc(O)c2ccsc2n1	901491158	SLHMFTBVOGOIIU-UXBLZVDNSA-N	300.387	3.735	0	50	DHAA	
c1ccc2c(C[C@@H]3COC[C@@H]3NC3CCCCC3)ccnc2c1	1704339948	RKISSXXXOGNNSD-UZLBHIALSA-N	310.441	3.715	0	50	DHAA	
C[C@]12C[C@@H]1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2	1772811498	XONMUAWNTNIUPC-WIYYLYMNSA-N	321.420	3.677	0	50	DHAA	
c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2nc[nH]n2)c1	1875300543	HKCYLVUKMPFPPX-UHFFFAOYSA-N	305.385	3.746	0	50	DHAA	
COc1ccc(OCC(=O)Nc2ccc3ccccc3c2)cc1	44655	HCHZRZLCBBCIRF-UHFFFAOYSA-N	307.349	3.866	0	50	DHAA	
O=C1C[C@H](c2ccccc2Cl)c2cc3c(cc2N1)OCO3	90887	BMBWAKKGUQNCGW-SNVBAGLBSA-N	301.729	3.543	0	50	DHAA	
Cc1ccc(-c2ccc(OCC(=O)NCc3ccco3)cc2)cc1	121381	HSVWFBVFPZCPTH-UHFFFAOYSA-N	321.376	3.950	0	50	DHAA	
O=C(Nc1nc2c(s1)C(=O)CCC2)c1ccccc1Cl	181811	FJVKCWADMYPNPD-UHFFFAOYSA-N	306.774	3.568	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccccc1C(=O)NCC(C)C	462897	LQUVBXFYVMBTTQ-UHFFFAOYSA-N	310.397	3.633	0	50	DHAA	
COc1ccccc1CNC(=S)Nc1ccc(C)c(C)c1	612460	HPGDJIXFNYMWPA-UHFFFAOYSA-N	300.427	3.799	0	50	DHAA	
CCOc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1	999484	IGORWRQZCBMTKC-UHFFFAOYSA-N	305.399	3.961	0	50	DHAA	
Cc1cc(NC(=O)COc2ccc(Cc3ccccc3)cc2)no1	5793325	QDDLHPLWCLHCBG-UHFFFAOYSA-N	322.364	3.591	0	50	DHAA	
CCc1ccccc1NC(=O)c1nc(SC)ncc1Cl	6730551	DLZINUFHWCLXKA-UHFFFAOYSA-N	307.806	3.667	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C(C)(C)C)on2)cc1	13328622	UQGQKAYKASFRDQ-GFCCVEGCSA-N	302.374	3.687	0	50	DHAA	
CC(C)CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1	19770293	IRVYMBSRYYDPLD-UHFFFAOYSA-N	322.452	3.631	0	50	DHAA	
Cn1nc(-c2ccccn2)c2[nH]c(-c3cccc(Cl)c3)nc21	20998775	TVXCTVAMMGLFKV-UHFFFAOYSA-N	309.760	3.679	0	50	DHAA	
CCOC(=O)[C@@H]1CCCCN1Cc1ccc(C(F)(F)F)cc1	55543865	VRZANDREJGEGFC-AWEZNQCLSA-N	315.335	3.623	0	50	DHAA	
Cc1ccccc1[C@@H](C)NC(=O)c1ccc(Cn2ccnc2)cc1	72437485	CMWQLZHTNPBFKN-MRXNPFEDSA-N	319.408	3.731	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@]2(CCCN2Cc2ccccc2)C1	91361801	LECMSITUHGZUDO-LJQANCHMSA-N	316.445	3.662	0	50	DHAA	
CC/C(C)=C/CCN1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2	91645069	TVRXTQSGNAJQPA-AQHIEUNDSA-N	313.489	3.724	0	50	DHAA	
CC(C)Cn1nccc1NC(=O)N[C@H](C)c1cc(F)cc(F)c1	96166135	ACWHABIIYNEIHL-LLVKDONJSA-N	322.359	3.700	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]21	100083069	QVXFPTRAUYUMRH-LMSBXDPUSA-N	307.393	3.561	0	50	DHAA	
CCN(C(=O)[C@H]1CC=CCC1)c1ccc(Br)cn1	119725349	JGHUXCDLJRCIAP-NSHDSACASA-N	309.207	3.553	0	50	DHAA	
C[C@@H](c1ccncc1)N(C)C(=O)C1=Cc2ccccc2OC=C1	221283262	XBPUSODOQSHAOX-AWEZNQCLSA-N	306.365	3.591	0	50	DHAA	
Cc1coc(C)c1C(=O)N[C@H](C)c1cn(C(C)(C)C)nc1C	284588484	GWMAAMAPYWFPGQ-LLVKDONJSA-N	303.406	3.647	0	50	DHAA	
Cc1ccc2cc(C(=O)N3CCOCc4ccccc43)ccc2n1	347863939	DVIWQBKAQPYSLR-UHFFFAOYSA-N	318.376	3.720	0	50	DHAA	
C[C@@H]1CN(C(=O)c2cc3ccc(Cl)cc3[nH]2)CC2(CCC2)O1	649152543	JYHFCRQZAPXSQV-LLVKDONJSA-N	318.804	3.605	0	50	DHAA	
C[C@H](C(=O)N1CCC[C@@H]1CC1CCCC1)[C@H](N)c1ccccc1	655527850	CIBOYUMOROJWCF-IPELMVKDSA-N	314.473	3.894	0	50	DHAA	
CC[C@@H](NC(=O)CSc1ccccn1)c1nc(C)c(C)s1	822668914	XXEGHMOPDAFXPQ-GFCCVEGCSA-N	321.471	3.515	0	50	DHAA	
O=C(Nc1cnc2c(c1)CCCC2)N[C@@H]1CCCc2cccnc21	930769125	VHLCFTGQZGMLMZ-QGZVFWFLSA-N	322.412	3.555	0	50	DHAA	
Cc1nccn1[C@H](C)CC(=O)Nc1cc(Cl)ccc1N(C)C	952860134	FVIRJBSPIXUVMH-LLVKDONJSA-N	320.824	3.501	0	50	DHAA	
Cc1cc([C@@H](C)N[C@H]2CC[C@@H](Cc3nnc(C)o3)C2)c(C)o1	952890232	PXQHYOULNQPSLX-DFBGVHRSSA-N	303.406	3.650	0	50	DHAA	
CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1ccc2ccccc2c1	1857678879	TXRCGPIVIPUABX-NSHGMRRFSA-N	309.409	3.605	0	50	DHAA	
O=C(COc1ccc(-c2ccccc2)cc1)Nc1nccs1	116635	IRINMDDYZPKAAW-UHFFFAOYSA-N	310.378	3.828	0	50	DHAA	
COc1ccc(OC)c(/C=C/C(=O)Oc2cc(C)cc(C)c2)c1	129699	NHUDFWVAJOGDPO-VMPITWQZSA-N	312.365	3.939	0	50	DHAA	
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1	348172	FNMHGUJLDLJMPQ-UHFFFAOYSA-N	314.410	3.627	0	50	DHAA	
COc1ccc(CNC(=O)CCSc2ccc(C)cc2)cc1	555108	TXCCYVOPXFUWSQ-UHFFFAOYSA-N	315.438	3.802	0	50	DHAA	
CCc1ccccc1NC(=O)c1cc(-c2ccc(O)cc2)on1	3907776	KDICHJDMBAWUNP-UHFFFAOYSA-N	308.337	3.862	0	50	DHAA	
COc1cc(CNc2ccccc2SC)cc2c1OCO2	4981225	LBAPDZGGPLLRLL-UHFFFAOYSA-N	303.383	3.758	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1	5597598	ULVWQERVMBRILM-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C(C)(C)C)on2)cc1	13328624	UQGQKAYKASFRDQ-LBPRGKRZSA-N	302.374	3.687	0	50	DHAA	
O=C(Nc1ccc(F)c(Cl)c1)C1C[C@@H]2CCC[C@H](C1)C2=O	15014633	FRPOLCXSADFGEC-ZACCUICWSA-N	309.768	3.813	0	50	DHAA	
Fc1ccccc1CN1CCN(CCCc2ccccc2)CC1	19842422	CZEZXZRNBONEFN-UHFFFAOYSA-N	312.432	3.576	0	50	DHAA	
CCC(=O)Nc1cccc(C(=O)N[C@@H](CC)c2cccs2)c1	55309978	KDEBYAAHYGBAEQ-AWEZNQCLSA-N	316.426	3.978	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1	65363287	NSCAUGZGTKHCNL-UHFFFAOYSA-N	324.424	3.720	0	50	DHAA	
c1ccc([C@@H](Cn2ccnc2)n2cc(C3CCCCC3)nn2)cc1	67712684	BTZYLATZIQVQQC-LJQANCHMSA-N	321.428	3.812	0	50	DHAA	
COC(=O)[C@H](c1cccc(C)c1)n1ccnc1-c1ccc(C)o1	72153380	JBWZEXCQVFEEQW-INIZCTEOSA-N	310.353	3.522	0	50	DHAA	
CC[C@H](Cn1ccnc1)NC(=O)Nc1cc(C)c(F)cc1Cl	95521386	ZRUKEBDFCTYEBY-LLVKDONJSA-N	324.787	3.584	0	50	DHAA	
CCOc1ccc(N2C(=O)C[C@H](Cc3ccc(C)cc3)C2=O)cc1	100561237	HTKBRZIHLSEISK-INIZCTEOSA-N	323.392	3.516	0	50	DHAA	
Cc1nc2ccccc2cc1C(=O)N[C@H]1CCOC2(CCCC2)C1	159727607	BCCDSXSPHYCRAG-INIZCTEOSA-N	324.424	3.765	0	50	DHAA	
Cc1ccc(CCSc2nc3nc(C)c(C)c(C)n3n2)cc1	170632881	GJKKESWHSZQDNJ-UHFFFAOYSA-N	312.442	3.693	0	50	DHAA	
COc1ccc(-c2nc(-c3ccncc3)no2)c(OCC2CC2)c1	191348649	WRENXSQDBQGQIM-UHFFFAOYSA-N	323.352	3.596	0	50	DHAA	
CC(C)N(CC1CCC1)C(=O)NCc1ccn(C2CCCC2)n1	194065911	ITBQEEQLCRLFRP-UHFFFAOYSA-N	318.465	3.718	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)C[C@@H]1CCc2ccccc21	215847885	AMGMESWYQUQVLJ-SFHVURJKSA-N	308.425	3.940	0	50	DHAA	
C[C@H](O)CCCn1cc(C(=O)c2ccc(O)cc2)c2ccccc21	230858424	JXSIBZRVKUYYOZ-AWEZNQCLSA-N	323.392	3.739	0	50	DHAA	in-vitro
Cc1ccccc1C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1	237701053	UHOFVTPMKOOQSQ-UHFFFAOYSA-N	323.392	3.713	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@H]2CCCC(F)(F)C2)n1	240540908	GQDXAEACBZKGCL-ZFWWWQNUSA-N	308.372	3.879	0	50	DHAA	
CC(C)C[C@]1(CO)CCCN1C(=O)c1cccc2ccccc12	252485338	GRPSTXUGWOQWOJ-FQEVSTJZSA-N	311.425	3.853	0	50	DHAA	
O=C(c1cccc(O)n1)N1CCCCC[C@H]1/C=C/c1ccccc1	253630330	USOLONVMFCZWLR-CLVCIHKQSA-N	322.408	3.885	0	50	DHAA	
CCC(CC)n1nccc1C(=O)N(C)c1ccc(Cl)nc1	841204170	RSWIXKJOYHYILH-UHFFFAOYSA-N	306.797	3.569	0	50	DHAA	
CCn1cc(Cl)cc1C(=O)N1COCC[C@H]1c1ccccc1	888199768	VSTOQMFNHDFHHA-HNNXBMFYSA-N	318.804	3.723	0	50	DHAA	
Cc1csc2nc(/C=C/c3cncn3C(C)C)nc(O)c12	901487636	BHMZMUFZIBLPOK-SNAWJCMRSA-N	300.387	3.653	0	50	DHAA	
Cc1cc(F)cc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)c1	1704300360	VBQWHCZXFMCFQS-AMBYYYRHSA-N	304.453	3.685	0	50	DHAA	
c1ccc(-c2ncc3c(n2)[C@]2(CCCN(CC4CC4)C2)CC3)cc1	1704339916	QEYQZSBZZBKNDI-OAQYLSRUSA-N	319.452	3.833	0	50	DHAA	
O=C(Cc1ccc(F)cc1Cl)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857687886	KDQUGBYTLUUOEW-LNSITVRQSA-N	309.812	3.964	0	50	DHAA	
CC1CCC(NC(=O)C(O)(c2ccccc2)c2ccccc2)CC1	2325706462	NMQMREIKDXAKQN-UHFFFAOYSA-N	323.436	3.617	0	50	DHAA	
Cc1coc(C(C)C)c1C(=O)N=c1cc(CC(C)(C)C)o[nH]1	2325840549	FTKHZZMGLIEWKT-UHFFFAOYSA-N	304.390	3.962	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2ccccc2Br)c1	123724	GPHAIQRINCAZER-UHFFFAOYSA-N	318.170	3.904	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)Nc1nncs1	280296	PBFLYFXTGZWDNL-UHFFFAOYSA-N	309.394	3.699	0	50	DHAA	
O=C(c1cccc2ccccc12)N1CCN(C2CCCC2)CC1	283494	XYTGENZNRXBSQC-UHFFFAOYSA-N	308.425	3.540	0	50	DHAA	
COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)F)oc12	306064	NSYPJSPCYBZGJP-UHFFFAOYSA-N	314.215	3.575	0	50	DHAA	biogenic
CCOC(=O)c1ccccc1NC(=O)[C@H](CC)c1ccccc1	442573	GLXOPPIXYVUGTB-OAHLLOKOSA-N	311.381	3.996	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	461744	VSMUYYFJVFSVCA-RYUDHWBXSA-N	316.184	3.823	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)Nc1cccc2cccnc12	529216	RMKMWVONRGQIEX-UHFFFAOYSA-N	312.756	3.906	0	50	DHAA	
O=c1c2ccccc2ncn1Cc1ccc(Cl)cc1Cl	2529393	GRZQWUNRWDAJIP-UHFFFAOYSA-N	305.164	3.752	0	50	DHAA	
CCSc1ccccc1C(=O)Nc1ccc(C(=O)OC)cc1	2857830	HCMSRTFHSQKCCL-UHFFFAOYSA-N	315.394	3.838	0	50	DHAA	
CCCCNC(=O)Oc1ccc(Cl)cc1Br	3086143	HGZLPNZQDTZPLK-UHFFFAOYSA-N	306.587	3.991	0	50	DHAA	
S=C(NCc1ccc(Cl)cc1Cl)Nc1cccnc1	4191606	NSICNGPEFPQXRT-UHFFFAOYSA-N	312.225	3.875	0	50	DHAA	
CSc1ncc(Cl)c(C(=O)Oc2ccc(C)c(C)c2)n1	4820623	IKPTWROJAMZWCW-UHFFFAOYSA-N	308.790	3.688	0	50	DHAA	
CCc1noc(C)c1C(=O)NCc1ccc(Cl)cc1Cl	8133871	GNMTUUIEGILODB-UHFFFAOYSA-N	313.184	3.782	0	50	DHAA	
Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CC(=O)O	8729827	YSOSZOWTNVUUOO-UHFFFAOYSA-N	301.289	3.764	0	50	DHAA	
CCn1cc(CNCc2cccnc2Oc2ccccc2C)cn1	12304891	BAMQLLOGLHEXHU-UHFFFAOYSA-N	322.412	3.689	0	50	DHAA	
COc1ccc(CCCNC(=O)c2ccccc2Cl)cc1	13670547	DAZZTXVXKGQBOV-UHFFFAOYSA-N	303.789	3.711	0	50	DHAA	
CC(C)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12	17127731	LYBHPJMZPALJHH-UHFFFAOYSA-N	305.381	3.683	0	50	DHAA	biogenic
CC[C@@H](C)n1ncc2[nH]c(-c3cccn3-c3cccnc3)nc21	19110615	YZUMASWJQYHEDA-GFCCVEGCSA-N	306.373	3.583	0	50	DHAA	
Oc1cccc(CC[C@@H]2CCCCN2Cc2cscn2)c1	72164810	RQTOQDHIMOAJMY-INIZCTEOSA-N	302.443	3.836	0	50	DHAA	
CCCCn1ccnc1[C@@H]1CCCN(C(=O)C2CCCC2)C1	95356255	MFWOUWLLGVSTOL-MRXNPFEDSA-N	303.450	3.579	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@H]2CN(Cc3ccccc3)CC[C@H]21	114988339	DEZFOMKNEZXHRG-DLBZAZTESA-N	316.445	3.518	0	50	DHAA	
Fc1ccc([C@H]2CN(Cc3cscn3)CCO2)c(Cl)c1	187870622	QPXZUBAXNZYBAN-CQSZACIVSA-N	312.797	3.509	0	50	DHAA	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@H]1c1ccc(Cl)cc1	189232825	CVIHJIVIVAONIQ-MRXNPFEDSA-N	317.820	3.586	0	50	DHAA	
O=C(Nc1cc(-c2ccc(Cl)s2)on1)c1ccncc1F	193377404	MHSNEHGWWKGJQW-UHFFFAOYSA-N	323.736	3.843	0	50	DHAA	
COc1cc(C(N)=O)ccc1OCc1cccc2ccccc12	226325353	YSQQWIUBWNROCT-UHFFFAOYSA-N	307.349	3.526	0	50	DHAA	
O=C(c1cccc2c1CCCN2)N1CC[C@@H](c2ccccc2)C1	237909387	DKNFYBDHYMNRLP-MRXNPFEDSA-N	306.409	3.674	0	50	DHAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)C(C)(C)Oc1ccc(F)cc1	252452966	RMCQFOGBBKNGBI-DVOMOZLQSA-N	307.409	3.924	0	50	DHAA	
Cc1csc(C(=O)N[C@@H](C)Cc2c(C)noc2C)c1Cl	276636097	LMALZZXRWISSEW-QMMMGPOBSA-N	312.822	3.676	0	50	DHAA	
Cc1n[nH]c(C)c1CN(CCc1ccccc1)Cc1cccnc1	289475256	PWDLIFVNNXIYFC-UHFFFAOYSA-N	320.440	3.666	0	50	DHAA	
CC(C)c1nc([C@@H](C)NCc2c3c(nn2C)CCCC3)cs1	361002006	HVWSKRIUWZCQGV-GFCCVEGCSA-N	318.490	3.730	0	50	DHAA	
C=CC(=O)N(Cc1ccc(OC)c(OC)c1)[C@@H]1CCCC[C@@H]1C	408525953	XHGOCZXDFMCKLF-GOEBONIOSA-N	317.429	3.797	0	50	DHAA	
COc1cccc2c(C)cc(NCC[C@H]3CCCOC3)nc12	534577740	FQPWZHXEBBDWBI-CQSZACIVSA-N	300.402	3.780	0	50	DHAA	
COc1nc(-c2ccc([C@@H](C)N3CCCCC3)cc2)ncc1F	534590113	LPBUVMPAQDSDPT-CYBMUJFWSA-N	315.392	3.838	0	50	DHAA	
O=C(CNc1ccccc1Cl)N1CC=C(c2ccccc2)C1	779678858	KCMMEVTUAXGBJN-UHFFFAOYSA-N	312.800	3.678	0	50	DHAA	
O=C(O)[C@@H]1CC12CCN(Cc1cc3ccccc3s1)CC2	833771843	RUCXEEMSUQHKNQ-AWEZNQCLSA-N	301.411	3.588	0	50	DHAA	
Oc1nc(-c2cn[nH]c2)nc2scc(-c3ccc(F)cc3)c12	1776003428	OWIOILUOPAQESP-UHFFFAOYSA-N	312.329	3.593	0	50	DHAA	
COc1ccc(-c2c(NC(=O)C[C@@H]3C=CCC3)n[nH]c2C)cc1	1875243350	CSGDLRKYKPOBCY-CYBMUJFWSA-N	311.385	3.689	0	50	DHAA	
COc1nccc(C)c1CN[C@H](C)c1ccc2ccccc2n1	2325799622	LULRWDVRLNADSI-CQSZACIVSA-N	307.397	3.798	0	50	DHAA	
C[C@@]1(O)C[C@@H]2C[C@H]1C[C@H]2Nc1ccc(Oc2cccnc2)cc1	2325803458	HVMJECUBOKUEJO-YXUGBTPSSA-N	310.397	3.835	0	50	DHAA	
FC(F)(F)c1cn2ccc(-c3cccc4c3CNC4)cc2n1	2325858578	SHUWRDYEVGIBIK-UHFFFAOYSA-N	303.287	3.623	0	50	DHAA	
O=C(O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1	255475	MFCIBMPTHZCBFX-UHFFFAOYSA-N	315.332	3.762	0	50	DHAA	
Oc1c(Br)ccc2c(O)c(Br)ccc12	393687	GHJUWGHWJYULLK-UHFFFAOYSA-N	317.964	3.776	0	50	DHAA	
COc1cc(OC)c(NC(=O)OCc2ccncc2)cc1Cl	397739	OEFQSSLCSAKSGR-UHFFFAOYSA-N	322.748	3.501	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)n2c(C)nc3ccccc32)cc1C	472487	OJHAKOIJYUETKO-UHFFFAOYSA-N	314.410	3.507	0	50	DHAA	
C[C@H]1CCCC[C@H]1NC1CCN(CCc2ccccc2)CC1	2498489	SGQHRGPXIXKVER-FXAWDEMLSA-N	300.490	3.862	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1	2763484	LCNZTMYIHJNFPI-KXBFYZLASA-N	309.409	3.956	0	50	DHAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc(C(C)C)cc2)C1	3684300	MMGNIEASGWZUQL-IBGZPJMESA-N	316.489	3.890	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1	5033661	SVYJZTUMWIDXPF-CYBMUJFWSA-N	314.772	3.888	0	50	DHAA	
Cc1cc(C)cc(NC(=O)N2CCN(C3CCCCC3)CC2)c1	6726450	PPBYSLGUGVOLEI-UHFFFAOYSA-N	315.461	3.786	0	50	DHAA	
Cc1ccc(N[C@H]2CCCN(C(=O)CC(F)(F)F)C2)cc1C	12304532	WXZJMNWLHZXMKP-AWEZNQCLSA-N	314.351	3.659	0	50	DHAA	
c1csc(COc2ccc(CNC[C@H]3CCCO3)cc2)c1	16430653	FXCLMISDXDCPOL-MRXNPFEDSA-N	303.427	3.596	0	50	DHAA	
COc1ccc(CCNC(=O)Nc2ccc3c(c2)CCC3)cc1	20248441	AQHLGJPHUWHRQI-UHFFFAOYSA-N	310.397	3.548	0	50	DHAA	
Cc1ccccc1NC(=O)[C@H]1CCCN1C(=O)c1ccccc1C	20276476	NCANLXRYBMSMBA-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
COc1ccc(-c2nn3c(N4CCCC4)cc(C)nc3c2C)cc1	40216857	NZXNXNODOIOPGF-UHFFFAOYSA-N	322.412	3.622	0	50	DHAA	
Cc1ccc2nc(C)c(C(=O)N(C)[C@H](C)c3ccon3)cc2c1	55413237	KDRPHFVUDUTQNU-CYBMUJFWSA-N	309.369	3.673	0	50	DHAA	
Cc1cc(Cl)cc(Cl)c1CN1Cc2ncccc2C1=O	65404498	JQXHIIGMJCEDPL-UHFFFAOYSA-N	307.180	3.853	0	50	DHAA	
FC(F)(F)[C@H]1CN(c2ccnc3ccc(Cl)cc23)CCO1	71765377	FCXXBWPJERDHIS-CYBMUJFWSA-N	316.710	3.656	0	50	DHAA	
Cc1nc([C@H](C)N(C)C(=O)NCc2cccc(F)c2)c(C)s1	72149465	FLYGEJFRJBGZBY-JTQLQIEISA-N	321.421	3.802	0	50	DHAA	
COC(=O)[C@@H](c1cccc(C)c1)n1ccnc1-c1ccc(C)o1	72153381	JBWZEXCQVFEEQW-MRXNPFEDSA-N	310.353	3.522	0	50	DHAA	
c1ccc2oc(N3CC[C@@]4(CCCN(CC5CC5)C4)C3)nc2c1	72158059	FASJPYIQFCSTFS-LJQANCHMSA-N	311.429	3.530	0	50	DHAA	
Cc1ccc(Cn2cc(-c3ccc([C@H](C)N(C)C)cc3)nn2)cc1	92038614	MRGGWJCQUFDSAW-INIZCTEOSA-N	320.440	3.924	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)c2ccn(C(C)(C)C)c2)C1	95382022	SYDGHNRVSFONNS-HNNXBMFYSA-N	306.450	3.522	0	50	DHAA	
Cc1[nH]c2c(F)cccc2c1Cc1nc(-c2ccncc2)no1	96150588	WLFGBJRVAZYHEJ-UHFFFAOYSA-N	308.316	3.651	0	50	DHAA	
COc1cc(C(=O)N[C@@H](C)c2ccc(SC(C)C)cc2)on1	155826260	DSUCIBALJCMUFA-NSHDSACASA-N	320.414	3.675	0	50	DHAA	
Cc1cccn2c(/C=C3/C(=O)Nc4cc(Cl)ccc43)cnc12	172690829	YKZLXFIYHGOHAI-RIYZIHGNSA-N	309.756	3.789	0	50	DHAA	
Cc1csc([C@H]2COCCN2Cc2ccc3c(c2)CCC3)n1	189250395	ASZMZGSTADYHMK-QGZVFWFLSA-N	314.454	3.514	0	50	DHAA	
C[C@@H](Nc1nc(-c2ccccn2)nc2c1CCC2)c1ccncc1	193375042	ZHVBLRUYRZEDGV-CYBMUJFWSA-N	317.396	3.595	0	50	DHAA	
O=C(CCC1CCNCC1)Nc1ccc(-c2nccs2)cc1	237971768	PNOFRJIATADLGE-UHFFFAOYSA-N	315.442	3.528	0	50	DHAA	
O=C([C@@H]1CCCc2cccnc21)N(c1ccccn1)C1CCCC1	252481538	CNQGFRQJWHHSQW-QGZVFWFLSA-N	321.424	3.872	0	50	DHAA	
CCOc1ccc([C@@H]2C[C@H]2NC(=O)c2cc[nH]c2C2CC2)cc1	286161256	ZWZRCXRITBAFFH-DLBZAZTESA-N	310.397	3.577	0	50	DHAA	
Cc1ccc2c(NC(=O)NCCSC(C)C)cccc2n1	299763107	ZLTITHGOAPAUGR-UHFFFAOYSA-N	303.431	3.806	0	50	DHAA	
Cc1ccc2c(C(=O)N3CCC[C@@H](C)[C@@H]3C(=O)O)csc2c1	331989459	MHWNBZZRCJLGBJ-IAQYHMDHSA-N	317.410	3.535	0	50	DHAA	
O=C(N[C@H]1CC[C@H](c2ccccc2F)C1)c1ocnc1C1CC1	367981790	DREIVVIFKIYDPL-STQMWFEESA-N	314.360	3.757	0	50	DHAA	
CC[C@@H](CN1CCC(OC[C@@H]2CCOC2)CC1)c1ccccc1	408514006	HUZNJIMUIFUYTB-MSOLQXFVSA-N	317.473	3.698	0	50	DHAA	
Cc1noc(COc2ccc(OC[C@@H]3CC[C@@H]4C[C@H]4C3)cc2)n1	663977200	SUBHMKOYJBWCMA-RBSFLKMASA-N	314.385	3.772	0	50	DHAA	
Cc1ccc(CN(C(=O)c2cccc(N(C)C)c2)C2CC2)s1	1506401389	JEETTYLEXQWBAO-UHFFFAOYSA-N	314.454	3.927	0	50	DHAA	
Cc1ccnc(N2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)c1	1704304912	OSXDIUCPDPMJNM-OAHLLOKOSA-N	306.413	3.725	0	50	DHAA	
c1ccc2c(C[C@@H]3COC[C@H]3NC3CCCCC3)ccnc2c1	1704338347	RKISSXXXOGNNSD-OXQOHEQNSA-N	310.441	3.715	0	50	DHAA	
O=C(CCCc1ccncc1)Oc1ccc2c(c1)CCCCC2=O	2325806508	DXZXCICLSVPAPP-UHFFFAOYSA-N	323.392	3.919	0	50	DHAA	
CN(C)CCN(Cc1cccs1)c1nccc(F)c1Cl	2325822723	KWPNLNDWPUICNE-UHFFFAOYSA-N	313.829	3.504	0	50	DHAA	
Cc1cccc(NC(=O)c2cncc(Br)c2)c1C	138198	IRVYELVYHYQXKR-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
O=C1N(c2ccccc2)[C@@H](c2ccc(Cl)cc2)N2CCCN12	174491	DSHWMQDBYTYDDK-INIZCTEOSA-N	313.788	3.902	0	50	DHAA	
CC[n+]1c(C)n(C2CCCCC2)c2ccc(C(=O)OC)cc21	281275	MWNMUJKICWETOZ-UHFFFAOYSA-N	301.410	3.549	0	50	DHAA	
COc1ccc2c(c1)nc(SCC(=O)c1ccccc1)n2C	440674	GBLIMXOJGGWMEW-UHFFFAOYSA-N	312.394	3.557	0	50	DHAA	
Cc1cc(C)c(OC(=O)c2ccc(Cl)cc2)c(=O)c(C)c1	441188	PDPAMMYSJLPRNL-UHFFFAOYSA-N	302.757	3.845	0	50	DHAA	biogenic
C[C@H](NC(=O)NC(=O)c1cccc(Cl)c1)c1ccccc1	450872	NOFARLVBAARHAW-NSHDSACASA-N	302.761	3.541	0	50	DHAA	
Cc1cc(OCC(=O)C(C)(C)C)c2c(C)c(C)c(=O)oc2c1	1165097	WADWDCTUKOOASN-UHFFFAOYSA-N	302.370	3.712	0	50	DHAA	
O=C(O)c1cccc(COc2cccc(Br)c2)c1	2578413	AAHNOGQOOXVFDZ-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
Cc1ccc(CNC(=O)c2ccc(Br)s2)cc1	2764591	XIQRWGBVWQDQKQ-UHFFFAOYSA-N	310.216	3.749	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1	6522163	CWDNOWZTIJAKDD-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
CC(C)c1nc2cc(C(=O)N[C@H]3CCOC(C)(C)C3)ccc2o1	11842270	WBQLMCHNNWNNKN-ZDUSSCGKSA-N	316.401	3.639	0	50	DHAA	
CC1CCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1	13683120	WHTGYMFTPLAFRJ-UHFFFAOYSA-N	300.446	3.545	0	50	DHAA	
COc1ccc(Cc2nc3ccccc3n2C2CCNCC2)cc1	57800208	SSUUXKMJBKFHQK-UHFFFAOYSA-N	321.424	3.560	0	50	DHAA	
c1ccc(-c2ncc(-c3nccn3CCc3c[nH]cn3)s2)cc1	67878162	MBUULLTXNKWBCA-UHFFFAOYSA-N	321.409	3.639	0	50	DHAA	
Cc1ccc(-c2ccc(CN3CCCNCC3)o2)cc1Cl	97217596	MZECGJBKWKZLOB-UHFFFAOYSA-N	304.821	3.704	0	50	DHAA	
Cc1cc(C)nc(-n2nc(-c3cccc4ccccc34)cc2O)n1	100131877	CDHJWTKEPRZRQS-UHFFFAOYSA-N	316.364	3.805	0	50	DHAA	
COC[C@H](C)c1nc(-c2ccc(OC)c(OC)c2)c(C)s1	129526041	XBVNVKNYYMZQLC-JTQLQIEISA-N	307.415	3.886	0	50	DHAA	
CC(C)c1ocnc1C(=O)Nc1cccc(Cl)c1N(C)C	169983506	QTOUEROEIGUPNJ-UHFFFAOYSA-N	307.781	3.770	0	50	DHAA	
O=C(CCC(F)(F)F)N(Cc1ccccc1)C[C@H]1CCCO1	173758525	HFCCEKINPNVJDT-CQSZACIVSA-N	315.335	3.537	0	50	DHAA	
CCCc1nnc(NCc2ccccc2OC2CCCC2)o1	181677517	OLMDPOYJYPZZJN-UHFFFAOYSA-N	301.390	3.956	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1ccc2cccc(F)c2n1	216463773	RWSTWTUYSNWMFH-QGZVFWFLSA-N	323.371	3.992	0	50	DHAA	
Fc1ccc2c(c1)[C@@H](NCc1nnc(C3CC3)s1)CCC2	414336561	ZOEDOQGZWSWAEZ-AWEZNQCLSA-N	303.406	3.722	0	50	DHAA	
O=C(N=c1cc[nH]cc1)N1CCCC[C@@H]1c1cccc(Cl)c1	436103834	UIHNERLZBVJFCF-MRXNPFEDSA-N	315.804	3.916	0	50	DHAA	
CN(C)[C@H]1CCCN(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1	469992765	QPUQEYDNAYTHFP-AZRLCKCBSA-N	318.505	3.536	0	50	DHAA	
O=C(N[C@H](c1ccccc1)C1(CO)CCC1)c1[nH]ccc1C1CC1	616873205	MADOCUWMMYGYTM-GOSISDBHSA-N	324.424	3.526	0	50	DHAA	
CCOC(=O)c1cc(F)c(N2CCCCCC2)c(F)c1F	675083712	KBVLJMUEXCPBRF-UHFFFAOYSA-N	301.308	3.661	0	50	DHAA	
C[C@H](Oc1cccc(Br)c1)c1nnc2n1CCCC2	863967147	GJJUFMRPJZATHA-JTQLQIEISA-N	322.206	3.517	0	50	DHAA	
O=C(c1conc1-c1ccccc1)N(Cc1ccncc1)C1CC1	952982162	XSERPVQSVHTZCI-UHFFFAOYSA-N	319.364	3.541	0	50	DHAA	
Cc1cc(C(=O)N(Cc2ccccc2)[C@H](C)C(C)C)c(O)cn1	1506414622	GXAKPWNOMYJWHI-OAHLLOKOSA-N	312.413	3.783	0	50	DHAA	
Cc1conc1CN[C@H]1CCCc2ccc(Br)cc21	1615057682	VSMFHZBZWUHBGS-AWEZNQCLSA-N	321.218	3.913	0	50	DHAA	
COc1cc(C(=O)O)c(Cl)cc1OCc1ccc(F)cc1	1848442418	JSRBJEQWMWBGPX-UHFFFAOYSA-N	310.708	3.765	0	50	DHAA	
C[C@H](c1cc2ccccc2o1)N(C)c1ncc(Cl)c(O)n1	1875256659	XYBWWYHJCYZMKV-SECBINFHSA-N	303.749	3.779	0	50	DHAA	
C[C@H](CC1CCC1)NC(=O)c1cc(O)nc(-c2ccccc2)c1	1875336587	CBVQINGLONIPSQ-CYBMUJFWSA-N	310.397	3.763	0	50	DHAA	
Cc1cncc([C@H]2CCN(c3ncnc4cc(Cl)ccc34)C2)c1	2325764656	DGVMMQUUVRZLBG-ZDUSSCGKSA-N	324.815	3.981	0	50	DHAA	
Cc1cccc([C@@H](C)NCc2cc(-c3ccccc3)nn2C)n1	2325794944	XMULBQYDTLBFTK-OAHLLOKOSA-N	306.413	3.641	0	50	DHAA	
C[C@@]1(O)C[C@@H]2C[C@H]1C[C@@H]2Nc1ccc(Oc2cccnc2)cc1	2325803457	HVMJECUBOKUEJO-KODHJQJWSA-N	310.397	3.835	0	50	DHAA	
CCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	64381	BCAFKNPSQUYFIW-UHFFFAOYSA-N	315.369	3.527	0	50	DHAA	
COc1ccc(NC(=O)CSCc2ccccc2F)cc1	148701	RNZDYTJXAKLSTE-UHFFFAOYSA-N	305.374	3.706	0	50	DHAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cccc(Cl)c1Cl	191389	IENKBVGYKUVPPX-RKDXNWHRSA-N	314.168	3.599	0	50	DHAA	
CCc1sc(NC(=O)CCCC(=O)O)nc1-c1ccccc1	373603	HSOFWKUJLQBIMQ-UHFFFAOYSA-N	318.398	3.566	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)C[C@@H](C)O1	396874	YKJBODNDQOEPBI-DTORHVGOSA-N	303.189	3.635	0	50	DHAA	
O=C(Nc1cc(F)ccc1F)c1cc(-c2cccs2)on1	2802692	OWDGZXKEOITORT-UHFFFAOYSA-N	306.293	3.934	0	50	DHAA	
C[C@@H]1CCCCN1C[C@H](O)COc1ccc(Cl)cc1Cl	4833933	OOUWLKQIFUITQD-YPMHNXCESA-N	318.244	3.608	0	50	DHAA	
Nc1nc(/C=C/c2ccccc2Cl)nc(-c2ccccc2O)n1	5274340	VUZMILIMLHLBFJ-MDZDMXLPSA-N	324.771	3.650	0	50	DHAA	
CCn1ccnc1CNCc1cccnc1Oc1ccccc1C	12305912	HOVSLRZGAJNXSX-UHFFFAOYSA-N	322.412	3.689	0	50	DHAA	
C[C@H](NC(=O)c1cc2c(s1)CCCCCC2)[C@@H]1CCCO1	12383324	NPQLCAVGRVTOCS-JSGCOSHPSA-N	307.459	3.704	0	50	DHAA	
CCc1cccc(C)c1NC(=O)c1ccc(N2CCOCC2)cc1	14399497	AEUCLXGOVOZGOH-UHFFFAOYSA-N	324.424	3.646	0	50	DHAA	
O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1ccccc1	28292014	BOGSOCYYADMCRF-LJQANCHMSA-N	308.425	3.644	0	50	DHAA	
Cc1ccc(-c2noc([C@H](C)NC3CCSCC3)n2)cc1	65381687	QCTLNRACSIMZDO-LBPRGKRZSA-N	303.431	3.591	0	50	DHAA	
C[C@H](c1cccc(-c2ccc(Cl)c(C(N)=O)c2)c1)N(C)C	96139569	HMDPDUHEZJGINK-LLVKDONJSA-N	302.805	3.729	0	50	DHAA	
CCN(CC1CC1)C(=O)c1csc(-c2ccc(F)cc2)n1	112181859	MELXWEGYMJXHOR-UHFFFAOYSA-N	304.390	3.821	0	50	DHAA	
Cc1nc2c(s1)[C@H](N(C)C(=O)NC(C1CC1)C1CC1)CCC2	169984472	XDVOJELBUDOEAA-CQSZACIVSA-N	319.474	3.659	0	50	DHAA	
CCCc1cnc(NC(=O)N(CC)CCc2nccs2)s1	180799763	ZDVGLCWSUZKSHP-UHFFFAOYSA-N	324.475	3.649	0	50	DHAA	
C[C@@H]1C[C@H](c2cccnc2)N(c2nnc(-c3ccccn3)s2)C1	252570792	XFRDDBXPGZGLHJ-IUODEOHRSA-N	323.425	3.583	0	50	DHAA	
Cc1ccc(C(=O)N2CC[C@@H](C(=O)O)c3ccccc32)c(C)c1	322718047	QCUQGKCOWZUEEI-MRXNPFEDSA-N	309.365	3.522	0	50	DHAA	
CC(C)(C)[C@@H]1CCC[C@H]1NC(=O)N1CCC(c2ncc[nH]2)CC1	331694066	YABBJKFVTLHCHX-HUUCEWRRSA-N	318.465	3.514	0	50	DHAA	
CC(C)c1ccc(C(=O)N[C@H]2CCOc3ccc(F)cc32)cn1	332340181	LOIDOGFZINREIC-INIZCTEOSA-N	314.360	3.598	0	50	DHAA	
N=c1sc(-c2ccccc2)nn1Cc1cccc2cccnc12	334157723	WEHPWMPFYQGEQA-UHFFFAOYSA-N	318.405	3.688	0	50	DHAA	
Cc1ccc(C(=O)N2CC(c3nc4ccccc4s3)C2)c(C)n1	340934637	MGCGNAAWCIVJBS-UHFFFAOYSA-N	323.421	3.548	0	50	DHAA	
O[C@H]1CCCC[C@@H]1N1CCC(c2cccc3cnccc23)CC1	366828922	PLIKCPHTQFNTBE-PMACEKPBSA-N	310.441	3.718	0	50	DHAA	
CCc1nc(C)c(CN[C@H](C)c2cccc(-n3cccn3)c2)o1	428321866	REVUNOOMPOYRHY-CYBMUJFWSA-N	310.401	3.582	0	50	DHAA	
Fc1cccc(OC(F)F)c1CNc1cnc2ccccc2n1	467004968	GUZXRVDLNFUXSI-UHFFFAOYSA-N	319.286	3.982	0	50	DHAA	
CC(C)Oc1cccc(Cn2cccc(C(F)(F)F)c2=O)c1	643194394	MAOJBPIJWABWCX-UHFFFAOYSA-N	311.303	3.703	0	50	DHAA	
FC(F)Oc1cccc(N[C@H](c2ccccc2)c2nc[nH]n2)c1	675859155	KXIBLYMJNQZHNG-CQSZACIVSA-N	316.311	3.608	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(Cl)cn1)c1nc(C)c(C)s1	822668839	JVPUXUURBJRPKB-NSHDSACASA-N	309.822	3.689	0	50	DHAA	
Cc1ncc(Cl)c(N[C@H]2CCCN(Cc3ccccc3)C2)n1	1704325932	OZEFNKRGUYQBKE-HNNXBMFYSA-N	316.836	3.515	0	50	DHAA	
CN(Cc1[nH]c2ccccc2c1Cl)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1704353674	HURNXTXWNPWLMG-KPWCQOOUSA-N	318.848	3.803	0	50	DHAA	
CCNC(=O)Cc1ccc(-c2cc(Cl)c(O)cc2C)cc1	1772701775	PEMJZXQSNFDOTL-UHFFFAOYSA-N	303.789	3.700	0	50	DHAA	
C[C@@H](O)CC(C)(C)CN[C@H](c1ccccc1)c1cscn1	1775992321	LFZWNTGQVLPBGR-CZUORRHYSA-N	304.459	3.619	0	50	DHAA	
Cc1cc2c(cn1)CN(C(=O)c1c(-c3ccccc3)noc1C)C2	1857693306	QUUBWNRIRZDHHA-UHFFFAOYSA-N	319.364	3.509	0	50	DHAA	
Cc1nn2cccnc2c1-c1cccc([C@@H](C)N2CCCC2)c1	1857721263	HDDYLOYXDDIFOT-OAHLLOKOSA-N	306.413	3.862	0	50	DHAA	
O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccccc1Cl	288024	VEERMTYTFQOMPI-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
CCN(CC)C(=O)c1cc(-c2ccc(Br)cc2)on1	423627	RGPBBNVHNWQLRB-UHFFFAOYSA-N	323.190	3.586	0	50	DHAA	
CCC(=O)Nc1ccc(Cl)c(NC(=O)Cc2ccccc2)c1	471987	NDDDRXHNGGXTQL-UHFFFAOYSA-N	316.788	3.870	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@@H](c1c(Cl)cccc1Cl)NCC2	4031362	ADCRKOWUVHTZCP-ONERCXAPSA-N	300.229	3.949	0	50	DHAA	biogenic
Cc1c(C(=O)O)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2	4839352	SBVLDNWAHAPWMD-VIFPVBQESA-N	303.745	3.587	0	50	DHAA	
CCCCCCOC(=O)OCn1c(=O)sc2ccccc21	5502291	VQRBGMRHETUVRC-UHFFFAOYSA-N	309.387	3.754	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(OC[C@@H]3CCCO3)c2)c1	10296605	BMFLVUBODQDARW-SFHVURJKSA-N	311.381	3.805	0	50	DHAA	
COc1ccc(C(=O)c2oc3cc(N)ccc3c2C)cc1OC	11731162	AGUSWZKERGSFMX-UHFFFAOYSA-N	311.337	3.572	0	50	DHAA	biogenic
Cc1c(C)n(-c2cccnc2)c2nc3c(c(N)c12)CCCCC3	12324800	MQXLSURYAADQRQ-UHFFFAOYSA-N	306.413	3.888	0	50	DHAA	
CC(=O)c1ccc(N2CCN([C@@H]3CCC[C@@H](C)C3)CC2)cc1	12385109	GTTRUHLJEHMXKG-DNVCBOLYSA-N	300.446	3.590	0	50	DHAA	
O=C(NCc1ccncc1)c1cc2c(s1)CCCCCC2	12608249	OTDLUNAODVIPMI-UHFFFAOYSA-N	300.427	3.732	0	50	DHAA	
COC(=O)c1sccc1Oc1ccccc1NC(=O)C1CC1	12950950	PCNXMSGTDMZCFW-UHFFFAOYSA-N	317.366	3.676	0	50	DHAA	
COC(=O)c1ccc(C)c(NC(=S)Nc2cccc(C)c2)c1	13793251	ZXYPTFGSCXENSY-UHFFFAOYSA-N	314.410	3.899	0	50	DHAA	
C/C=C(\C)CN1CC[C@H](C2CCN(Cc3cccnc3)CC2)C1	15064870	AIUPDXWLSJSMSU-ZPRVWAONSA-N	313.489	3.582	0	50	DHAA	
Cc1nc(Oc2cccc3c2OC(C)(C)C3)sc1C(=O)O	40162893	AXJYOLRJRIOBNN-UHFFFAOYSA-N	305.355	3.656	0	50	DHAA	
Cc1cnccc1-n1nc(C2CC2)nc1-c1ccc(=S)[nH]c1	65398678	ZGHANQVRNRFIFO-UHFFFAOYSA-N	309.398	3.573	0	50	DHAA	
CCCc1cc(N[C@H](c2ccccn2)C(C)C)n2nccc2n1	72146425	LZTMLWSFROBGMY-SFHVURJKSA-N	309.417	3.886	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C=C(Br)Br)[C@H](O)C2	104308183	HUAYCXOWHWKRMY-VAOFZXAKSA-N	324.056	3.805	0	50	DHAA	
C[C@@H]1C[C@H](N(C)Cc2nccs2)CCN1Cc1ccccc1	135132283	GWOKUOYLVDTLMX-NVXWUHKLSA-N	315.486	3.628	0	50	DHAA	
CCCN(Cc1ccccc1)Cc1nc(N)c2c(C)c(C)oc2n1	154191505	YCUIOJIMWPZXOI-UHFFFAOYSA-N	324.428	3.834	0	50	DHAA	
Cc1nc(C)c(-c2csc(NC(=O)[C@@H]3C[C@@H]3C3CC3)n2)s1	176739147	VLIZLPPUBJZFEG-GHMZBOCLSA-N	319.455	3.868	0	50	DHAA	
Cn1cnc(C(=O)N2CCCCC[C@@H]2/C=C/c2cccs2)c1	183321531	ICEJYKTZEJJMHL-MYSGNRETSA-N	315.442	3.580	0	50	DHAA	
O=C1Nc2ccccc2O[C@H]1c1ccc(Br)cc1	196238789	OHYNLCGPSKYOLI-ZDUSSCGKSA-N	304.143	3.521	0	50	DHAA	
C[C@@]12CC3CC(C(=O)Nc4ncccc4O)(C1)C[C@](C)(C3)C2	225493223	CTWYZDSOQULCOP-FGKMVVGBSA-N	300.402	3.722	0	50	DHAA	
CCc1ccc(CC)c(NC(=O)CC2C[C@@H]3CC[C@H](C2)N3)c1	237133436	LEDIOJJMUQGOMQ-ZXFUBFMLSA-N	300.446	3.671	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@@H]4C=C[C@H]1[C@@H]43)C2	254841185	NEXIGXOTTLWWTF-RTCZDUHTSA-N	309.453	3.862	0	50	DHAA	
C=CC(=O)N(Cc1ccccc1)[C@@H]1CCOc2ccc(OC)cc21	328600293	WPVOLBYLPSGDOA-GOSISDBHSA-N	323.392	3.734	0	50	DHAA	
CC(=O)N(C1CCC1)[C@H]1CCCN(C[C@H]2CC=CCC2)CC1	328632924	LPAJUDSVQLGTHT-HKUYNNGSSA-N	304.478	3.598	0	50	DHAA	
COc1cc(NC(=O)c2coc(SC)c2)c(C)c(OC)c1	632882237	BHCNFMHSJKUZFX-UHFFFAOYSA-N	307.371	3.579	0	50	DHAA	
O=C(OCC1CC(F)(F)C1)c1cc(O)ccc1C(F)(F)F	837713073	UJYQDXCPONRSIQ-UHFFFAOYSA-N	310.218	3.613	0	50	DHAA	
Cc1nc(CNc2cccc([C@@H]3CCCC(=O)N3)c2)sc1C	896070386	NIRRMZBMLXQWKQ-HNNXBMFYSA-N	315.442	3.713	0	50	DHAA	
COc1ccc(NC(=O)N(C)Cc2cccc3cccnc23)cc1	1202390737	USEJCCOEGHWQGB-UHFFFAOYSA-N	321.380	3.907	0	50	DHAA	
C[C@H](c1ccc2ccccc2c1)N(C)C(=O)[C@H]1CC[C@H](O)CC1	1506428323	YRXLZHKMXXGWTQ-IDHHARJASA-N	311.425	3.910	0	50	DHAA	
CCOP(=O)(Cc1csc(-c2ccccn2)n1)OCC	1776004393	QRZVCELPVCHEIQ-UHFFFAOYSA-N	312.331	3.971	0	50	DHAA	
O=C(OCCCCn1ccnc1)[C@H]1CCc2c(Cl)cccc21	2325779696	YDOKIPXNVKYKGP-HNNXBMFYSA-N	318.804	3.590	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCC(C)CC2)c1	124620	FUDFJBHPFJYIJY-KRWDZBQOSA-N	305.462	3.590	0	50	DHAA	
O[C@@H](CN1CCCCC1)CN(c1ccccc1)c1ccccc1	127000	OBOZOKPRZDQAJO-FQEVSTJZSA-N	310.441	3.672	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@H](C)O1	133938	QHCGOCLCVWCKGA-IUCAKERBSA-N	303.189	3.635	0	50	DHAA	
c1ccc([C@H]2COC(CC3=N[C@@H](c4ccccc4)CO3)=N2)cc1	160502	IUFHJPXOLHSJTC-IAGOWNOFSA-N	306.365	3.717	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C	168374	FSSFRUPTSRSZCI-UHFFFAOYSA-N	307.371	3.695	0	50	DHAA	
CCCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C	168887	RUSIUXHYVAMPCM-UHFFFAOYSA-N	308.385	3.776	0	50	DHAA	
COc1ccc(CN2CCN(c3ccc(C)cc3)CC2)c(C)c1C	213802	FZFZFBCAPHYHAW-UHFFFAOYSA-N	324.468	3.943	0	50	DHAA	
Cc1cc2ncn(C[C@H](O)COc3c(C)cccc3C)c2cc1C	242847	LTFLIVFKVNIORO-KRWDZBQOSA-N	324.424	3.710	0	50	DHAA	
O=C(Nc1ccc(Br)cc1F)c1cccs1	258575	JECWZKBCAPYBBM-UHFFFAOYSA-N	300.152	3.902	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2ccc(N3CCCC3)cc2)cc1C	317956	NRTACHHRVHDOAT-UHFFFAOYSA-N	324.424	3.921	0	50	DHAA	
CCOc1ccccc1NC(=S)Nc1cccc(OC)c1	619769	BROVDUCKFAIHEU-UHFFFAOYSA-N	302.399	3.903	0	50	DHAA	
CCN(CC)CCOC(=O)Nc1cccc(Cl)c1Cl	2171900	VEWZCAAXWNXTKA-UHFFFAOYSA-N	305.205	3.884	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1noc2c1CCc1ccccc1-2	2465929	RQMZBVZHJPYJPW-CHWSQXEVSA-N	310.397	3.843	0	50	DHAA	
Cc1ccc(NC(=O)Nc2nnc(-c3ccco3)s2)cc1	8770394	AUORXTPJAITHLV-UHFFFAOYSA-N	300.343	3.751	0	50	DHAA	
CC[C@H](C)CN1CCC2(CC1)C[C@@H]2C(=O)Nc1cccc(F)c1	12164212	ANYJBAZROMFFPC-WMLDXEAASA-N	318.436	3.912	0	50	DHAA	
CC(C)(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccon1	12381712	GALFPZMMZUPHSZ-UHFFFAOYSA-N	302.374	3.768	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2cc3c(s2)CCCCC3)CC1	12382538	WEDYXJBRVYBHTA-UHFFFAOYSA-N	320.502	3.620	0	50	DHAA	
CC(C)c1ccccc1NS(=O)(=O)Cc1ccc(F)cc1	12383095	HDNWBKHOFXYUMX-UHFFFAOYSA-N	307.390	3.891	0	50	DHAA	
CCn1cc(-c2cc(C(F)F)c3c(C)nn(CC)c3n2)cn1	13961075	QQMZQSIIMVEWQG-UHFFFAOYSA-N	305.332	3.581	0	50	DHAA	
O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1ccccc1	28292017	BOGSOCYYADMCRF-IBGZPJMESA-N	308.425	3.644	0	50	DHAA	
CCc1ccc(OC[C@@H](O)COc2ccc(Cl)cc2)cc1	28292818	ONFAEPPCKODLPC-OAHLLOKOSA-N	306.789	3.721	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@H]2c2ccccn2)cc1C	32561732	KEGCQNVAPSGUMX-LPHOPBHVSA-N	324.424	3.829	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)Cc2c[nH]c3ccccc23)c1	55253631	OOMOAZWULHAAKW-HNNXBMFYSA-N	321.424	3.503	0	50	DHAA	
CC(C)CN(Cc1cccc(Cl)c1)C(=O)c1cc(N)ccn1	55327910	GTAXUNPNWZFCHE-UHFFFAOYSA-N	317.820	3.616	0	50	DHAA	
CC(C)c1nccn1[C@H](C)c1nc(CCc2ccccc2)n[nH]1	65534804	REDQUUFXUCPYAL-CQSZACIVSA-N	309.417	3.519	0	50	DHAA	
Cc1nn(Cc2nncn2-c2cccc3ccccc23)c(C)c1C	67974201	RFVDBFIPBTVXKX-UHFFFAOYSA-N	317.396	3.591	0	50	DHAA	
Cc1n[nH]c(C)c1CCn1ccnc1-c1ccnc2ccccc12	71404165	KMAXFJOGTBKCFD-UHFFFAOYSA-N	317.396	3.681	0	50	DHAA	
Cc1nccn1CCCC(=O)N(C)[C@H]1CCCc2ccccc21	95392401	PCVZQYKMRPIBED-SFHVURJKSA-N	311.429	3.508	0	50	DHAA	
CCOC(=O)CCCSc1cccc(Br)c1	96024771	JDRGFVUVROZHAA-UHFFFAOYSA-N	303.221	3.885	0	50	DHAA	
O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@H]1C=C[C@H]2C12CC2	101127744	FZFDSNPOONNEQV-AHCXZYCDSA-N	315.372	3.541	0	50	DHAA	
Cc1ccc(NC(=O)c2oc(Br)cc2C)c(C)n1	119325577	AEFMIJCWDWZFQT-UHFFFAOYSA-N	309.163	3.615	0	50	DHAA	
O=C(N[C@H]1CCOc2ccc(F)cc21)c1cc2sccc2[nH]1	192089350	QABAVCNRJFANPF-NSHDSACASA-N	316.357	3.622	0	50	DHAA	
CCN(Cc1ccc(C)o1)Cc1cnc(N2CCCC2)s1	222469696	AZIVATOSKTUPPH-UHFFFAOYSA-N	305.447	3.667	0	50	DHAA	
C[C@H](C1CC1)N(Cc1ccccc1)C(=O)C[C@@H](N)c1ccccc1	237479353	MZQDRUSIZBVZDH-OXQOHEQNSA-N	322.452	3.904	0	50	DHAA	
CC[C@H]1CCCN1Cc1ccccc1OCCN1CCCCC1	244620004	FKBCACRDGBTFQG-IBGZPJMESA-N	316.489	3.926	0	50	DHAA	
CCOC(=O)Cc1c(C(F)(F)F)cccc1C(F)(F)F	263622920	CBTCKLMYJSRGMD-UHFFFAOYSA-N	300.198	3.830	0	50	DHAA	
COc1ccc2c(c1)C1(CC1)CN(c1ccncc1Cl)C2	357592593	ABMMOUIWWVNYCN-UHFFFAOYSA-N	300.789	3.795	0	50	DHAA	
CCc1nc(C)cc(Oc2ccc(-n3nc(C)cc3C)cc2)n1	413622057	RQUPTXOHKQDCMR-UHFFFAOYSA-N	308.385	3.942	0	50	DHAA	
COc1ccccc1[C@@H]1CC[C@@H](C)CN1Cc1ccnc(N)c1	664426636	WUXPFDWTRDDHOS-PBHICJAKSA-N	311.429	3.646	0	50	DHAA	
CC[C@@H](NC(=O)c1cccc(OC)c1F)c1nc(C)c(C)s1	822668773	FCFXABQLSYCQEG-GFCCVEGCSA-N	322.405	3.789	0	50	DHAA	
CC(C)(C)Cc1ncc(-c2nc([C@@H]3CCCOC3)no2)s1	901966315	MMKHQUYQHIGLOU-SNVBAGLBSA-N	307.419	3.676	0	50	DHAA	
Cc1ccc2nc(N3CCC[C@]4(CCC[C@H]4O)C3)cc(C)c2c1	1704307838	KWXHETCAEXASQK-UYAOXDASSA-N	310.441	3.983	0	50	DHAA	
CCc1ccccc1NC(=O)CCNc1cc(C(C)C)ncn1	1772703370	XBJOGUXKKGVCBV-UHFFFAOYSA-N	312.417	3.603	0	50	DHAA	
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1cccc(C=O)c1	1772717735	IKAIFUXROOOGBZ-AAEUAGOBSA-N	313.180	3.996	0	50	DHAA	
COc1ccc(-c2nccn2[C@H]2CCN(C)C[C@@H]2C)cc1Cl	1857733437	KSRCFNVJXIWRDR-WFASDCNBSA-N	319.836	3.725	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)/C=C/c2ccccc2)C[C@H](C2CC2)O1	1857734160	LZGZQMWBLCLDGO-LIVJGKJPSA-N	313.441	3.896	0	50	DHAA	
CC(C)(C)CC[C@H](CCNCc1cc(C(C)(C)C)n[nH]1)C(=O)O	2325771097	PTFYWPFGMMBDSC-CYBMUJFWSA-N	323.481	3.714	0	50	DHAA	
Cc1cc(C)c([C@H](CO)NCc2c(C)cc(C)nc2C)c(C)c1	2325771919	BXBRMRCLTPWJMH-IBGZPJMESA-N	312.457	3.755	0	50	DHAA	
CC[C@@H](CC(=O)N1CCC[C@]1(C)CCCO)CC(F)(F)F	2325779926	QQLNERHKSDBKLK-GXTWGEPZSA-N	309.372	3.509	0	50	DHAA	
Cc1c(C2CCCCC2)noc1NC(=O)[C@@]12CCC[C@@H](CO1)C2	2325814779	OZGLGYANKITNDB-ACJLOTCBSA-N	318.417	3.928	0	50	DHAA	
Cc1ccc(-c2nc3ccc(Br)cc3c(=O)o2)cc1	89127	MVHSHYUVOKRHKN-UHFFFAOYSA-N	316.154	3.926	0	50	DHAA	
COc1ccccc1NC(=O)c1cccc(Br)c1	191934	YFFPYZAYSRBTHW-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
O=C1CCCc2nn(-c3ccccc3)c(-c3ccccc3O)c21	202358	SDPHUFNYQYHFJB-UHFFFAOYSA-N	304.349	3.764	0	50	DHAA	
CCc1ccc(-c2csc(NC(=O)CCCC(=O)O)n2)s1	205103	SMIHISGQWGHXLW-UHFFFAOYSA-N	324.427	3.627	0	50	DHAA	
O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCCC1	263825	WWTHZWQDHGXSFI-UHFFFAOYSA-N	309.818	3.668	0	50	DHAA	
CCOC(=O)c1c(COc2ccccc2)oc2ccc(O)cc12	272993	WMKWHWVWSKDZQK-UHFFFAOYSA-N	312.321	3.894	0	50	DHAA	
Cc1cccc(C(=O)NC(=S)Nc2ccccc2Cl)c1	361283	AAALMGUBYISMQX-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
Cc1ccc(N[C@@H]2SC(=O)N(c3cccc(C)c3)C2=O)cc1	1318028	ATFSAVUYMNYPAL-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
O=C(c1ccncc1)N(Cc1ccccc1)Cc1ccccc1	2748319	RRZVCNCRXDWOCI-UHFFFAOYSA-N	302.377	3.924	0	50	DHAA	
Cn1c2ccccc2c2nnc(SCCc3ccccc3)nc21	2871885	MISCLQUVPAQFLO-UHFFFAOYSA-N	320.421	3.851	0	50	DHAA	
COc1ccc(C)cc1S(=O)(=O)Nc1ccc(C(C)C)cc1	2890968	MYINHWICCOMQQH-UHFFFAOYSA-N	319.426	3.928	0	50	DHAA	
CSc1ccccc1C(=O)Nc1cccc(NC(C)=O)c1	4834434	JPKBBKSBFSEVBP-UHFFFAOYSA-N	300.383	3.619	0	50	DHAA	
CC(C)c1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1	4854494	UXXUKLHEYRJJTJ-AWEZNQCLSA-N	310.397	3.626	0	50	DHAA	
CCOC(=O)[C@H](Cc1ccc(Cl)cc1Cl)c1ccno1	5796606	AXKQUNLOEFWORV-LLVKDONJSA-N	314.168	3.871	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	12138453	GOMBVKNAQPHEOM-CYBMUJFWSA-N	302.418	3.734	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)NC2CCCCC2)c1	12138852	HMRVOGCEPGVJQS-ZDUSSCGKSA-N	317.433	3.669	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1	12383939	BMOFKTDBQRITMO-GFCCVEGCSA-N	318.804	3.770	0	50	DHAA	
COc1ccc(N[C@H]2CCCN(C3Cc4ccccc4C3)C2)cc1	12436279	NDGJYPPGXHFXKK-IBGZPJMESA-N	322.452	3.739	0	50	DHAA	
O=C(OCc1ccccc1)N1CCC2(CC1)CNc1ccccc12	16678118	XJUPGFXGJQIYQG-UHFFFAOYSA-N	322.408	3.783	0	50	DHAA	in-vitro
Cc1cc2c(=O)n(CCc3ccccc3)c(=S)[nH]c2s1	17030856	MFXMJYSJASUMSL-UHFFFAOYSA-N	302.424	3.672	0	50	DHAA	
Cc1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccccc2C)c1	20292456	UMYWYJBGVZJQJP-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
O=C(OCCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1	34099422	ZREYSAAUCNAYDU-UHFFFAOYSA-N	300.745	3.616	0	50	DHAA	
CCc1nc(NCCCn2ccnc2)c2cc(CC)sc2n1	41090092	HVLWGCLVIYGLTO-UHFFFAOYSA-N	315.446	3.515	0	50	DHAA	
COc1cccc(CN2CCN(c3cccc(C)c3C)CC2)c1	55543304	LWMOXXJKLDSGLY-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CNc1cc(C(=O)N2CCCC[C@@H]2CCc2ccccc2)ccn1	77287910	GLEAJMKULAGNPO-GOSISDBHSA-N	323.440	3.751	0	50	DHAA	
O=C(Nc1cc(F)cc(F)c1F)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	97515181	XRFUMIOHPIHDCD-SKWLPYGWSA-N	310.319	3.614	0	50	DHAA	
C[C@H]1CN(C(=O)c2cc(C3CC3)on2)CC[C@@H]1c1ccccc1	174228628	SWDYLLPMKBKWQF-BBRMVZONSA-N	310.397	3.818	0	50	DHAA	
CC(C)n1cc(CN(C)CCOc2cccc(Cl)c2)cn1	179770668	NROLKMQMFKGBHG-UHFFFAOYSA-N	307.825	3.628	0	50	DHAA	
C[C@H](c1cccc(CN(Cc2cccnc2)C2CC2)c1)N(C)C	216314984	YWLXNQSWUPDTFA-MRXNPFEDSA-N	309.457	3.869	0	50	DHAA	
Cc1c(NC(=O)c2cccnc2N(C)C)cccc1C(F)(F)F	225474917	CQVMZMDLCHIBQC-UHFFFAOYSA-N	323.318	3.727	0	50	DHAA	
C[C@@H]1C[C@H](N)CCN1C(=O)CC1CCC(c2ccccc2)CC1	237380615	QREYRLTUFLAPBH-JVGQSUMCSA-N	314.473	3.689	0	50	DHAA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C=C(O)C=C[C@]43C)[C@@H]1CCC2=O	253614912	IDGBGVTYAWZBIJ-XGBFENIZSA-N	300.398	3.605	0	50	DHAA	
O=C(O)Cc1ccccc1NC(=O)CC1CC(c2ccccc2)C1	262741248	AJRWFBYYDGIBIY-UHFFFAOYSA-N	323.392	3.836	0	50	DHAA	
CN(C)c1nnc(SCCCc2ccc(Cl)cc2)s1	303872447	VEAWMLVRJKTKKS-UHFFFAOYSA-N	313.879	3.982	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccc(C3CCOCC3)cc2)[C@@H](C)[C@@H]1C	633463355	QJIJVAURLACTIK-KFWWJZLASA-N	301.430	3.697	0	50	DHAA	
O=C(C[C@H]1CCOC1)NCc1sc2ccccc2c1Cl	670450072	YKLNZQJSOMYAAN-SNVBAGLBSA-N	309.818	3.598	0	50	DHAA	
Cc1ccc(N2CCC(N3CCC[C@H](c4cc[nH]n4)C3)CC2)cc1	1506400620	OIZPCUXQWWBDIT-KRWDZBQOSA-N	324.472	3.567	0	50	DHAA	
Cc1cn2cc(-c3ccc4c(c3)CCC(=O)N4C)cc(C)c2n1	1875283531	VXUZIXANRVQWBW-UHFFFAOYSA-N	305.381	3.527	0	50	DHAA	
C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)c1cnc(Cl)s1	1875311569	FMBKAWODHIPFFU-YPMHNXCESA-N	320.845	3.890	0	50	DHAA	
CC(C)(C)OC1CC(NCc2cccc(-c3cncnc3)c2)C1	2325788440	GRJOEWNAPWNGIW-UHFFFAOYSA-N	311.429	3.579	0	50	DHAA	
COc1ccccc1/C=C/C(=O)N1CC[C@@H](c2ccccc2)C1	315420	UUFRJDDZKSOSMN-IENJSVCTSA-N	307.393	3.725	0	50	DHAA	
Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(F)c3)cc2)n1	1052486	SKKLWEQZOURJNE-UHFFFAOYSA-N	309.344	3.881	0	50	DHAA	
O=C(C[C@H](C(=O)O)c1cccc(F)c1)c1ccc(Cl)cc1	1397620	HLPRCQVUCNWKGB-AWEZNQCLSA-N	306.720	3.920	0	50	DHAA	
CC(=O)Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	2563074	DBXQAPGFWYIOGN-KPFFTGBYSA-N	310.393	3.957	0	50	DHAA	
Cc1cc2nc(-c3ccco3)cc(C(F)(F)C(F)(F)F)n2n1	2802655	VPYOBNJLLASMOM-UHFFFAOYSA-N	317.217	3.952	0	50	DHAA	
O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC=CC[C@H]1C(=O)O	3024401	VUAMWEZSKAOCGZ-VHSXEESVSA-N	314.168	3.599	0	50	DHAA	
Cc1cccc(OCCCn2c([C@@H](C)O)nc3ccccc32)c1	13479704	OSILCTGQOZVBMJ-OAHLLOKOSA-N	310.397	3.867	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1	38834373	LJXDFKHPZBICJO-UHFFFAOYSA-N	321.380	3.582	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1ccc(NC(C)=O)cc1)C1CCCC1	63869783	QFNHGROFSXIRFR-CYBMUJFWSA-N	302.418	3.828	0	50	DHAA	
Cc1ccc(-n2nc(C3CC3)nc2[C@H](O)c2ccccc2)cc1C	65419675	KMXGUXGEUSVHIZ-GOSISDBHSA-N	319.408	3.843	0	50	DHAA	
Cc1ccc(NC(=O)NCC[C@H]2CCCN(C(C)C)C2)cc1C	67727087	LCSAMBUXCMMUEX-QGZVFWFLSA-N	317.477	3.935	0	50	DHAA	
C[C@H](CN(C)Cc1cc(-c2cccnc2)no1)c1ccccc1	77322826	QMMNRMFUYZVPGD-OAHLLOKOSA-N	307.397	3.972	0	50	DHAA	
COc1cc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)ccn1	77378391	VEHTZDDWEQAFTK-INIZCTEOSA-N	314.360	3.597	0	50	DHAA	
Cc1ccc(C(=O)N2CC(Oc3c(C)cccc3C)C2)c(F)c1	91943424	VOEUOVLPPCFWNE-UHFFFAOYSA-N	313.372	3.654	0	50	DHAA	
CCSc1ccc(C(=O)Nc2sc(CC)nc2C)cn1	170601203	CHHJDEJJMPELAT-UHFFFAOYSA-N	307.444	3.773	0	50	DHAA	
CC(C)c1nnc(NC(=O)[C@H]2C[C@@]23CCc2ccccc23)s1	175215066	QHTCIJMKHJOBST-CXAGYDPISA-N	313.426	3.504	0	50	DHAA	
CSc1cccc(CN(C)C(=O)c2sc(C)nc2C)c1	215532821	QRRSXHPBOORSLM-UHFFFAOYSA-N	306.456	3.754	0	50	DHAA	
CC[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1ccccn1	219943613	SLAJMUSGRHFBAU-CYBMUJFWSA-N	308.303	3.982	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)CCCOCc2ccccc2)cn1	222622012	NPSOCSRLKGWBDF-MRXNPFEDSA-N	312.413	3.564	0	50	DHAA	
FC(F)(F)c1cnc(N[C@@H]2CCN3CCCC[C@@H]23)c(Cl)c1	222683515	MWUCWAYOQTVIDR-NEPJUHHUSA-N	319.758	3.793	0	50	DHAA	
Cc1cccc(CN[C@@H]2CSC[C@H]2C)c1Br	253393521	DYSKIDLOLXLQAJ-ZYHUDNBSSA-N	300.265	3.599	0	50	DHAA	
C[C@H](NC1CCN(Cc2ccsc2)CC1)c1cccc(O)c1	253433487	XOFYQZRSPTUNOH-AWEZNQCLSA-N	316.470	3.769	0	50	DHAA	
CC[C@]1(O)c2ccccc2[C@@H](c2ccccc2)[C@]1(C)CN(C)C	261361519	HLOMJYSWLVTBHK-HKBOAZHASA-N	309.453	3.998	0	50	DHAA	
Cc1nocc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1	293370432	VGGRMRHQCXMULZ-UHFFFAOYSA-N	308.385	3.795	0	50	DHAA	
C[C@@H](CCc1ccccc1)OC(=O)c1c(F)cc(O)cc1F	746987093	MGGHLTYXCJTHFD-NSHDSACASA-N	306.308	3.849	0	50	DHAA	
Cc1cc(C(=O)N[C@H](C)C2=CCCCC2)cc2sc(N)nc12	827587930	TZADKALXUXMCSN-LLVKDONJSA-N	315.442	3.806	0	50	DHAA	
COc1ccc(NC(C)(C)C(=O)N2CCC[C@@H](C)CC2)cc1	1506418931	KTMLSMDWMBTXMZ-CQSZACIVSA-N	304.434	3.534	0	50	DHAA	
COc1ccc(-c2nccn2[C@@H]2CC[C@H](N)C2)c2ccccc12	1857667520	OPZXVVSJTJFYDA-UONOGXRCSA-N	307.397	3.764	0	50	DHAA	
COC[C@H](NC(=O)C(C)(C)Oc1cccc(C(C)C)c1)C1CC1	1875264836	ZXLSHPPNUFOHPA-KRWDZBQOSA-N	319.445	3.509	0	50	DHAA	
CCCc1cccc(COc2cccc3c2CCCC(=O)N3)n1	1875322763	GPVOIDVQAPVZJD-UHFFFAOYSA-N	310.397	3.888	0	50	DHAA	
CC(C)(C)c1cncc(CNc2ccc(-n3ccnn3)cc2)c1	2325774058	ZUOHJLZTJLMNOC-UHFFFAOYSA-N	307.401	3.572	0	50	DHAA	
O=C(c1cc2sc3ccccc3c2s1)N1CCOCC1	90216	NMHVFWZHLOLZTQ-UHFFFAOYSA-N	303.408	3.588	0	50	DHAA	
Cn1nc(C(F)(F)F)c(C=O)c1Oc1ccc(Cl)cc1	169005	QWQFYYVRBOEOJP-UHFFFAOYSA-N	304.655	3.697	0	50	DHAA	
CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCC	360731	RJZTWXJZJUSSFE-UHFFFAOYSA-N	320.820	3.822	0	50	DHAA	
COc1cccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)c1	472063	NFDKQRXQICFNOG-UHFFFAOYSA-N	321.380	3.750	0	50	DHAA	
CCOC(=O)[C@H]1CCCN1C(=O)c1ccc(-c2ccccc2)cc1	477011	OTMSRPNZUAYNHX-GOSISDBHSA-N	323.392	3.521	0	50	DHAA	
Cc1c(C)c2ccc(O[C@@H](C(=O)O)c3ccccc3)cc2oc1=O	4040155	OKVOMJFQVVOHNW-QGZVFWFLSA-N	324.332	3.615	0	50	DHAA	biogenic
CC(=O)N(Cc1nc(-c2ccc(C)cc2)no1)C1CCCCC1	4513068	OFHRSOIIZOULNQ-UHFFFAOYSA-N	313.401	3.726	0	50	DHAA	
COc1cc(OC)c(NC(=O)/C=C/c2ccco2)cc1Cl	4542444	LELPKOPZITUCLB-AATRIKPKSA-N	307.733	3.602	0	50	DHAA	
O=C(O)[C@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)O	4831810	PHJIZAYKVVVWIS-XLAORIBOSA-N	322.360	3.525	0	50	DHAA	
COc1ccc(CCN[C@H](C)CCc2ccc(OC)cc2)cc1	4989180	CVNUMLMIVJNQST-MRXNPFEDSA-N	313.441	3.857	0	50	DHAA	
CCc1ccccc1NC(=S)Nc1ccccc1C(=O)OC	5878789	BTJPRRWDNBSFOR-UHFFFAOYSA-N	314.410	3.845	0	50	DHAA	
CCCN1CCC[C@@H]1C(=O)Nc1ccc(-c2cscn2)cc1	12573794	FYPPFORPRUBLHI-MRXNPFEDSA-N	315.442	3.623	0	50	DHAA	
O=C(C[C@@H](c1cccc(O)c1)c1cccc(Cl)c1)NC1CC1	15072669	DBAFJWKNPMEPBC-QGZVFWFLSA-N	315.800	3.846	0	50	DHAA	
C[C@@H](NCc1ccccc1C(F)(F)F)[C@@H](O)c1ccccc1	20312707	HTMPOPZDCKLWDK-MLGOLLRUSA-N	309.331	3.917	0	50	DHAA	
CSc1cccc(CNC(=O)Cc2csc(C(C)=O)c2)c1	20776260	PEFXQSSVRJGUMG-UHFFFAOYSA-N	319.451	3.532	0	50	DHAA	
O=c1cc(C2CC2)nc(-c2ccccc2CN2CCCCCC2)[nH]1	48351475	QRTOORBTNHLNIE-UHFFFAOYSA-N	323.440	3.690	0	50	DHAA	
CC(C)Cc1ncc2c(n1)CN(c1cccc(C(F)(F)F)n1)C2	67695475	KELNAMSSSHDFFI-UHFFFAOYSA-N	322.334	3.609	0	50	DHAA	
CC(CN(CCO)CC(C)=C(Cl)Cl)=C(Cl)Cl	71767101	HZDFKXZPYQZOEX-UHFFFAOYSA-N	307.048	3.699	0	50	DHAA	
O=C(Nc1cccc2ncccc12)c1ccccc1[C@H]1CCNC1	72158810	FXUQJQKFWNRDAC-AWEZNQCLSA-N	317.392	3.564	0	50	DHAA	
COC[C@@H]1CCN(C(=O)Nc2ccccc2-c2ccccc2)C1	95512431	HTFFFNQILAUQFY-OAHLLOKOSA-N	310.397	3.854	0	50	DHAA	
CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2cccc3cn[nH]c23)C1	95520610	KLQIKEVVEHGDKO-FZKQIMNGSA-N	312.417	3.995	0	50	DHAA	
CC(=O)c1ccc(NC(=O)Nc2ccc(O)c(Cl)c2)cc1	170609659	QPCFQMPSFVXEJW-UHFFFAOYSA-N	304.733	3.892	0	50	DHAA	
CCCc1nc(CNC(C)(C)c2cccc(Cl)c2F)no1	186886782	QHDLVWTZLFRKRR-UHFFFAOYSA-N	311.788	3.840	0	50	DHAA	
Cc1n[nH]c(C)c1CC(=O)Nc1ccc(OC(C)C)c(Cl)c1	189443992	CZOSAQWTOGEPFI-UHFFFAOYSA-N	321.808	3.648	0	50	DHAA	
COCc1cccc(CNC[C@@H]2CCO[C@H]2c2ccccc2)c1	192374290	ULFHLOSBPKVBLG-PMACEKPBSA-N	311.425	3.700	0	50	DHAA	
CC(=O)c1ccc(C(=O)N(CC(F)F)c2ccc(F)cc2)cc1	193850201	RXSJPKPHCYONBJ-UHFFFAOYSA-N	321.298	3.940	0	50	DHAA	
Cc1c(C2CC2)n[nH]c1NC(=O)[C@H](C)O[C@H]1CCC[C@@H](C)C1	195530375	INNRUTNEBHZEKG-OSMZGAPFSA-N	305.422	3.518	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2ccc(-n3ccnc3)cc2)on1	216061621	YFVRTEQCNISXPA-KRWDZBQOSA-N	308.385	3.506	0	50	DHAA	
COc1ccc([C@H](O)[C@H](C)N[C@H]2CCC[C@@H](C3CC3)C2)cc1	252510858	CHEFIUIZGVKAAA-WITVHBPWSA-N	303.446	3.676	0	50	DHAA	
CSc1nc(-c2ncc(C(F)(F)F)cc2F)nc(C)c1F	261494855	MOSKLDYYTVKSOQ-UHFFFAOYSA-N	321.274	3.866	0	50	DHAA	
Cc1ccc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)o1	263588380	SQOXAWBOXSUYJV-UHFFFAOYSA-N	315.336	3.841	0	50	DHAA	
Cc1cccc(CN(Cc2ccccn2)[C@H]2CCCNCC2)c1	275495071	AVTOVKVTZKDIBM-FQEVSTJZSA-N	309.457	3.534	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@H](C(C)C)CC2)cc(O)n1	622374220	GYKASWZTXCWSEX-AWEZNQCLSA-N	304.434	3.809	0	50	DHAA	
CC[C@H](NC(=O)N1CCC[C@H](OC)CC1)c1csc(C)c1	888094380	RJVPZIQGPFUHHP-GJZGRUSLSA-N	310.463	3.718	0	50	DHAA	
O=c1c(C(F)(F)F)cc(C2CC2)nn1CC1CCCCC1	917567526	VJTBBHKBELQDIQ-UHFFFAOYSA-N	300.324	3.720	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)CN(C)C1CCCC1	952983260	PEPOIHPADVSMDR-UHFFFAOYSA-N	324.852	3.942	0	50	DHAA	
OCCCNCc1cccc(-c2cnc3cccc(F)c3c2)c1	1875241252	RYMILLNWIOUWDB-UHFFFAOYSA-N	310.372	3.513	0	50	DHAA	
CC(C)c1cccc(NC(=O)N2CCC[C@H](C)[C@@H]2CCN)c1	1875353793	GJQOZSBBPCDSIR-YOEHRIQHSA-N	303.450	3.791	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H]3C[C@@H]4C[C@H]2[C@@H]3C4)c2nccc(C)c2c1	2325783970	PPPXQHHKQJPAFV-MMNPAVHPSA-N	306.409	3.722	0	50	DHAA	
C[C@@H](NC(=O)c1cc(-c2ccccc2)cs1)c1nccn1C	2325859573	BPDHBNFRFFHGMN-GFCCVEGCSA-N	311.410	3.640	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)c3ccn4nccc4c3)[C@@H]1C2	2325865689	MHFLZNCHGARANR-RDJZCZTQSA-N	310.397	3.874	0	50	DHAA	
O=C(Nc1ccccc1C(=O)Nc1nccs1)c1ccccc1	144060	XKDRMCXMNRVMDM-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
C[C@@H]1CCCC[C@H]1OC(=O)NC(C(F)(F)F)C(F)(F)F	198282	VRHUGIBBUSYLNG-RNFRBKRXSA-N	307.234	3.785	0	50	DHAA	
COc1ccc(C2=NN3[C@H](C2)c2ccccc2OC3(C)C)cc1	278057	HNUUQALCDNASOU-QGZVFWFLSA-N	308.381	3.975	0	50	DHAA	
Cn1c(SCc2ccc(Cl)cc2)nc2ccccc2c1=O	2802480	ZJMYNCCTPDLDBX-UHFFFAOYSA-N	316.813	3.879	0	50	DHAA	
Cc1cc(C(F)(F)F)nc2nn3c(c12)NCC[C@@H]3C(F)(F)F	2807917	RJFZGEUOTRWTND-SSDOTTSWSA-N	324.228	3.678	0	50	DHAA	
C[C@H](Sc1nc2ccccc2[nH]1)c1nc2ccccc2c(=O)[nH]1	5028287	DMYVCCPNKJVRSW-JTQLQIEISA-N	322.393	3.653	0	50	DHAA	
Cc1nn(-c2nc3ccccc3s2)c2c1C(=O)CC(C)(C)C2	9938777	DMXBEZYZRXHZAY-UHFFFAOYSA-N	311.410	3.946	0	50	DHAA	
Cc1ccccc1C[C@@]1(CO)CCCN(C2CCSCC2)C1	12021730	MPEPNKXVGNMTIM-IBGZPJMESA-N	319.514	3.508	0	50	DHAA	
O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(F)cc1F	14291474	UQCGDUPXHQNCQR-UHFFFAOYSA-N	317.744	3.560	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)cc1	14638605	JWXLEGZVJBTWSY-SFHVURJKSA-N	311.381	3.805	0	50	DHAA	
Cc1ccc(Cn2nccc2NC(=O)c2cccc(C)c2)cc1	28292906	BBYLZXHVCZUCNW-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
Cc1ccsc1[C@@H]1CCN(C(=O)CC2=CCCCC2)C[C@H]1O	65373805	SHUQTMNGLVPWKY-HZPDHXFCSA-N	319.470	3.624	0	50	DHAA	
CCc1ncc2c(n1)CN(c1ccnc3ccc(Cl)cc13)C2	67743315	BIUOKHBOOSPDIU-UHFFFAOYSA-N	310.788	3.761	0	50	DHAA	
O=C(c1ccncc1)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71758801	PWWNDVRWFWXSFF-INIZCTEOSA-N	312.388	3.706	0	50	DHAA	
O=C(c1ccccc1)[C@@H](CN1CCSCC1)c1ccccc1	71770153	OUDTYUYHBKMZIP-SFHVURJKSA-N	311.450	3.702	0	50	DHAA	
O=C1C[C@@H](c2ccc(F)cc2F)c2cnn(C3CCCC3)c2N1	72119326	NXAMJGJFNQOFQL-ZDUSSCGKSA-N	317.339	3.751	0	50	DHAA	
Cc1csc(N2CCC([C@H](O)CCc3ccccc3)CC2)n1	77376420	AKBKGLQPLAKAAB-QGZVFWFLSA-N	316.470	3.662	0	50	DHAA	
Cc1cc(C(F)(F)F)cc(N2CCC[C@@H](c3ncc[nH]3)C2)n1	77564272	FCJPCMANMXCQRA-LLVKDONJSA-N	310.323	3.516	0	50	DHAA	
COc1ccc(CN2CCCC[C@@H]2CCC(=O)O)cc1Cl	86755534	KSIBCNRAEWXHEJ-CYBMUJFWSA-N	311.809	3.568	0	50	DHAA	
CC[C@@H](Nc1nc(C)nc2onc(C)c12)c1nc(C)c(C)s1	95366513	AIFGVLAGZRQTCJ-LLVKDONJSA-N	317.418	3.871	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1ccc(CN2CCCC2)s1	97213214	HAZKICSXBIIAPI-UHFFFAOYSA-N	319.474	3.581	0	50	DHAA	
Cc1ccc(SCCCN(C)C(=O)c2cc(C)no2)cc1	97655530	BDNWQCQXXXUDNS-UHFFFAOYSA-N	304.415	3.546	0	50	DHAA	
COC(=O)c1cccc(-c2cc(Cl)cc(C(=O)OC)c2)c1	97757217	RXRWWGMHAROLFU-UHFFFAOYSA-N	304.729	3.580	0	50	DHAA	
CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)Nc1cccnc1	120921653	SUFLYKHQSVECHU-UHFFFAOYSA-N	320.396	3.817	0	50	DHAA	
COCc1ccc([C@H]2CCCN2[C@H](C)c2nc(C(C)C)no2)o1	131124930	LYYSSYPJWOYOES-TZMCWYRMSA-N	319.405	3.831	0	50	DHAA	
Cc1ccsc1[C@H]1CCN(C/C=C/c2ccco2)C[C@@H]1O	210340232	BUISFIPZNSBPSE-RXVFXRRZSA-N	303.427	3.513	0	50	DHAA	
CC(=O)c1cc(CN2CCCC[C@@H]2CCn2cccn2)cs1	216443735	HLSAWVVYRNSXBX-MRXNPFEDSA-N	317.458	3.592	0	50	DHAA	
CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)OC(C)(C)C	221638615	KSMWGMAFQXZKET-UHFFFAOYSA-N	323.780	3.757	0	50	DHAA	
O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)[C@@H]1CCCOC1	242288027	YKMXYPLSKQTNGA-CQSZACIVSA-N	321.380	3.595	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@@H](N[C@H]2CCCc3sccc32)C1	252476802	BWGRJYMAQGUNDJ-XBEYBXDOSA-N	311.516	3.795	0	50	DHAA	
Oc1c(Br)cc(OC(F)F)cc1Br	263623407	HDMSQSFOUKFMDT-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
FC(F)(F)[C@@H]1CCC[C@H](c2nc(Cc3cccnc3)no2)C1	273675305	GJUUGLGPKKJQBV-NWDGAFQWSA-N	311.307	3.892	0	50	DHAA	
Cc1cncc(C(=O)N[C@H]2CC(C)(C)Oc3cc(F)ccc32)c1	332280016	BIXHUUJWHHNKFO-HNNXBMFYSA-N	314.360	3.561	0	50	DHAA	
Clc1ccc([C@@H](CNC2CCOCC2)N2CCCCC2)cc1	534634705	BBWNATDOIOCOJH-GOSISDBHSA-N	322.880	3.636	0	50	DHAA	
CCc1cnc(CN2CCC(Cc3nc4ccccc4[nH]3)CC2)o1	660856178	ZRSBHQLPELDOLA-UHFFFAOYSA-N	324.428	3.568	0	50	DHAA	
O=C(Nc1ccnc(Cc2ccccc2)n1)[C@H]1CC12CCCC2	1320005693	MURWQRLOVKBTKS-OAHLLOKOSA-N	307.397	3.586	0	50	DHAA	
Cn1cc(CCN[C@H]2CCCc3ncccc32)c2ccccc21	2325856307	JWIPLGAWHOYPRM-IBGZPJMESA-N	305.425	3.783	0	50	DHAA	
COc1cccc(NC(=O)Nc2ccc3c(c2)nc(C)n3C)c1	469805	ZZZNVZMIBLYSAK-UHFFFAOYSA-N	310.357	3.534	0	50	DHAA	
CCOc1ccccc1NC(=S)NCc1ccccc1OC	610304	VTISWZMTSIVSRR-UHFFFAOYSA-N	316.426	3.581	0	50	DHAA	
CCOc1ccc(OCCCOc2ccccc2OC)cc1	2985196	CVCYYWVGVYVEQR-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
C[C@@H]1C(c2ccccc2)=[N+]([O-])[C@](C)(c2ccc(Cl)cc2)N1O	3904799	DTVMNQRNCCSXAT-SJKOYZFVSA-N	316.788	3.606	0	50	DHAA	
c1ccc(OCCn2c([C@@H]3CCCO3)nc3ccccc32)cc1	4386863	CRWUORRAMQHBGW-SFHVURJKSA-N	308.381	3.967	0	50	DHAA	
O=C(CSc1ccccc1C(=O)O)Nc1ccc(Cl)cc1	4604688	VQQFNBRBIAVAIZ-UHFFFAOYSA-N	321.785	3.769	0	50	DHAA	
Cc1sc(NC(=O)/C=C/c2ccccc2)c(C(=O)O)c1C	4865531	ZAFWIXYCFAXUEJ-CMDGGOBGSA-N	301.367	3.715	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)COc1ccccc1F	5466274	GLZJQQHRXMEORR-UHFFFAOYSA-N	301.361	3.968	0	50	DHAA	
CCOC(=O)c1oc2c(C)cccc2c1CN1CCCCC1	5857873	YSBVQRXVGIMEMH-UHFFFAOYSA-N	301.386	3.904	0	50	DHAA	
COc1ccc(CCNC(=S)Nc2cc(C)ccc2C)cc1	13468630	RVBPHIDPWDOIMV-UHFFFAOYSA-N	314.454	3.841	0	50	DHAA	
O=C(Nc1c[nH]c2ccccc12)c1ccc([C@@H]2CCCN2)s1	19773984	HCWGPZBZUMQZFZ-ZDUSSCGKSA-N	311.410	3.906	0	50	DHAA	
CCC1(CC)C[C@H]1C(=O)N1CCC(CCn2ccnc2C)CC1	19788151	YROZELPBOUZEKX-KRWDZBQOSA-N	317.477	3.647	0	50	DHAA	
Nc1cc(C(F)(F)F)c(Br)cc1Br	40566707	LHDNHSKFNNUECM-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
c1ccc([C@H]2CCCN2Cc2cccc(Cn3cccn3)c2)nc1	65454861	FHNJNFBZLOMIJR-HXUWFJFHSA-N	318.424	3.664	0	50	DHAA	
O=C(c1ccoc1)N1CCC(Oc2ccc(Cl)cc2)CC1	77542011	OQSXZQOPRKRKKJ-UHFFFAOYSA-N	305.761	3.617	0	50	DHAA	
CCN(c1ccccc1C)S(=O)(=O)c1cnc(Cl)c(C)c1	117227351	BEMPKVUFUCVDCA-UHFFFAOYSA-N	324.833	3.567	0	50	DHAA	
Cc1cnc(NC(=O)c2cc(C(C)C)on2)c(Br)c1	162475154	YQLOLWJAEBHFQN-UHFFFAOYSA-N	324.178	3.516	0	50	DHAA	
CC(C)n1cc([C@@H](C)Nc2ccc3c(c2)CCCC(=O)N3)cn1	179815325	CAPKECHAAOKZRY-CYBMUJFWSA-N	312.417	3.912	0	50	DHAA	
Clc1ccc(Cc2noc(C3CCN(C4CC4)CC3)n2)cc1	192704263	UZCONEZDTRPXNK-UHFFFAOYSA-N	317.820	3.656	0	50	DHAA	
CCCCSc1ncc(CN(C)Cc2csc(C)n2)cn1	215624449	DXSRVMOAPULGSI-UHFFFAOYSA-N	322.503	3.766	0	50	DHAA	
CN(Cc1nccs1)C(=O)Nc1ccc(C2CC2)c(F)c1	252482989	DRWQULDFJVDWKK-UHFFFAOYSA-N	305.378	3.824	0	50	DHAA	
Cn1cc([C@H](N[C@H]2CCC[C@@H](C3CC3)C2)C(F)(F)F)cn1	253427754	AMTVNFSSTNULLH-XBFCOCLRSA-N	301.356	3.582	0	50	DHAA	
CC(C)(c1ccccc1)C1(NCc2cccc(C(=O)O)c2)CC1	263404383	JESLACQLULNGOD-UHFFFAOYSA-N	309.409	3.985	0	50	DHAA	
CC(C)SCCNC(=O)N1CCCC[C@H]1c1nccs1	287997974	LCFYIRYRSMWHGO-LBPRGKRZSA-N	313.492	3.521	0	50	DHAA	
COc1ccc2[nH]cc(CC(=O)N(C)Cc3ccccc3C)c2c1	298490929	ZZGPLKKHRGKDCE-UHFFFAOYSA-N	322.408	3.686	0	50	DHAA	
Cc1nccc(-c2cccc(NC(=O)N3CC=C[C@@H]3C(C)C)c2)n1	299776232	LVTGUXURJJKTQO-GOSISDBHSA-N	322.412	3.880	0	50	DHAA	
CN(Cc1ccc(O)cc1)C(=O)CC12CC3CC(CC(C3)C1)C2	321522302	LPJVTHXIHDNUOH-UHFFFAOYSA-N	313.441	3.957	0	50	DHAA	
C[C@H]1CN(Cc2ccccc2-c2ccnn2C)CCC1(F)F	353574853	NBYGIWWFTPXKIH-ZDUSSCGKSA-N	305.372	3.564	0	50	DHAA	
CC(C)(C)C1CC(NC2CCN(C(=O)c3ccccc3)CC2)C1	459381639	SCSCUQOLPGEDEP-UHFFFAOYSA-N	314.473	3.706	0	50	DHAA	
CCNc1nc(C)c(C(=O)N2CC[C@H]2c2ccc(F)cc2)s1	857315473	NTDVCNOWOKAUEW-ZDUSSCGKSA-N	319.405	3.610	0	50	DHAA	
Cc1nccn1CCCN(C)C[C@]1(c2ccccc2)CC1(C)C	1506398343	OZTJTCZZTFMBAC-FQEVSTJZSA-N	311.473	3.881	0	50	DHAA	
CSc1cccc(N2Cc3cc(Cl)ccc3OCC2=O)c1	1775973453	RIFVKVNBUNMUQO-UHFFFAOYSA-N	319.813	3.988	0	50	DHAA	
Fc1cccc2ccc(-c3nccn3CC3CCOCC3)nc12	1857692685	PGFJVIYOKMIHSX-UHFFFAOYSA-N	311.360	3.664	0	50	DHAA	
COc1ccc(-c2ccc([C@H]3CNC(=O)C3)cc2)c2cccnc12	1875242717	YQUWSZQTISJPNY-OAHLLOKOSA-N	318.376	3.514	0	50	DHAA	
O=C(O)c1ccc(CNc2cncc(-c3cccs3)n2)cc1	1875325991	JKEGKXUNQOJUKD-UHFFFAOYSA-N	311.366	3.515	0	50	DHAA	
O=C(Nc1cnc2c(c1)CCC2)[C@@]1(C(F)(F)F)C[C@H]2CC[C@H]1C2	1875328875	PQJRQOJYKGWPHX-KNHMANMVSA-N	324.346	3.878	0	50	DHAA	
CCCCN1C[C@@H](NC(=O)c2ccc(C)c(C)c2)C(C)(C)C1	1875335376	FVGNKNNQSYLAKV-QGZVFWFLSA-N	302.462	3.544	0	50	DHAA	
COc1ccc(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1	158460	ZSUFBKHEFBKBDJ-UHFFFAOYSA-N	306.406	3.507	0	50	DHAA	
Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)C(=O)O)cc1	229666	LDMSUNMGOMPXHB-XNTDXEJSSA-N	315.756	3.504	0	50	DHAA	
COC(=O)Nc1c(-c2ccccc2)nc2ccc(Cl)cn12	373961	PGWVLAJUEREYOA-UHFFFAOYSA-N	301.733	3.833	0	50	DHAA	
CCOc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1	407508	PWQRKGCGFFRIBE-UHFFFAOYSA-N	315.760	3.867	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2cc(Cl)ccc2OC)c1	440589	ZMWSJSPSJIMIBT-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1cccc(NC(=O)C(C)C)c1	2729833	CRKDFLYIKYGHTM-MRXNPFEDSA-N	302.418	3.686	0	50	DHAA	
Cc1nn(C)cc1NC(=S)Nc1ccc(Cl)c(Cl)c1	2799122	SGHHNQVYTVAOQT-UHFFFAOYSA-N	315.229	3.844	0	50	DHAA	
Clc1ccc(OCCNC[C@H]2CCCO2)c2ccccc12	3003927	GKSQBUOGEYALMY-CYBMUJFWSA-N	305.805	3.641	0	50	DHAA	
CCc1c(-c2n[nH]c(=S)n2C[C@H]2CCCO2)csc1C	6791611	KCIRFMQUGOGIRM-SNVBAGLBSA-N	309.460	3.719	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1F	7068706	DEYKGKZRGDVVIA-UHFFFAOYSA-N	307.708	3.503	0	50	DHAA	
Cc1ccc(-c2nc(NC(=O)[C@@H]3CCCO3)sc2C)cc1C	16603655	ZELKPZAKRVCOTQ-AWEZNQCLSA-N	316.426	3.853	0	50	DHAA	
CN(Cc1nc2ccccc2o1)C(=O)c1ccc2occc2c1	20534146	FRKOKKJXGAPUMX-UHFFFAOYSA-N	306.321	3.846	0	50	DHAA	
O=C1C[C@H](c2nc(-c3ccc(C4CCCCC4)cc3)c[nH]2)CN1	20707595	HLSFCLLRPZFPRD-INIZCTEOSA-N	309.413	3.728	0	50	DHAA	
Cc1noc2nc(C(C)C)cc(C(=O)N(C)Cc3ccccc3)c12	49548191	LVCZDHFHTGNKLC-UHFFFAOYSA-N	323.396	3.927	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)NCCc2c[nH]c3c(C)cccc23)n1	67676719	TUZUSCSNMNEZII-OAHLLOKOSA-N	310.445	3.510	0	50	DHAA	
COCc1cccc(NC(=O)Cc2ccc(Cl)cc2F)c1	71384694	WMVVJCDSWDPNIW-UHFFFAOYSA-N	307.752	3.807	0	50	DHAA	
CN1CCCC[C@@H]1CCc1nc(-c2ccco2)nn1C(C)(C)C	96136407	GJYCZJONTJVXMM-CQSZACIVSA-N	316.449	3.710	0	50	DHAA	
c1cc(CN2CCCN(C3CCCC3)CC2)c2cccnc2c1	97674412	ZYLIQGHAFFLUJW-UHFFFAOYSA-N	309.457	3.685	0	50	DHAA	
CCCOc1ccc(NC(=O)Cc2sc(S)nc2C)cc1	123042503	YKLSPRKBROSERC-UHFFFAOYSA-N	322.455	3.710	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H]2C[C@H](O)c2cccs2)c(C)o1	176225015	IETXXHXVQSCFAN-HIFRSBDPSA-N	319.426	3.686	0	50	DHAA	
Cc1cc(Cl)c(NC(=O)N2CC[C@@H](C)[C@H]2CO)cc1Cl	190122795	GAHZSKKHUUNCRE-AMIZOPFISA-N	317.216	3.536	0	50	DHAA	
O=C(Nc1ccc(Cl)nc1)N1CCC(c2ccncc2)CC1	190457355	NYYLHBIGSIIDHN-UHFFFAOYSA-N	316.792	3.542	0	50	DHAA	
C[C@@H](NCCc1nccn1Cc1ccccc1)c1cccc(O)c1	194844121	MZUOWQLXOFRILY-MRXNPFEDSA-N	321.424	3.530	0	50	DHAA	
Cc1cc(C)n(-c2ccccc2NC(=O)N2CC=C[C@H]2C(C)C)n1	299776760	LKTNZTKKARPEHL-KRWDZBQOSA-N	324.428	3.917	0	50	DHAA	
Cc1nc(=N[C@@H](C)c2ccc(C(F)(F)F)nc2Cl)s[nH]1	408518478	JWTVOUYDFAZDEJ-YFKPBYRVSA-N	322.743	3.509	0	50	DHAA	
CCOc1ccc(C(=O)N[C@@H](CC(C)C)c2cccnc2)o1	534589104	DJTWPYXVNYNVEK-AWEZNQCLSA-N	302.374	3.591	0	50	DHAA	
CCNc1nc(C)c(C(=O)N2CC[C@@H]2c2ccc(F)cc2)s1	857315472	NTDVCNOWOKAUEW-CYBMUJFWSA-N	319.405	3.610	0	50	DHAA	
Cc1cc(CNC[C@@H](C)Cn2cccn2)cc(C)c1OC(F)F	916839033	NKBXDXDLTBGNJR-GFCCVEGCSA-N	323.387	3.527	0	50	DHAA	
Cc1cc(C(=O)Nc2cccnc2Oc2ccc(F)cc2)no1	1875241312	UMDCOEDMVZVWLB-UHFFFAOYSA-N	313.288	3.562	0	50	DHAA	
CC(C)Cc1cc(-c2nc([C@@H]3CCc4ccccc43)no2)n[nH]1	1875260324	XRUQVUJKBSSKDC-OAHLLOKOSA-N	308.385	3.736	0	50	DHAA	
O=C1C[C@@H](c2ccccc2Cl)c2cc3c(cc2N1)OCO3	90891	BMBWAKKGUQNCGW-JTQLQIEISA-N	301.729	3.543	0	50	DHAA	
CCn1c(NCc2nc3ccccc3n2C)nc2ccccc21	111495	MMGSLBDZHABKQC-UHFFFAOYSA-N	305.385	3.555	0	50	DHAA	
Cc1sc(NC(=O)c2ccccc2)c(C(=O)NC(C)C)c1C	281685	XBSDXLHMNNTAKI-UHFFFAOYSA-N	316.426	3.755	0	50	DHAA	
O=C(Nc1cccc2ccccc12)N[C@H](CO)c1ccccc1	405895	ISGPVOUXAOVMQC-GOSISDBHSA-N	306.365	3.695	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(OC)cc3cccnc23)cc1	446357	GQMUUCFGHDSOLN-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	biogenic
Cc1cc(C)cc(NC(=S)NC(=O)/C=C/c2ccccc2)c1	457046	POKHMTWODKHQFQ-CMDGGOBGSA-N	310.422	3.830	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)NCc2ccccc2Cl)c(C)c1	469292	RSBPXESWBHWPNI-UHFFFAOYSA-N	323.845	3.744	0	50	DHAA	
CC[C@@H](c1ccccc1)c1nn2c(-c3ccccn3)nnc2s1	10312396	BKZIUTCVOZHRTC-ZDUSSCGKSA-N	321.409	3.790	0	50	DHAA	
CCCCCC[C@H](C)NC(=O)C1CCN(C(=O)C(C)(C)C)CC1	16624400	VNXNLSNTLQXTLJ-HNNXBMFYSA-N	324.509	3.746	0	50	DHAA	
Cc1ccccc1-c1nc(CN2C[C@H](C)O[C@H](C)C2)c(C)o1	19299791	FUTUTAWLBRNDRN-OKILXGFUSA-N	300.402	3.568	0	50	DHAA	
C[C@H](CCCC(C)(C)O)NC1CCN(c2ccc(F)cc2)CC1	20855232	IVENCIQHXQGCRS-OAHLLOKOSA-N	322.468	3.714	0	50	DHAA	
COc1ccc(OC)c2c(C)cc(NCCc3ccccn3)nc12	23634653	CXDPXPUAPFNXQZ-UHFFFAOYSA-N	323.396	3.610	0	50	DHAA	
Cc1cccc(C[C@H](C)n2cnc3c(C)c(C)ccc3c2=O)n1	32587386	ZGVKDFCNGQDOES-AWEZNQCLSA-N	307.397	3.520	0	50	DHAA	
Cc1cccc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)c1	66132070	NHGQJBACRNJSJN-LPHOPBHVSA-N	322.408	3.741	0	50	DHAA	
Cc1cc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)ccn1	72433667	UQECWEXNDJLNMQ-UHFFFAOYSA-N	315.380	3.940	0	50	DHAA	
COC(=O)c1cccc(CCN(C)Cc2ccccc2Cl)c1	96027694	WISSACVLPSHLBK-UHFFFAOYSA-N	317.816	3.801	0	50	DHAA	
Cc1cccc(CCNC(=O)Nc2ccnn2-c2ccccc2)c1	170600026	KRYKKYOEXJJQCQ-UHFFFAOYSA-N	320.396	3.545	0	50	DHAA	
Fc1ccc(C(Sc2cnn[nH]2)c2ccc(F)cc2)cc1	170653683	ZLUXKAXKRKLAHF-UHFFFAOYSA-N	303.337	3.965	0	50	DHAA	
C[C@@H](NC(=O)Nc1cnc(C(C)(C)C)nc1)c1cccs1	171315952	XPPVHVDWARIPSQ-SNVBAGLBSA-N	304.419	3.718	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1ccc(OC(F)F)cc1	172070406	QTXVGBHCESWCMI-UHFFFAOYSA-N	312.385	3.727	0	50	DHAA	
Cc1ncc(C(=O)Nc2cccnc2-c2csc(C)c2)c(C)n1	186888061	DYJXJGRGKYSZKK-UHFFFAOYSA-N	324.409	3.778	0	50	DHAA	
CCC[C@H](N[C@@H](C)c1cccc(O)c1)c1nnc2ccccn12	225667886	KYLRORWTHRTWMF-BBRMVZONSA-N	310.401	3.627	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)CC(C)(C)CC(=O)O	237628755	ZKCAXQQVWPJSNS-HNNXBMFYSA-N	303.402	3.550	0	50	DHAA	
C[C@@H]1[C@H]2C[C@@H]([C@H]([C@H]3C(=O)[C@H]4C[C@H]3C(C)(C)[C@@H]4C)C2=O)C1(C)C	239287420	CTEHDPNSLFXLOZ-OQKXLLOCSA-N	302.458	3.981	0	50	DHAA	
Cc1ccc([C@H]2C[C@H](C)N(C(=O)c3cn(C(C)C)cn3)C2)cc1	253395608	NZKGBYUOLQMEJT-RDJZCZTQSA-N	311.429	3.791	0	50	DHAA	
C[C@]1(CO)[C@@H]2[C@H]3[C@@H]4[C@H]1[C@@H]1CC[C@@H]5[C@@H]1[C@H]4[C@]1(C)[C@@H]5[C@@H]4CC[C@@H]2[C@@H]4[C@@H]31	257356776	KFEAQKLKAFNUSY-GTJAHXERSA-N	310.481	3.671	0	50	DHAA	
COc1ccc(-n2ccc(CNc3ccncc3Cl)n2)cc1	301598210	TXNAWKBFLJYRKG-UHFFFAOYSA-N	314.776	3.541	0	50	DHAA	
O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(Cl)o1	319940661	OQBDDMLWVHVIDC-UHFFFAOYSA-N	324.852	3.852	0	50	DHAA	
CSc1cccc(C)c1NC(=O)N(C)CCCN1CCCC1	408515848	XRHMZSNMHAEOJD-UHFFFAOYSA-N	321.490	3.667	0	50	DHAA	
COc1cccc(-c2cc(CN[C@@H](C)CC(C)(C)OC)on2)c1	670454812	YIPLMIWXWPCOTO-ZDUSSCGKSA-N	318.417	3.643	0	50	DHAA	
CO[C@@H](C)c1nnc(NC(=O)c2ccc3oc(C)cc3c2)s1	1529152148	PFIUSUSKSIVBOS-VIFPVBQESA-N	317.370	3.552	0	50	DHAA	
Cc1cnccc1-c1ccc(C(=O)N2CCC[C@@H](F)C2)s1	1615053103	DEFJAIDSJWXHRH-GFCCVEGCSA-N	304.390	3.693	0	50	DHAA	
O[C@@H]1CCC[C@]12CCCN(c1nc(-c3ccccc3)cs1)C2	1704299359	OMJBOINFBIPBIM-SJLPKXTDSA-N	314.454	3.942	0	50	DHAA	
C[C@@H]1C[C@@H](n2ccnc2-c2ccc3cccnc3c2)CCN1C	1857683473	HEWLUFQRFPEIIH-PBHICJAKSA-N	306.413	3.754	0	50	DHAA	
Cc1ccnc(-c2noc([C@@H]3[C@H]4Cc5ccccc5[C@@H]43)n2)c1F	1875298607	HJFGWJJWLOMKRO-MELADBBJSA-N	307.328	3.632	0	50	DHAA	
CN(C)Cc1cc(-c2ncn3cc(Cl)ccc23)ccc1F	2325858703	XTQVTADBFSDHJA-UHFFFAOYSA-N	303.768	3.855	0	50	DHAA	
C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ccc2ccccc2c1	2325864513	QPXZQJPLBDGUOH-VCBZYWHSSA-N	307.441	3.961	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1cccc(Br)c1	209599	IHHWPXRDBQODBS-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	
O=C(NCCc1ccc(F)cc1)c1ccc(Br)cc1	302839	ITIIEUYRQBAIAR-UHFFFAOYSA-N	322.177	3.561	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccncc1	451963	ZRZGASMMCLWOIH-VIFPVBQESA-N	311.168	3.794	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2cccc3cccnc23)c1C	528621	MLZRCBNKZQWEIF-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
Cc1ccc(C(C)C)cc1OC[C@H](O)Cn1cnc2ccccc21	621686	RDFHBVQRQOYOLI-QGZVFWFLSA-N	324.424	3.908	0	50	DHAA	
Cc1c(C)c2ccc(OC(=O)c3cccs3)cc2oc1=O	858686	INDSAXNWHOOKBJ-UHFFFAOYSA-N	300.335	3.691	0	50	DHAA	
CCOC(=O)[C@@H](C)Oc1ccc(OCc2ccccc2)cc1	1386738	LMKYBAPDSOHWRD-CQSZACIVSA-N	300.354	3.596	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)c1cc(-c2ccccc2O)on1	3908566	SGVJWZNCKSATCR-UHFFFAOYSA-N	314.728	3.953	0	50	DHAA	
CCOc1ccc(C(=O)CCC(=O)Nc2ccc(F)cc2)cc1	4520512	ODLJPMSPAIVSOK-UHFFFAOYSA-N	315.344	3.826	0	50	DHAA	
Cc1ccccc1-c1noc([C@@H](C)NC(=O)C2CCCCC2)n1	4998359	SSCNFDKXFQFOPK-CYBMUJFWSA-N	313.401	3.803	0	50	DHAA	
Cc1cccc(NC(=O)NCc2nc(-c3cccc(C)c3)no2)c1	6729250	NPCULWHAKWQJNS-UHFFFAOYSA-N	322.368	3.675	0	50	DHAA	
Cc1ccc(-c2noc(CN(C)C(=O)C3CCCCC3)n2)cc1	7720707	XMGLCNXKUHQXDN-UHFFFAOYSA-N	313.401	3.584	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)C2CCCCC2)c1	12138652	XFSQHEHSLZXWBC-UHFFFAOYSA-N	302.418	3.687	0	50	DHAA	
COc1cccc(N2CCN(C[C@H](C)c3ccccc3)CC2)c1	12383494	BCWDVVXLIHDBGJ-KRWDZBQOSA-N	310.441	3.621	0	50	DHAA	
CCCN(Cc1ccc(SC)cc1)Cc1cnc(OC)nc1	55182721	YRCNXGDBPIOTEJ-UHFFFAOYSA-N	317.458	3.619	0	50	DHAA	
CO[C@H]1CCCN(C(=O)Nc2ccccc2Cc2ccccc2)C1	76500029	SFCIKNMDWHSXHX-SFHVURJKSA-N	324.424	3.920	0	50	DHAA	
Cc1noc(C)c1CN1CCC[C@@H]1c1nc(-c2ccccc2)no1	77406428	BWJORGHJOLPESC-MRXNPFEDSA-N	324.384	3.679	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@H]2CCc2ccccc2)no1	82120526	FQIVQFRHJISJBY-INIZCTEOSA-N	312.413	3.865	0	50	DHAA	
CCOc1ncc(C(=O)N2CCC[C@@H]2c2ccco2)cc1Cl	116048358	PXSOKVXCPUPDIF-CYBMUJFWSA-N	320.776	3.704	0	50	DHAA	
COC(=O)c1sc(-c2ccccc2)c(Br)c1N	117924668	XUOIWXINVKOLFX-UHFFFAOYSA-N	312.188	3.546	0	50	DHAA	
COc1ccc([C@H](NC(=O)N(C(C)C)C2CC2)C2CC2)cc1	175660045	BCKUTWDCIXZDLH-QGZVFWFLSA-N	302.418	3.729	0	50	DHAA	
C[C@@H]1CCN(Cc2cc(C(N)=O)cs2)c2ccccc2S1	225416103	XPYUCBOHQAKYCO-LLVKDONJSA-N	318.467	3.738	0	50	DHAA	
FC(F)Oc1ccc(OC(F)(F)F)c(Br)c1	225761513	QYMXFZVXUIZQLT-UHFFFAOYSA-N	307.012	3.949	0	50	DHAA	
Cc1ccc(-c2nc(CN3CCC[C@@H]3c3cc(C)no3)no2)cc1	244858686	VQITUGRMUFLZGP-OAHLLOKOSA-N	324.384	3.679	0	50	DHAA	
O=C(CCc1cccc(F)c1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	247758475	FVYKPUDWWFBAOV-FWEDZOCSSA-N	301.405	3.699	0	50	DHAA	
CC(C)Cn1cncc1CN(C)Cc1cc(-c2ccccc2)n[nH]1	252501965	UMPQSPPLNRPWLE-UHFFFAOYSA-N	323.444	3.561	0	50	DHAA	
O=C(Nc1ccc(-c2nccs2)cc1)c1conc1C1CC1	253417952	XQFQHAGJGFLFBU-UHFFFAOYSA-N	311.366	3.928	0	50	DHAA	
C[C@@H](C(=O)Nc1cccc([C@@H](C)C(=O)O)c1)c1cccs1	263183391	HNKXKCKLXOFGOQ-GHMZBOCLSA-N	303.383	3.678	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)c2cccc3c2CCC3)c1	263362745	YVXFOLQVCDWFTJ-GFCCVEGCSA-N	309.365	3.616	0	50	DHAA	
C[C@@]1(C(=N)O)CCCCN1Cc1ccc(-c2ncco2)cc1F	332423431	ALXSOWZHIULNGI-KRWDZBQOSA-N	317.364	3.761	0	50	DHAA	
C[C@@H](O)c1cccc(-c2ccc(C(=O)N3CCCCCC3)cc2)n1	534592818	BCECVKWTXOQLFB-OAHLLOKOSA-N	324.424	3.818	0	50	DHAA	
c1c(C2CCCCCC2)nnn1Cc1noc2c1CCCC2	641030924	PPQAWQVSTDZXSW-UHFFFAOYSA-N	300.406	3.631	0	50	DHAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1ccsc1	828209796	AGLQTPKPSQTHCL-ZDUSSCGKSA-N	303.383	3.558	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2cccc(C(=O)O)c2Cl)no1	846236122	NXRWQBVADDXCKS-CQSZACIVSA-N	320.776	3.672	0	50	DHAA	
Cc1ccccc1[C@H]1C[C@H](NC(=O)c2nccc3occc23)C1	847102894	BUWDZAURLPTVBQ-HDJSIYSDSA-N	306.365	3.812	0	50	DHAA	
COc1nscc1-c1noc(-c2ccccc2C2(C)CC2)n1	904131307	GOTBOLUHONNZAS-UHFFFAOYSA-N	313.382	3.920	0	50	DHAA	
Cc1c(-c2ccccc2)nn(C)c1NC(=O)C(C)(C)n1cccc1	1529119193	CPILOKWPBMLEBX-UHFFFAOYSA-N	322.412	3.571	0	50	DHAA	
Cc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)c(F)c1F	1704300636	ZRLAZHKUXXTGKS-WNKDZCFJSA-N	322.443	3.824	0	50	DHAA	
O=C1C[C@@H](c2ccc(-c3ccc(O)c(Cl)c3Cl)cc2)CN1	1875240010	DJOZYRSCBQNWFY-LLVKDONJSA-N	322.191	3.970	0	50	DHAA	
C[C@@H](NCc1ccc(-c2ccncc2)cc1)c1cnn2c1CCC2	1875298778	NEZIJSHREYYDHQ-OAHLLOKOSA-N	318.424	3.742	0	50	DHAA	
Cc1csc(-c2nnc(CCc3ccc4c(c3)OCO4)o2)c1	2325759799	RUNKTQHCKJTFJU-UHFFFAOYSA-N	314.366	3.620	0	50	DHAA	
O=C(NCCc1c[nH]c2ccccc12)c1cc2cccnc2s1	2325842658	DVJRFLIYWOTWRD-UHFFFAOYSA-N	321.405	3.750	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(CN(C)C)cc2CO)cc1)N(C)C	2356145560	QAGMGUZGVHSKLV-HNNXBMFYSA-N	312.457	3.530	0	50	DHAA	
Cc1ccc(C(=O)c2sc3nc4c(cc3c2N)CCC4)cc1	113590	VKCSIFCPBDIWDM-UHFFFAOYSA-N	308.406	3.907	0	50	DHAA	
O=C1C[C@@H](C(=O)Nc2ccccc2Cl)C2(CCCCC2)O1	119126	HBNZNJMUGHRRQB-NSHDSACASA-N	307.777	3.545	0	50	DHAA	
CCCc1ccc(OC(=O)c2ccc(OC)c(OC)c2)cc1	149112	CLKMYLAPKSJJDP-UHFFFAOYSA-N	300.354	3.876	0	50	DHAA	
Cc1ccc(-n2nc3ccc(NC(=O)CC(C)C)cc3n2)cc1	317420	ISCYUFUYUPJWIP-UHFFFAOYSA-N	308.385	3.714	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2cccc3ccccc23)s1	375333	MWYVXHTUWSMHFW-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1cc(F)c(F)cc1Cl	381816	YTIKCZMHUZRQRJ-UHFFFAOYSA-N	311.671	3.599	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)C(F)(F)F)n2)cc1C	442793	DHSCBNPMYMNCLR-UHFFFAOYSA-N	300.305	3.928	0	50	DHAA	
Cc1ccc(F)c(NC(=O)Cn2cc(C=O)c3ccccc32)c1	559456	TYCCMFUMTZZUDD-UHFFFAOYSA-N	310.328	3.540	0	50	DHAA	
c1ccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)cc1	4942843	BJRBMNLHKYOEDM-UHFFFAOYSA-N	307.349	3.965	0	50	DHAA	
C[C@H](O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1	4942991	UVHNYMJJPWUOMI-AWEZNQCLSA-N	308.381	3.685	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(F)c(F)c2)c(OC)c1	6700390	PEILDZJJCXWFJT-UHFFFAOYSA-N	308.284	3.626	0	50	DHAA	
O=C(CSc1ccc2ccccc2n1)Nc1cccc(O)c1	11907492	CZEWZFVDXCSGLO-UHFFFAOYSA-N	310.378	3.671	0	50	DHAA	
Cc1cnc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)s1	13330257	CWHNFWBKZMKWNA-LBPRGKRZSA-N	304.415	3.981	0	50	DHAA	
CCOC(=O)c1sc(NC(=O)c2csc(C)c2C)nc1C	13745811	DYOBFENZXVBDTR-UHFFFAOYSA-N	324.427	3.559	0	50	DHAA	
O=C(CCCN1CCO[C@@H](c2ccccc2)C1)c1ccccc1	15799821	NFGRWKJEEYJCIM-HXUWFJFHSA-N	309.409	3.723	0	50	DHAA	
CCn1c(S)nnc1[C@@H](C)Oc1ccc(F)cc1Cl	17030742	RBFUTAJJWLUOLV-SSDOTTSWSA-N	301.774	3.519	0	50	DHAA	
c1ccc(-c2ccc(-c3n[nH]cc3CN3CCOCC3)cc2)cc1	20914762	PQACJRGIIVXAME-UHFFFAOYSA-N	319.408	3.576	0	50	DHAA	
CC(=O)c1ccc(-c2nc(C3CC3)nn2-c2ccnc(C)c2)s1	65376542	VEYRUKHMQHKGNE-UHFFFAOYSA-N	324.409	3.779	0	50	DHAA	
COc1c(F)cc(-c2nccn2Cc2ccncc2)cc1Cl	67675787	KPRGVTOFJAVYPF-UHFFFAOYSA-N	317.751	3.795	0	50	DHAA	
COC(=O)c1ccc(CN2CCCC[C@H]2c2ccc(F)cc2)o1	72127189	VBJXHEWNEOLQLE-INIZCTEOSA-N	317.360	3.933	0	50	DHAA	
Clc1ccc(CN2CCC(OCc3cccnc3)CC2)s1	72161152	GOHFWOKGXKAIAI-UHFFFAOYSA-N	322.861	3.978	0	50	DHAA	
Cc1cc(CNC(=O)CCCc2ccc(Cl)cc2)cc(C)n1	77287274	AVVGGQQYTWUTHX-UHFFFAOYSA-N	316.832	3.991	0	50	DHAA	
Clc1ccc(C2(c3nc([C@@H]4CCOC4)no3)CCC2)cc1	84393174	ZDXXZRHNTCUDJQ-LLVKDONJSA-N	304.777	3.697	0	50	DHAA	
C[C@H](CN(C)C)OC(=O)CC(c1ccccc1)c1ccccc1	96028100	SDBFAXMWGGTQIH-MRXNPFEDSA-N	311.425	3.702	0	50	DHAA	
COc1ccc(F)cc1-c1ccccc1OCCn1ccnc1	96166764	DDXHZHSQNMIACX-UHFFFAOYSA-N	312.344	3.777	0	50	DHAA	
COc1ccccc1C[C@@H](C)Cc1nc(-c2ccccn2)no1	109502267	ZDPJXVWJWWMEAH-CYBMUJFWSA-N	309.369	3.562	0	50	DHAA	
Clc1ncccc1CSc1ncn(-c2ccccc2)n1	170612214	RRMZQVCPONKMLZ-UHFFFAOYSA-N	302.790	3.608	0	50	DHAA	
Cc1nc(CNc2ccc(C)c(C(=O)N(C)C(C)C)c2)cs1	195454184	HOODWYQBCRZLHN-UHFFFAOYSA-N	317.458	3.852	0	50	DHAA	
CSc1cccc(CN2CCN(C)[C@H](c3ccccc3)C2)c1	225324122	GKUWGBVGRVGMMB-IBGZPJMESA-N	312.482	3.897	0	50	DHAA	
Cc1cc([C@H]2CCCCN2C(=O)c2cc(CC(C)C)on2)no1	243892776	ALCCLQJZENLEBI-MRXNPFEDSA-N	317.389	3.537	0	50	DHAA	
CC[C@H](C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccc(C)c1	245326832	LZBGPTPSIUIREA-UAGQMJEPSA-N	315.413	3.858	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc2ccccc2c(=O)o1)[C@@H](C)CC	283440937	HXWYULXMJZIVCS-STQMWFEESA-N	301.386	3.832	0	50	DHAA	
O=C(NCCc1csc2ccccc12)N1CCC[C@H]2C[C@H]21	806454585	HRUSRONBDRWXNH-SWLSCSKDSA-N	300.427	3.638	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(C(F)(F)F)c(O)c1)c1ccsc1	1297009685	VKOZYBNUWNEOFD-MRVPVSSYSA-N	315.316	3.964	0	50	DHAA	
C[C@@H]1C(=O)N2CCC[C@@H]2CN1Cc1ccc(C2CCCC2)s1	1772704623	JVLAEQRMCIUDBH-UKRRQHHQSA-N	318.486	3.601	0	50	DHAA	
Fc1ccc(Cl)c(CN2CCc3[nH]nc(C4CC4)c3CC2)c1	1857714620	YXDHIYYUVTYSPQ-UHFFFAOYSA-N	319.811	3.680	0	50	DHAA	
Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H](C)C2CC2)cc1	227590	BHIYHXFZTVNHKW-OAHLLOKOSA-N	315.438	3.989	0	50	DHAA	
COc1ccc(-c2nc3c4ccccc4ccn3c2C=O)cc1	332713	SKGYLQUYZWRAHH-UHFFFAOYSA-N	302.333	3.976	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1	474546	OTDTWOHLVGKHGR-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	1808004	DDBNOCZZMJUNNX-UHFFFAOYSA-N	301.317	3.645	0	50	DHAA	
Cc1ccc(OC(=O)CCC(=O)N[C@H](C)c2ccccc2)cc1	2134404	QTBYEJPEXNDUDQ-OAHLLOKOSA-N	311.381	3.558	0	50	DHAA	
CC(C)(C)[C@H]1CCc2onc(C(=O)N3CCCCCC3)c2C1	2807897	SBTIIWFLJDYYNS-ZDUSSCGKSA-N	304.434	3.842	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(=O)O)cc1	2857956	HIGXFGUTYTYDIE-UHFFFAOYSA-N	304.733	3.991	0	50	DHAA	
O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccco1	4756242	JKBUQIHBMISTHH-UHFFFAOYSA-N	303.321	3.847	0	50	DHAA	
O=C(Cc1ccc(F)cc1)Nc1ccc(CN2CCCC2)cc1	4869225	XWUPABJEDZFODB-UHFFFAOYSA-N	312.388	3.603	0	50	DHAA	
CCCCc1ccc(-n2c(S)nnc2-c2cccnc2)cc1	5870342	GCAXGOFDBYGICR-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
Cc1cccc(C)c1OCc1nnc(S)n1-c1ccccc1	5926869	LWXUOBXLPCBGRG-UHFFFAOYSA-N	311.410	3.752	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)C1CCCCC1	6747431	HVYHLNUMRIZWGD-QGZVFWFLSA-N	303.402	3.763	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(F)cc3)no2)c1	6872413	GNWGGHKGEXNNMK-UHFFFAOYSA-N	312.300	3.747	0	50	DHAA	
Cc1cccc(OC[C@H](O)Cn2c(C3CC3)nc3ccccc32)c1	16903745	BXTPOAHNTWKGKA-MRXNPFEDSA-N	322.408	3.662	0	50	DHAA	
Cc1ccc(Nc2cccc3cccc(S(N)(=O)=O)c23)cc1	22590709	QMOBQPKJHYAHQJ-UHFFFAOYSA-N	312.394	3.539	0	50	DHAA	
O=C1NC(/C=C/c2ccccc2)=C[C@H](/C=C\c2ccccc2)N1	22782065	KSDDVOYHMOJNND-LFCOIUBPSA-N	302.377	3.979	0	50	DHAA	
CCOC(=O)[C@H]1CCCCN1Cc1ccc(C(F)(F)F)cc1	55543866	VRZANDREJGEGFC-CQSZACIVSA-N	315.335	3.623	0	50	DHAA	
Brc1cc(Br)cc(N2CCCC2)c1	65337323	NFQGKQNLBPUFTC-UHFFFAOYSA-N	305.013	3.812	0	50	DHAA	in-vitro
CCCOc1ccc([C@H]2CC(=O)Nc3c2cnn3C(C)C)cc1	72117276	NEVZXPSDRZPLNR-OAHLLOKOSA-N	313.401	3.727	0	50	DHAA	
Cc1cc(C)c2c(-c3nc(-c4cccnn4)no3)cc(C)nc2c1	91468621	VQPQEFRWFLCKEK-UHFFFAOYSA-N	317.352	3.667	0	50	DHAA	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@@]12C(=O)CC[C@H]1C2(C)C	101140298	UYJUVLYJGWENSM-RSEPMYMBSA-N	306.446	3.996	0	50	DHAA	
Cc1cccc(CN(C)C2CCN(CCc3ccccn3)CC2)c1	177260744	VPQCZXVACVJKDA-UHFFFAOYSA-N	323.484	3.529	0	50	DHAA	
COc1ccsc1[C@@H](C)NCc1ccc(OCC2CC2)nc1	186141349	WKOPWPPIFLCJPW-GFCCVEGCSA-N	318.442	3.791	0	50	DHAA	
CC(C)c1ccccc1S(=O)(=O)N(C)[C@H](C)c1ccccn1	190576430	ONVQBIFRJZYDJA-CQSZACIVSA-N	318.442	3.587	0	50	DHAA	
COc1cc(NC(=O)N[C@@H](C)c2ccncc2)ccc1Cl	194386867	KVCOGGJPLCPEQQ-JTQLQIEISA-N	305.765	3.626	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2CCCC[C@@H]2c2cc(C)on2)s1	222711376	TZWIKFCKMTYTCS-CYBMUJFWSA-N	318.398	3.615	0	50	DHAA	
O=C(c1ccoc1Cl)N1CCC(c2ccc(O)cc2)CC1	236586863	MQYWJQIHGSIMHV-UHFFFAOYSA-N	305.761	3.658	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)n(C)n1	253393775	VNGPXUURFQLMEM-ZBFHGGJFSA-N	303.450	3.728	0	50	DHAA	
Oc1cc(Br)cc(Br)c1OC(F)F	263623922	LVMIOXJBVQYWGQ-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
O=C(N[C@H]1CC[C@@H](c2ccccc2F)C1)c1ocnc1C1CC1	367981788	DREIVVIFKIYDPL-OLZOCXBDSA-N	314.360	3.757	0	50	DHAA	
Cc1ccccc1CNC(=O)N1CCC(Cc2cccnc2)CC1	374530946	PUMKNIZNTWGHSP-UHFFFAOYSA-N	323.440	3.554	0	50	DHAA	
O=C(c1ccnc(C2CC2)n1)N1CCCCC[C@H]1c1ccncc1	601639897	MQXHOIHCLAKNHZ-KRWDZBQOSA-N	322.412	3.507	0	50	DHAA	
CCCCN(C(=O)c1ccc2nn[nH]c2c1)[C@@H]1CCC[C@H](C)C1	647419984	WENHVNLQBGGJAN-DZGCQCFKSA-N	314.433	3.779	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@@H](C)N[C@@H](C)c1ccc(C(F)F)nc1	657891576	STWKWMXPZFDPLC-MNOVXSKESA-N	322.403	3.651	0	50	DHAA	
O=C(NCc1nccs1)[C@H](c1ccncc1)C1CCCCC1	1291003613	KZUYVKUMFNHUII-INIZCTEOSA-N	315.442	3.518	0	50	DHAA	
O[C@H]1C[C@H](NCc2cccc(COc3ccccc3)c2)C12CCC2	1461643840	HAJAJANWBRNNHY-PMACEKPBSA-N	323.436	3.659	0	50	DHAA	
CC(C)c1nccn1CCCNc1ccc(-c2ccccc2)nn1	1529178832	QIOCBOMSWRQWFM-UHFFFAOYSA-N	321.428	3.966	0	50	DHAA	
Cc1ccc2cc(C(=O)N3CCC(F)(F)[C@@H](C)C3)c(C)nc2c1	1615580491	KGCIOJUSLUTKIL-LBPRGKRZSA-N	318.367	3.969	0	50	DHAA	
Cc1cc(CN2CCC(c3ccnc(O)c3)CC2)ccc1F	1772811970	CQZIDIRCBCOOFA-UHFFFAOYSA-N	300.377	3.614	0	50	DHAA	
Cn1nnc2cc(-c3ccc(F)c(OC(F)(F)F)c3)ccc21	1875319066	YHFHTHZDULPYNA-UHFFFAOYSA-N	311.238	3.673	0	50	DHAA	
O=C(OCCCc1cncs1)c1cccc(C(=O)C2CC2)c1	2325756345	ZFFDGRAWAIBCRD-UHFFFAOYSA-N	315.394	3.525	0	50	DHAA	
Cc1ccc(N2C[C@@H]3[C@@H](CCC[C@@]3(O)c3ccccc3)C2)nc1	2356157517	JKGKYCVFHVVAKW-ILZDJORESA-N	308.425	3.514	0	50	DHAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(Br)c1	31797	GVARQEALQOHDOV-LLVKDONJSA-N	320.186	3.855	0	50	DHAA	
COc1ccc(C)cc1NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	352712	FGENSCRHDKKOPP-RBUKOAKNSA-N	315.413	3.728	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2c(Cl)cccc2Cl)C[C@@H](C)O1	396843	WVINRQGIOTWOHB-RKDXNWHRSA-N	303.189	3.635	0	50	DHAA	
Cc1ccccc1O[C@H](C)C(=O)NCc1ccccc1Cl	1066737	WYCUKLVZEAZBCV-CYBMUJFWSA-N	303.789	3.732	0	50	DHAA	
CCN(C(=O)CSc1nc2ccccc2o1)c1ccccc1	3229363	GNIZCPGAZBORRO-UHFFFAOYSA-N	312.394	3.973	0	50	DHAA	
CCCCCc1nc2sc3c(c2c(=O)[nH]1)CC(C)(C)OC3	3613004	PRPIVQKRUAGGIG-UHFFFAOYSA-N	306.431	3.569	0	50	DHAA	
CCCc1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1	5205464	MHSIEWZHRURORZ-UHFFFAOYSA-N	306.413	3.949	0	50	DHAA	
CCc1ccc2nc(Nc3ncc(C(C)=O)c(C)n3)nc(C)c2c1	9089780	DDCFLVDGBLZPSP-UHFFFAOYSA-N	321.384	3.545	0	50	DHAA	
Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nc2ncccc2C)c1	16603339	VIOKBDCNLHTSSV-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
CCSc1ccccc1NC(=O)CCc1c(C)noc1C	55703846	ZNTMFQJYJLQOCE-UHFFFAOYSA-N	304.415	3.975	0	50	DHAA	
c1ccc(-c2ncc3c(n2)CCC[C@H]3NCc2cccnc2)cc1	64622355	MPBBTSPEZNSORG-GOSISDBHSA-N	316.408	3.706	0	50	DHAA	
Cc1oncc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71405554	IMIMSJALDVRZGF-HNNXBMFYSA-N	316.376	3.607	0	50	DHAA	
Cc1cccc(C[C@H](O)CN(Cc2ccccc2)C(C)(C)C)n1	71767424	CQGFJAOXVRQIFH-IBGZPJMESA-N	312.457	3.594	0	50	DHAA	
COc1ccc(-c2noc(COc3c(F)cccc3F)n2)cc1	71777346	SJCXDQCAPZNFRA-UHFFFAOYSA-N	318.279	3.602	0	50	DHAA	
COc1cc(OC)c2nc(C[C@H]3CCCCO3)cc(C)c2c1	91914824	GCAZGMHXQGFWJG-CQSZACIVSA-N	301.386	3.672	0	50	DHAA	
C[C@@H]1c2ccccc2O[C@H]1C(=O)Nc1cccc(-c2cnco2)c1	117621433	KHKRZNXLEBOTPC-KZULUSFZSA-N	320.348	3.845	0	50	DHAA	
Cc1nn(C(C)(C)C)cc1[C@@H](C)N[C@H](C)c1cncc(F)c1	120657605	MEIZDGJBJJKLTF-VXGBXAGGSA-N	304.413	3.892	0	50	DHAA	
O=C(NC1(c2ccc(F)cc2F)CCCCC1)c1ccon1	122024532	AYFOXQKOCCZOFH-UHFFFAOYSA-N	306.312	3.542	0	50	DHAA	
Fc1ccc2oc(Nc3ccc(O[C@H]4CCOC4)cc3)nc2c1	131714002	KOHFJVSMSUSQKX-AWEZNQCLSA-N	314.316	3.878	0	50	DHAA	
Cc1csc([C@@H]2COCCN2Cc2ccc3c(c2)CCC3)n1	189250372	ASZMZGSTADYHMK-KRWDZBQOSA-N	314.454	3.514	0	50	DHAA	
CC(C)c1nc(C2(NC(=O)[C@@H]3[C@H]4CCCC[C@H]43)CCCC2)no1	246263906	VCGQQXRQWKNGJQ-WDNDVIMCSA-N	317.433	3.515	0	50	DHAA	
CC(C)[C@H](NC(=O)c1ccc(C2CCCCC2)cc1)C(=O)O	349547099	ZAQKGKCXJXMHNT-INIZCTEOSA-N	303.402	3.573	0	50	DHAA	
CO[C@H]1CN(C(=O)Nc2ccc3occ(C)c3c2)CC[C@H]1C	408253976	BDFKXWONRCGORJ-BZNIZROVSA-N	302.374	3.630	0	50	DHAA	
CCCN(CC1CC1)C1CCN(CCc2ccccc2)CC1	822907288	GKLDJHHHFYOJOI-UHFFFAOYSA-N	300.490	3.816	0	50	DHAA	
CCc1noc(-c2cc3c(Br)cccc3cn2)n1	904343354	KIOBYRFJQUGCKL-UHFFFAOYSA-N	304.147	3.610	0	50	DHAA	
Cc1cccc(N2CCC(N[C@@H](C)C(F)(F)F)CC2)c1C	1506429506	VCKCKTIFYYVDJG-ZDUSSCGKSA-N	300.368	3.813	0	50	DHAA	
CC[C@H](Sc1ncnc(=N)[nH]1)c1ccc(C(F)(F)F)cc1	1875282120	OFESQQRLQNBKFE-JTQLQIEISA-N	314.336	3.546	0	50	DHAA	
Oc1cc(NC[C@@H]2C(F)(F)C23CCCC3)c2ccncc2n1	1875295403	WYZSHLPUSSKBIW-ZDUSSCGKSA-N	305.328	3.573	0	50	DHAA	
C=CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1	1875370898	HZTVQVCYPSALQP-UHFFFAOYSA-N	300.745	3.717	0	50	DHAA	
CN1CCN(c2ccnc3ccccc23)C[C@H]1Cc1ccccc1	2325856092	ANELVSCGDPHJBZ-GOSISDBHSA-N	317.436	3.598	0	50	DHAA	
O=c1oc(-c2cccs2)nc2ccc(Br)cc12	70159	VTNDHPKZNGVIQF-UHFFFAOYSA-N	308.156	3.679	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cccc2ccccc12	444411	LTMGRWDAYSYZJF-UHFFFAOYSA-N	305.333	3.863	0	50	DHAA	
CC(C)C(=O)Nc1ccc(I)cc1Cl	449884	ZFRJZQCPOGMFFS-UHFFFAOYSA-N	323.561	3.539	0	50	DHAA	
CC(=O)Nc1ccccc1NC(=O)c1ccc(C)cc1Cl	458544	ZXOZZNXFNSQAEP-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
O=C(CN1CCCC1)N1c2ccccc2Sc2ccccc21	528695	AHLPZCFSMHPTSO-UHFFFAOYSA-N	310.422	3.912	0	50	DHAA	aggregator
COc1cc(C=O)ccc1OC(=O)Nc1ccc(SC)cc1	2172882	LJHFXPWPKRWOEK-UHFFFAOYSA-N	317.366	3.841	0	50	DHAA	
OCCSc1ccc(-c2ccc(SCCO)cc2)cc1	2836079	JUWMHECFFUEPCP-UHFFFAOYSA-N	306.452	3.522	0	50	DHAA	
Cc1ccc(/C=C/c2nn3c(-c4cccnc4)nnc3s2)cc1	4540212	PFKLRZGHLJMBIS-CMDGGOBGSA-N	319.393	3.727	0	50	DHAA	
CCOc1cc(C(=O)O)cc(Br)c1OCC(C)C	4820748	CARBXQOFVILFDV-UHFFFAOYSA-N	317.179	3.581	0	50	DHAA	
COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1	6703579	JJPFSZUQDYOQSY-UHFFFAOYSA-N	301.361	3.665	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1ccc(Br)cc1	7914128	YMEXSKSQEUCDIH-UHFFFAOYSA-N	309.163	3.560	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2cc(OC)ccc2OC)cc1	17053749	GYMBGYJDJLHQBO-UHFFFAOYSA-N	316.357	3.747	0	50	DHAA	
O=S(=O)(Cc1cc(F)ccc1F)c1ccc(Cl)cc1	28522251	HHEQSSURHUQFCS-UHFFFAOYSA-N	302.729	3.592	0	50	DHAA	
COCCN(Cc1cccs1)C(=O)[C@@H]1C[C@H]1c1ccccc1	55183159	FMCRTJMDBZLVMO-DLBZAZTESA-N	315.438	3.527	0	50	DHAA	
Cc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1	55543024	JEFSZSYAEZTAQW-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c(C)c1	59740580	YNMFJAIXVCVUFS-OAHLLOKOSA-N	316.445	3.527	0	50	DHAA	
C[C@H](c1ccc(-c2ccc3c(c2)CCC3=O)cc1)N1CCOCC1	65417267	OAVVSEOKWLGPBS-OAHLLOKOSA-N	321.420	3.876	0	50	DHAA	
Cc1cc(C)n(CCn2ccnc2-c2cc3ccccc3o2)n1	67431845	ALKPLUVVWVXMKN-UHFFFAOYSA-N	306.369	3.810	0	50	DHAA	
Cc1nc(N2CCC[C@H](c3ccccc3C)C2)c2c(C)noc2n1	77408204	NJNVDWNRGKWTPJ-HNNXBMFYSA-N	322.412	3.927	0	50	DHAA	
Cc1cc2cc(C(=O)NC[C@@H]3OCCc4ccccc43)ccc2o1	91690167	JQCRVHRFANSFKF-IBGZPJMESA-N	321.376	3.785	0	50	DHAA	
Cc1[nH]c2nc3ccccc3n2c(=O)c1Cc1ccccc1Cl	100136775	PXUXDRCCBLKQFI-UHFFFAOYSA-N	323.783	3.728	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(C(=O)Nc3ccncc3F)c2C)c1	123214379	BIUYKIFFGKBFGN-UHFFFAOYSA-N	324.359	3.584	0	50	DHAA	
O=C(Nc1ccc2c(c1)NCCC2)c1c(F)c(F)cc(F)c1F	170676990	CVHDJTHBBCDQIE-UHFFFAOYSA-N	324.277	3.853	0	50	DHAA	
COC(=O)CC(C)(C)CC(=O)N1CCCC[C@H]1c1ccccc1	225601949	YZMZQJVYSNMXNX-INIZCTEOSA-N	317.429	3.720	0	50	DHAA	
CC(=O)c1cccc(COC(=O)Cc2ccc(Cl)c(F)c2)c1	225734638	UYDJQLJOWGTREF-UHFFFAOYSA-N	320.747	3.968	0	50	DHAA	
Cc1ccc(C)c(NC(=O)N2CCC[C@]2(CO)CC(C)C)c1	239869350	CYQHRBGWNDQAKR-GOSISDBHSA-N	304.434	3.708	0	50	DHAA	
C[C@H](Sc1ncc2ccccn12)C(=O)N[C@@H]1CCCC[C@H]1C	252180351	PWTGQOZKJIVDEZ-VNHYZAJKSA-N	317.458	3.510	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@H]1CC[C@H]2O	252430726	GZCJWTCFQKPYQN-FQJWRULHSA-N	314.473	3.728	0	50	DHAA	
CCO[C@H](C)c1nc(CN(C)[C@H]2CC[C@@H](SC)C2)cs1	252671886	ONHFDBMGEAIMQJ-KWCYVHTRSA-N	314.520	3.957	0	50	DHAA	
OC(c1ccc(NCC2CC2)cc1)(C(F)(F)F)C(F)(F)F	255187414	DJVFHIYGYRZORA-UHFFFAOYSA-N	313.241	3.821	0	50	DHAA	
CCc1nc(C)sc1CNC(=O)Nc1ccnn1[C@H](C)CC	299796907	NWKWDGYFQXDMTO-SNVBAGLBSA-N	321.450	3.503	0	50	DHAA	
CCCCC[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1	299817082	APQUWEZHVKBPTI-OAHLLOKOSA-N	303.402	3.643	0	50	DHAA	in-vitro
Cc1cccc(-c2nnc([C@H](C)N(C)CCc3ccncc3)o2)c1	360021485	WFQUHKVFYGDVPA-HNNXBMFYSA-N	322.412	3.676	0	50	DHAA	
CCCC[C@H](NC(=O)CNc1ccc(F)cc1)c1cccnc1	534653239	FQBTUUCQDIDHGY-KRWDZBQOSA-N	315.392	3.680	0	50	DHAA	
CC(C)c1onc(-c2cscc2Br)c1C(=O)O	675057428	GJCCJGGQTHQJJT-UHFFFAOYSA-N	316.176	3.987	0	50	DHAA	
CCCSc1ccc(NC(=O)c2cc(CC)nn2C)cc1	822996044	RLSMVGQZDBRNLV-UHFFFAOYSA-N	303.431	3.737	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ccco1)NCCc1ccco1	827802447	NBNWBVHQYXCKHU-KRWDZBQOSA-N	309.365	3.754	0	50	DHAA	
C[C@H](CC(=O)N1CCC[C@@](O)(c2ccc(Cl)cc2)C1)C1CC1	846351992	FMJJWAIOWABKLQ-ACJLOTCBSA-N	321.848	3.586	0	50	DHAA	
COc1ccc(F)cc1-c1ncnc2sc(C(=O)O)c(C)c12	1529169014	QBHRPMIOPTZYSS-UHFFFAOYSA-N	318.329	3.513	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1cccc(F)c1)[C@@H]1C[C@H]1c1ccccc1	1775977821	XOWPGWVXUQQNDU-WZGPROSRSA-N	309.384	3.849	0	50	DHAA	
Fc1c(-c2ccnc(Nc3ccccn3)c2)ccc2c1OCO2	1875355831	BHIJGWIMYSFGHW-UHFFFAOYSA-N	309.300	3.755	0	50	DHAA	
Cc1cccc2c(N3CC[C@](N)(c4ccccc4)C3)ccnc12	2325856119	BJPOJTNEGYJNMB-HXUWFJFHSA-N	303.409	3.608	0	50	DHAA	
N[C@@H]1CN(Cc2ccc(-c3ccsc3)nc2)Cc2ccccc21	2325858484	PKOZYVFUMBWDMC-GOSISDBHSA-N	321.449	3.826	0	50	DHAA	
O=C(NCC[C@@H]1CCC[C@@H]2C[C@H]12)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3	2325880186	XYVGQFIMDCZQEW-RFJGBGFLSA-N	316.489	3.937	0	50	DHAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1cccc(CC(F)(F)F)c1	2356148838	VSZHDVKYDJHZQP-ZSHCYNCHSA-N	313.363	3.669	0	50	DHAA	
O=C(Nc1ccccn1)c1cc(Br)ccc1Cl	260846	XTZXNWBVYHRSTJ-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
COc1cc(OC)c2c(C)c(Cc3ccccc3)c(=O)oc2c1	615075	AKBLYRIORZDYTI-UHFFFAOYSA-N	310.349	3.709	0	50	DHAA	biogenic
O=Cc1cn(-c2ccc(F)cc2F)nc1-c1ccc(F)cc1	732173	JOTUGIOMOTUDII-UHFFFAOYSA-N	302.255	3.769	0	50	DHAA	
Cc1cccc(OCCOC(=O)Nc2ccc(F)cc2F)c1	2167123	JHDIEFUGQDADJS-UHFFFAOYSA-N	307.296	3.901	0	50	DHAA	
Cc1cccc(NC(=O)C(=O)NC2CCC(C(C)(C)C)CC2)c1	3000076	VSCIKQWFNMYRIR-UHFFFAOYSA-N	316.445	3.655	0	50	DHAA	
O=C(CSc1ccccc1)Nc1cc(Cl)ccc1C(=O)O	3002998	PVALUPHVSCHVQA-UHFFFAOYSA-N	321.785	3.769	0	50	DHAA	
O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2F)CC1	3337541	GIILQKDSRPKFJE-UHFFFAOYSA-N	324.355	3.534	0	50	DHAA	
O=C1C[C@@H](c2nc3ccccc3[nH]2)CN1c1ccc(Cl)cc1	4385003	ANDKTGRIQSHNPP-LLVKDONJSA-N	311.772	3.737	0	50	DHAA	
O=C(Nc1ccc(F)c(Cl)c1)C(=O)c1c[nH]c2ccccc12	4772176	OCVCKIOIWIJRTR-UHFFFAOYSA-N	316.719	3.782	0	50	DHAA	
COCc1nc2ccccc2n1CCCOc1ccc(C)cc1	13017735	DRRZBMWHRVHPFJ-UHFFFAOYSA-N	310.397	3.960	0	50	DHAA	
O=C(c1ccc(CN2CCCC2)cc1)N1CCCc2ccccc21	13675538	GBXCGKJZQZDILE-UHFFFAOYSA-N	320.436	3.875	0	50	DHAA	
Cc1cccc(C)c1OC[C@H](O)CNC(C)(C)CC(C)(C)C	14230131	ALTWAYVORVETQX-MRXNPFEDSA-N	307.478	3.848	0	50	DHAA	
Clc1cncc(Cl)c1-c1nccn1C[C@@H]1CCCCO1	71479377	LWRCXGYRTIHWIB-JTQLQIEISA-N	312.200	3.821	0	50	DHAA	
CSCC[C@@H](CO)n1ccnc1-c1ccc(SC)cc1	71746918	LLOYJTDBRPATQW-ZDUSSCGKSA-N	308.472	3.559	0	50	DHAA	
Cc1cnccc1Cn1ccnc1-c1ccc([C@@H](C)N(C)C)cc1	72151532	DHTSEVTWRXHWCG-MRXNPFEDSA-N	320.440	3.924	0	50	DHAA	
CC(C)c1cc(N[C@H](C)c2nc(C(C)C)no2)n2nccc2n1	72165141	BUJCJGLFCUDZMS-LLVKDONJSA-N	314.393	3.532	0	50	DHAA	
CC(C)(C)OC(=O)Nc1c(C(F)(F)F)cnc2[nH]ccc12	77011264	SKUUJLGZZDOUBE-UHFFFAOYSA-N	301.268	3.929	0	50	DHAA	in-vitro
Fc1ccc(NCc2nc(-c3cccs3)n[nH]2)c(Cl)c1	158632579	FEYJXGXDLAWMLV-UHFFFAOYSA-N	308.769	3.938	0	50	DHAA	
CC(C)CC[C@H]1CCCCN1c1nnc(-c2ccon2)s1	170603454	XEIZFDTVBLXGNJ-GFCCVEGCSA-N	306.435	3.988	0	50	DHAA	
Cc1nc2ncnn2c(N2CCC[C@H](c3ccccc3)CC2)c1C	170637100	NTPNFDGVRPEZAT-KRWDZBQOSA-N	321.428	3.515	0	50	DHAA	
CO[C@@H](C)c1nc(C)c(C(=O)Nc2ccc3[nH]ccc3c2)s1	175883902	DTDICXLMSMZYFL-JTQLQIEISA-N	315.398	3.893	0	50	DHAA	
CN(CCCc1nccn1C)Cc1ccc(C(F)(F)F)cc1	215984274	AFRSHLGMSRCEFT-UHFFFAOYSA-N	311.351	3.504	0	50	DHAA	
CC[C@H](NC(=O)CCCC(=O)c1ccccc1)c1nccs1	218985828	RVTQOIMMRFCRHJ-AWEZNQCLSA-N	316.426	3.764	0	50	DHAA	
CCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@H](C)c1cccc(O)c1	225385429	WCDASGWANSHGFG-RMRKRWHISA-N	318.486	3.838	0	50	DHAA	
C[S@](=O)c1ccc(CN2CCC[C@]3(CC=CCC3)C2)cc1	230203010	NFNSDAMWQCWVPB-NQIIRXRSSA-N	303.471	3.746	0	50	DHAA	
FC1(F)CC[C@@H](c2noc(-c3ccc4c(c3)OCCCO4)n2)C1	333375420	ZTHHYKGGHPGESG-LLVKDONJSA-N	322.311	3.801	0	50	DHAA	
COC1([C@H](C)NC(=O)c2coc3cc(C)c(C)cc23)CCC1	665662472	KZMFBURXWVJSHF-ZDUSSCGKSA-N	301.386	3.737	0	50	DHAA	
O=C(NCc1cc(C2CC2)ccc1F)c1csc(C2CC2)n1	857522956	YHLXRYIVKGXCPR-UHFFFAOYSA-N	316.401	3.967	0	50	DHAA	
FC(F)(F)C1(NCc2ccc(Oc3cnccn3)cc2)CCC1	888093349	JHZMNKVGIIKTJG-UHFFFAOYSA-N	323.318	3.844	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@@H]3CC(C(C)C)=NO3)ccc21	952869564	JPWGXUPPAGIPRU-KRWDZBQOSA-N	313.401	3.709	0	50	DHAA	
C[C@@H](c1ccc2ccccc2c1)N(C)C(=O)[C@H]1CC[C@H](O)CC1	1506428328	YRXLZHKMXXGWTQ-QOKNQOGYSA-N	311.425	3.910	0	50	DHAA	
CO[C@@]1(C)CCCN(C(=O)Nc2ccc3nscc3c2)CC1	1615613233	GUAFQLRNZXLNQP-INIZCTEOSA-N	319.430	3.719	0	50	DHAA	
C[C@H](NCC(C)(C)C[C@@H](C)O)c1ccc(Cl)nc1Cl	1775998061	RHTXGFXBHFQERI-ZJUUUORDSA-N	305.249	3.836	0	50	DHAA	
FC(F)(F)Cc1cccc(-c2nccn2C[C@H]2CCCO2)c1	1857689492	FUCVFMNCTUWVFL-CQSZACIVSA-N	310.319	3.834	0	50	DHAA	
CN1CCC[C@@H](Cn2ccnc2-c2c(F)cccc2Cl)C1	1875245365	WQHWVRRVBTZNMB-GFCCVEGCSA-N	307.800	3.684	0	50	DHAA	
CC[C@@H](C)c1nc(NS(=O)(=O)c2ccc(C(C)C)cc2)no1	1875354921	TVOXAEAFXFSMHP-LLVKDONJSA-N	323.418	3.507	0	50	DHAA	
O=C(N[C@H]1CCC[C@@H](F)C1)c1cncc(-c2ccc(F)cc2)c1	2325865342	YSYZNBMIXSIDCN-SJORKVTESA-N	316.351	3.898	0	50	DHAA	
O=C(NC[C@H](O)c1ccccc1)Nc1cccc2ccccc12	405898	PJCUSCWUCXDIMV-SFHVURJKSA-N	306.365	3.695	0	50	DHAA	
CC1(C)C=C2C(=C(O)C[C@@H](c3ccccc3)C2(C#N)C#N)C(=O)C1	433035	JVXYEFCGHGHUKI-AWEZNQCLSA-N	318.376	3.945	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccs1	459211	NDNCXJWOGNFJNX-UHFFFAOYSA-N	314.794	3.667	0	50	DHAA	
Cc1ccc(N(Cc2ccccc2C)S(C)(=O)=O)c(C)c1	582471	VZEALTBHLUOGMU-UHFFFAOYSA-N	303.427	3.578	0	50	DHAA	
Cc1c(C(=O)NC2CCCCC2)oc2c1C(=O)CC(C)(C)C2	613111	MIHGOKMOEVVOMW-UHFFFAOYSA-N	303.402	3.806	0	50	DHAA	
O=C1CCCC[C@H]1Oc1ccc2c3c(c(=O)oc2c1)CCCC3	2956763	RGFAFZQQHGKWEB-QGZVFWFLSA-N	312.365	3.562	0	50	DHAA	
COc1cc(C=O)ccc1OCCCOc1cccc(C)c1C	2985845	QHKNRVUINAIRED-UHFFFAOYSA-N	314.381	3.972	0	50	DHAA	
O=[S@@](CCc1ccncc1)[C@H]1Cc2cccc3cccc1c23	3878488	AAUPUJSPIRSNRX-PGRDOPGGSA-N	307.418	3.823	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc(Cl)cc1	4163647	JKCZIQCPCWWZNH-UHFFFAOYSA-N	312.756	3.951	0	50	DHAA	
C[C@H](NC=O)c1nc2ccccc2n1C/C=C/c1ccccc1	4810039	DWHGURBJURRFMY-VSGCLNPGSA-N	305.381	3.557	0	50	DHAA	
O=C(Nc1ccc(F)cc1)Nc1ccc(Br)cn1	6714401	IQFWAHPSTFSUIC-UHFFFAOYSA-N	310.126	3.627	0	50	DHAA	
CCc1ccccc1NC(=O)Nc1cc(OC)cc(OC)c1	6726649	GYKAQWHJEVJNKC-UHFFFAOYSA-N	300.358	3.910	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2	10465557	DUNIZMIUZMYGKI-JTQLQIEISA-N	318.760	3.951	0	50	DHAA	
CCC(=O)NCc1cccnc1Oc1cccc(C(F)(F)F)c1	11821529	ILNBKIMOHXDYQL-UHFFFAOYSA-N	324.302	3.919	0	50	DHAA	
O=C(NC[C@H]1CCCO1)c1sc2cccc(F)c2c1Cl	13331149	LARZANQUSYDLAC-MRVPVSSYSA-N	313.781	3.603	0	50	DHAA	
Cc1ccc([C@@H](NC(=O)c2ccco2)c2cccnc2)cc1C	15839769	OMBNMGGFHNELCI-GOSISDBHSA-N	306.365	3.811	0	50	DHAA	
Cc1ccc(OCCCCn2ccnc2)c(Br)c1	16192781	MGQQAIGLWUJSMT-UHFFFAOYSA-N	309.207	3.813	0	50	DHAA	
Cc1ccc(OC[C@H](O)Cn2c(C3CC3)nc3ccccc32)cc1	16903140	LEROOUNIGCWUSK-MRXNPFEDSA-N	322.408	3.662	0	50	DHAA	
O=C(OCc1ccccc1)N1CCC(NCc2ccccc2)CC1	39951994	WLWMPHXMKPXNSW-UHFFFAOYSA-N	324.424	3.577	0	50	DHAA	
Cc1cccc([C@@H]2CCCN(C(=O)Nc3nc(C)ns3)C2)c1	55392869	WRKOPDMZTPOOBF-CQSZACIVSA-N	316.430	3.566	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)C3CCOCC3)n2)s1	69757551	WPXXFWCMYAIJMB-UHFFFAOYSA-N	308.428	3.545	0	50	DHAA	
CCc1[nH]c2c(CNC(=O)c3cnoc3C)cc(C)cc2c1C	71614830	FKKCEEFINJENDA-UHFFFAOYSA-N	311.385	3.574	0	50	DHAA	
CC(C)(Br)C(=O)Nc1ccccc1C(F)(F)F	71666487	LTOPLERRKCNXED-UHFFFAOYSA-N	310.113	3.817	0	50	DHAA	
COc1ccc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1OC	100626550	UEOBWABPEVGSNM-KUHUBIRLSA-N	317.429	3.745	0	50	DHAA	
Clc1cccc(CN2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)c1	101512620	RIXXVXALVTVHMJ-SZMVWBNQSA-N	316.876	3.670	0	50	DHAA	
CCNc1cc(C)ccc1NC(=O)c1cc2ccccc2[nH]c1=O	191346478	CQWBMWAAAUVNSH-UHFFFAOYSA-N	321.380	3.521	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1Cc1ccc(-n2ccnc2)cc1	215100612	BOANAYBNRUKTEH-SFHVURJKSA-N	322.412	3.814	0	50	DHAA	
Cc1noc(C)c1C(C)(C)C(=O)N[C@@H](C)CCc1ccccc1	225477121	AHSBURFQCRURCQ-ZDUSSCGKSA-N	314.429	3.707	0	50	DHAA	
COc1cccc(OCCN2CC[C@H]2c2cccc(OC)c2)c1	244708165	KOVWHEHYJMJCOY-IBGZPJMESA-N	313.397	3.530	0	50	DHAA	
Cc1nnc(-c2ccccc2CC[C@@H]2COc3ccccc3O2)o1	244899787	ZQDRBKYZVLKASB-OAHLLOKOSA-N	322.364	3.818	0	50	DHAA	
FC(F)(F)c1ccnc(NCCCOC2CCCCC2)n1	247694838	ZFIOYPADMZMDPZ-UHFFFAOYSA-N	303.328	3.647	0	50	DHAA	
C[C@@H]1CN2CCCC[C@H]2CN1Cc1cccc(Br)c1	252517612	MRKCJPAPJDNYPQ-CJNGLKHVSA-N	323.278	3.508	0	50	DHAA	
O=C(O)Cc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)cc1	431990797	HKDOJVJCXHQFBC-UHFFFAOYSA-N	321.332	3.826	0	50	DHAA	
OCCCCN[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1	494490544	YKHQPTMUJFLQQH-DOMZBBRYSA-N	302.245	3.992	0	50	DHAA	
O=C(N[C@@H]1CC=CCC1)c1ccnc(-c2ccc(Cl)cc2)n1	498644860	UDMCNCQZCOOCSA-CQSZACIVSA-N	313.788	3.636	0	50	DHAA	
CC[C@@H](NC1CCN(Cc2ccco2)CC1)c1ncccc1C	534670120	LINDCRAPRZJWQS-GOSISDBHSA-N	313.445	3.688	0	50	DHAA	
COC[C@@H](N[C@@H](C)c1cn(C(C)C)nn1)c1cccc(Cl)c1	926440334	XIRJNJHFCVXJPZ-BLLLJJGKSA-N	322.840	3.551	0	50	DHAA	
O[C@H]1CN(C2CCCCCC2)C[C@@H]1Cc1ccnc2ccccc12	1616079974	KPMKUQFJKDLELD-UWJYYQICSA-N	324.468	3.793	0	50	DHAA	
CC(=O)c1cnc(NCc2ccc(-c3ccccc3)o2)nc1C	1772704951	JHFCEXSZPCYVPV-UHFFFAOYSA-N	307.353	3.860	0	50	DHAA	
COC1CCC(N[C@H](c2ccccc2)c2cscn2)CC1	1775993464	RITHEZXNQCHDRM-VMBOVVBDSA-N	302.443	3.780	0	50	DHAA	
CCCN1CCC[C@@H](n2ccnc2-c2c(F)cccc2F)C1	1857675365	VEZZWFBMKFNTKF-CYBMUJFWSA-N	305.372	3.875	0	50	DHAA	
CN1C(=O)C2(CCN([C@@H]3CCC(C)(C)C3)CC2)c2ccccc21	1857679942	BNXMNAOESUMRPL-OAHLLOKOSA-N	312.457	3.575	0	50	DHAA	
Cc1noc(C2CN(C[C@H](C)c3ccc4ccccc4c3)C2)n1	2325801834	XYZLBYMTHCXTED-ZDUSSCGKSA-N	307.397	3.734	0	50	DHAA	
Cc1cc(C(=O)Nc2ccccc2CCO)c2c(c1)[C@H](C)CCN2	2325802322	ZOQGCMFESLLMFS-CQSZACIVSA-N	324.424	3.701	0	50	DHAA	
Fc1ccc(-c2nc(-c3ccc(Br)o3)no2)cc1	54475	LCNDDAHMRIXKPS-UHFFFAOYSA-N	309.094	3.898	0	50	DHAA	
CC(C)Cc1ccc(C(=O)NC[C@H]2OCCc3ccccc32)cc1	68485	JZZJACGXDZURLM-HXUWFJFHSA-N	323.436	3.929	0	50	DHAA	
Cc1ccc(N2C[C@H](C(=O)Nc3cc(C)ccc3C)CC2=O)cc1	284593	NQHDBMZENHLFTB-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
CCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O	390055	XTNSGOKLMICYGT-UHFFFAOYSA-N	314.385	3.848	0	50	DHAA	
Cc1cc(=O)oc2cc(OCC(=O)c3ccccc3F)ccc12	462633	NYZWYZWSCBOMDF-UHFFFAOYSA-N	312.296	3.502	0	50	DHAA	
O=C(NC1CCCCC1)c1ccc(Cn2cc(Cl)cn2)cc1	467390	ARSBATQQFKTYHT-UHFFFAOYSA-N	317.820	3.647	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1	470846	RVKYLZDACKPKRH-UHFFFAOYSA-N	305.399	3.503	0	50	DHAA	
COc1cc(OC)c(NC(=O)Cc2ccc(C)cc2)cc1Cl	472036	BFJLPOCQOMAZON-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	
Cc1ccc2c(c1)c1c(n2C[C@@H](O)CNC(C)(C)C)CCCC1	571478	LUUZEOJMIHNBFS-HNNXBMFYSA-N	314.473	3.578	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2)no1	1062167	BVYFDWZPSUNBSI-UHFFFAOYSA-N	321.380	3.932	0	50	DHAA	
O=c1c2ccccc2ncn1CCCOc1cccc(Cl)c1	2863046	FRNNWNAUNNFHIZ-UHFFFAOYSA-N	314.772	3.519	0	50	DHAA	
COc1ccc(N(C)C(=O)Nc2ccc3c(c2)nc(C)n3C)cc1	4978161	CBORBKHJJUNPKX-UHFFFAOYSA-N	324.384	3.559	0	50	DHAA	
Cc1cccnc1-c1cccc(-c2ccn(CCCN(C)C)n2)c1	20538542	TZNABNBVBJHGKP-UHFFFAOYSA-N	320.440	3.872	0	50	DHAA	
c1cc(-c2cncnc2)cc(-c2ccn(C[C@@H]3CCCCO3)n2)c1	20668358	HLAREPASHIVRAS-SFHVURJKSA-N	320.396	3.576	0	50	DHAA	
O=C(C[C@@H]1CN2CC[C@H]1[C@H](c1ccccc1)C2)c1ccccc1	43193706	JIZBWDWEBVCROJ-AQNXPRMDSA-N	305.421	3.995	0	50	DHAA	
CC(=O)c1ccc(N2CCN(Cc3sccc3C)CC2)cc1	55031422	LRZWRZWXNVUKOO-UHFFFAOYSA-N	314.454	3.581	0	50	DHAA	
c1ccc2c(CN3CCCC[C@@H]3CCn3ccnc3)ccnc2c1	65451634	OMVGAWSXNCTLTG-GOSISDBHSA-N	320.440	3.876	0	50	DHAA	
OC[C@]1(Cc2ccccc2)CCCN(c2ncccc2Cl)C1	67714610	ADUUTNQACZUKLE-SFHVURJKSA-N	316.832	3.557	0	50	DHAA	
Cn1c(CN2CCCC[C@H]2CCn2ccnc2)cc2ccccc21	77287421	ROQJWZKNXGLUGI-SFHVURJKSA-N	322.456	3.820	0	50	DHAA	
Cc1ccc2nc(CCCn3ccnc3[C@H]3CCOC3)[nH]c2c1C	77518215	XIGHQRICRIYJPW-HNNXBMFYSA-N	324.428	3.513	0	50	DHAA	
CCOC(=O)c1ccnc(Oc2ccc(C=O)cc2Cl)c1	83251965	REIHDDRTPCHBRX-UHFFFAOYSA-N	305.717	3.517	0	50	DHAA	
Cc1ccc(C(=O)N2CC(Oc3ccccc3Cl)C2)c(F)c1	91475269	OJIZXOHWPFXNBS-UHFFFAOYSA-N	319.763	3.691	0	50	DHAA	
CC(C)Cc1cc(C(=O)N2CC[C@H]2c2ccc(F)cc2)on1	91706425	NRTVJNMPKSQNGQ-HNNXBMFYSA-N	302.349	3.599	0	50	DHAA	
CCCn1cc(C(=O)N2CCCCC[C@H]2c2ccco2)c(C)n1	91725478	ZQIRZPZREICUBB-INIZCTEOSA-N	315.417	3.952	0	50	DHAA	
COc1cc(Cl)cc(C[C@@H]2C(=O)Nc3ccccc32)c1OC	101016135	OESDWFGOPXOMIQ-ZDUSSCGKSA-N	317.772	3.636	0	50	DHAA	
CCOC(=O)[C@H](CCC(=O)OC(C)(C)C)c1ccccc1F	136032569	ADNXBYLHNWLAHQ-CYBMUJFWSA-N	310.365	3.594	0	50	DHAA	
C[C@@H](C(=O)Nc1ccncc1F)c1ccc(Br)cc1	153628136	SIDKASHNGDDUON-SECBINFHSA-N	323.165	3.725	0	50	DHAA	
COC1CCC(NCc2cc(Br)cs2)CC1	164263268	WTERZAHXWKHSRL-UHFFFAOYSA-N	304.253	3.558	0	50	DHAA	
Cc1ccccc1-c1cccc(CNC[C@@]2(O)CCSC2)c1	170015792	JGHRIKIHKORILC-IBGZPJMESA-N	313.466	3.620	0	50	DHAA	
CCC[C@]1(COC)CCCN1C(=O)c1ccc(F)c(Cl)c1	170615516	FXQISRFBYLPPHH-MRXNPFEDSA-N	313.800	3.900	0	50	DHAA	
CC(C)n1ccc(COc2ccc3c(c2)OC(C)(C)CC3=O)n1	172330974	MWWJYBODHSFOQM-UHFFFAOYSA-N	314.385	3.787	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)c1cc(C(C)C)nn1C	173460154	YXONIMCBQGRWIZ-OAHLLOKOSA-N	305.466	3.974	0	50	DHAA	
CCOc1ccc(CN2CC[C@H](c3ccc(F)cc3)C2)cn1	215988756	KUPXBTFAPOLVDV-INIZCTEOSA-N	300.377	3.609	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)C[C@H](N)c1ccccc1	225444223	WEABRRZHMVYCHS-OALUTQOASA-N	308.425	3.749	0	50	DHAA	
CN(C(=O)c1ccc(CN)cc1)[C@@H]1CCC[C@@H]1Cc1ccccc1	225602362	KDSREIMCEKWOEM-WOJBJXKFSA-N	322.452	3.629	0	50	DHAA	
O=C(CN1CC[C@H]2CCCC[C@H]2C1)Nc1cccc(Cl)c1	247767263	LPIQBFXXSMMTNJ-KGLIPLIRSA-N	306.837	3.791	0	50	DHAA	
CCCC[C@H](C)C(=O)N1CCC(O)(Cc2ccccc2F)CC1	252485774	HDPDXJZYOARMIY-HNNXBMFYSA-N	321.436	3.548	0	50	DHAA	
CC[C@H](Cc1cccs1)N[C@@H]1CCC[C@@H]([S@](=O)CC)C1	252512422	QKFLPTYSNMBLRL-NOAAKOMESA-N	313.532	3.739	0	50	DHAA	
CCCc1occc1C(=O)N1CCC[C@@H]1c1csc(C)n1	253394750	ANAJWVMIBUMKQT-CQSZACIVSA-N	304.415	3.974	0	50	DHAA	
O=C(O)CC[C@@H]1CCCCN1C(=O)c1ccc2sccc2c1	262199138	JBXHHSRMGSLZHJ-AWEZNQCLSA-N	317.410	3.761	0	50	DHAA	
O=C(c1cccc(F)c1)N1CCC[C@@H]1C[C@H](O)c1ccccc1	266345036	BEYWWQLZHMWITC-MSOLQXFVSA-N	313.372	3.554	0	50	DHAA	
CC(C)[C@H]1N(C(=O)Nc2ccc3ccnc(O)c3c2)CC1(C)C	333427585	SZJMRXOLUISLMV-OAHLLOKOSA-N	313.401	3.839	0	50	DHAA	
CN(Cc1c(F)cccc1F)C(=O)c1ccc2ncsc2c1	358257258	BRKPTZSFDFQWHY-UHFFFAOYSA-N	318.348	3.847	0	50	DHAA	
CC1(C)C[C@H](NC(=O)c2cc(O)c3ccccc3c2)C(C)(C)O1	408291732	PVYQVYWSPGLZJJ-INIZCTEOSA-N	313.397	3.621	0	50	DHAA	
C[C@H](NCc1cnc(N(C)C)n1C)c1csc2ccccc12	840895224	ZDGJCRCFQSEXFZ-LBPRGKRZSA-N	314.458	3.552	0	50	DHAA	
CC1(C)[C@H](c2ccc(C(F)(F)F)cc2)CCN1CCC(=O)O	873646388	OHRWEYNWCDJNTA-ZDUSSCGKSA-N	315.335	3.748	0	50	DHAA	
CCc1cc(Cl)cnc1NC(=O)c1cc(C2CC2)n(CC)n1	906080120	LQCCSXRSBPHNGE-UHFFFAOYSA-N	318.808	3.644	0	50	DHAA	
Cc1ccccc1[C@@H](C)C(=O)Nc1cccc(CCC(=O)O)c1	909510332	HEASUQXTVWGOOP-CQSZACIVSA-N	311.381	3.754	0	50	DHAA	
C[C@H]1c2cnccc2CCN1c1cc(Oc2ccccc2)ncn1	1875354174	BYQIRIOSHAWRSQ-AWEZNQCLSA-N	318.380	3.788	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1cccs1)CC2	152622	BBOVDPGAXNQOQH-LLVKDONJSA-N	317.410	3.525	0	50	DHAA	
Cc1nc2c3c4c(sc3ncn2n1)C[C@@H](C(C)(C)C)CC4	315949	PXUKJYQIYPKENN-JTQLQIEISA-N	300.431	3.798	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)O[C@H]2CCC[C@H](C)C2)cc1	399735	QDMCVMQSCWMEDQ-WFASDCNBSA-N	305.374	3.991	0	50	DHAA	
COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2O)cc1	436854	QCHUWDXRIDTJOO-CMDGGOBGSA-N	303.745	3.863	0	50	DHAA	
CC[C@@H](Oc1ccccc1)C(=O)NCc1ccccc1Cl	471654	HQJYHFPWUJGKIY-MRXNPFEDSA-N	303.789	3.814	0	50	DHAA	
CCn1c(SCc2cccc(C)c2)nnc1-c1ccccn1	527339	LOYIDYBWJQXWQU-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
CC(C)(C)c1ccc(OCCNC(=O)/C=C/c2ccco2)cc1	2812076	ZMCFYSTUKRHWNB-ZHACJKMWSA-N	313.397	3.786	0	50	DHAA	
O=S(=O)(Nc1ccc(F)cc1)c1cccc2ccccc12	2846636	FRLZCANOUYTOIM-UHFFFAOYSA-N	301.342	3.780	0	50	DHAA	
Cc1cccc(N[C@@]2(c3ccccc3)OC(=O)c3ccccc32)n1	4984888	PFWZAKSDNXTWPO-FQEVSTJZSA-N	316.360	3.874	0	50	DHAA	
Cc1ccccc1C(=O)N1CCCC[C@@H]1CCN1CCCCC1	8613181	YZBKGMQNIOICHR-GOSISDBHSA-N	314.473	3.866	0	50	DHAA	
O=c1oc2ccc(Br)cc2cc1-c1ccc(O)cc1	11765831	GCVHGZVYXGKVJH-UHFFFAOYSA-N	317.138	3.928	0	50	DHAA	
CC[C@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(Cl)cc1	12000643	NRAWSVNUVNPUHE-ZDUSSCGKSA-N	321.833	3.948	0	50	DHAA	
CCNC(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	13631459	OJVAIEPTARQWBA-UHFFFAOYSA-N	317.776	3.734	0	50	DHAA	
COC(=O)c1sccc1NC(=O)Nc1cc(C)cc(C)c1	15933857	NUOZUBLWKRUKTI-UHFFFAOYSA-N	304.371	3.796	0	50	DHAA	
Clc1ccc(OCCCCCN2CCOCC2)c(Cl)c1	19720428	YGZKFRIYHWYKBF-UHFFFAOYSA-N	318.244	3.875	0	50	DHAA	
O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1	20457666	CEATUHDHXLNPMK-UHFFFAOYSA-N	322.723	3.750	0	50	DHAA	
COc1ccccc1N1CCN(Cc2cccc(Cl)c2)CC1	55543698	FIUHDJOGNXRCEF-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
CCOCc1ccccc1NC(=O)c1cc(-c2ccccc2)[nH]n1	119744377	QPVJNQRIPRFHQH-UHFFFAOYSA-N	321.380	3.866	0	50	DHAA	
O=C(O)c1ccccc1-c1nnc(-c2cccc(Cl)c2)o1	149637843	VGLVQQAXSYLCLN-UHFFFAOYSA-N	300.701	3.755	0	50	DHAA	
Cc1cc(C)cc(CNc2ccn(CCc3ccncc3)n2)c1	151512893	NFHRRUYTKWSMJK-UHFFFAOYSA-N	306.413	3.750	0	50	DHAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@@H](c2nc3ccccc3o2)C1	245266648	KKUPGGATJAVMQL-CAOSSQGBSA-N	324.424	3.970	0	50	DHAA	
C[C@@H](OC(=O)c1cc2[nH]cnc2cc1F)c1cccc(F)c1	253424588	IDXDLUZWAAMIEE-SECBINFHSA-N	302.280	3.759	0	50	DHAA	
C[C@H]1Oc2ccc(Cl)cc2CN(c2cc(F)cc(F)c2)C1=O	263618001	QVBFBKVITWOROQ-SECBINFHSA-N	323.726	3.932	0	50	DHAA	
Cc1nn(C)c(C)c1C(=O)N(C)[C@@H](C)c1cccc(Cl)c1	282651797	HKKGGXQDPXMQPZ-NSHDSACASA-N	305.809	3.524	0	50	DHAA	
CC1CCC(N(C)C(=O)c2coc(Br)c2)CC1	298367363	LHVOZOKWOKYCKM-UHFFFAOYSA-N	300.196	3.693	0	50	DHAA	
O=C(O)c1ccc(CCC(=O)N2CCC[C@H]2c2ccccc2)cc1	299752242	SZFKXNATESSMOD-SFHVURJKSA-N	323.392	3.681	0	50	DHAA	
Cc1ncn(-c2ccc(NC(=O)Nc3ccccn3)cc2)c1C	359416077	IWZDMLQYVKYKBT-UHFFFAOYSA-N	307.357	3.528	0	50	DHAA	
CCSCCNC(=O)N(C)Cc1cccc(C(F)(F)F)c1	426490569	RSQBSXOZCOQPSR-UHFFFAOYSA-N	320.380	3.600	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)C[C@@H]2CCc3ccccc32)c1	666364926	QUQZVTRHZYTNIK-BBRMVZONSA-N	323.392	3.933	0	50	DHAA	
Cc1nnc(CCn2ccnc2-c2cccc3cnccc23)s1	1857690695	PCCNKMHVPWWSSD-UHFFFAOYSA-N	321.409	3.501	0	50	DHAA	
C[C@@H](c1ccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)cc1)N(C)C	1857701280	NZVNAMAGSSGLNU-JCGIZDLHSA-N	312.461	3.615	0	50	DHAA	
Cc1nnc(-c2cccc(-c3ccc4c(c3)CN(C)C4=O)c2)s1	1857719595	PMMCRTSOBASYET-UHFFFAOYSA-N	321.405	3.766	0	50	DHAA	
Cc1cccc([C@H](CN)C(=O)N2CCC[C@@H]2C2CCCCC2)c1	1875316579	AIPQCNSTPQVTLS-RBUKOAKNSA-N	314.473	3.609	0	50	DHAA	
Cc1ccc(-n2nnc([C@H](C)NCc3cc(C)oc3C)c2C)cc1	2325722198	TVRVPTGSIDPRNN-AWEZNQCLSA-N	324.428	3.945	0	50	DHAA	
COC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCCC2	38514	ISQIKWYWHDOCPJ-UHFFFAOYSA-N	321.442	3.932	0	50	DHAA	
COc1cc(NC(C)=O)c(Cl)cc1NC(=O)c1ccccc1	190519	GHLONPNZEIEIAM-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
CCOc1cc(C(=O)NC2CCCC2)cc(OCC)c1OCC	445087	HHUDTRSFNRNXKT-UHFFFAOYSA-N	321.417	3.555	0	50	DHAA	
Cc1cccc(C)c1OCC(=O)NCc1ccc(Cl)cc1	612798	REGNWPJNJSAHSS-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
COc1cccc(C(=O)C[C@@H](C(=O)O)c2ccc(Cl)cc2)c1	1400836	JKEWPTJEBFCGQL-OAHLLOKOSA-N	318.756	3.790	0	50	DHAA	
O=c1c2ccccc2ncn1Cc1c(Cl)cccc1Cl	2544864	NJJSRZYXNVVZOK-UHFFFAOYSA-N	305.164	3.752	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)Nc1ccccc1	4007041	QMVOVIVYPUFDEL-HKUYNNGSSA-N	321.424	3.835	0	50	DHAA	biogenic
CC[C@@H](C)[C@@H](CN1CCCC1)N(C)C(=O)OCc1ccccc1	4289991	FMEQBXKNQUWRIY-SJLPKXTDSA-N	318.461	3.766	0	50	DHAA	
N=C1S/C(=C\c2ccc(O)cc2)C(=O)N1c1ccc(F)cc1	4577807	AUFODJJUERTEJJ-PHUAOCSASA-N	314.341	3.587	0	50	DHAA	
O=S1(=O)C=C(Sc2nc3ccccc3o2)c2ccccc21	4679153	GTUIGCDPCQREQY-UHFFFAOYSA-N	315.375	3.706	0	50	DHAA	
COC(=O)c1ccc(OC(=O)Nc2cccc(Cl)c2)cc1	4800825	JHKMTZVWHCQLNN-UHFFFAOYSA-N	305.717	3.738	0	50	DHAA	
O=c1[nH]c(/C=C/c2c(O)ccc3ccccc23)nc2ccccc12	4954519	CFTBXSWTUKCACP-ZRDIBKRKSA-N	314.344	3.952	0	50	DHAA	
Cc1ccccc1C(=O)N1CCC[C@H](Nc2ccc(F)cc2)C1	12028023	RFRPQUIJQUYWPI-KRWDZBQOSA-N	312.388	3.851	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2cccs2)c1	12404276	HTIKSXAJMVSYPM-LLVKDONJSA-N	302.399	3.529	0	50	DHAA	
Cc1ccccc1NC(=O)c1nnn(-c2ccccc2)c1C(C)C	16650551	OKXCALOATWJLPY-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
CCn1c2ccccc2c2cc(CN(C)CCN(C)C)ccc21	19832429	LKMBQIHFVOGPTF-UHFFFAOYSA-N	309.457	3.808	0	50	DHAA	
CCc1ccc(CN2CCN([C@H]3CCC[C@H](C)C3)CC2)cc1	19842389	YQPHRNDPMZKEPU-PXNSSMCTSA-N	300.490	3.945	0	50	DHAA	
CCc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1	20192581	FZPGLRORUCDASH-UHFFFAOYSA-N	323.440	3.599	0	50	DHAA	
FC(F)(F)c1ccccc1[C@@H](c1ccccc1)N1CCNCC1	22028469	WTLBWHFURSVCGL-QGZVFWFLSA-N	320.358	3.700	0	50	DHAA	in-vitro
Cn1nc(C2CC2)c2[nH]c(-c3ccccc3OC(F)(F)F)nc21	55405024	IJNJFPPBYHTHFR-UHFFFAOYSA-N	322.290	3.739	0	50	DHAA	
c1ccc(-c2ncc(CN3CC(c4cccnc4)C3)s2)cc1	72143006	PPSMIBXVLAPNLN-UHFFFAOYSA-N	307.422	3.805	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)c2ccc(F)c(Cl)c2)C1	82161010	VNNGMSRETMKLAI-GFCCVEGCSA-N	313.800	3.758	0	50	DHAA	
Cc1c(Cl)cc(C(=O)N(C)CC2(CO)CCC2)cc1Cl	91574859	QVZBCTZODIBVCP-UHFFFAOYSA-N	316.228	3.536	0	50	DHAA	
CC(C)(C)OC(=O)N1CCCc2nc(-c3ccccc3)ncc21	95705204	JJROGOGABJVKEK-UHFFFAOYSA-N	311.385	3.831	0	50	DHAA	in-vitro
CCC(=O)NCc1cccc(-c2ccc(NC(=O)OC)cc2)c1	96166819	KROLMAIVAYYQMK-UHFFFAOYSA-N	312.369	3.558	0	50	DHAA	
COc1cc(F)ccc1-c1ncccc1C(=O)N1CCCCC1	97087817	GHAFFOUZTLLMKR-UHFFFAOYSA-N	314.360	3.522	0	50	DHAA	
CCc1ccc(CN2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)cc1	101332855	KMYQSMSZAJOVQP-PCCBWWKXSA-N	310.485	3.579	0	50	DHAA	
CC(C)n1nccc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1	152777501	JIUDRDKEHZHJRF-INIZCTEOSA-N	311.429	3.730	0	50	DHAA	
C[C@]1(c2ccccc2)CCCN(C(=O)c2cc(C3CC3)on2)C1	172049162	OCCKYYLDGOFUIM-IBGZPJMESA-N	310.397	3.746	0	50	DHAA	
O=C(O)c1ccc2nc(/C=C/c3cc(F)c(O)c(F)c3)oc2c1	328597410	GWXOUUMKDWDTSQ-DAFODLJHSA-N	317.247	3.680	0	50	DHAA	
Brc1ccc(-c2csc([C@@H]3CCCO3)n2)nc1	408524334	SIMYRPWWWCOMDB-NSHDSACASA-N	311.204	3.819	0	50	DHAA	
CC(C)c1ncsc1C(=O)N[C@H](CF)c1ccc(F)cc1	634532865	CBJILKQAPOQAHM-GFCCVEGCSA-N	310.369	3.846	0	50	DHAA	
COc1cccc2c1CC[C@@H]2Nc1nc(-c2ccccc2)no1	675295441	NKTPFSLCTUAEOX-HNNXBMFYSA-N	307.353	3.845	0	50	DHAA	
c1cc2c(-c3ccc(NC[C@@H]4CCCO4)nc3)cncc2s1	1329236565	NEFDXWYPKIVLOD-ZDUSSCGKSA-N	311.410	3.949	0	50	DHAA	
CCOc1nc(NCC2(C)CCCC2)ncc1Br	1616034907	DGXMZTPILDIXCK-UHFFFAOYSA-N	314.227	3.630	0	50	DHAA	
COC(=O)c1c[nH]c2cc(NC(=O)CC3CCCCC3)ccc12	1633230446	LUEVRRJLXUOELR-UHFFFAOYSA-N	314.385	3.863	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccnc4ccccc34)C[C@H]2C1	1704352394	XELLULSQKHHTBF-QGFMHUBQSA-N	323.484	3.785	0	50	DHAA	
COCC1(CSc2nnc(-c3ccoc3C)o2)CCCC1	1775991034	JGYOKYHQMAJATL-UHFFFAOYSA-N	308.403	3.937	0	50	DHAA	
CC(C)(NC(=O)[C@@H]1CCCCc2ccccc21)C1CCOCC1	2325719294	KIBBQGZDZFXUTJ-GOSISDBHSA-N	315.457	3.818	0	50	DHAA	
COc1nccn2c(-c3ccc([C@@H](C)N4CCCC4)cc3)cnc12	2356157904	WXPCLHOEWGJVQL-CQSZACIVSA-N	322.412	3.562	0	50	DHAA	
Cc1ccc([C@@]2(CC(=O)N3CCCC3)CCOC(C)(C)C2)cc1	110816	FQQXTBLMCDVTJT-HXUWFJFHSA-N	315.457	3.834	0	50	DHAA	
CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1	187408	WZJZMXBKUWKXTQ-UHFFFAOYSA-N	300.314	3.866	0	50	DHAA	biogenic,in-vitro
COc1cccc(CN2CCC(N3CCCCCC3)CC2)c1	207647	BJYPEFIGQLAQDL-UHFFFAOYSA-N	302.462	3.536	0	50	DHAA	
CC(C)(C)C1=NN(C(=O)c2ccccc2)[C@](O)(C(C)(C)C)C1	276561	LXEPHADHRTZNCT-GOSISDBHSA-N	302.418	3.669	0	50	DHAA	
CCc1ccc(-c2cn3c4ccccc4nc3n2CCO)cc1	292922	MUDMBOWFTJQCPL-UHFFFAOYSA-N	305.381	3.511	0	50	DHAA	biogenic
Cc1nc2ccc(NC(=S)N3CCCCCC3)cc2nc1C	302527	ZTAIWYQXXKALNF-UHFFFAOYSA-N	314.458	3.819	0	50	DHAA	
O=C(/C=C/c1cccc(Cl)c1)Nc1ccc2c(c1)OCO2	376403	OXBJRJMKBYKMDN-QPJJXVBHSA-N	301.729	3.721	0	50	DHAA	
Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(N(C)C)cc2)c1	461002	KHSVVQZXNPIFPX-UHFFFAOYSA-N	312.413	3.695	0	50	DHAA	
Cc1ccc(COc2ccc(CO)cc2Br)cc1	476533	SNCZFIXMMIFFMQ-UHFFFAOYSA-N	307.187	3.829	0	50	DHAA	
Nc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)n1	528405	AJABPPIXDGMZJO-UHFFFAOYSA-N	324.093	3.523	0	50	DHAA	
CCC(=O)Nc1cc(C(=O)O)ccc1Sc1ccccc1	3913564	OCWKDUWOIKWGIV-UHFFFAOYSA-N	301.367	3.885	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N1CCCc2ccccc21	4163623	KCQJSTVFYVAKQR-UHFFFAOYSA-N	318.376	3.638	0	50	DHAA	
COc1cccc(NC[C@@H](O)Cn2c(C)c(C)c3ccccc32)c1	5587285	ADDUQTGZPBDYIU-QGZVFWFLSA-N	324.424	3.740	0	50	DHAA	
Cc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1	8328451	XFMWUPVKOAHZLC-UHFFFAOYSA-N	311.366	3.891	0	50	DHAA	
Cc1scc(C(=O)NC[C@H]2CCCO2)c1-c1ccccc1	13331205	GVRLGFWGSPFGAA-CQSZACIVSA-N	301.411	3.632	0	50	DHAA	
CSc1ccc(CN(CCN(C)C)Cc2ccccc2)cc1	19636204	DZBMYDDGPWFNPS-UHFFFAOYSA-N	314.498	3.972	0	50	DHAA	
CCC[C@H](NC(=O)CCC(=O)NC1CCCC1)c1cccs1	55183373	XPTRSQONVMALBC-AWEZNQCLSA-N	322.474	3.545	0	50	DHAA	
COCc1ccc(C(=O)N(Cc2ccco2)[C@@H](C)C(C)C)o1	55211553	UIXUBYKRRYTVBD-ZDUSSCGKSA-N	305.374	3.706	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@@](C)(c3ccccc3)C2)no1	91468497	IKRJOYGGQNVDKM-LJQANCHMSA-N	312.413	3.821	0	50	DHAA	
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCC(F)(F)CC1	91473945	PAAAFRRELDVXDZ-UHFFFAOYSA-N	320.383	3.893	0	50	DHAA	
CCn1ccnc1-c1cccc(NC(=O)c2ccc(C)nc2C)c1	157266680	HDMAVTGVRVJSGB-UHFFFAOYSA-N	320.396	3.834	0	50	DHAA	
Cc1cc(C)n(C2CN(Cc3cc(C4CCCCC4)no3)C2)n1	244734608	NITVLCNQZGITQD-UHFFFAOYSA-N	314.433	3.593	0	50	DHAA	
C[C@@H](NCc1cnn(C)c1)c1csc(-c2ccccc2F)n1	291110797	FKOFLWPYWORTAP-LLVKDONJSA-N	316.405	3.534	0	50	DHAA	
CCSCCN(C(=O)Nc1cccnc1O)C1CCCCC1	299802702	NOSJDSOMIPMUCW-UHFFFAOYSA-N	323.462	3.707	0	50	DHAA	
C[C@H](NC(=O)c1coc2cc(F)ccc12)c1ccc2n[nH]cc2c1	343441253	IRUYQCMITZGHLO-JTQLQIEISA-N	323.327	3.939	0	50	DHAA	
CC1(NC(=O)c2ccc(-n3cccn3)cc2)CCC(F)(F)CC1	680046064	FOXPDANRQYDFBE-UHFFFAOYSA-N	319.355	3.570	0	50	DHAA	
O=C(Nc1cccc2cnccc12)[C@H]1CCOc2ccccc21	1351097699	VNMYPPLJRNNHCA-INIZCTEOSA-N	304.349	3.740	0	50	DHAA	
CC(C)[C@@H](C(=O)Nc1cncc(F)n1)c1cccc(Cl)c1	2325805707	INGBJKNQLMXGRH-CQSZACIVSA-N	307.756	3.647	0	50	DHAA	
COc1cncc(COC(=O)c2cccc3cc(F)ccc23)c1	2325855260	PBCIDMXUCXPRON-UHFFFAOYSA-N	311.312	3.740	0	50	DHAA	
COc1ccc(CCC(=O)Nc2ccc3cncc(F)c3c2)cc1	2325855800	PEYQSZQEIOOIKZ-UHFFFAOYSA-N	324.355	3.954	0	50	DHAA	
Cc1nc(Oc2ccc(Cl)cc2)c(C(N)=O)c(C)c1Cl	52687	PHIHLAOKNLSTBS-UHFFFAOYSA-N	311.168	3.896	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2cccc(Cl)c2C)c1	299606	GIZCLGGNGCMOMS-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)cc1	310590	WLYAZICOBONPRR-UHFFFAOYSA-N	305.399	3.509	0	50	DHAA	
Cc1cc(C)nc(SC(=O)c2ccccc2Br)n1	314106	JVDRWIXYPJODQK-UHFFFAOYSA-N	323.215	3.788	0	50	DHAA	
COc1ccc(-c2n[nH]cc2Oc2ccccc2F)c(O)c1	390346	VKAICTDRNGLWLD-UHFFFAOYSA-N	300.289	3.722	0	50	DHAA	
O=C(CSc1ccc(Br)cc1)N1CCCCC1	479739	JVWQRPBKGRXMIC-UHFFFAOYSA-N	314.248	3.554	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cc(-c3cccc(O)c3)on2)c1	3908327	MSGCDMDDDRXGAU-UHFFFAOYSA-N	322.320	3.502	0	50	DHAA	
CC1(C)[C@H](C(=O)Nc2cccc(Cl)c2)CC[C@@]1(C)C(=O)O	5482299	LVYAYVHCJMDWCN-LRDDRELGSA-N	309.793	3.806	0	50	DHAA	
Cc1ccc(C(=O)Nc2c(C(=O)O)sc3ncccc23)cc1	10343831	KZYYVNLNLHXKDE-UHFFFAOYSA-N	312.350	3.555	0	50	DHAA	
O=C(C1CCCCC1)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12429682	JGBOCRRAYIAYFA-QGZVFWFLSA-N	304.409	3.809	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1	12770139	LIPPWHXJTMKFJM-KRWDZBQOSA-N	319.401	3.660	0	50	DHAA	
CC[C@H]1CCc2sc(C(=O)NCc3ccncc3)cc2C1	16580208	VXVOTMSSBAJGTN-LBPRGKRZSA-N	300.427	3.588	0	50	DHAA	
C[C@H](CCc1ccccc1)N1CCN(Cc2ccccc2)CC1	19636509	IUZWDIZPXUMNAD-LJQANCHMSA-N	308.469	3.826	0	50	DHAA	
CNc1cc(C)nc2c(-c3ccc(F)cc3)c(C(F)(F)F)nn12	21799135	DHCUKELONGFFML-UHFFFAOYSA-N	324.281	3.904	0	50	DHAA	
COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1	34781704	GKTWGGQPFAXNFI-HNNXBMFYSA-N	321.829	3.674	0	50	DHAA	aggregator,fda
Cc1[nH]c2ccccc2c1C(=O)CN1CCc2ccccc2C1	36079839	IINJSWOEWUQSKJ-UHFFFAOYSA-N	304.393	3.717	0	50	DHAA	
Cc1ccsc1CN(C)C(=O)[C@@H](C)n1cnc2ccccc21	42348576	AMLDLDGFNHNBBF-CYBMUJFWSA-N	313.426	3.626	0	50	DHAA	
CC(C)[C@H](C)N(Cc1ccco1)C(=O)c1cnn2ccccc12	55072197	ZYAOCOIFCHXMTD-AWEZNQCLSA-N	311.385	3.614	0	50	DHAA	
CCCN1CCC(N[C@H](c2ccncc2)c2ccccc2C)CC1	65394145	NFMCAEKBWHNJMU-OAQYLSRUSA-N	323.484	3.943	0	50	DHAA	
c1ccc(-c2ncn(CCc3ccccn3)c2-c2ncc[nH]2)cc1	67540717	KIZHHACRCJFZCN-UHFFFAOYSA-N	315.380	3.578	0	50	DHAA	
Cc1ccccc1-c1nc(COc2ccccc2C(N)=O)c(C)o1	67713002	VBKCJMMYCZODDK-UHFFFAOYSA-N	322.364	3.636	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1	71614094	KSVXPMHWKLPGPV-CQSZACIVSA-N	318.367	3.778	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN3Cc3scnc3C)[nH]c2c1	72165590	XMDCHRQHFOFTQK-OAHLLOKOSA-N	312.442	3.973	0	50	DHAA	
COc1ccnc(-c2cc(O)cc(CC[C@@H]3CCCCN3)c2)c1	72174001	VLEZOHVAXIAMJM-INIZCTEOSA-N	312.413	3.538	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)N[C@@H]1CCc2c(Cl)cccc21	131529090	LUQBFGTUGWPVPX-BJOHPYRUSA-N	317.820	3.587	0	50	DHAA	
O=C(Cc1ccsc1)N(Cc1ccsc1)c1cccnc1	193513292	MKWOKYHSRHLHBP-UHFFFAOYSA-N	314.435	3.981	0	50	DHAA	
CCc1noc(CC)c1CN[C@@H]1CCCc2c(OC)cccc21	194911575	VRMOTLAGNPUGEM-QGZVFWFLSA-N	314.429	3.975	0	50	DHAA	
CC(=O)NCc1ccc(-c2cccc([C@H](C)N3CCCC3)c2)nc1	215504276	OKYMQQSXQVMHPZ-HNNXBMFYSA-N	323.440	3.542	0	50	DHAA	
Cn1nc(-c2ccccc2)cc1C(=O)N1CC[C@H]1c1cccs1	215884274	WAJBXUQLVQOBMU-HNNXBMFYSA-N	323.421	3.736	0	50	DHAA	
CN(CC1(CO)CCC1)C(=O)c1cccc2c(Cl)cccc12	215998380	HIAFHCNKUQKQOH-UHFFFAOYSA-N	317.816	3.728	0	50	DHAA	
Cc1nnc(CSCc2ccc(Br)c(C)c2)o1	225702991	UAVAECULLKUCAZ-UHFFFAOYSA-N	313.220	3.882	0	50	DHAA	
CC(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccc(O)cc1	241693914	QITIVJMUFOTKGP-QGZVFWFLSA-N	314.772	3.743	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@@H]2O)cc1F	281980300	JIYGAIJZEHEKHP-HZCDGDGTSA-N	319.420	3.536	0	50	DHAA	
Oc1ccc(-c2noc(-c3cccc(CN4CCCC4)c3)n2)cc1	436767798	ILVAAPOMXIMMGC-UHFFFAOYSA-N	321.380	3.705	0	50	DHAA	
CC(C)SCCNC(=O)N(C)Cc1cccc2cnccc12	534648653	XTAYVMWAQCEZAQ-UHFFFAOYSA-N	317.458	3.518	0	50	DHAA	
O=C(c1cccc(Nc2nccs2)c1)N1CC[C@H](C2CC2)C1	935157927	MWSHOZHNDNZYCA-AWEZNQCLSA-N	313.426	3.759	0	50	DHAA	
Cc1cc(CN[C@H](C)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)oc1C	952991187	ZVPOOSJZPKCWKQ-CRZSILMSSA-N	303.446	3.706	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2C[C@@H]2C2CCCCC2)[nH]c1C	952992398	LYBNIBAEBAGJPN-ZACQAIPSSA-N	315.461	3.906	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(F)cc3Cl)C[C@@H]21	1704358662	QJSNZYTZXMVXBP-ISTRZQFTSA-N	311.828	3.852	0	50	DHAA	
CCSCc1nnc2sc(-c3ccc(C)c(C)c3)nn12	1772491362	FLRHTXZVHGBCFI-UHFFFAOYSA-N	304.444	3.723	0	50	DHAA	
Clc1cc(-c2cccnc2)ccc1OC[C@H]1C[N@]1CC1CC1	1875382392	ZLIVIJUWGMEVPR-IERDGZPVSA-N	314.816	3.875	0	50	DHAA	
c1ccc(-c2cc(CN3CCCc4ccccc4C3)on2)nc1	2100540469	JLUCRQSMUCWPSL-UHFFFAOYSA-N	305.381	3.685	0	50	DHAA	
Cn1nc(CSc2nnc(C3CCCCC3)o2)cc1Cl	2325758694	HXYWFAMALPLVGO-UHFFFAOYSA-N	312.826	3.797	0	50	DHAA	
C[C@@H](NC(=O)N1CCc2cc(F)ccc21)c1cccc(F)c1	2325828527	JVXFRZNAZXVQNI-LLVKDONJSA-N	302.324	3.798	0	50	DHAA	
CC[C@H](NCC(=O)N(C)Cc1ccccc1C)C1CCCCC1	2325841670	COQQZARDFBJODM-IBGZPJMESA-N	316.489	3.902	0	50	DHAA	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@H](C)Cc1cnn(C)c1	2325865522	GKOZGUJPTACLAF-ABFRBSLYSA-N	306.450	3.603	0	50	DHAA	
CCOc1ccccc1NC(=O)COc1ccccc1Cl	94321	KUDQOWYAPGNOBS-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
O=C1c2ccccc2-c2ccc(I)cc21	133555	VRRWYZJLVCUFPU-UHFFFAOYSA-N	306.102	3.503	0	50	DHAA	
O=C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1	156912	AMWDMRLGMSQZTK-UHFFFAOYSA-N	321.376	3.600	0	50	DHAA	in-vitro
O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@@H]1CCCO1	367909	ZUBWLIBXNDBLPV-INIZCTEOSA-N	308.337	3.612	0	50	DHAA	
CCOc1ccc2nc(NC(=O)Cc3ccccc3)sc2c1	444697	GKJDCXUYKPMHMZ-UHFFFAOYSA-N	312.394	3.876	0	50	DHAA	
Cc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1	1116508	SHLQGDXOAPBXFJ-UHFFFAOYSA-N	309.818	3.615	0	50	DHAA	
Cc1ccc(C(=O)c2cnn(-c3cccc(Cl)c3)c2N)cc1	2522158	SHZVYROBEDHIPL-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
CC[C@H](C)NCCOc1c(C)cc(C)cc1Br	2821921	OEGPLRGIOAKCIY-LBPRGKRZSA-N	300.240	3.833	0	50	DHAA	
O=C1C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21	2840849	MQLJTIABYOARDB-UHFFFAOYSA-N	306.148	3.723	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1nnc(-c2ccncc2)s1	5773069	LPAFFFYBTLGTBW-UHFFFAOYSA-N	324.409	3.562	0	50	DHAA	
COc1cccc(CCCNC(=O)c2ccccc2Cl)c1	10542404	IPAWGQMZXOVCFG-UHFFFAOYSA-N	303.789	3.711	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1	12138722	PMPBNOYNGUPXQQ-UHFFFAOYSA-N	303.406	3.879	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)cc1	14401629	WTEJTGYROIHHFV-UHFFFAOYSA-N	310.397	3.938	0	50	DHAA	
CC(C)CCOC(=O)c1nc(Cl)c(Cl)c(N)c1Cl	19877733	VAMYUNCZNLTCDR-UHFFFAOYSA-N	311.596	3.827	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Cc2c(F)cccc2Cl)no1	21718766	YLLDYPGNLFRBHJ-OAHLLOKOSA-N	322.767	3.682	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2ccccc2F)no1	21719010	WXRHVMGDVZNODN-HNNXBMFYSA-N	302.349	3.914	0	50	DHAA	
Cc1ccccc1NC(=O)c1ccc(Oc2ncccn2)cc1	72441655	UVMAPJIBKMTPJR-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
c1ccc(C(c2ccccc2)c2nc(-c3cccnn3)no2)cc1	82119954	XEYLNPKWCNJMKW-UHFFFAOYSA-N	314.348	3.707	0	50	DHAA	
CN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1	95507166	YTQOACOYHLFCQR-ZDUSSCGKSA-N	316.323	3.738	0	50	DHAA	
Cc1ccc(C(C)(C)CN(C)C(=O)c2ccc(CN)cc2)cc1	170046775	UXQHDZXJJFSRHY-UHFFFAOYSA-N	310.441	3.504	0	50	DHAA	
CC(C)c1nccn1Cc1nc(-c2cc(F)c(F)c(F)c2)no1	182791451	PGOJMNBPVGNYSU-UHFFFAOYSA-N	322.290	3.522	0	50	DHAA	
CS[C@H](C)CCN1CCC(c2nc3ccccc3[nH]2)CC1	215866850	NANSTQJJFYBXEK-CYBMUJFWSA-N	303.475	3.884	0	50	DHAA	
COc1cnc(NC(=O)N[C@H](C)c2cccc(Cl)c2)s1	225850478	TYWMTRDMKKEKTR-MRVPVSSYSA-N	311.794	3.688	0	50	DHAA	
CCN(C(=O)C[C@@H](N)c1ccccc1)[C@@H](C)c1ccc(F)cc1	237023104	LUBWLVYBEBRMMY-KBXCAEBGSA-N	314.404	3.825	0	50	DHAA	
Cc1ccc(CCCC(=O)N2CCCC[C@@H]2CCC(=O)O)s1	237691277	MTQWJEFXOSHDAH-CQSZACIVSA-N	323.458	3.625	0	50	DHAA	
CCC(CC)(CNC(=O)c1coc2cc(C)c(C)cc12)C(=O)O	263061135	MVTDVYXFHGSKKF-UHFFFAOYSA-N	317.385	3.670	0	50	DHAA	
CC1(C)CCc2ccccc2[C@H](NC(=O)CCc2cncnc2)C1	293176014	NQFJFKNCYHFODR-GOSISDBHSA-N	323.440	3.629	0	50	DHAA	
c1ccc([C@H]2OCC[C@@H]2c2nnc([C@@H]3CCCCO3)o2)cc1	299752238	SYQNOQAXXQSMRQ-SOUVJXGZSA-N	300.358	3.556	0	50	DHAA	
CC[C@H](NC(=O)c1cc(C)c(OC)c(C)c1)c1ccc(C)cn1	299781210	QWAKBABWDKCGBZ-INIZCTEOSA-N	312.413	3.897	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2CN(C)C(=O)c1cc(Cl)c[nH]1	328638472	WLGPDXMNWXHJJI-JTQLQIEISA-N	323.849	3.625	0	50	DHAA	
CCC[C@@H](NC(=O)c1cccc2c(C)c(C)[nH]c12)c1nccn1C	534646760	SDDCFKILJCJVQY-MRXNPFEDSA-N	324.428	3.789	0	50	DHAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1	584904405	FFPGULBUVWBTNK-RQUKQETFSA-N	314.517	3.928	0	50	DHAA	
O=C(c1ccccc1)C1CCN(c2ncc3ccccc3n2)CC1	1334648616	CUBYOMKKFCVGMW-UHFFFAOYSA-N	317.392	3.729	0	50	DHAA	
COc1ccccc1C(=O)Nc1onc(-c2ccccc2)c1C	1529111975	DJXNOVIZKTTZMY-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2cccc3cccnc23)c1C	1529158395	BKMMUBFIZDFTJJ-UHFFFAOYSA-N	308.385	3.710	0	50	DHAA	
c1cc(OC2CCOCC2)cc(-c2cnc3ccccc3n2)c1	1772809137	NGCPFSMXGSSSFS-UHFFFAOYSA-N	306.365	3.855	0	50	DHAA	
CSCc1nnc2sc(/C=C/c3ccc(Cl)cc3)nn12	1776111054	QWPXWALTLLZJTE-QPJJXVBHSA-N	322.846	3.873	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2)CCN1C(=O)c1nccnc1Cl	1875367176	WKZCPHGACJHADC-OCCSQVGLSA-N	315.804	3.538	0	50	DHAA	
O=C1C[C@H](c2ccccc2)Sc2nc(-c3ccccc3)nn21	67604	MYWSKLXKIPQBEE-CQSZACIVSA-N	307.378	3.822	0	50	DHAA	
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1	101578	SIPODWDZCYJAAW-UHFFFAOYSA-N	309.409	3.790	0	50	DHAA	biogenic
NC(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1	143006	PPAMIHKEQPESBW-UHFFFAOYSA-N	316.360	3.705	0	50	DHAA	
Clc1ccccc1-c1nnc(-c2ccc3c(c2)OCO3)o1	205006	KXGQBUMNCIRMHK-UHFFFAOYSA-N	300.701	3.786	0	50	DHAA	
Cc1cc(S(=O)(=O)N2CCCC[C@@H]2C)c(Cl)cc1Cl	452201	LCLKVONZSJXNNL-JTQLQIEISA-N	322.257	3.865	0	50	DHAA	
CCc1ccc(-n2nnc(C(=O)Nc3ccc(F)cc3)c2C)cc1	2713335	SQIZHWQYEHAXEC-UHFFFAOYSA-N	324.359	3.530	0	50	DHAA	
C[C@@]1(C(=O)Nc2nc3ccccc3s2)CC1(Cl)Cl	2772781	GTKGWZZHPKVQAB-NSHDSACASA-N	301.198	3.819	0	50	DHAA	
CCOC(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1	4090844	ISCGEVPPTQEWBV-UHFFFAOYSA-N	312.369	3.712	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1	4838702	ULHIQWDYKXTMLR-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
CC(C)Cc1nnc(SCC(=O)c2ccc(Cl)cc2)n1C	6701166	HLASPEPTXHYKTF-UHFFFAOYSA-N	323.849	3.642	0	50	DHAA	
CC(=O)[C@H]1CCCN(Cc2nc(-c3cccc(C)c3)oc2C)C1	12612507	RCQZPLPAFMRTES-KRWDZBQOSA-N	312.413	3.759	0	50	DHAA	
CC[C@@H](Oc1cc(C)ccc1Cl)C(=O)NCc1cccnc1	13326990	GWDBNFAMGMUMQP-OAHLLOKOSA-N	318.804	3.517	0	50	DHAA	
O=C(Nc1nnc(C(F)(F)F)s1)c1cccc2ccccc12	13746641	IJLJPEVAGSITEQ-UHFFFAOYSA-N	323.299	3.962	0	50	DHAA	
Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)o1	15010136	OSSIVBMZRQBUME-ZSOIEALJSA-N	317.341	3.964	0	50	DHAA	
CC1=C(CCN2CCN(C(C)C)[C@@H](CCO)C2)C(C)(C)CCC1	20363715	KFDIJWYEMTYRGK-SFHVURJKSA-N	322.537	3.680	0	50	DHAA	
COc1ccc(-c2ncnc3sc(C)c(C)c23)c(OC)c1	32577737	DBBKSSGWPWUGAI-UHFFFAOYSA-N	300.383	3.992	0	50	DHAA	
CC(C)[C@H](C)N(Cc1ccco1)C(=O)c1cnc2ccccn12	55325736	UGAYZYXEZQPSRH-AWEZNQCLSA-N	311.385	3.614	0	50	DHAA	
Cc1cnn([C@H](C)C2CC2)c1NC(=O)CCc1ccc(F)cc1	55342667	OIBUFAJWRJJZPP-CYBMUJFWSA-N	315.392	3.873	0	50	DHAA	
Fc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1F	55543987	YCUPBGKYWDWSNZ-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CCCCc1ccc(-n2cc(CN(C)Cc3ccn[nH]3)cn2)cc1	67724841	QFLYPRJWRFMTKA-UHFFFAOYSA-N	323.444	3.570	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1ccc([C@H]2CCCCO2)o1	72412457	YFHMBOIGOQTBEA-OAHLLOKOSA-N	320.458	3.961	0	50	DHAA	
Cc1nc(CC(=O)N2CCCCC[C@@H]2c2ccco2)cs1	76509170	HFYAEBWYTOQUQR-CQSZACIVSA-N	304.415	3.731	0	50	DHAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CCC[C@@H]1c1ccccn1	91321229	PGHKAVXAEZBTRV-QGZVFWFLSA-N	324.428	3.830	0	50	DHAA	
O=C(CC[C@@H]1CCCO1)Nc1nc2cc(Cl)ccc2s1	121159507	MHBICFDNELVNME-JTQLQIEISA-N	310.806	3.847	0	50	DHAA	
O=C(CNc1c(F)cccc1Cl)Nc1ccc(F)c(F)c1	170594384	GOTZYEABZMIJAF-UHFFFAOYSA-N	314.694	3.808	0	50	DHAA	
c1ccc(OC2CCCC2)c(NCc2cn3cccnc3n2)c1	176439873	CNALQKSXWGWCOR-UHFFFAOYSA-N	308.385	3.663	0	50	DHAA	
O=C(Nc1ccc2scnc2c1)c1ccncc1C(F)(F)F	193073430	FCAMATUNMYQZTF-UHFFFAOYSA-N	323.299	3.962	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1ccc(COC)s1	215104042	QIMUYGCQFLLSSV-CQSZACIVSA-N	304.415	3.513	0	50	DHAA	
C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)C(=O)c1ccc(CN)o1	237547459	WITIWHTWCLSDHD-RYUDHWBXSA-N	320.820	3.656	0	50	DHAA	
O[C@H]1C[C@@H]([C@H](Nc2ncnc3sccc23)c2cccs2)C1	252571281	XREQOLVXSHCSQF-CWSCBRNRSA-N	317.439	3.677	0	50	DHAA	
CCc1ccc([C@H]2CCN(Cc3cccc(C(=O)O)c3)C2)cc1	263415022	MWNYWVWFMOCWNK-IBGZPJMESA-N	309.409	3.937	0	50	DHAA	
FC(F)(F)c1cnc(N2CCO[C@H](c3cccs3)C2)s1	276851747	XUCVABAVWGXAMQ-QMMMGPOBSA-N	320.361	3.801	0	50	DHAA	
Cc1cccn2c(CNC[C@H]3CCO[C@@H]3c3ccccc3)cnc12	328630252	PQZIZFMWPQEFPU-IEBWSBKVSA-N	321.424	3.510	0	50	DHAA	
Nc1ccnc(-c2cccc(C(=O)N3C[C@H]4CCC[C@H](C4)C3)c2)c1	426657108	ZFTKJRLVGQGOAF-GASCZTMLSA-N	321.424	3.593	0	50	DHAA	
C[C@@H]1CN(C(=O)C2(C(F)(F)F)CCC2)CCc2ccccc21	650768632	AZNMIZBYHYKOHT-GFCCVEGCSA-N	311.347	3.907	0	50	DHAA	
CN(C)C1(C)CCC(N[C@@H](c2ccccn2)C2CCC2)CC1	926796154	JAOZLDZEIZTVKE-CUYAVPTFSA-N	301.478	3.775	0	50	DHAA	
CC(C)c1ncc(CNCc2coc(-c3ccccc3)n2)cn1	952984166	IONOXKBHJZSEJO-UHFFFAOYSA-N	308.385	3.545	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)N[C@H](C)c2cccc3ccccc23)no1	1119970767	AAVJQUWRPXFSKS-VXGBXAGGSA-N	324.384	3.653	0	50	DHAA	
COc1cccc(C(=O)Oc2ccc(C)cc2Br)c1	149565	JSGJHMCCWJTMJG-UHFFFAOYSA-N	321.170	3.985	0	50	DHAA	
O=S(=O)(c1ccccc1)c1ccc(N2CCCCCC2)cc1	198324	UURYGQBHOAMMCP-UHFFFAOYSA-N	315.438	3.900	0	50	DHAA	
CCc1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1	302172	KMWUUXUFXWIORB-UHFFFAOYSA-N	319.360	3.837	0	50	DHAA	
Cc1ccc2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1	436986	LPVLSFKOPZRUBW-UHFFFAOYSA-N	312.350	3.586	0	50	DHAA	aggregator
O=C(NC1CCCCC1)c1cccc(Cn2cc(Cl)cn2)c1	2743093	VXPJSAPZHHABMS-UHFFFAOYSA-N	317.820	3.647	0	50	DHAA	
Cc1nc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc1C	2762893	PBADWZXKYPAGRS-UHFFFAOYSA-N	322.258	3.708	0	50	DHAA	
C[C@]1(C(=O)Nc2nc3ccccc3s2)CC1(Cl)Cl	2772782	GTKGWZZHPKVQAB-LLVKDONJSA-N	301.198	3.819	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)NCCCCc1ccccc1	2790547	LDQRRMKXMRDJIH-IBGZPJMESA-N	311.425	3.983	0	50	DHAA	
O=c1c2ccccc2ncn1CCCOc1ccc(Cl)cc1	2863141	RJXDPBPLISSRBN-UHFFFAOYSA-N	314.772	3.519	0	50	DHAA	
Cc1ccn2c(C(=O)c3ccc(Br)cc3)cnc2c1	4543151	YPGMOKCSLDJKJX-UHFFFAOYSA-N	315.170	3.636	0	50	DHAA	
Cc1cc(C)c(C)c(Cn2c(CNC=O)nc3ccccc32)c1C	4809881	AEYZMWXDICNSTN-UHFFFAOYSA-N	321.424	3.564	0	50	DHAA	
COc1cc(CN2CCCC[C@H]2C)cc(Br)c1O	4989160	XRBUOMBEQIQTJW-SNVBAGLBSA-N	314.223	3.538	0	50	DHAA	
COc1ccc(-n2c(CCc3ccccc3)n[nH]c2=S)cc1	5911019	CKVDIMZPHXNJCK-UHFFFAOYSA-N	311.410	3.724	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2)no1)C(=O)C1CCCCC1	6730078	RIUCCJZDLDPPLI-UHFFFAOYSA-N	313.401	3.665	0	50	DHAA	
CC(C)N1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)CC1	12382533	NWKJMNUISBBKIX-UHFFFAOYSA-N	315.244	3.596	0	50	DHAA	
CCc1ccc(OC[C@H](O)COc2ccc(Cl)cc2)cc1	28292821	ONFAEPPCKODLPC-HNNXBMFYSA-N	306.789	3.721	0	50	DHAA	
CC(C)CN(Cc1ccc(-n2cccn2)cc1)Cc1ccccn1	55088274	RPQMOUUDFPTDKO-UHFFFAOYSA-N	320.440	3.926	0	50	DHAA	
COCC(=O)N(Cc1ccc(F)cc1)[C@@H](C)c1ccccc1	55108487	OPZWRLLWCSJXTJ-AWEZNQCLSA-N	301.361	3.562	0	50	DHAA	
C[C@@H](C(=O)c1ccccc1)N1CCC(Oc2ccccc2)CC1	96027145	IYJBRVDBTXYFEA-INIZCTEOSA-N	309.409	3.801	0	50	DHAA	
CSCCCNC(=O)Nc1ccc2nc(C(C)C)[nH]c2c1	96132479	WNYDQLIMAUVEPF-UHFFFAOYSA-N	306.435	3.561	0	50	DHAA	
O=C(CCCc1cccs1)N1CCCC[C@H]1c1ncc[nH]1	120701323	UMDPDZXCXUJYKF-AWEZNQCLSA-N	303.431	3.548	0	50	DHAA	
CC(C)CNc1nnc(SCc2cccc(Cl)n2)s1	173686670	IVDRQTVDIFITTP-UHFFFAOYSA-N	314.867	3.947	0	50	DHAA	
Cc1nnc([C@H](C)Nc2cc(C)n(-c3ccccc3Cl)n2)o1	188620699	DRWLPPWBXDLVEX-JTQLQIEISA-N	317.780	3.699	0	50	DHAA	
CCc1nc(Cc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)cs1	190362501	ZPKVRFMWRICBDS-FZMZJTMJSA-N	321.446	3.598	0	50	DHAA	
Cc1c(NC(=O)c2ccc(Cl)cn2)cnn1C1CCCC1	192711139	DIIHJTVHLCCERS-UHFFFAOYSA-N	304.781	3.607	0	50	DHAA	
CCc1c(C)sc2nc(-c3nc4ccccc4o3)[nH]c(=O)c12	225517579	SDADDDXNCJWQKF-UHFFFAOYSA-N	311.366	3.664	0	50	DHAA	
CCC[C@H]1C[C@H]1NC(=O)CCc1ccc(OC(F)(F)F)cc1	253432282	YGEJMWQYOBRISW-GXTWGEPZSA-N	315.335	3.823	0	50	DHAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1	299739302	NCZUIKOAHMTTGZ-NVXWUHKLSA-N	308.425	3.553	0	50	DHAA	
CN1CC[C@@H](NC(=O)c2ccc(-c3ccc4occc4c3)cc2)C1	426715847	IXYMJTRAFAYFCR-GOSISDBHSA-N	320.392	3.534	0	50	DHAA	
O=C(Nc1ccc(Br)c2ccccc12)c1cocn1	678642576	YZEWXSHKKPWHIU-UHFFFAOYSA-N	317.142	3.843	0	50	DHAA	
C[C@@H](NCCCNc1ccccc1)c1cc(Br)no1	888098982	SAYAYIDPCDPOFF-LLVKDONJSA-N	324.222	3.590	0	50	DHAA	
CCCCC1(C(=O)N2CCC[C@@H](c3noc(C(C)C)n3)C2)CC1	931753929	SFWDSYNLAAWRNC-CQSZACIVSA-N	319.449	3.869	0	50	DHAA	
O=C1C[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CN1	1857720938	RDSDAMXQPUFNPM-AWEZNQCLSA-N	305.299	3.976	0	50	DHAA	
Cc1ccc(-c2noc([C@H]3C[C@H]4CCCCN4C3)n2)c(F)c1	1875274960	GVXYSDZVPOSOQJ-QWHCGFSZSA-N	301.365	3.526	0	50	DHAA	
Cc1nn(C(C)C)cc1-c1cnc2[nH]cc(C(=O)C3CC3)c2c1	2325758947	ZTLHKMRERZKVAO-UHFFFAOYSA-N	308.385	3.908	0	50	DHAA	
CC(=O)NCCc1c(C)n(Cc2ccccc2)c2ccccc12	34878	PLPGRZPOHWQLQL-UHFFFAOYSA-N	306.409	3.677	0	50	DHAA	
C[C@H](Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1	214223	RALQRWYQHVMNOT-OAHLLOKOSA-N	316.395	3.718	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(Br)o1	373821	LOCSWKRPYBLDBP-UHFFFAOYSA-N	310.147	3.693	0	50	DHAA	
O=C(CC1c2ccccc2Oc2ccccc21)NC[C@H]1CCCO1	382027	KICIBKATTKPDRH-CQSZACIVSA-N	323.392	3.610	0	50	DHAA	
O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCCCC1	382031	QQWTVRICHAMNEP-UHFFFAOYSA-N	314.429	3.832	0	50	DHAA	
O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2Cl)on1	815152	RLEQGNDXARVLLB-UHFFFAOYSA-N	314.728	3.953	0	50	DHAA	
CCC1(CC)Cc2ccccc2-c2nc3n(c(=O)c21)CCS3	1208580	TWYDZCDTEMKRRI-UHFFFAOYSA-N	312.438	3.630	0	50	DHAA	
O=C1CCCCN1c1ccc(Br)c(C(F)(F)F)c1	2524344	LTVWQJQBGMWUKJ-UHFFFAOYSA-N	322.124	3.985	0	50	DHAA	in-vitro
COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1OC	3093777	QWFZHMXCPAKOCU-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
C[C@H](Oc1ccc(F)cc1F)C(=O)Nc1cc(C(C)(C)C)on1	12380770	UUSXTXLHBIQUAV-VIFPVBQESA-N	324.327	3.656	0	50	DHAA	
CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(CC2CC2)C1	12437747	ADKCSFFEARWNQA-FQEVSTJZSA-N	315.457	3.593	0	50	DHAA	
O=C(NC[C@H]1CCCN(C2CCCCC2)C1)c1ccc(F)cc1	12458816	GEHXVKCRMFFFPT-OAHLLOKOSA-N	318.436	3.600	0	50	DHAA	
Cc1oc(-c2ccc(F)cc2F)nc1CN(C)C1CCOCC1	15062226	XZTJXUUPYVRQCF-UHFFFAOYSA-N	322.355	3.539	0	50	DHAA	
Cc1cc(C(=O)O)c2c(C)nn(-c3cccc(Cl)c3C)c2n1	20515559	AEUFPILQCBIRIS-UHFFFAOYSA-N	315.760	3.697	0	50	DHAA	
Cc1nc(CNc2nncc(-c3ccc(Cl)cc3)n2)cs1	20868292	FDLUDAZSFZMYDA-UHFFFAOYSA-N	317.805	3.569	0	50	DHAA	
CCN(CC)CCN(CC)Cc1ccccc1C(F)(F)F	22027664	BXJDZYHFMHNNAH-UHFFFAOYSA-N	302.384	3.869	0	50	DHAA	
Clc1cnc(OCCCCCN2CCSC2)c(Cl)c1	31600896	PWOFRZGNMNURPU-UHFFFAOYSA-N	321.273	3.944	0	50	DHAA	
Fc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1	55543091	DISCJXITPKNFOS-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)Cc1ccc(F)cc1	72446826	YRABHAOXSFLTRZ-SFHVURJKSA-N	313.372	3.571	0	50	DHAA	
Cc1ccc2nc(CNC[C@H]3C[C@H]4C=C[C@H]3C43CC3)[nH]c2c1C	102091156	YJOWQUKKMPWFLX-BZUAXINKSA-N	307.441	3.872	0	50	DHAA	
O=C(Nc1cnc(C2CC2)nc1)C1(Cc2ccccc2)CCC1	128206713	IIXAEDHGYHBQHT-UHFFFAOYSA-N	307.397	3.706	0	50	DHAA	
CN(Cc1cccc(Cl)c1)C(=O)[C@@H]1OCCc2ccccc21	136647544	GXZOMPIILWCKHL-QGZVFWFLSA-N	315.800	3.612	0	50	DHAA	
CCc1oc2ccccc2c1C(=O)N(C)C1CCC(CO)CC1	156516231	GXCYUUIQFDYBFY-UHFFFAOYSA-N	315.413	3.618	0	50	DHAA	
Clc1cccnc1OC1CCC(NCc2cccnc2)CC1	186514874	LLRHJYBJVRUERV-UHFFFAOYSA-N	317.820	3.610	0	50	DHAA	
CC(=O)Nc1ccc(CCN[C@@H]2CCCNc3ccccc32)cc1	192819009	KJWKZBWFMXECSF-HXUWFJFHSA-N	323.440	3.724	0	50	DHAA	
Cn1cc(CNc2ccc(Cl)c(F)c2)c(-c2ccncc2)n1	193642450	OCXPMLAMAKVROY-UHFFFAOYSA-N	316.767	3.887	0	50	DHAA	
C[C@@H](O)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1	205836882	KVWIGTRVURMRQS-SECBINFHSA-N	302.276	3.792	0	50	DHAA	
CC(C)[C@@H](c1ccccc1)N(C)C(=O)c1ccc(C(=O)O)s1	236709914	MUMQZGFPIDILGI-HNNXBMFYSA-N	317.410	3.916	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCCCC[C@@H]2c2ccncc2)cc1	262247947	CPEXSIUGQMLBDF-QGZVFWFLSA-N	324.380	3.537	0	50	DHAA	
CO[C@H](CNC(=O)c1c(C)coc1C)c1ccc(Cl)cc1	284452083	VTGOELSKIMFCAN-CQSZACIVSA-N	307.777	3.667	0	50	DHAA	
Cc1ccc(C(N)=O)cc1NC(=O)c1csc2ccccc12	343943193	BICDTMJFXJGGGE-UHFFFAOYSA-N	310.378	3.561	0	50	DHAA	
Cn1ccc2ccc(C(=O)N3CC[C@H](CC(F)(F)F)C3)cc21	632766753	XTUAKHYVQLBPEP-LLVKDONJSA-N	310.319	3.593	0	50	DHAA	
CC(C)Cc1nc(-c2ccc(CN(C)C)o2)n(C(C)(C)C)n1	821477590	MGSNCGNNNRIAQL-UHFFFAOYSA-N	304.438	3.553	0	50	DHAA	
C[C@@H]1Cc2cc(NC(=O)c3ccc4ncsc4c3)ccc2O1	822512846	LDMJAFWOPQNVCQ-SNVBAGLBSA-N	310.378	3.872	0	50	DHAA	
Cc1ccc([C@@H](NC(=O)C2CC=CC2)c2cccnc2)cc1C	827714719	MONWMNMFTHHXHR-LJQANCHMSA-N	306.409	3.870	0	50	DHAA	
CN(CC[C@H]1CCCCO1)Cc1ccc2cccc(F)c2n1	1506415904	DPVCJZMRYYJXGK-MRXNPFEDSA-N	302.393	3.765	0	50	DHAA	
COc1cccc([C@H]2CCN(C3Cc4ccccc4C3)C2)c1OC	1506423754	ZYWMWZYUEYWBMH-KRWDZBQOSA-N	323.436	3.661	0	50	DHAA	
CC[C@]12C[C@@H]1CN(C(=O)c1csc(Cc3ccccc3)n1)C2	1772818550	UJLIXHVOTYHVLM-RDTXWAMCSA-N	312.438	3.606	0	50	DHAA	
C=CC(=O)NCc1cnc(-c2ccc(C(F)(F)F)cc2)s1	1775999271	GQBQRIMAZUYAIH-UHFFFAOYSA-N	312.316	3.631	0	50	DHAA	
Cc1cc(C(=O)Nc2ccnc(O)c2)c2ccc(C)c(C)c2n1	1875250557	LUJNNFSOOHDPDN-UHFFFAOYSA-N	307.353	3.513	0	50	DHAA	
O=C(c1cnc2sccc2c1)N1CCC(c2ccncc2)CC1	1875269561	ZHZBHIUPLMOGCG-UHFFFAOYSA-N	323.421	3.711	0	50	DHAA	
C[C@@H]1C[C@@H]1n1nnnc1N1C[C@H](C(C)(C)C)Cc2ccccc21	1875407549	CHFCJMRGLVVIRY-XPKDYRNWSA-N	311.433	3.611	0	50	DHAA	
COc1cc(N=c2[nH]n(CC3CC3)c3ccccc23)cc(OC)c1	2100555613	ZBNFOFXWFYFANR-UHFFFAOYSA-N	323.396	3.629	0	50	DHAA	
CCCc1ccc(C(=O)N(CC)C2CCC(C(=O)O)CC2)cc1	2325757732	KIYCZCNTIUZMAV-UHFFFAOYSA-N	317.429	3.745	0	50	DHAA	
O=C(Nc1ccccc1-c1ccncc1)[C@H]1C[C@@H]2CC[C@H](C1)C2=O	2325799453	ZOIFQWBTWIBFKD-MUJYYYPQSA-N	320.392	3.692	0	50	DHAA	
CCCCc1nc(C(=O)Nc2cnn(CC(C)C)c2C)cs1	2325829297	FPCJUYSCTSJQOM-UHFFFAOYSA-N	320.462	3.899	0	50	DHAA	
Nc1nc(Nc2ccc(Br)cc2)nc2ccccc12	572956	CDQSYKJAGBXWIV-UHFFFAOYSA-N	315.174	3.718	0	50	DHAA	
CC(C)(C)NC(=O)CSCc1ccc(Br)cc1	1078358	NUGUPTNJCRIOMC-UHFFFAOYSA-N	316.264	3.597	0	50	DHAA	
O=C(NC(=O)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	2532674	PYRHGFGLYHKQFP-UHFFFAOYSA-N	309.152	3.955	0	50	DHAA	
CCCCN(CCCC)C(=O)c1cc2ccccc2oc1=O	2757243	QQIPGUHEYZSEEA-UHFFFAOYSA-N	301.386	3.835	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)c(C)c1	2853327	GFDJGAQHEJIYJP-UHFFFAOYSA-N	316.357	3.665	0	50	DHAA	
Nc1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1	19771940	DAYBLGHBUFHVPT-UHFFFAOYSA-N	316.158	3.748	0	50	DHAA	
CCCCc1nc(Cl)c(-c2nc3ccc(C(=O)O)cc3[nH]2)[nH]1	55211391	KQTHUUPMKODCPI-UHFFFAOYSA-N	318.764	3.647	0	50	DHAA	
COc1ccccc1CN1CCN(c2cc(C)ccc2C)CC1	55292041	HHASHPCZYZEYBQ-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCC1=NO[C@H](CNCc2cnc(-c3ccccc3C)s2)C1	65425204	JAUMMOKSRNCGFH-AWEZNQCLSA-N	315.442	3.763	0	50	DHAA	
CCOC(=O)Nc1ccc(-n2ccnc2-c2cccc(O)c2)cc1	72408369	YQPVRXUKBKLAPB-UHFFFAOYSA-N	323.352	3.813	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCCc2cnn(C)c2)C1	91468750	GWLDIIIFCCNWRW-LJQANCHMSA-N	317.477	3.728	0	50	DHAA	
CCCn1cc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)c(C)n1	91519164	CRTJEFKRIDGSIH-QGZVFWFLSA-N	315.392	3.718	0	50	DHAA	
Oc1cc(CNCCCC[C@H]2CCCO2)nc2c(F)cccc12	92038310	DKGXZQUCCHFKEC-AWEZNQCLSA-N	318.392	3.518	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1ccccc1-c1ncc[nH]1	97213199	SODOTYBFTVXJCU-KRWDZBQOSA-N	320.396	3.695	0	50	DHAA	
Cc1nc([C@@H](C)N2CCN(C)CC2)oc1-c1ccc(Cl)cc1	155494074	JPOTTXXPUJPLIN-CYBMUJFWSA-N	319.836	3.612	0	50	DHAA	
CCc1cc(=O)n(Cc2ccc(C)cc2)c(-c2cccc(F)c2)n1	169752743	TYWFOMHMCXWROM-UHFFFAOYSA-N	322.383	3.969	0	50	DHAA	
O=C(Cc1cccs1)N[C@H]1CCCc2c1[nH]c1ccccc21	170622105	HMZZEHZJTMVMQY-INIZCTEOSA-N	310.422	3.966	0	50	DHAA	
Cc1nc(CC(=O)N2CCCC[C@H]2c2nccs2)c(C)s1	178033182	JCCHFTQFNUOVMB-ZDUSSCGKSA-N	321.471	3.513	0	50	DHAA	
CCS(=O)(=O)c1ccccc1NCc1cc2ccccc2[nH]1	195576128	ROMUNCUQYWEDBE-UHFFFAOYSA-N	314.410	3.574	0	50	DHAA	
C[Si](C)(C)c1cc(Br)cc(Br)c1	195791983	SZQQTWLBYAKIOT-UHFFFAOYSA-N	308.089	3.757	0	50	DHAA	in-vitro
Cc1ccc2oc(CN3CCC[C@@H](c4ncn[nH]4)C3)c(C)c2c1	216146832	NSXVJKFYEFIKHC-CQSZACIVSA-N	310.401	3.547	0	50	DHAA	
Fc1cc2ncc(N3CCS[C@@H]4CCCC[C@H]43)nc2cc1F	230224547	MRAPTVLXZKHGSD-HUUCEWRRSA-N	321.396	3.772	0	50	DHAA	
C[C@H](c1ccc(-c2cc(CO)ncc2F)cc1)N1CCCCC1	426473524	KDHWDKPWKBWJEW-CQSZACIVSA-N	314.404	3.927	0	50	DHAA	
C[C@@H]1C[C@@H](C(=O)N2CCC[C@H]2c2ccncn2)CC(C)(C)C1	888100463	PWARERRSRAGGMZ-FMKPAKJESA-N	301.434	3.603	0	50	DHAA	
CCc1cc(C(=O)N2CC(C)(C)[C@H]2c2ccccc2)cc(O)n1	952888061	LMJLJLVBHXJKPA-QGZVFWFLSA-N	310.397	3.573	0	50	DHAA	
CCn1ncnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1C(C)C	952979810	ORVPGCDFWGNHBI-IBGZPJMESA-N	323.444	3.535	0	50	DHAA	
CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)Cc1ccccc1O	1506402126	ISTSMWOIVIHKGM-NRFANRHFSA-N	323.436	3.761	0	50	DHAA	
Cc1cnc(COc2cccc3c2[C@H](O)CC(C)(C)O3)s1	1615566539	NZTXLZZBNZAYQN-LLVKDONJSA-N	305.399	3.625	0	50	DHAA	
Cc1cc(C2OCCO2)c(C)cc1CNCc1occc1C	1616039626	SAYCJOVDZKOALS-UHFFFAOYSA-N	301.386	3.540	0	50	DHAA	
CO[C@H]1C[C@@H](CC(=O)OCc2cncc(-c3ccsc3)c2)C1	2325790915	WIUDIBTWEGQYIX-DRQUAOQDSA-N	317.410	3.668	0	50	DHAA	
Cc1ccccc1NC(=O)CSc1nnc(C)c2ccccc12	45627	KQXCKRBGQOOWOV-UHFFFAOYSA-N	323.421	3.977	0	50	DHAA	
COc1ccc(Oc2c(C)oc3cc(OC)ccc3c2=O)cc1	464834	KUXCGFRJSYXULW-UHFFFAOYSA-N	312.321	3.911	0	50	DHAA	biogenic
COCCSc1ccccc1C(=O)Nc1ccc(Cl)cn1	2153574	YRHXYZPJMZPLHW-UHFFFAOYSA-N	322.817	3.726	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)c1cc(C2CC2)on1	2465703	MJUOLKSJNVKVDP-UHFFFAOYSA-N	307.147	3.567	0	50	DHAA	
CCCCNCCOc1ccc(Cl)cc1Br	3461175	ZNPWRGMWZLUQRF-UHFFFAOYSA-N	306.631	3.871	0	50	DHAA	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3818826	CQOQDQWUFQDJMK-SSTWWWIQSA-N	302.414	3.618	0	50	DHAA	endogenous,investigational
CCCCCC[C@H](O)CCc1nnc(S)n1-c1ccccc1	5694826	IXNCBIPRKHKNAH-HNNXBMFYSA-N	319.474	3.820	0	50	DHAA	
CCc1cc2c(=O)n(Cc3ccc(F)cc3)c(=S)[nH]c2s1	6564803	NKCVDYKJOHRCFK-UHFFFAOYSA-N	320.414	3.870	0	50	DHAA	
CC[C@H](C)[C@@H](CN1CCCC1)N(C)C(=O)OCc1ccccc1	8326906	FMEQBXKNQUWRIY-FUHWJXTLSA-N	318.461	3.766	0	50	DHAA	
Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C	19782487	OIARXNUDEFZOLK-UHFFFAOYSA-N	324.453	3.635	0	50	DHAA	
COc1ccccc1CN(Cc1cc(C(C)(C)C)[nH]n1)C1CC1	55198972	VNBRLWMHTSTQLZ-UHFFFAOYSA-N	313.445	3.880	0	50	DHAA	
CN(C)Cc1ccc([C@H]2CCCCN2C(=O)c2ccoc2)cc1	77320887	PHTSPYXJOAASHJ-GOSISDBHSA-N	312.413	3.709	0	50	DHAA	
CCCc1cc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)no1	82096156	OOTQACNSKQNANU-VIFPVBQESA-N	307.419	3.534	0	50	DHAA	
O=C(NCC[C@@H]1CCCNC1)c1sc2ccccc2c1Cl	152631878	ORDLIXAKSQEMFD-NSHDSACASA-N	322.861	3.674	0	50	DHAA	
Cc1ccc(N(C)Cc2cc(-c3cnn(C)c3C)no2)c(C)c1	184463083	MMZNRFSMKXHXJM-UHFFFAOYSA-N	310.401	3.637	0	50	DHAA	
COc1cc(Cl)c(CN2CCC(F)(F)CC2)cc1OC	215559661	JBWUUIZDOIZLGX-UHFFFAOYSA-N	305.752	3.588	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@@H](c1ccc(C(=O)O)cc1)N2	222353613	YDXXSZYRMKTPCP-BMGDILEWSA-N	309.365	3.938	0	50	DHAA	
CSc1ccc(CN(Cc2nnc(C3CC3)o2)C2CC2)cc1	243932728	BYRSHFOFEVXRPJ-UHFFFAOYSA-N	315.442	3.834	0	50	DHAA	
NC[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1C[C@@H]1c1cccc2ccccc12	246522628	RKIUBSVVHJSBES-LDTOTXGLSA-N	322.452	3.577	0	50	DHAA	
O=C(O)c1ccc(CN[C@H]2CC[C@H](Cc3ccccc3)C2)cc1	263392248	FPXVDRPGIWGDFG-MJGOQNOKSA-N	309.409	3.886	0	50	DHAA	
CCO[C@@H](C)c1noc(CN2CCC(C)(CC(C)C)CC2)n1	343991031	KWTXTRGOANCJTQ-AWEZNQCLSA-N	309.454	3.815	0	50	DHAA	
CCO[C@@H](C)c1ccc(-c2nc(SC)ncc2C(=O)O)cc1	534584190	HKXKGVYZYJUWLB-JTQLQIEISA-N	318.398	3.661	0	50	DHAA	
C[C@@H](C(=O)Nc1ccc(Nc2ncccn2)cc1)c1ccco1	683504954	XHBAJNFVTOBWLO-GFCCVEGCSA-N	308.341	3.555	0	50	DHAA	
COCCN(Cc1ccc(OC)c(F)c1)Cc1ccc(C)s1	824405502	RZBQQLFGACSNCS-UHFFFAOYSA-N	323.433	3.853	0	50	DHAA	
C[C@H](c1noc(-c2ccc(P(C)(C)=O)cc2)n1)c1ccco1	904111016	LVOMJZJOXOLLIT-NSHDSACASA-N	316.297	3.729	0	50	DHAA	
CCOc1ccc(C)cc1S(=O)(=O)Nc1cc(C)ccc1C	1191780665	RZSXABIZHQPFMG-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
CN1CCN(Cc2cc(Cl)cs2)[C@@H](Cc2ccccc2)C1	1474614334	RGTGWRWDXCYYAG-INIZCTEOSA-N	320.889	3.760	0	50	DHAA	
Cc1nnc(CN2CCCC[C@H]2CCc2cccs2)s1	1506395383	HDZROHVXOYPYIJ-ZDUSSCGKSA-N	307.488	3.895	0	50	DHAA	
CCC(C)(CC)c1noc([C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1	1616036027	DLZVYQRGSDKKNL-CYBMUJFWSA-N	321.465	3.899	0	50	DHAA	
CC[C@H]1C[C@@H](O)CCN1C(=O)c1cccc2c(Cl)cccc12	1772706605	GIAJLXNANRKMEC-STQMWFEESA-N	317.816	3.869	0	50	DHAA	
CSCc1nnc2sc(-c3cccc4ccccc34)nn12	1775972356	ZDGZYYUNRJWQND-UHFFFAOYSA-N	312.423	3.869	0	50	DHAA	
Cc1ccccc1-c1ccc(CN2C[C@H]3C[C@H](O)C[C@H]3C2)cc1	1800416083	UWMWWLGCEQLHER-PMOLBWCYSA-N	307.437	3.865	0	50	DHAA	
COc1ccc(-c2nccn2CC[C@H]2CCCOC2)c(C)c1C	1857677350	XKUXRRJVKTVWJB-MRXNPFEDSA-N	314.429	3.992	0	50	DHAA	
OC[C@@H](c1ccc(F)cc1)n1ccnc1-c1cccc(F)c1F	1857731041	IPDQUUSMROWFOU-HNNXBMFYSA-N	318.298	3.549	0	50	DHAA	
OC[C@H]1CC[C@H](Cn2ccnc2-c2cccc3[nH]ccc23)CC1	1857732100	BUHVZGZOYHLRRK-SHTZXODSSA-N	309.413	3.830	0	50	DHAA	
c1ccc(N=c2nc(-c3ccc(-c4ccncc4)o3)o[nH]2)cc1	1875260534	OIBCASKFHXCNDM-UHFFFAOYSA-N	304.309	3.557	0	50	DHAA	
C[C@H](CC(=O)N[C@H](C)[C@H](N)c1ccccc1)c1ccc(F)cc1	1875307189	WRVBDPPPACQASC-LPMFXHHGSA-N	314.404	3.524	0	50	DHAA	
CN1CCC(=O)N(Cc2ccc(C3CCCCC3)cc2)C1=O	2325864601	SYZIGMPLZAUVKR-UHFFFAOYSA-N	300.402	3.518	0	50	DHAA	
O=C1N/C(=C/c2cccc(F)c2)C(=O)N1c1cccc(Cl)c1	202353	RGSGEXAKIWXUGC-RIYZIHGNSA-N	316.719	3.576	0	50	DHAA	
COc1ccc([C@@H]2S[C@@H](C)C(=O)N2Cc2ccccc2)cc1	248575	YNFSHAWIKOYAHW-UGSOOPFHSA-N	313.422	3.858	0	50	DHAA	
Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCC4)cc1	258978	IGRVXTUFZFTEFT-UHFFFAOYSA-N	314.435	3.907	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)COc1cccc(C)c1C	309177	IATGGOSVFXDYJF-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
c1ccc(CN2CCC(N[C@H]3CCc4ccccc4C3)CC2)cc1	2498528	HNKFXVGCCISYNN-QFIPXVFZSA-N	320.480	3.798	0	50	DHAA	
COc1ccc(CNC(=O)Nc2cccc(Cl)c2C)cc1	2853212	JTBSYZKKCZMLLR-UHFFFAOYSA-N	304.777	3.979	0	50	DHAA	
Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cccc(C(F)(F)F)c1	3064290	MAHDJSVPOKRTDT-UHFFFAOYSA-N	319.282	3.743	0	50	DHAA	
COc1cnc(SCc2c(Cl)cccc2Cl)nc1O	4023639	IPTDFWMDQPMJGQ-UHFFFAOYSA-N	317.197	3.790	0	50	DHAA	
COc1ccc(Br)cc1CN1C[C@@H](C)C[C@@H](C)C1	4989251	FZIRFTYTVDUSAZ-TXEJJXNPSA-N	312.251	3.936	0	50	DHAA	
C[C@@H](NC[C@H](O)COc1ccc2ccccc2c1)c1ccccc1	5559756	OMMABXQBKXLFFT-UZLBHIALSA-N	321.420	3.930	0	50	DHAA	
CC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Cl)cc1	6819865	PLGRSARZIHYDFI-HZMBPMFUSA-N	321.804	3.559	0	50	DHAA	
C[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nccs1	8391723	QYTFIZNOABWVOM-MRVPVSSYSA-N	321.452	3.872	0	50	DHAA	
C/C=C(\C)CN(C)CC1CCN(CCc2ccccc2F)CC1	11838358	QTBFUVMIIAIRDQ-HAVNEIBRSA-N	318.480	3.978	0	50	DHAA	
Cc1ccc(C)c([C@H](C)NC(=O)c2ccc3c(c2)OCCO3)c1	16605116	UGOCEOXZFHNEFQ-AWEZNQCLSA-N	311.381	3.566	0	50	DHAA	
CCc1[nH]c([C@@H]2CC(=O)N(CC(C)C)C2)nc1-c1ccccc1	23369433	NHJUIKJDKRNFOS-OAHLLOKOSA-N	311.429	3.611	0	50	DHAA	
Cc1ncsc1CCCNCC[C@@H](C)CCCC(C)(C)O	32603544	RKVGMMBSQOTYKD-AWEZNQCLSA-N	312.523	3.941	0	50	DHAA	
Clc1ccccc1-c1ccc(CNCCCn2ccnc2)o1	35268967	LNNCOZNPHKPCTK-UHFFFAOYSA-N	315.804	3.976	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)NC2CCCCC2)on1	35511453	WIDSJANRBOQOPA-HNNXBMFYSA-N	305.422	3.977	0	50	DHAA	
CCC(CC)N(CCc1ccccc1)C(=O)c1cn(C)nc1C	55413416	LJKXOZJABBTURH-UHFFFAOYSA-N	313.445	3.602	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)Cc1ccc(C(C)C)cc1	67541905	HMWILRHXMFWLTN-OAHLLOKOSA-N	313.445	3.912	0	50	DHAA	
CC(C)(C)c1ncc2c(n1)CN(C(=O)CCC1CCCC1)C2	71315666	CXPKYQJCPUGJFB-UHFFFAOYSA-N	301.434	3.587	0	50	DHAA	
CC[C@H]1CN(Cc2c(Cl)cncc2Cl)CCN1C(C)C	72133159	QDJBRQSMDNVPSE-LBPRGKRZSA-N	316.276	3.693	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1ccc(Oc2ncccn2)cc1	72437124	UDLGCCLMVXFCQN-HNNXBMFYSA-N	311.385	3.674	0	50	DHAA	
COc1ccc(CN2CCCC[C@H]2CCN(C)C)cc1Cl	72463494	HKTCCWBKVGKKEO-HNNXBMFYSA-N	310.869	3.655	0	50	DHAA	
C[C@@H](Cc1cnccn1)N(C)Cc1nc(-c2ccccc2)cs1	97402346	QIHKIERZJWGXIB-AWEZNQCLSA-N	324.453	3.663	0	50	DHAA	
Cc1cc(CN2CCC(Cn3ccnc3C)CC2)ccc1F	97698743	XDWLPUFTUGZILO-UHFFFAOYSA-N	301.409	3.551	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccccc1C(=O)NCC1(C2CC2)CC1	164474761	HWOQWEFYXXUMFL-UHFFFAOYSA-N	314.429	3.591	0	50	DHAA	
Cc1cc(CNC2(c3ccc(Br)cc3)CCC2)on1	170643600	VFEAGAHYTSNOIZ-UHFFFAOYSA-N	321.218	3.915	0	50	DHAA	
CCn1cc(CCOc2ccc(-c3csc(C)n3)cc2)cn1	253430815	SIJMXUPEHOQBJU-UHFFFAOYSA-N	313.426	3.956	0	50	DHAA	
C[C@@H](c1ccncc1)N(C)C(=O)Cc1cccc2ccccc12	342473677	OLKHUOBTTPHHTO-HNNXBMFYSA-N	304.393	3.997	0	50	DHAA	
O=C(O)Cc1cccc(C(=O)N[C@H](c2ccccc2)C2CCC2)c1	653642091	BMAKSGFMBQDTSB-LJQANCHMSA-N	323.392	3.585	0	50	DHAA	
CCCC[C@@H](CC)CN1CC[C@@H](c2ncc(C(=O)O)s2)C1	903927835	NFNACYNSNYXZSH-CHWSQXEVSA-N	310.463	3.847	0	50	DHAA	
CCCn1nc([C@H]2CCOC2)nc1-c1scc2c1CCCC2	1857674726	VSCIUTIFUAYDEW-LBPRGKRZSA-N	317.458	3.799	0	50	DHAA	
CC(C)c1csc(-c2nccn2[C@@H]2CCCN3CCC[C@H]23)n1	1857703673	VUBRSKBGCTUBNG-HUUCEWRRSA-N	316.474	3.929	0	50	DHAA	
COc1cc(Cl)c(Cl)cc1C(=O)NC[C@@H]1CC[C@@H]2C[C@@H]12	1875341545	XLSGIBMVJLKXFO-KXUCPTDWSA-N	314.212	3.778	0	50	DHAA	
Cc1ccoc1CN(C)C(=O)c1ccc(-c2ccncc2)cc1	2325840090	OQBJHVNSVSDLSO-UHFFFAOYSA-N	306.365	3.922	0	50	DHAA	
Cc1cccc2c(N3CCC(Cc4cc[nH]n4)CC3)ccnc12	2325859282	UIGLTTCNIOGGDT-UHFFFAOYSA-N	306.413	3.725	0	50	DHAA	
Brc1ccc(-c2nc(-c3cccnc3)no2)cc1	42402	XUPAJANSNLOSFH-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
CCc1cc(=O)oc2cc(COc3ccc(OC)cc3)ccc12	403710	UUXWBHHDIJPOIS-UHFFFAOYSA-N	310.349	3.943	0	50	DHAA	
C[C@@]1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl	2876681	JNTGQMZVYRQNPW-LBPRGKRZSA-N	306.620	3.583	0	50	DHAA	
CCn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21	3909077	RRHXLXOQIMMHQH-AWEZNQCLSA-N	305.381	3.577	0	50	DHAA	
Cc1ccc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)cc1C	4315609	YSUZRJKJXCQWRU-UHFFFAOYSA-N	324.359	3.584	0	50	DHAA	
O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(Cl)c1	4619776	AEKIYEKQTTZKLR-UHFFFAOYSA-N	317.801	3.947	0	50	DHAA	
COc1ccccc1NC1CCN(Cc2ccccc2F)CC1	4747566	PEVODJDIKNUYIP-UHFFFAOYSA-N	314.404	3.911	0	50	DHAA	
CSc1c(C)cccc1OCC(=O)NCc1ccc(C)cc1	4843047	SUCPNWOYIQNQMV-UHFFFAOYSA-N	315.438	3.721	0	50	DHAA	
O=c1cc(-c2ccccc2)c2cc(Br)ccc2[nH]1	9309952	REZOFVAFTZRSTI-UHFFFAOYSA-N	300.155	3.958	0	50	DHAA	
CC[C@H]1CCCCN1CCCNC(=O)c1ccccc1Cl	10543011	MKKHVRSSWZNVME-AWEZNQCLSA-N	308.853	3.724	0	50	DHAA	
CSCCC(=O)N1CCC[C@@H](CCc2cccc(F)c2)C1	12580621	LROATAIELONTON-HNNXBMFYSA-N	309.450	3.750	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1ccc(Br)c(C)c1	13325684	HERIULHUPXLUSG-UHFFFAOYSA-N	323.190	3.869	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1	13327065	PWIXYBBTCYMDIX-UHFFFAOYSA-N	322.364	3.976	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)N2[C@@H](C)CCC[C@H]2C)cc1	17777826	QLXAIJIMTJGEDE-BETUJISGSA-N	304.390	3.658	0	50	DHAA	
CC(=O)c1cc(CC(=O)NCc2ccc(Cl)s2)cs1	19113406	HLCXOCDNZIEMDD-UHFFFAOYSA-N	313.831	3.525	0	50	DHAA	
OC(CNCc1ccccc1)(c1ccccc1)c1ccccc1	19205300	JMFMVUJQIGHMRN-UHFFFAOYSA-N	303.405	3.712	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(Cc3c[nH]c(C)n3)C2)c1	55054567	BPBUTLFAKZAVMF-QGZVFWFLSA-N	313.445	3.572	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)Nc1ccc(C(C)=O)cc1	72159189	QZSDEEFHYNDNSJ-QGZVFWFLSA-N	318.417	3.702	0	50	DHAA	
O=C(Nc1ccncc1F)C1(c2ccc(Cl)cc2)CCC1	122829220	RTQJSULEMSGBDQ-UHFFFAOYSA-N	304.752	3.935	0	50	DHAA	
CC(C)c1ccccc1NC(=O)c1ncncc1Br	170618632	NNTBBZXLWWFWJS-UHFFFAOYSA-N	320.190	3.615	0	50	DHAA	
CN(CC(=O)Nc1ccc(SC(F)F)cc1)C1CCCC1	170619319	HVAIDZXGZSMRFW-UHFFFAOYSA-N	314.401	3.814	0	50	DHAA	
Clc1cccnc1OC1CCC(NCc2ccncc2)CC1	186513496	XLHZEJCAHYKAOK-UHFFFAOYSA-N	317.820	3.610	0	50	DHAA	
Cc1cc(-n2cccn2)ccc1CN(C)CCC[C@@H]1CCCO1	215291328	AIKNTMZMTJRKBV-LJQANCHMSA-N	313.445	3.572	0	50	DHAA	
C[C@@H](NC(=O)N1[C@H]2C=C(c3ccccc3)C[C@H]1CC2)c1cn[nH]c1	252481833	CTIQOXPARKZEBH-FSPWUOQZSA-N	322.412	3.501	0	50	DHAA	
O=C(Cc1ccc(Cl)s1)N1CCOCc2ccccc21	253395031	HORRAJZLVYDPBQ-UHFFFAOYSA-N	307.802	3.507	0	50	DHAA	
C[C@H]1C[C@H]1c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)o1	275648235	UDEQUDWQRAOWIN-WITVHBPWSA-N	312.413	3.808	0	50	DHAA	
CCN(CC(F)(F)F)C(=O)c1ccc(-c2ccncc2)cc1	426517584	MPWVUSOPUTWCDD-UHFFFAOYSA-N	308.303	3.773	0	50	DHAA	
Cc1cc(-c2ccc(C(=O)N(C)[C@H](C)CO)cc2)ccc1Cl	426649431	BMKMFQVHVLUZJN-CYBMUJFWSA-N	317.816	3.768	0	50	DHAA	
CCSCCNC(=O)N(Cc1ccc(SC)cc1)C1CC1	534637908	SRKUPRRSVVCCHG-UHFFFAOYSA-N	324.515	3.836	0	50	DHAA	
CCc1ccc(C2CCN(Cc3ncccc3C(=O)O)CC2)cc1	629376972	DIXLHSBGIVAECL-UHFFFAOYSA-N	324.424	3.722	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(-c2ccc([C@H]3C[C@@H](O)C3)cc2)cn1	904757120	FMUNRPPDWRIDKG-CALCHBBNSA-N	324.424	3.972	0	50	DHAA	
Cc1noc(NC(=O)c2[nH]c3ccc(Cl)cc3c2C)c1C	1875244105	MLSIWCZKABHBFH-UHFFFAOYSA-N	303.749	3.987	0	50	DHAA	
COc1ccnc(COC(=O)C[C@@H]2CC[C@H](C)[C@H](C)C2)c1OC	1875332924	RCDYLARENSTRKL-BFHYXJOUSA-N	321.417	3.604	0	50	DHAA	
C[C@H](NCc1c[nH]nc1-c1ccccc1)c1cccc2c1OCO2	2325856950	JRCSNFBVTVWJFT-ZDUSSCGKSA-N	321.380	3.656	0	50	DHAA	
Clc1ccc(CC2CN(Cc3n[nH]c4ccccc34)C2)cc1	2325857508	DUBZDJCTBZSOSX-UHFFFAOYSA-N	311.816	3.891	0	50	DHAA	
CC[C@H](C)C[C@@H](C)C(=O)N[C@H]1C[C@H](c2cccc(C(=O)O)c2)C1	2325880151	WVZXNQCOZYITSE-RMHZUWNSSA-N	317.429	3.819	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1	48267	IANBWWKJDIHYFC-UHFFFAOYSA-N	309.321	3.862	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)[C@@H]1COc2ccccc2O1	140402	AWSGRELREHWTGP-KRWDZBQOSA-N	311.381	3.897	0	50	DHAA	
COc1ccc(CNC(=O)/C=C/c2ccc(Cl)cc2)cc1	315939	FJCSYMBPYCMNAZ-IZZDOVSWSA-N	301.773	3.678	0	50	DHAA	
COc1ccc(C(=O)N(Cc2ccccc2)C(C)C)cc1OC	317850	UTEOZULAXCNXGM-UHFFFAOYSA-N	313.397	3.755	0	50	DHAA	
O=C(Nc1cccc2ccccc12)N[C@@H](CO)c1ccccc1	405896	ISGPVOUXAOVMQC-SFHVURJKSA-N	306.365	3.695	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1ccccc1C(F)(F)F	1709775	FVJBRCBFURYRIQ-UHFFFAOYSA-N	309.243	3.656	0	50	DHAA	
Cc1ccc(CNC(=O)c2c(N)sc3c2CC[C@H](C)C3)cc1	2558502	YUDADDRHNJOAIQ-LBPRGKRZSA-N	314.454	3.694	0	50	DHAA	
Cc1cc(OCC(=O)Nc2cc(F)ccc2F)ccc1Cl	2871911	DLKFEIMDIQUQMR-UHFFFAOYSA-N	311.715	3.944	0	50	DHAA	
O=C(Cc1ccccc1)Nc1ccc(CN2CCCCC2)cc1	4993630	UBIKSGKNWKJABS-UHFFFAOYSA-N	308.425	3.854	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2ccccc2O)c2ccccc12	12291119	NFFNQFRALJLMQC-UHFFFAOYSA-N	313.378	3.655	0	50	DHAA	
Cc1ccc(NC(=O)C2CCCCC2)cc1NC(=O)C1CC1	30831015	YBHYOWIIAMFFBD-UHFFFAOYSA-N	300.402	3.862	0	50	DHAA	
Cc1ccc(-c2nn3c(N4CCCC4)cc(C)nc3c2C)cc1	40216925	ICAHDNNIDZNULL-UHFFFAOYSA-N	306.413	3.922	0	50	DHAA	
CC(=O)C1(c2ccccc2)CCN(Cc2csc(C)n2)CC1	72169241	VOJLSSPPHJZGKS-UHFFFAOYSA-N	314.454	3.574	0	50	DHAA	
O=C(NCCOC1CCCCCC1)c1ccc2ccccc2n1	170631041	WRHIMCVNYCFHRS-UHFFFAOYSA-N	312.413	3.704	0	50	DHAA	
CC[C@@H](C)c1ccccc1OCC(=O)N(C)Cc1nccs1	173851608	HCIRJZWGNMTINB-CYBMUJFWSA-N	318.442	3.694	0	50	DHAA	
CC(C)[C@@H]1CN(C(=O)CCC2CCOCC2)c2ccccc2N1	176100236	WFGAMNUEHGLLLR-KRWDZBQOSA-N	316.445	3.677	0	50	DHAA	
CCC[C@@H](N[C@H](C)c1cccc(O)c1)c1nnc2ccccn12	225667857	KYLRORWTHRTWMF-CZUORRHYSA-N	310.401	3.627	0	50	DHAA	
COc1ccc(N=NC(C#N)=NNc2ccc(OC)cc2)cc1	256167838	GPBUBTBGZLSJTJ-UHFFFAOYSA-N	309.329	3.737	0	50	DHAA	
Cc1ccc(-c2nc(C)c([C@H](C)N(C)CC(=O)O)s2)cc1	262233616	ATDRMOJCXKSEOJ-LBPRGKRZSA-N	304.415	3.504	0	50	DHAA	
CCn1c([C@@H](C)NCc2cccc(C(=O)O)c2)nc2ccccc21	263375738	ALQVFLLVKUKKTE-CYBMUJFWSA-N	323.396	3.605	0	50	DHAA	
CCSc1cc(CNC(=O)c2c(C)cccc2C)ccn1	275133021	CDKIXTLAHTUVBO-UHFFFAOYSA-N	300.427	3.740	0	50	DHAA	
Cc1cccc([C@@H]2CCCCN2C(=O)[C@H](C)c2cncnc2)c1C	328595736	CVSVNPDRPADMDP-APWZRJJASA-N	323.440	3.951	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)cc1Cl	331036636	BJKLHYJLZYAVPZ-UHFFFAOYSA-N	314.794	3.561	0	50	DHAA	
O=C(Nc1ccccc1F)[C@H]1CCOc2ccc(Cl)cc21	364875268	GNVXCLUDMFQAGY-NSHDSACASA-N	305.736	3.984	0	50	DHAA	
COc1ccc2nc(/C=C/c3cncs3)cc(C(=O)O)c2c1	486539013	WGNJQNBWHQETFG-DUXPYHPUSA-N	312.350	3.569	0	50	DHAA	
C[C@@H](c1ccc(-c2cncc(C(=O)O)c2)cc1)N1CCCCC1	534632961	JMTBFKZGKQEJMX-AWEZNQCLSA-N	310.397	3.994	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@@H](C)N[C@H](C)c1ccc(C(F)F)nc1	657891572	STWKWMXPZFDPLC-GHMZBOCLSA-N	322.403	3.651	0	50	DHAA	
C[C@@H](CCOCc1ccccc1)Nc1nc(F)ncc1Cl	697119580	BQUFNOJYTSIDJZ-NSHDSACASA-N	309.772	3.676	0	50	DHAA	
C[C@H](NCc1ncccc1O)c1ccc(OCC2CC2)c(F)c1	952845653	LXHXEADZHACSDC-LBPRGKRZSA-N	316.376	3.566	0	50	DHAA	
CC(C)c1csc(CNCc2ccccc2-n2ccnc2)n1	952981564	NSSGNETYWFHCSR-UHFFFAOYSA-N	312.442	3.742	0	50	DHAA	
Oc1cc(C2CCN(CC3CCC(F)(F)CC3)CC2)ccn1	1772811908	BFAJEBUIZZCHDE-UHFFFAOYSA-N	310.388	3.792	0	50	DHAA	
Cc1ccccc1C[C@H](CO)CN[C@H](C)c1sccc1C	2325742194	HSGGMPAVUHVXCD-CVEARBPZSA-N	303.471	3.867	0	50	DHAA	
Fc1cc2ncnc(N[C@H]3CCCc4cnccc43)c2cc1F	2325822708	JWJLSCITPOULLK-HNNXBMFYSA-N	312.323	3.793	0	50	DHAA	
CC(C)Oc1nccn2c(-c3ccc([C@H](C)N(C)C)cc3)cnc12	2356155660	LZFQVCFGGUJEMH-AWEZNQCLSA-N	324.428	3.806	0	50	DHAA	
COc1ccc(NC(=S)NC(=O)CC(C)(C)C)cc1Cl	150282	BFJZFJYXGQILMM-UHFFFAOYSA-N	314.838	3.598	0	50	DHAA	
O=C(Nc1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2	433779	ZTUBUPVKJBROIN-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1	2590154	OYNOJBHUJMBMOV-UHFFFAOYSA-N	316.773	3.506	0	50	DHAA	
c1ccc(CCCc2nn3c(-c4ccco4)nnc3s2)cc1	4511805	HPQMEPOUOZHAIL-UHFFFAOYSA-N	310.382	3.621	0	50	DHAA	
CC(C)C(=O)Nc1ccccc1-c1nc(-c2ccccc2)no1	8559183	JIVNEQFLKHGDHO-UHFFFAOYSA-N	307.353	3.998	0	50	DHAA	
CCc1ccc(CCC(=O)Nc2cccc(NC(C)=O)c2)cc1	10332077	GUUXJWWKRZSPDY-UHFFFAOYSA-N	310.397	3.779	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1	20357029	XHXDXCGNQNZSKK-UHFFFAOYSA-N	323.440	3.653	0	50	DHAA	
CCCC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1	22462885	MBOAPRKNPLOHIH-UHFFFAOYSA-N	308.341	3.537	0	50	DHAA	
COCCN(Cc1ccc(C)cc1)Cc1cc(C(C)(C)C)[nH]n1	55228220	UXZCLLLKTZMQKY-UHFFFAOYSA-N	315.461	3.664	0	50	DHAA	
CCCCN(Cc1ccsc1)C(=O)CCc1[nH]nc(C)c1C	67770007	RCMAARPBXZTZMH-UHFFFAOYSA-N	319.474	3.850	0	50	DHAA	
O=C(c1ccc(F)cc1Cl)N1CCC(c2ccncc2)CC1	67982698	WXTVLQJUHCZQNI-UHFFFAOYSA-N	318.779	3.894	0	50	DHAA	
Cc1ccc(-c2ccnc(N[C@H](C)c3c(C)n[nH]c3C)n2)c(C)n1	71746360	PNFDIQOQXJSXNN-GFCCVEGCSA-N	322.416	3.668	0	50	DHAA	
CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2ccoc2)cc1	77320884	PHTSPYXJOAASHJ-SFHVURJKSA-N	312.413	3.709	0	50	DHAA	
CC(C)n1cc(C(=O)N2CC[C@@H](c3ccccc3Cl)C2)cn1	77406502	QOCWMOWZLGCFTE-CYBMUJFWSA-N	317.820	3.747	0	50	DHAA	
Cc1ccc2nc(C)cc(-c3nc(-c4ccc(C)nn4)no3)c2c1	91503930	IBGCVXVVAIFCHC-UHFFFAOYSA-N	317.352	3.667	0	50	DHAA	
CCCc1cc(CNC(=O)Nc2cccc(OC)c2Cl)on1	96133566	NSPTZJZLZWGNRS-UHFFFAOYSA-N	323.780	3.611	0	50	DHAA	
CC(C)Oc1cccc(NC(=O)NCCCc2ccccn2)c1	96150702	MTYTUUFMRMXGJQ-UHFFFAOYSA-N	313.401	3.623	0	50	DHAA	
COCc1cc(CN2CC[C@@H]2c2ccc(F)cc2)ccc1OC	97547667	QKUGDCXMIWTNPH-GOSISDBHSA-N	315.388	3.928	0	50	DHAA	
CCC1(CC)CCN(C(=O)CSCc2ccccn2)CC1	170600918	DOANGNRWLBSOSL-UHFFFAOYSA-N	306.475	3.744	0	50	DHAA	
Cc1nsc(NC(=O)[C@H]2C[C@H]2c2ccc3ccccc3c2)n1	170643516	ATGATGVZDHDUER-GJZGRUSLSA-N	309.394	3.742	0	50	DHAA	
Cc1cscc1C(=O)Nc1ccc(-n2ccnc2)c(F)c1	175663587	KZDUWMWDAZVGKY-UHFFFAOYSA-N	301.346	3.634	0	50	DHAA	
COCc1cc(CN[C@@H](C)c2ccc3c(c2)CCO3)ccc1F	178483574	HYADFKBMYJSGPH-ZDUSSCGKSA-N	315.388	3.758	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(N[C@H](C)c3cnn(C)c3)c2C)c1	181238873	RKTLIMYMTVCMCV-CQSZACIVSA-N	309.417	3.704	0	50	DHAA	
CC(C)(C(=O)Nc1ccc(N2CCCC2)c(F)c1)C(F)F	225397125	PXEGMKZUQSAHNO-UHFFFAOYSA-N	300.324	3.656	0	50	DHAA	
C[C@@H]1C[C@@H](NC(=O)C[C@@H]2C=CCC2)CCN1Cc1ccccc1	247078898	QHNCYMBLWJRIRF-LMMKCTJWSA-N	312.457	3.512	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)CC1CC1)C[C@@H](C)C2	253416745	YBTSCKHGOWHRQN-STQMWFEESA-N	317.429	3.586	0	50	DHAA	
O=C(c1csc(Cl)c1)N1CCC(O)(c2ccccc2)CC1	253420654	KODIKYRYOXTJIZ-UHFFFAOYSA-N	321.829	3.525	0	50	DHAA	
CN1CC[C@@H](CN[C@H]2CCC[C@@H](C3CC3)C2)[C@@H]1c1cccnc1	328627236	FXAXCCMFTIQSKQ-GTAWCEEGSA-N	313.489	3.633	0	50	DHAA	
O=C(Nc1cccc(Cl)c1O)c1cccc([C@@H]2CCOC2)c1	408513718	UZTNXWCAQSJIIL-CYBMUJFWSA-N	317.772	3.802	0	50	DHAA	
COc1cccc(C(=O)NC2(Cc3ccccc3C)CC2)c1F	534585830	VUJVZEPODQYMPT-UHFFFAOYSA-N	313.372	3.648	0	50	DHAA	
Cc1cc(NC(=O)NC[C@@H](O)c2ccccc2)cc(C)c1Cl	799518534	HFXRGXXSRYRTKC-OAHLLOKOSA-N	318.804	3.812	0	50	DHAA	
CC(C)Cc1ncc(C(=O)N2CCCc3cccc(O)c32)s1	935171990	YDLAKMFABLDASP-UHFFFAOYSA-N	316.426	3.640	0	50	DHAA	
CCn1cnnc1[C@H](C)NCc1ccc(C2CCCC2)s1	952869008	KERMXVLHBRIEAS-LBPRGKRZSA-N	304.463	3.868	0	50	DHAA	
CC(=O)N[C@H]1C(=S)N2c3c(cc(C)cc31)C(C)=CC2(C)C	1740816735	QWAPSRNDNYEQND-CQSZACIVSA-N	300.427	3.515	0	50	DHAA	
c1cc(-c2nccn2CC[C@@H]2CCCOC2)cc(-n2cccn2)c1	1857668406	KHNACJJEHUWKPM-INIZCTEOSA-N	322.412	3.553	0	50	DHAA	
Cc1ccccc1[C@H](NC(=O)c1ccc(CC(=O)O)cc1)C1CC1	1875268928	YDAWPJNIYXVLRV-LJQANCHMSA-N	323.392	3.503	0	50	DHAA	
FC1(F)C[C@H]1n1cc(CNc2ccc(-c3cnco3)cc2)cn1	1875393924	RDGLDROFMBVTAJ-OAHLLOKOSA-N	316.311	3.730	0	50	DHAA	
O[C@H]1CCCc2c(NCCc3ccc4[nH]ccc4c3)ccnc21	2325826444	BHZDPNQOVWDZJL-SFHVURJKSA-N	307.397	3.587	0	50	DHAA	
CO[C@H](C)C(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1	2356138310	IYBSUGQVMSLKCO-LLVKDONJSA-N	304.415	3.709	0	50	DHAA	
COc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1	291599	DFBXYFYZFNNMCU-UHFFFAOYSA-N	321.130	3.768	0	50	DHAA	
Cc1ccccc1CNC(=O)COc1ccc(Cl)cc1Cl	331365	KTPAWMFDZLXOHT-UHFFFAOYSA-N	324.207	3.997	0	50	DHAA	
Cc1ccc2[nH]c(C)c(/C=C3/N=C(c4ccco4)OC3=O)c2c1	461811	WQOIGZMOPSRBKY-OQLLNIDSSA-N	306.321	3.722	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)Nc1ccc(F)cc1	611013	XKWGYSOSZUIBEK-UHFFFAOYSA-N	302.305	3.646	0	50	DHAA	
Cc1cccc(C)c1NC(=S)NC(=O)CCc1ccccc1	1070010	RFWNAIHPSFALJL-UHFFFAOYSA-N	312.438	3.749	0	50	DHAA	
CCOc1ccc(C(=S)NCCc2ccccc2)cc1OC	1443837	XOBKMGULILSBKY-UHFFFAOYSA-N	315.438	3.602	0	50	DHAA	
CSc1ccc(-c2nn(-c3ccc(F)cc3)cc2CO)cc1	2544975	YRIHUUFLSKVJAK-UHFFFAOYSA-N	314.385	3.893	0	50	DHAA	
O=S(=O)(NCCCCc1ccccc1)c1ccc(Cl)cc1	2865098	HOQYTHOSEZQKDI-UHFFFAOYSA-N	323.845	3.641	0	50	DHAA	
CC(C)CN(CC(C)C)C[C@@H](O)COc1ccccc1Cl	2988531	HDXHODJLOSXAJJ-OAHLLOKOSA-N	313.869	3.694	0	50	DHAA	
Cc1ccc(O)c(-c2[nH]ncc2C(=O)c2ccc(Cl)cc2)c1	4427491	LFRVDQKLHNBCOD-UHFFFAOYSA-N	312.756	3.975	0	50	DHAA	
Cc1ccc(NC(=O)[C@@]2(c3ccccc3)CCC(=O)[C@@H]2C)cc1	5019427	MRQHYIGWVUXPHZ-YWZLYKJASA-N	307.393	3.871	0	50	DHAA	
Cc1cc(CN2CCN(c3cccc(C)c3C)CC2)cs1	6797710	DGBGQKKMUSBVBI-UHFFFAOYSA-N	300.471	3.996	0	50	DHAA	
COc1ccccc1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	12390139	ZSYHYKGPOVOUFS-UHFFFAOYSA-N	324.355	3.514	0	50	DHAA	
O=C(NC[C@@H]1CCCN(C2CCC2)C1)c1cccc2ccccc12	12835727	FCHKFAIUZAAVAR-INIZCTEOSA-N	322.452	3.834	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)Nc2cc(C(C)(C)C)on2)cc1C	16602435	WRCHTSAKUWIYAN-ZDUSSCGKSA-N	316.401	3.995	0	50	DHAA	
COC(C)(C)C[C@@H](C)NC1CCN(c2cccc(C)c2)CC1	65375946	GMHWUVNGQXJMIO-MRXNPFEDSA-N	304.478	3.757	0	50	DHAA	
COc1ccccc1-n1nc(C(C)C)nc1[C@@H]1CCCCO1	65488686	AHNQQOFHQIPLEP-HNNXBMFYSA-N	301.390	3.641	0	50	DHAA	
C[C@H](c1ccc(-c2ccc3[nH]ncc3c2)cc1)N1CCOCC1	67674614	PTLOXROIDCGUIC-CQSZACIVSA-N	307.397	3.623	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(c2cc3cccnc3[nH]2)CC1	95627012	BNVVBAUDFZIHGQ-UHFFFAOYSA-N	301.390	3.677	0	50	DHAA	in-vitro
FC(F)(F)c1ccc(I)cc1Cl	114480521	OBRXTVDFVJAUAH-UHFFFAOYSA-N	306.452	3.963	0	50	DHAA	in-vitro
COc1ccc(CCCC(=O)Nc2ncccc2Cl)cc1	179877928	GENJPPTUZKIKNN-UHFFFAOYSA-N	304.777	3.705	0	50	DHAA	
COc1cc(C)c(NC(=O)c2cnc(C(C)C)s2)cc1F	184193191	GUIQLFPKWDVZHC-UHFFFAOYSA-N	308.378	3.975	0	50	DHAA	
CCc1cnccc1C(=O)Nc1ccccc1OCC(F)F	184953811	LDNLRYHDVSKEJQ-UHFFFAOYSA-N	306.312	3.540	0	50	DHAA	
CC(C)(C(=O)Nc1ccncc1F)c1cccc(Cl)c1F	185826498	NVMDHJPMPIAYSV-UHFFFAOYSA-N	310.731	3.930	0	50	DHAA	
CCCOc1ccc(NC(=O)C[C@H]2CCCOC2)cc1Cl	192802645	OJODLWWXQYPVFO-GFCCVEGCSA-N	311.809	3.884	0	50	DHAA	
O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc2cc[nH]c2c1	194797399	YNTOLGOHUNQDRE-UHFFFAOYSA-N	310.328	3.909	0	50	DHAA	
CC(C)c1cc(CN2CCC([C@@H](O)c3cccs3)CC2)on1	215382323	YVSDAXJCFSEGMT-QGZVFWFLSA-N	320.458	3.805	0	50	DHAA	
Cc1cccnc1CN1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1	225536571	BTIACRSFEVRFDP-LBPRGKRZSA-N	324.350	3.512	0	50	DHAA	
Cc1noc(C)c1Cc1nc([C@@H](c2ccccc2)C2CC2)no1	225554230	ALUHBIZWFMFHEU-KRWDZBQOSA-N	309.369	3.807	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)NCCSc2ccccc2)C1	291715525	QDTASAHNJJTKCB-AWEZNQCLSA-N	324.515	3.563	0	50	DHAA	
CC(C)Nc1cc(-c2cc(OC(F)(F)F)ccc2O)ncn1	426503434	RZGYHBUBWZPQHN-UHFFFAOYSA-N	313.279	3.568	0	50	DHAA	
CSc1cc(C)c(C(=O)N(C)Cc2ccccc2N(C)C)o1	614942052	CVQOKMAQNJANHB-UHFFFAOYSA-N	318.442	3.648	0	50	DHAA	
CCNc1nc(C)c(C(=O)NCCc2cccc(Cl)c2)s1	748013105	MOFUTHPPYZJJNF-UHFFFAOYSA-N	323.849	3.509	0	50	DHAA	
Cc1nccn1CC[C@@H](C)N1CCc2[nH]c3ccccc3c2C1	821758589	LOELPUIUBNCTGR-CQSZACIVSA-N	308.429	3.510	0	50	DHAA	
CCC1(CC)CCCN1C(=O)c1cnc(O)c(C(F)(F)F)c1	828909754	WNQZGQSXKQCONI-UHFFFAOYSA-N	316.323	3.601	0	50	DHAA	
CC(C)c1nc(CNc2ncc(C(F)(F)F)cc2Cl)no1	1506399546	AKJAZJXPTHNQQA-UHFFFAOYSA-N	320.702	3.872	0	50	DHAA	
CO[C@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)cc1F	2356147203	MSRBWFMYKIGZDD-CYBMUJFWSA-N	311.360	3.786	0	50	DHAA	
CSc1nc2c(c(=O)n1C)C1(CCCC1)Cc1ccccc1-2	58708	ATECVHBYXYZOQQ-UHFFFAOYSA-N	312.438	3.537	0	50	DHAA	biogenic
O=C1c2ccccc2N[C@H](c2ccc(O)cc2)N1Cc1ccco1	183500	QXIZNGPMUWLSIO-SFHVURJKSA-N	320.348	3.752	0	50	DHAA	
O=C(CSc1ccc2ccccc2n1)N1CCCCCC1	210976	GSSRJLODVGTEMI-UHFFFAOYSA-N	300.427	3.730	0	50	DHAA	
Cc1ccccc1C(=O)Oc1ccc(C=O)cc1Br	315935	VIVYVHHRUFMFNE-UHFFFAOYSA-N	319.154	3.789	0	50	DHAA	
CC(C)(C)c1cccc(OCC(=O)Oc2ccc(C=O)cc2)c1	335464	MTWLSQIWIBHKET-UHFFFAOYSA-N	312.365	3.781	0	50	DHAA	
Cc1ccc(N2C(=O)CS[C@@H]2c2ccc3c(c2)OCO3)cc1	432485	OYFLSVPOPYLDFC-QGZVFWFLSA-N	313.378	3.502	0	50	DHAA	
Brc1ccc(-c2nc(-c3ccncc3)no2)cc1	445911	FAUUYUFBCVUJJG-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
CC1(C)C[C@@H](N(Cc2cccs2)C(=O)c2ccco2)CCO1	477172	VPHKPFMBSFROOO-ZDUSSCGKSA-N	319.426	3.941	0	50	DHAA	
Cc1cccc(N2CCN(C(=O)c3cc(C)oc3C)C[C@@H]2C)c1	999808	TXIJPKOVTIIBAP-AWEZNQCLSA-N	312.413	3.556	0	50	DHAA	
Cc1ccc(N[C@@H]2SC(=O)N(c3ccc(C)cc3)C2=O)cc1	1317926	HKSDAVZYGBEOEJ-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1	2049749	RFUDUKNTHZWRHH-UHFFFAOYSA-N	314.410	3.602	0	50	DHAA	
O=c1[nH]c(SCc2cccc(Cl)c2)nc2ccccc12	13496821	CTEKFVDHYGGXEL-UHFFFAOYSA-N	302.786	3.869	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2cccc(F)c2)no1	21719008	AUABVRJNHQXBOV-OAHLLOKOSA-N	302.349	3.914	0	50	DHAA	
CCCn1cc(-c2cc(C(=O)N(C)C)c3cccc(C)c3n2)cn1	23479190	BBFAZJYFQUTIKT-UHFFFAOYSA-N	322.412	3.519	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1cc(-c2ccccc2F)n[nH]1	91444937	ZHJOMJHKMVUBBF-ZDUSSCGKSA-N	313.376	3.787	0	50	DHAA	
C[C@H]1CCN(C(=O)CC2CCOCC2)c2ccccc2S1	117126489	GPFQLWPBIZFWPM-ZDUSSCGKSA-N	305.443	3.721	0	50	DHAA	
C[C@H](NC(=O)[C@@H](N)C(C)(C)C)c1cccc(Cl)c1Cl	163594446	KRUKXSXMAOSDSC-QPUJVOFHSA-N	303.233	3.544	0	50	DHAA	
CCCCOc1ccc(NC(=O)N2CCCO[C@@H](C)C2)c(C)c1	171257886	NVTOFNYNXNIFJD-HNNXBMFYSA-N	320.433	3.817	0	50	DHAA	
C[C@H]1CN(c2nc3cc(C(F)(F)F)ccc3s2)CCCO1	174723999	BSTTWFDGMBQSEL-VIFPVBQESA-N	316.348	3.930	0	50	DHAA	
c1cc2c(cc1CNc1nnc(CC3CCCCC3)o1)CCO2	181971097	QEOYSONQHIYJBR-UHFFFAOYSA-N	313.401	3.739	0	50	DHAA	
ON1[C@H]2CCCC[C@H]2N(O)[C@H]1c1ccc(Cl)cc1Cl	245325593	GBTQIQHSKGDVDJ-CLLJXQQHSA-N	303.189	3.699	0	50	DHAA	
CCSc1nnc(SCc2ccncc2Cl)s1	340580327	GITUNFVKQFVOHD-UHFFFAOYSA-N	303.865	3.991	0	50	DHAA	
CC(F)(F)C(C)(C)NC(=O)c1cc(-c2ccc(F)cc2)no1	622893026	LVNDQEBSMARMKL-UHFFFAOYSA-N	312.291	3.644	0	50	DHAA	
Cc1ccc([C@H](C)C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)cc1	825171029	APPRNMDEFKDBMT-ZDUSSCGKSA-N	320.396	3.831	0	50	DHAA	
NCC[C@H]1CN(C(=O)c2cccc(C3CC3)c2)c2ccccc21	888097765	OIMAZAFVCJECQJ-KRWDZBQOSA-N	306.409	3.657	0	50	DHAA	
O=C(NCc1cccc2occc12)[C@@H]1[C@H]2Cc3ccccc3[C@@H]21	888100545	WKZDVHKBDHYCBS-YTQUADARSA-N	303.361	3.635	0	50	DHAA	
C=CC(=O)Nc1ccc(CN(C[C@@H]2CCCCO2)C(C)C)cc1	1335323237	DFLCLPQXFQZCDA-SFHVURJKSA-N	316.445	3.591	0	50	DHAA	
Cn1ncc(CN[C@@H](c2cccc(Cl)c2)C(F)F)c1Cl	1616039038	VSJMUJZSWWYKMF-NSHDSACASA-N	320.170	3.823	0	50	DHAA	
CC(C)C[C@@H]1CCN(c2nnc(CSc3ccncc3)o2)C1	1772704907	MZMFYCBOGROJRF-ZDUSSCGKSA-N	318.446	3.629	0	50	DHAA	
CN1CCCc2cc(-c3nccn3C[C@@H]3C[C@@H]4CC[C@H]3O4)ccc21	1857725561	CHLJZGUUKYDSDS-JENIJYKNSA-N	323.440	3.500	0	50	DHAA	
CCn1cnc(Cn2ccnc2-c2ccc3cccc(F)c3n2)c1	1857726326	LWQYZATYFWTXBF-UHFFFAOYSA-N	321.359	3.502	0	50	DHAA	
OCC1(Cc2cccc(-c3cccc(Cn4ccnc4)c3)c2)CC1	2325802105	ICXWSYGHIJCWQB-UHFFFAOYSA-N	318.420	3.913	0	50	DHAA	
Cc1cccc(C(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2)c1	108920	QHNXSCBASNPKPN-OAHLLOKOSA-N	317.772	3.594	0	50	DHAA	
COc1ccc(/C=C/C(=O)NCCc2ccc(Cl)cc2)cc1	318394	VUVLYNIPXVCFHG-IZZDOVSWSA-N	315.800	3.721	0	50	DHAA	
c1ccc(-c2noc(COc3cccc4ccccc34)n2)nc1	441077	KLGVHQLPBJTRRM-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccc(OC)c(Cl)c2)cc1	451966	JVLRUWFNXBVMKX-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
O=C(O)/C=C/C(=O)Nc1nc(-c2cccc3ccccc23)cs1	474486	IULRPCNAFPDZRM-CMDGGOBGSA-N	324.361	3.543	0	50	DHAA	
Cc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2C)cc1	2231616	RJLWQYAQPRLFOK-QGZVFWFLSA-N	319.360	3.585	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1ccc2nccnc2c1	4809839	YFPMAIUDRVKEGZ-UHFFFAOYSA-N	313.744	3.544	0	50	DHAA	
COc1ccc(CC[C@H](C)NCCc2ccccc2F)cc1	4989466	BCIZWOFSFPFXGL-HNNXBMFYSA-N	301.405	3.988	0	50	DHAA	
COc1ccc(OC)c(Nc2nc(-c3ccccn3)cs2)c1	6714801	JTUYNRQZSWTLTB-UHFFFAOYSA-N	313.382	3.966	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1	6725665	KFQRDWWPWCOGNM-VXGBXAGGSA-N	314.351	3.622	0	50	DHAA	
CC(C)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1	7782741	FUAVDRIOGGOICW-UHFFFAOYSA-N	308.425	3.807	0	50	DHAA	
Clc1cccc(-c2ccc(CNCC3CCNCC3)o2)c1	10434739	LRYASIBEXVGUNW-UHFFFAOYSA-N	304.821	3.689	0	50	DHAA	
CC[C@H](C)N(C(=O)c1coc2c1C(=O)CCC2)C1CCCC1	55132543	BNMQSLFKIMSPCK-LBPRGKRZSA-N	303.402	3.982	0	50	DHAA	
Cc1cccc2[nH]c(C3CCN(Cc4cccnc4)CC3)nc12	72165955	VOXFMQLHDYEELK-UHFFFAOYSA-N	306.413	3.646	0	50	DHAA	
C(=C/c1ccccn1)\c1cccc(-n2ccnc2[C@H]2CCOC2)c1	72435727	YYGCUBKDBBXHHP-OZSKJFCKSA-N	317.392	3.942	0	50	DHAA	
Cn1ccnc1[C@H]1CCCN(Cc2ccccc2C(F)(F)F)C1	82108798	UYNNBVOHUZHBAS-AWEZNQCLSA-N	323.362	3.819	0	50	DHAA	
CCCN(C(=O)Nc1cc(C)cc(F)c1)[C@@H]1CCCC[C@H]1O	97744814	LAMLMKOHOUSNEU-HZPDHXFCSA-N	308.397	3.682	0	50	DHAA	
O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2nc3ccccc3o2)C1	110567990	KKUPGGATJAVMQL-YHUYYLMFSA-N	324.424	3.970	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)Nc1ccc(N(C)C)nc1	170637503	ITTJKNRAABBHTI-MRXNPFEDSA-N	318.465	3.970	0	50	DHAA	
Cc1cnc(CNc2cccc(OC[C@H]3CCCO3)c2)s1	179948613	ZFKSNWOYHOQEID-OAHLLOKOSA-N	304.415	3.621	0	50	DHAA	
CC[C@@H]1CN(C(=O)N[C@H](c2ccccc2)C2CCC2)C[C@H](C)O1	230210283	LICGSFDNPHPSNU-BMGDILEWSA-N	316.445	3.737	0	50	DHAA	
Cc1ccc(CC(=O)O[C@H](C)c2nc3ccccc3s2)cn1	253426100	LXWYCDKAKOROEZ-GFCCVEGCSA-N	312.394	3.847	0	50	DHAA	
COCCCCN1CCC[C@H]1c1nc2cc(Cl)ccc2[nH]1	253430630	ROSVMFRKEXQQJA-HNNXBMFYSA-N	307.825	3.780	0	50	DHAA	
Cc1cc(Cl)c(C(=O)N[C@@](C)(CC(=O)O)C(C)C)cc1C	263126644	XMEKDSMCFMWUGD-INIZCTEOSA-N	311.809	3.576	0	50	DHAA	
FC1(F)Oc2cccc(-c3ccc(CN4CCCC4)cn3)c2O1	426536228	DVRQXWDLKBUQHU-UHFFFAOYSA-N	318.323	3.666	0	50	DHAA	
CC1(C)CN(C(=O)c2ccn(C(F)F)n2)C[C@H]1c1ccccc1	426690248	HDIKNPDXWKJBOV-ZDUSSCGKSA-N	319.355	3.544	0	50	DHAA	
Cc1csc(-c2ccc(NC(=O)N3CC[C@H](F)C3)cc2)n1	454669649	BBKKNXDHZSAGDP-LBPRGKRZSA-N	305.378	3.694	0	50	DHAA	
Cc1ccc([C@@H](C)NCc2csc(-c3ccn(C)n3)n2)cc1	878348325	JCSDGZMMDXXWKC-CYBMUJFWSA-N	312.442	3.703	0	50	DHAA	
CSc1cccc(CN(Cc2cnn(C)c2C)C(C)C)c1	1506420406	CYYDSUGFHGJABB-UHFFFAOYSA-N	303.475	3.861	0	50	DHAA	
NC(=O)c1ccc(-c2cccc(CN3CCCC3)c2)cc1Cl	1875283391	QYFQSXOZJIHPGT-UHFFFAOYSA-N	314.816	3.702	0	50	DHAA	
O=C(O)c1n[nH]c2cc(OCc3cccc4ccccc34)ccc12	1875301639	NWCQTJNQPXZHQJ-UHFFFAOYSA-N	318.332	3.993	0	50	DHAA	
C[C@@H]1CCC[C@@](C(=O)O)(n2cc(-c3ccc(F)cc3)cn2)C1	1875344326	CEKNVWDYRMRCSW-SJKOYZFVSA-N	302.349	3.679	0	50	DHAA	
Cc1ccccc1-n1cc(CNC(C)(C)c2ccncc2)cn1	2325800483	KSLXBJSGTOMANQ-UHFFFAOYSA-N	306.413	3.601	0	50	DHAA	
CN(Cc1ccc(C2CC2)cc1)C1=NC[C@@H](c2ccccc2)N1	2325863492	LPHBUUDXNWYKJA-IBGZPJMESA-N	305.425	3.696	0	50	DHAA	
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc2ccccc2c1	209883	UGUULXBAGBPGHP-KBPBESRZSA-N	303.427	3.791	0	50	DHAA	
COc1ccccc1NC(=O)c1ccc(SC)cc1OC	372749	SFIRAAHNNUNWHZ-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(C(=O)NCc2ccccc2)cc1	614016	KNNFBEPVQKGQSV-UHFFFAOYSA-N	310.397	3.601	0	50	DHAA	
CCOc1ccc(-c2nc(-c3cccnc3)no2)cc1OCC	618400	HHTKRKAEVCOZDH-UHFFFAOYSA-N	311.341	3.596	0	50	DHAA	
Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c2ccccc21	811108	HUXMZCQTHNPUPG-UHFFFAOYSA-N	307.180	3.695	0	50	DHAA	
COc1ccccc1OCc1ccc(C(=O)NC(C)(C)C)cc1	2753332	LSNHPNNPGFUGCR-UHFFFAOYSA-N	313.397	3.803	0	50	DHAA	
CC(C)n1c(CCNC(=O)Cc2ccccc2)nc2ccccc21	4251570	BJMQLCVPYNDPPP-UHFFFAOYSA-N	321.424	3.519	0	50	DHAA	
Cc1cccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c1	4840161	MBELEIIXWLTNME-UHFFFAOYSA-N	323.440	3.966	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1cccc(OC(C)=O)c1	4843155	RVYRLOHMAMRMJU-UHFFFAOYSA-N	319.744	3.526	0	50	DHAA	
OCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	4891101	GHSBJDZSBNDAGL-UHFFFAOYSA-N	303.405	3.560	0	50	DHAA	in-vitro
CCCOC(=O)c1c(NC(=O)OC)sc2c1CCCCC2	4893176	YWIGJLJWBLDJMA-UHFFFAOYSA-N	311.403	3.762	0	50	DHAA	
CN(CC(=O)Nc1ccccc1C(F)(F)F)C1CCCCC1	6084657	CCLCMJZLHXXYKB-UHFFFAOYSA-N	314.351	3.908	0	50	DHAA	
O=C1C[C@@H](/C=C/c2ccccc2)Cc2nc(N3CCCC3)ncc21	9048074	XUXWBCPXNDCZOO-FDMDGMSGSA-N	319.408	3.535	0	50	DHAA	
CCCN1CCC(NC(=O)c2cccc(Cl)c2Cl)CC1	13326191	HRHGHWRGAVYTOV-UHFFFAOYSA-N	315.244	3.598	0	50	DHAA	
CC[C@H](C)C(=O)NC[C@@H]1Cc2cccc(-c3ncccc3C)c2O1	14993670	XKBYFUJUYSCZDC-BBRMVZONSA-N	324.424	3.523	0	50	DHAA	
Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1	34370681	MXIOBZPVLNQGIU-FQEVSTJZSA-N	309.453	3.908	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)c2ncn(-c3cccc(Cl)c3)c2N1	36359373	WEPCCFXTPLOILR-HNNXBMFYSA-N	323.783	4.000	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)c1cc(=O)c2ccccc2[nH]1	55309130	LOOBEXRYOUXHLT-UHFFFAOYSA-N	324.380	3.564	0	50	DHAA	
O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccccc1	71770667	IOCMJUXJUBZFSJ-UHFFFAOYSA-N	323.436	3.633	0	50	DHAA	
Cc1cnccc1NCCn1ccnc1-c1cccc(F)c1F	72170484	PJWQAWLWUYQIQA-UHFFFAOYSA-N	314.339	3.644	0	50	DHAA	
Cc1cccc(-c2ccc(NC(=O)N3CCC[C@H]3CO)cc2)c1	95523594	RMZMZDFXXCCLCW-SFHVURJKSA-N	310.397	3.651	0	50	DHAA	
COCc1cccc(CNCCc2c[nH]c3c(C)cccc23)c1	174447120	HFWBZJFOHZPLLM-UHFFFAOYSA-N	308.425	3.955	0	50	DHAA	
Cc1cccc(O)c1NC(=O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1	183040056	LUORGMNXITWJID-NWDGAFQWSA-N	303.308	3.721	0	50	DHAA	
C[C@H]1CCN(C(=O)Nc2ccncc2F)[C@@H]1c1cccc(F)c1	184223095	XCNICYFQMBKQAJ-ZBEGNZNMSA-N	317.339	3.975	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2ccc(-n3ccnc3)cc2)no1	215642198	FOFFKGVMEFANSA-LJQANCHMSA-N	322.412	3.896	0	50	DHAA	
Cc1ncsc1CCN(C)Cc1ccc(-c2ccn[nH]2)s1	215992136	QRPOHWOXJKGWJK-UHFFFAOYSA-N	318.471	3.578	0	50	DHAA	
CC(C)c1noc([C@H](C)N2C[C@@H](C)O[C@H](c3ccccc3)C2)n1	230082540	LLEYMRLMNXMNQX-YCPHGPKFSA-N	315.417	3.716	0	50	DHAA	
CCOc1ccc([C@H](CC)NC(=O)Cc2cc(C)ccn2)cc1	670449155	AAVARCZORWNVHP-SFHVURJKSA-N	312.413	3.599	0	50	DHAA	
CC(C)C/C=C(\CN(C)C[C@H]1CC(=O)N(C)C1)c1ccccc1	670449251	MSCKSIGLTUCFMV-HDZGYNCQSA-N	314.473	3.526	0	50	DHAA	
Cn1ncc(Nc2nccc(Oc3ccccc3)n2)c1C1CC1	788546273	FIBSFDBGSYLZPL-UHFFFAOYSA-N	307.357	3.623	0	50	DHAA	
CC(C)[C@@H]1C[C@@](NC(=O)OC(C)(C)C)(C(=O)O)c2ccccc21	958621372	SDPROGLFKXYHQA-UGSOOPFHSA-N	319.401	3.635	0	50	DHAA	
C[C@@H](Cc1cccs1)NC1CCN(Cc2ccco2)CC1	1506406849	RTKMOPZDAZJVBK-AWEZNQCLSA-N	304.459	3.526	0	50	DHAA	
CCN1CC[C@H](n2ccnc2-c2ccc3cccc(F)c3n2)C1	1857709341	RVWMXYPZPLTUEC-AWEZNQCLSA-N	310.376	3.504	0	50	DHAA	
Oc1nc2ccccc2cc1Cn1cnc(-c2ccccc2)c1	2325821291	BVBSFLNCTLURPR-UHFFFAOYSA-N	301.349	3.852	0	50	DHAA	
Cc1nnc(SCC(=O)n2c(C)c(C)c3ccccc32)s1	199109	ZLELOAZHKZXXOC-UHFFFAOYSA-N	317.439	3.851	0	50	DHAA	
CCOc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1	375619	FQTGNOWGTSPWLJ-UHFFFAOYSA-N	302.355	3.849	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1F)c1cc2ccccc2o1	455108	AUXPUWLEGPZHSD-UHFFFAOYSA-N	314.341	3.699	0	50	DHAA	
CCc1c(C)sc(NC(=O)Cc2ccccc2)c1C(=O)OC	461501	FPYDZQMGEMBRRC-UHFFFAOYSA-N	317.410	3.587	0	50	DHAA	
O=C(/C=C/c1ccc(Br)cc1)NCc1cccs1	461535	JXYQVBSSUGXQQW-VMPITWQZSA-N	322.227	3.840	0	50	DHAA	
Cc1ccc(N2C(=O)S[C@H](Nc3ccccc3C)C2=O)cc1	1009513	RYTZMIGSYJXNJI-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1	2871835	BOKIJEQYJIVZPJ-UHFFFAOYSA-N	306.394	3.750	0	50	DHAA	
CCc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1	5139972	OBFAKVOQNRMKOV-UHFFFAOYSA-N	307.401	3.591	0	50	DHAA	
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(Cl)cc1	6095184	YPSCQJTUAKNUNF-UHFFFAOYSA-N	309.152	3.955	0	50	DHAA	
CCOC(=O)c1sc(NC(=O)c2csc(CC)c2)nc1C	13745806	VEZOIXSLZRUGQT-UHFFFAOYSA-N	324.427	3.504	0	50	DHAA	
c1ccc(Cc2cn[nH]c2[C@H]2CCCN(Cc3ccco3)C2)cc1	20512222	HGAHWGBYEUHTJM-KRWDZBQOSA-N	321.424	3.973	0	50	DHAA	
CCOc1ccccc1OCCN1CCC[C@@H]1c1ccccn1	65376304	HMWJZFKYRZZPFZ-QGZVFWFLSA-N	312.413	3.696	0	50	DHAA	
COc1ccc(OC)c([C@H]2CCN(Cc3ccsc3)C2)c1	77454350	SXXAEFBLCWJBHI-AWEZNQCLSA-N	303.427	3.755	0	50	DHAA	
COc1ccc(CN(C)[C@@H](C)c2cccnc2)c(OC)c1C	97679776	RVXKDLVBZBXGNW-AWEZNQCLSA-N	300.402	3.600	0	50	DHAA	
Cc1noc(C)c1CC(=O)Nc1c(Cl)ccc2scnc12	170605767	JTEUFVQDUDVBFO-UHFFFAOYSA-N	321.789	3.736	0	50	DHAA	
CCCCSCCC(=O)Nc1cc(C(F)(F)F)ccn1	180589400	VKUXQWFKRAMTEI-UHFFFAOYSA-N	306.353	3.962	0	50	DHAA	
CC(C)C[C@@H]1CCCCCN1Cc1nnc(C2CCC2)n1C	181371565	XBDHQSHURZDLTG-INIZCTEOSA-N	304.482	3.873	0	50	DHAA	
Cc1c(NC(=O)c2cc(Cl)cn2C)cnn1C1CCCC1	192716682	ICOYCHMDNVERKN-UHFFFAOYSA-N	306.797	3.551	0	50	DHAA	
C[C@@H]1c2cccn2CCN1Cc1csc(-c2ccccn2)n1	193113294	IAUFLAXEGAXXQV-CYBMUJFWSA-N	310.426	3.583	0	50	DHAA	
CC[C@H](C)Sc1ncc(CN(C)Cc2c(C)noc2C)cn1	216186950	MYEBCXZZBGQCBT-NSHDSACASA-N	320.462	3.604	0	50	DHAA	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]2CCCC[C@@H]21	225543030	JYEILEJMIXTJDS-CABCVRRESA-N	317.477	3.903	0	50	DHAA	
Cc1ccc(C(=O)OCc2cc(-c3cccc(F)c3)on2)o1	225620989	OALZCQKHSXKKDR-UHFFFAOYSA-N	301.273	3.739	0	50	DHAA	
Cc1nc(CC(=O)NCc2csc3c2CCCC3)c(C)s1	252481379	CKFQNQADOCEYPR-UHFFFAOYSA-N	320.483	3.559	0	50	DHAA	
COc1ccc(-c2n[nH]cc2CNc2ccc3nc[nH]c3c2)cc1	253431739	XIGHHXQZGSSSSL-UHFFFAOYSA-N	319.368	3.574	0	50	DHAA	
CC(C)(C)Cc1nc(-c2ccc(Oc3ncccn3)cc2)no1	273704918	JYQWSZOULKRULU-UHFFFAOYSA-N	310.357	3.908	0	50	DHAA	
Cc1ccnc(N2CCC([C@H](O)c3cc(F)ccc3F)CC2)c1	840331626	MDNKQOSEXXLVKJ-SFHVURJKSA-N	318.367	3.618	0	50	DHAA	
COc1ccnc(NCC[C@@H](c2ccccc2)c2ccco2)n1	952973115	BNWDJUNGNCMPRJ-HNNXBMFYSA-N	309.369	3.712	0	50	DHAA	
c1ccc2c(c1)CCO[C@@H]2CNCc1ccc2ncccc2c1	1461193056	UPNJWMPYKRDSTC-HXUWFJFHSA-N	304.393	3.638	0	50	DHAA	
CCO[C@H](C)CNc1noc(-c2ccc(Cl)cc2)c1C(=O)O	2356146409	DVUMIRZBKRVSHN-SECBINFHSA-N	324.764	3.530	0	50	DHAA	
O=C(NCCC1=CCCCC1)Nc1ccc2snnc2c1	95041	BSZZXCHKZRHELM-UHFFFAOYSA-N	302.403	3.703	0	50	DHAA	
Cc1cc(Sc2nnnn2-c2ccccc2)nc2ccccc12	124423	ARJBIGMEERVDEY-UHFFFAOYSA-N	319.393	3.670	0	50	DHAA	
CCN(CC)c1ccc(C(=O)OCC(=O)c2ccccc2)cc1	241403	YNWGIXZRJXLDNJ-UHFFFAOYSA-N	311.381	3.573	0	50	DHAA	
CN(C)c1ccc(NC(=O)c2scc3c2CCCC3)cc1	340376	ZIYSWGHTGMTOOD-UHFFFAOYSA-N	300.427	3.945	0	50	DHAA	
Cc1ccc(CC(=O)Nc2ccc(Br)cc2)cc1	463204	ONLBSLLORXXKEM-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1C	470222	JGGSPBYYYDTWKP-UHFFFAOYSA-N	319.426	3.928	0	50	DHAA	
C[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)c1ccccc1	2828249	OGBRPHXDDFDNKN-QGZVFWFLSA-N	322.452	3.776	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCNC(=O)c2cccs2)c1	2943423	ZAMXAIXSXVAENV-UHFFFAOYSA-N	303.427	3.989	0	50	DHAA	
COc1cc(NC(=S)Nc2ccc(C)c(F)c2)cc(OC)c1	4999106	FHHGZGVKUPCPNJ-UHFFFAOYSA-N	320.389	3.960	0	50	DHAA	
CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@@H](C(=O)N1CCCCC1)C2	5020968	OSMRSCRRFQBSNS-GJZGRUSLSA-N	319.445	3.616	0	50	DHAA	biogenic
CC1(C)[C@@H](C(=O)Nc2cccc(Cl)c2)CC[C@]1(C)C(=O)O	5482338	LVYAYVHCJMDWCN-MLGOLLRUSA-N	309.793	3.806	0	50	DHAA	
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1O	5686749	FFZJNTHEDRSRDI-UHFFFAOYSA-N	324.332	3.765	0	50	DHAA	biogenic
CCC(=O)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	5768088	RASSCOORIKAIIR-MRXNPFEDSA-N	322.360	4.000	0	50	DHAA	biogenic
Cc1cccc2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc12	6318516	DHOGZJSEQQNIJM-UHFFFAOYSA-N	307.305	3.637	0	50	DHAA	
O=C(NC1CC1)c1cc(-c2ccccn2)nc2c(Cl)cccc12	6829962	SCUHQRSCFOECCU-UHFFFAOYSA-N	323.783	3.842	0	50	DHAA	
CC1(C(=O)N2CCO[C@@H](Cc3ccc(F)cc3)C2)CCCCC1	11661638	ZGTFXQAGJKQRAJ-KRWDZBQOSA-N	319.420	3.566	0	50	DHAA	
O=C1CC[C@H](NC2CCCCC2)CCN1CC1CCCCC1	12039846	UIPFNQKHECPKOW-SFHVURJKSA-N	306.494	3.870	0	50	DHAA	
O=C(NCc1ccccn1)c1cc2c(s1)-c1ccccc1CC2	12597910	XKOLIHJQTJLJGO-UHFFFAOYSA-N	320.417	3.839	0	50	DHAA	
C/C=C(\C)C(=O)N1CC[C@@]2(CCCN(CC3CCCCC3)C2)C1	12718673	VDRAXPKLPVEWHY-HLEHRXSFSA-N	318.505	3.847	0	50	DHAA	
Fc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1	19842470	NQZRCBYSGCLKDD-UHFFFAOYSA-N	312.432	3.576	0	50	DHAA	
CC1(CCC(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)CC1	95361661	JXYLGWHYNGJEMM-MRXNPFEDSA-N	315.413	3.671	0	50	DHAA	
COc1ncc(N[C@H](C)c2ccc3ccccc3c2)cc1C(N)=O	125068495	BXEYUZSEAKENIG-GFCCVEGCSA-N	321.380	3.515	0	50	DHAA	
Cc1cccc(C(C)C)c1NC(=O)CN(C)C[C@H]1CCCCO1	126194790	XVHILKDFMPUZRU-MRXNPFEDSA-N	318.461	3.558	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)c1cc(C(C)C)n(C)n1	173460189	AHPNIVOYIIZTIF-OAHLLOKOSA-N	305.466	3.974	0	50	DHAA	
COc1ccc(N(C(=O)c2cccc(N)c2)[C@H](C)C2CC2)cc1	178484674	JFTLCHXDKUHWPA-CYBMUJFWSA-N	310.397	3.723	0	50	DHAA	
Cc1cccc2nc(CN(C)Cc3ccc([C@H]4C[C@H]4C)o3)cn12	230070899	RRIMJGXUSMYTRF-DYVFJYSZSA-N	309.413	3.991	0	50	DHAA	
CCc1nc(C(=O)N(CC)c2ccc(C(F)(F)F)cc2)co1	242087928	WAHMBPVUXCWOMG-UHFFFAOYSA-N	312.291	3.923	0	50	DHAA	
CCC[C@H]1C[C@@H]1NC(=O)CCc1ccc(OC(F)(F)F)cc1	253432283	YGEJMWQYOBRISW-JSGCOSHPSA-N	315.335	3.823	0	50	DHAA	
Fc1ccc(Br)c(OC(F)F)c1Br	263623180	FKIQWHUJZNJVOH-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
O=C(Nc1cc2n(n1)CCCC2)N1CCC[C@@H]1c1ccsc1	287304300	JOIDTLPYUJBYJL-CQSZACIVSA-N	316.430	3.650	0	50	DHAA	
CS[C@H]1CCN([C@H](C)c2nc(-c3ccccc3C)no2)C1	296435291	VQZGYOVJKDKTLL-OLZOCXBDSA-N	303.431	3.543	0	50	DHAA	
C[C@H](c1ccc(-c2nc(N(C)C)ns2)cc1)N1CCCCC1	426372502	SBKPFRVFEPBKRQ-CYBMUJFWSA-N	316.474	3.818	0	50	DHAA	
CC[C@H](COC)NC(=O)c1cccc(-c2cc(C)ccc2O)c1	426490017	BMYZLTIQEJLFQV-MRXNPFEDSA-N	313.397	3.522	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)CCc1ncccn1)CCC2	606443431	RUMVXZNOWLZNBE-GOSISDBHSA-N	323.440	3.726	0	50	DHAA	
CCc1ccc(C2=NN([C@H]3CCOC(C)(C)C3)C(=O)CC2)cc1	634621400	GUYKKKUZTQNYSA-INIZCTEOSA-N	314.429	3.533	0	50	DHAA	
Cc1cc(-c2nnc3n2CCCC[C@@H]3C2CCOCC2)c(C)o1	952883855	RZHDGELTJMIUIB-OAHLLOKOSA-N	315.417	3.849	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)[C@@H](CC)n1cccn1	952967790	MCJARWAEAZZDSL-CQSZACIVSA-N	321.808	3.915	0	50	DHAA	
Cc1conc1CNC(=O)N(C)[C@H](C)c1ccc(Cl)cc1	1311193670	ASFSJANOBAFFDU-LLVKDONJSA-N	307.781	3.539	0	50	DHAA	
O=C(Nc1ccc(O)cc1Cl)[C@@H]1C[C@]1(F)c1ccccc1	1470055139	SFTACORDDZIMDO-LRDDRELGSA-N	305.736	3.869	0	50	DHAA	
Cc1cc2nc(CN(C)CC[C@H](O)c3ccccc3)[nH]c2cc1C	1529172081	HGYYBZFTXWDWLQ-IBGZPJMESA-N	323.440	3.735	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2cc(F)ccc2F)C[C@@H](C2CC2)O1	1615738028	KTKUICTZGGYWJY-YOEHRIQHSA-N	323.383	3.775	0	50	DHAA	
Cc1[nH]c2ccccc2c1NC(=O)C[C@H]1NCc2ccccc21	1875358560	AGCNSIWQWVCIPI-QGZVFWFLSA-N	305.381	3.649	0	50	DHAA	
COC(=O)[C@H](OC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	1386242	SZMROFKGANKWSQ-OAHLLOKOSA-N	308.418	3.848	0	50	DHAA	
COc1ccccc1OCCOCCOc1cc(C)ccc1C	2985491	ZQFPTOZZTDBEAM-UHFFFAOYSA-N	316.397	3.786	0	50	DHAA	
CN1C(C)(C)CC(NC(=O)Nc2ccc(F)cc2)CC1(C)C	4895826	WIGGKTGWQLSJFZ-UHFFFAOYSA-N	307.413	3.599	0	50	DHAA	
CCC(C)(C)NC[C@@H](O)c1cc(Cl)c(N)c(C(F)(F)F)c1	5818913	KGOIKOVSEVRHNH-LLVKDONJSA-N	324.774	3.753	0	50	DHAA	in-vitro
Cc1ncccc1NC(=S)Nc1ccc(Br)cc1	5881745	HICVMJZCDWOLFI-UHFFFAOYSA-N	322.231	3.961	0	50	DHAA	
O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Br)s1	6700502	BVMCXCBRDRKSTL-UHFFFAOYSA-N	322.187	3.639	0	50	DHAA	
CCOc1cccc(NS(=O)(=O)c2ccc(SC)cc2)c1	13671932	UOFODIDWFRXBNB-UHFFFAOYSA-N	323.439	3.608	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)COc1ccccc1C(C)(C)C	15684616	HNHQAOOBEYWCDN-BRWVUGGUSA-N	319.489	3.987	0	50	DHAA	
CCCc1ccc(NC(=O)[C@@H]2C3CCC(CC3)[C@@H]2C(=O)O)cc1	17053430	ILIKUTBESPAALJ-MMADZMRASA-N	315.413	3.715	0	50	DHAA	
Cc1ccc(N2CCN(Cc3ccc(F)cc3F)CC2)cc1	55291878	CDOJPKCCMUORJC-UHFFFAOYSA-N	302.368	3.595	0	50	DHAA	
Cc1nsc(NC(=O)N[C@@H]2CCCC[C@H]2c2ccccc2)n1	55343815	BOOQUWGBSFTIKD-UONOGXRCSA-N	316.430	3.694	0	50	DHAA	
CC(C)=CC(=O)NCC[C@H]1CCCN(C2CCCCCC2)C1	67789019	KAJLAUXDEJJENE-QGZVFWFLSA-N	306.494	3.894	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN3CCCn3ccnc3C)[nH]c2c1	72166139	NTOVUBCAHBLRAJ-SFHVURJKSA-N	323.444	3.603	0	50	DHAA	
CC(C)Oc1ccc(C(=O)N2CCC[C@@H]2c2ccccn2)cc1	72419882	NQQRTGRCLKLGRS-GOSISDBHSA-N	310.397	3.846	0	50	DHAA	
CSCc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)o1	77355947	DQCZQLLCSGUQGA-ZDUSSCGKSA-N	319.401	3.911	0	50	DHAA	
O=C(O)c1ccc([C@@H]2CCCN(CCCc3cccnc3)C2)cc1	95382418	VIDZQWLDURJWIP-LJQANCHMSA-N	324.424	3.592	0	50	DHAA	
Cc1ccsc1-c1nc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)c(C)o1	101962035	WOTWYHKIDMZLCO-WDNDVIMCSA-N	318.442	3.508	0	50	DHAA	
CN[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1	148234891	UOLMIGVJKXDEGR-ZIAGYGMSSA-N	315.244	3.596	0	50	DHAA	in-vitro
CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NC1CCCCCCC1	170603931	KWTQQFGEJCPDGV-INIZCTEOSA-N	322.493	3.643	0	50	DHAA	
CCO[C@H]1C[C@H](N(C)C(=O)c2cc3ccc(C)cc3[nH]2)C1(C)C	170636996	DYYQGJMCICNZMC-IRXDYDNUSA-N	314.429	3.752	0	50	DHAA	
Cc1cccc(O)c1NC(=O)CCCOc1ccccc1F	179562587	PJQSQYJXBDVEMJ-UHFFFAOYSA-N	303.333	3.637	0	50	DHAA	
C[C@H](NC(=O)CC1=CCCCC1)[C@@H]1CCCN(C2CCC2)C1	181454930	VSXAAPCHPFVBBF-DOTOQJQBSA-N	304.478	3.646	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)Nc1ccccc1Cl	190625305	VAHCABRGDXSKDC-RISCZKNCSA-N	310.825	3.913	0	50	DHAA	
O=C(Nc1ccc(Oc2nncc3ccccc23)cc1)C(F)F	194841772	FJSCUPDOHKQVNO-UHFFFAOYSA-N	315.279	3.626	0	50	DHAA	
CCc1ccccc1NC(=O)C[C@H](C)N[C@H]1CC[C@@H](SC)C1	221899765	QTNIENXVWLGHLX-CWRNSKLLSA-N	320.502	3.840	0	50	DHAA	
Cc1ccc(F)cc1CN1CC[C@H](OCc2c(C)noc2C)C1	225466188	OAORRPKQJJAVOK-KRWDZBQOSA-N	318.392	3.530	0	50	DHAA	
C[C@@]12C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1	244701327	KEFKVEFAVWWNIX-NDZWQMFASA-N	322.191	3.695	0	50	DHAA	
Cc1c(C)c(C)c(NC(=O)[C@H](N)Cc2ccccc2)c(C)c1C	252571781	YNPZLWGTAJCPTQ-GOSISDBHSA-N	310.441	3.737	0	50	DHAA	
Cc1ccc(F)c(C(=O)NCCCOC2CCCC2)c1Cl	534658217	QUGFEUSTWCMOPD-UHFFFAOYSA-N	313.800	3.867	0	50	DHAA	
COc1ccnc(C(=O)N[C@H](C)CC(C)(C)c2ccccc2)c1	604702930	DWFMFKBRJJBQLC-CQSZACIVSA-N	312.413	3.576	0	50	DHAA	
CC(C)OCc1cccc(-c2ccc([C@@H]3CNCCO3)cc2)c1	629703358	AMKIPDWUZXXMPP-FQEVSTJZSA-N	311.425	3.940	0	50	DHAA	
CCN(Cc1ccc(OCCN2CCCC2)cc1)C1CCC1	678272341	DUIQMJGPBDUBDK-UHFFFAOYSA-N	302.462	3.536	0	50	DHAA	
CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1	935702958	DKOAYDPESFJHEN-UHFFFAOYSA-N	315.335	3.698	0	50	DHAA	
CCN1CCCC[C@@H]1CNCc1ccc(-c2ccccn2)cc1	952979871	BAZHXWBZMROUOR-LJQANCHMSA-N	309.457	3.713	0	50	DHAA	
CC[C@H](SC)c1nc(-c2ncc(Br)s2)no1	1615549448	HTNHUAJKVMJKIE-YFKPBYRVSA-N	320.237	3.770	0	50	DHAA	
CN(Cc1cc(Cl)cc(Cl)c1)CC12CC(C(=O)O)(C1)C2	1615587812	SEJTZLMGJVODMA-UHFFFAOYSA-N	314.212	3.680	0	50	DHAA	
CC(C)n1cncc1-c1nccn1-c1ccc2c(c1)C[C@@H](C)O2	1772808404	PCXUBFRZYBXSQE-CYBMUJFWSA-N	308.385	3.640	0	50	DHAA	
Nc1cn2cc(-c3ccc(-c4ccccc4)cc3F)ncc2n1	1875361137	QQSVCIRLZBSBHJ-UHFFFAOYSA-N	304.328	3.785	0	50	DHAA	
Cc1ccc(-c2ccc(OCc3cc(C(=O)O)on3)cc2)cc1	1875404283	CKZDJUDUUPHAPZ-UHFFFAOYSA-N	309.321	3.927	0	50	DHAA	
c1cc([C@@H]2CCCCN2Cc2ccn(C3CCCCC3)n2)n[nH]1	2325790880	RTHULYALIOXIIU-SFHVURJKSA-N	313.449	3.839	0	50	DHAA	
C[C@@H]1NCCC[C@@H]1C(=O)Nc1cccc([C@H](F)C(F)(F)F)c1	2325795934	GMOGWDOGCBXKPC-XDTLVQLUSA-N	318.314	3.586	0	50	DHAA	
Brc1cccc(-c2nc(-c3ccncc3)no2)c1	91348	APZNOVIGOGKSLS-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
CC(C)OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1	860017	BRFSDCKNFZPNGD-CABCVRRESA-N	321.804	3.813	0	50	DHAA	
CCCOc1ccc(-c2csc(N)c2C(=O)OCC)cc1	1777874	ZEMVHPQRZJIAFM-UHFFFAOYSA-N	305.399	3.963	0	50	DHAA	
COc1cc(CNc2cccc(Cl)c2C)cc2c1OCO2	4989266	ZAZDBKIOYUWPMR-UHFFFAOYSA-N	305.761	3.998	0	50	DHAA	
Cc1cccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)c1	7720168	IABVJMSOHUMCBY-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Br)c1	16551450	QCBPGRWNPALGOA-UHFFFAOYSA-N	316.158	3.578	0	50	DHAA	
c1coc(CN2CCN(Cc3ccc4ccccc4c3)CC2)c1	19900016	LGQSADWOBNNKEZ-UHFFFAOYSA-N	306.409	3.751	0	50	DHAA	
Cc1ccc(OCc2nc3ccccc3n2C2CCNCC2)cc1	36261523	GQXKDLYGMGHBMB-UHFFFAOYSA-N	321.424	3.848	0	50	DHAA	
COc1cc(C)c(-c2nc(Cn3ccnc3C)c(C)o2)cc1C	67854805	PSUQNXUCAVJUSW-UHFFFAOYSA-N	311.385	3.829	0	50	DHAA	
CC(C)Oc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C(C)C	72115928	PXUYEWQPBUISMB-AWEZNQCLSA-N	313.401	3.725	0	50	DHAA	
O=C(Cc1c[nH]c2ccccc12)N1CCCC[C@H]1c1ccccn1	77338596	PZYGLICEVUEKDA-IBGZPJMESA-N	319.408	3.859	0	50	DHAA	
CN(C)Cc1ccccc1-c1ccc(N2CCCCCC2)nn1	97742719	WQHOJDJAGWBJMH-UHFFFAOYSA-N	310.445	3.586	0	50	DHAA	
CC(C)CC[C@@](C)(O)CNc1ncnc2sc3c(c12)CCC3	170637158	URXMKHYGDGKVNW-QGZVFWFLSA-N	319.474	3.779	0	50	DHAA	
CCOc1cccc2cc([C@@H](C)N[C@H](C)c3nccn3C)oc12	182235565	YHOOTHHRGYHKJM-CHWSQXEVSA-N	313.401	3.977	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](C)c3c(C)n[nH]c3C)n2)cc1F	186398948	VHLNAEJBQHRSNK-VIFPVBQESA-N	300.337	3.676	0	50	DHAA	
CCC1=C(C(=O)N[C@@H](CC)c2nc3ccccc3[nH]2)CCCO1	225629717	KJNARWFVHDDDKK-ZDUSSCGKSA-N	313.401	3.605	0	50	DHAA	
O=C(CCc1ccc(C(=O)O)cc1)NC1(c2ccccc2)CCC1	238064691	OJCAKLAZPKIEBL-UHFFFAOYSA-N	323.392	3.513	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(CN2CCC(OC[C@H]3CCCO3)CC2)o1	245566205	SNPFBPXJLNNIRB-OLMNPRSZSA-N	319.445	3.563	0	50	DHAA	
Cc1nnc(CN2CCS[C@H](C)[C@@H]2c2ccccc2)s1	253418547	WMROCJQJCATUCH-IAQYHMDHSA-N	305.472	3.525	0	50	DHAA	
Nc1nc(Cl)cc(NCC2(c3ccc(Cl)cc3)CC2)n1	301142214	GSNHQXBJLFASKV-UHFFFAOYSA-N	309.200	3.509	0	50	DHAA	
CCc1nc(C)cc(N[C@H]2CC[C@H](Nc3ccccn3)CC2)n1	669702697	OBFLUZXUDRCVSE-SHTZXODSSA-N	311.433	3.578	0	50	DHAA	
C[C@H](NCCC1CCN(C)CC1)c1cnc(-c2ccccc2)o1	888098170	CHFBLCQLSCVDLR-HNNXBMFYSA-N	313.445	3.724	0	50	DHAA	
CC[C@H](C)c1ccccc1OCC(=O)N1CC(c2ccncc2)C1	952978912	CIQOMZRRYUPATM-HNNXBMFYSA-N	324.424	3.600	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2cc(-c3ccccc3)no2)c1C	1529196164	VQNOJRGPJJBYIQ-UHFFFAOYSA-N	324.384	3.817	0	50	DHAA	
C[C@@H]1C(=O)N2CCC[C@@H]2CN1Cc1ccccc1-c1ccccc1	1772709440	NGNQDWJQSILSRS-VQIMIIECSA-N	320.436	3.549	0	50	DHAA	
Cc1cc(NC(=O)NC[C@@H]2[C@H]3CC[C@H]32)ccc1-c1ccncc1	1875296281	NRMMSYFSOZVFAA-PIIMJCKOSA-N	307.397	3.835	0	50	DHAA	
c1cc(-c2nc(-c3cn4c(n3)CCCC4)n(C3CCCC3)n2)co1	1875336015	POIGKBLVKRQINL-UHFFFAOYSA-N	323.400	3.853	0	50	DHAA	
Cc1ccc(/C=C/C(=O)N2CCN(c3cccc(C)c3C)CC2)o1	474271	QJDVMDWDGQIUCG-MDZDMXLPSA-N	324.424	3.567	0	50	DHAA	
CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21	1238777	OPWCPOLKIVKSBG-UHFFFAOYSA-N	320.352	3.758	0	50	DHAA	
COc1ccc(OCc2nnc(Nc3ccccc3)s2)cc1	6625001	LEEOPRJBENJIOH-UHFFFAOYSA-N	313.382	3.869	0	50	DHAA	
CCCc1ccc(S(=O)(=O)Nc2ccccc2OCC)cc1	7057432	GUYFLASLPOTCDR-UHFFFAOYSA-N	319.426	3.839	0	50	DHAA	
CO[C@@H]1CCCN(Cc2nc(-c3ccc(C)cc3)oc2C)C1	12585051	QWYZQRMEDBGGEL-MRXNPFEDSA-N	300.402	3.569	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(Br)c1)c1ccccn1	13744658	HOMJNIWLSKBXMY-JTQLQIEISA-N	320.190	3.727	0	50	DHAA	
CCCn1c(=N)n(CCOc2ccc(F)cc2)c2ccccc21	19950086	SLFDADBBLPZUMG-UHFFFAOYSA-N	313.376	3.550	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)CCn1nc(C)c(C)c1C	55414079	VWWWBGWDCYGRLF-UHFFFAOYSA-N	317.433	3.620	0	50	DHAA	
CCN1CC[C@H](CNC(=O)Nc2c(C)cccc2C(C)(C)C)C1	67954803	AVAZGDXGLAMFDJ-OAHLLOKOSA-N	317.477	3.756	0	50	DHAA	
CCSc1ncc(-c2nccn2C2Cc3ccccc3C2)cn1	71746755	ZRCBDKAXEJUNNR-UHFFFAOYSA-N	322.437	3.792	0	50	DHAA	
C[C@@H](c1ccccc1-n1cccn1)n1ccnc1-c1ccco1	72158936	XGWAUHMOMNKVFH-AWEZNQCLSA-N	304.353	3.938	0	50	DHAA	
ClC12[C@H]3CC[C@@H](C3)C1(I)[C@H]1CC[C@H]2C1	101082394	KTHODTMSVVOTRU-JCPPKONASA-N	322.617	3.998	0	50	DHAA	
COc1cccc(C2(NC(=O)c3cc(C)n(C4CC4)c3C)CC2)c1	122559464	TWDHLGBOHYTIBP-UHFFFAOYSA-N	324.424	3.868	0	50	DHAA	
CN(C)c1ncccc1CN[C@@H]1CC2(CCC2)Oc2ccccc21	154776414	PSISDNQBPYRKFU-QGZVFWFLSA-N	323.440	3.684	0	50	DHAA	
Cc1nc(Cl)sc1C(=O)N[C@H](C(C)(C)C)C(F)(F)F	170651912	PSJUGOBOJZELHP-MRVPVSSYSA-N	314.760	3.812	0	50	DHAA	
CN(Cc1cc(CN2CCCC2)cs1)[C@H]1CCOC(C)(C)C1	215805953	QEJALCPRPWVVPP-INIZCTEOSA-N	322.518	3.733	0	50	DHAA	
Cc1cccc(NC(=O)CCN(C)CC[C@H]2CCCCO2)c1C	240662449	PLDXCVOVIRTLIH-QGZVFWFLSA-N	318.461	3.523	0	50	DHAA	
CC[C@@H]1CCCC[C@@H]1OCC(=O)Nc1c(C(F)F)n[nH]c1C	274536299	RRBHVRJMFNDUTQ-MNOVXSKESA-N	315.364	3.580	0	50	DHAA	
O=C(NCc1cccnc1)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@H]21	284951065	DWPNBPPEPGJUDV-IPMKNSEASA-N	321.424	3.559	0	50	DHAA	
Cn1cc([C@@H](NCc2ccnn2C2CCCC2)C(C)(C)C)cn1	449173764	GTCLNWJZVMLKDN-QGZVFWFLSA-N	315.465	3.609	0	50	DHAA	
Cc1ccc(C2=NN(Cc3ccc(F)c(F)c3)C(=O)CC2)s1	614186537	BRDKECHBDYJQIJ-UHFFFAOYSA-N	320.364	3.861	0	50	DHAA	
Oc1cccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1	621436173	NGYJTGSSRUQENM-VQTJNVASSA-N	314.473	3.621	0	50	DHAA	
CCOC(C)(C)C(=O)Nc1ncc(Cc2cccc(F)c2)s1	630775533	WHQLYVAFHNOXHZ-UHFFFAOYSA-N	322.405	3.627	0	50	DHAA	
CCc1noc(C)c1C(=O)NC1(c2ccc(F)cc2F)CCC1	677813252	LUXMRZGXSJYSJJ-UHFFFAOYSA-N	320.339	3.633	0	50	DHAA	
Cc1nc(N2CCO[C@H](c3ccccc3)C2)c2sccc2n1	1166676822	APPNFUYXYVWTHW-HNNXBMFYSA-N	311.410	3.578	0	50	DHAA	
c1ccc(OCc2ccc3c(n2)NCC3)c(CN2CCCCC2)c1	2356141823	RCLXFLLWHYFBIA-UHFFFAOYSA-N	323.440	3.615	0	50	DHAA	
O[C@@H]1C[C@@H]2CCC[C@H](C1)N2Cc1cc(F)cc(C(F)(F)F)c1	2356160130	FBHLBCWHKGXPIZ-FICVDOATSA-N	317.326	3.722	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1cc(Cl)cc(Cl)c1	38684	KJJDJHRRNYTTRI-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
CCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCC2	45238	MGNQKZMGGGDNEM-UHFFFAOYSA-N	309.431	3.788	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2nc3c(s2)CCCC3)c(C)c1	75746	GKJILKJRKGHERB-UHFFFAOYSA-N	316.426	3.656	0	50	DHAA	
O=C(C[C@@H](C(=O)c1ccccc1)n1cccn1)c1ccccc1	105124	BRPOZKPOWBNTPW-KRWDZBQOSA-N	304.349	3.580	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1cccc(C(F)(F)F)c1	278249	GWUZQIJVTPWLKW-UHFFFAOYSA-N	309.331	3.700	0	50	DHAA	
CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC=O	314374	YFXCISZTQLGKSS-UHFFFAOYSA-N	319.382	3.559	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2cccc(Cl)c2)[C@@H](C(=O)O)C1	372523	KOTAEYIGZGZJQW-KGLIPLIRSA-N	307.777	3.726	0	50	DHAA	
O[C@H](COc1ccc(-c2ccccc2)cc1)CN1CCCCC1	463085	CIIGDFNHZWGKAH-IBGZPJMESA-N	311.425	3.579	0	50	DHAA	
COc1cccc([C@@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)c1	523277	ZUATUFKLGFZBPT-SJORKVTESA-N	324.359	3.572	0	50	DHAA	
Cc1cccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)c1	582700	NGWJNKNPHSHBJZ-UHFFFAOYSA-N	309.818	3.615	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)c1ccccc1OC	617208	LQBBAUVOAWZLNR-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)CC(C)C	859314	JFJXEIIOFUIINE-UHFFFAOYSA-N	308.385	3.714	0	50	DHAA	
Nn1c(-c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1	2576516	MNSLOKYTBABVMK-UHFFFAOYSA-N	305.168	3.633	0	50	DHAA	
CC[C@H](Sc1cc(C)ncn1)C(=O)Nc1ccccc1Cl	11903304	QFKYQJYMUUYWAQ-ZDUSSCGKSA-N	321.833	3.948	0	50	DHAA	
O=C(NC[C@H]1CCCN(C2CCC2)C1)c1cccc2ccccc12	12835730	FCHKFAIUZAAVAR-MRXNPFEDSA-N	322.452	3.834	0	50	DHAA	
Cc1cc(NC(=O)[C@H](C)Oc2cc(Cl)ccc2Cl)no1	13327266	JVLLVEDMOWHIRR-QMMMGPOBSA-N	315.156	3.696	0	50	DHAA	
CC(=O)c1ccc(NC(=S)Nc2cc(C)ccc2O)cc1	17024984	ZKSMEMRFPTTXNT-UHFFFAOYSA-N	300.383	3.712	0	50	DHAA	
Cc1c([C@H](C)NC2Cc3ccccc3C2)cnn1-c1ccccc1	19608085	IAGFHECCFKPJSD-HNNXBMFYSA-N	317.436	3.999	0	50	DHAA	
Cc1ccc2nc(NC(=O)C(C)(C)Br)sc2c1	20133141	ARKRWUUZQJZDDI-UHFFFAOYSA-N	313.220	3.717	0	50	DHAA	
C[C@@H]1CN(CCOc2ccccc2-c2ccccc2)C[C@@H](C)O1	20167235	NHWONOABSYXUBC-IAGOWNOFSA-N	311.425	3.842	0	50	DHAA	
Cc1cccc(C(=O)NC[C@@H](c2ccccc2)N2CCCCC2)c1	28291997	IZCCIKREPBZGQD-FQEVSTJZSA-N	322.452	3.952	0	50	DHAA	
COCCN(Cc1cccs1)C(=O)c1ccc2[nH]ccc2c1	55088928	BCEICVBUGJILAG-UHFFFAOYSA-N	314.410	3.518	0	50	DHAA	
Fc1ccccc1CN1CCCN(Cc2ccsc2)CC1	72141931	OWSDXCGSCLTNKQ-UHFFFAOYSA-N	304.434	3.595	0	50	DHAA	
O=C1[C@@H]2CCCN2[C@@H](c2ccccc2)N1c1ccc(Cl)cc1	75403030	XVUBHBUDXQCYBM-DLBZAZTESA-N	312.800	3.850	0	50	DHAA	
C[C@@H](CN1CCCN(C(=O)c2ccccc2)CC1)c1ccccc1	116877102	WJTQVNAUTRCAPV-SFHVURJKSA-N	322.452	3.638	0	50	DHAA	
Cc1cc(C)c(CN[C@@H](CC(=O)O)c2ccsc2)cc1C	170090958	CRXNZJQTJWOUQT-INIZCTEOSA-N	303.427	3.979	0	50	DHAA	
Cc1cccc(C(C)(C)NC(=O)[C@@H]2CCCc3cccnc32)c1	192595065	SKBDEQFSUHQTKG-QGZVFWFLSA-N	308.425	3.861	0	50	DHAA	
C[C@H]1c2cccn2CCN1Cc1csc(-c2ccccn2)n1	193113312	IAUFLAXEGAXXQV-ZDUSSCGKSA-N	310.426	3.583	0	50	DHAA	
CCCCc1nc(CN(C)[C@H](C)c2cccnc2)c(Cl)[nH]1	194627990	YESGTEHCUSWANM-GFCCVEGCSA-N	306.841	3.994	0	50	DHAA	
COC[C@@H](c1ccccn1)N(C)Cc1cc(C)cc(C)c1OC	215202414	UWUBYBQXZJZIHP-SFHVURJKSA-N	314.429	3.527	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc2ncccc2c1)c1ccc(C)cn1	220184617	UMYBXXGLUWXIFZ-MRXNPFEDSA-N	305.381	3.819	0	50	DHAA	
Cc1cccc(NC2CCN(Cc3ccc(C(=O)O)cc3)CC2)c1	263578621	SVJXNMUELUPHID-UHFFFAOYSA-N	324.424	3.770	0	50	DHAA	
CCc1ocnc1C(=O)N1CC[C@@H](c2ccccc2Cl)C1	299796856	OSUWBPPTARHXLQ-LLVKDONJSA-N	304.777	3.520	0	50	DHAA	
CC(C)c1cc(-c2nc([C@@H]3CCOc4ccccc43)no2)n(C)n1	356552990	SQWLVRYBBPIBJT-CYBMUJFWSA-N	324.384	3.508	0	50	DHAA	
CCSc1nc(-c2ccc([C@H](C)N3CCCC3)cc2)n[nH]1	426552324	KVEHDHHSFPLSLR-LBPRGKRZSA-N	302.447	3.741	0	50	DHAA	
Cc1nc(C(C)C)oc1CN1CCCC[C@@H]1c1ccnn1C	428948484	UCNNADSSHTUVOQ-OAHLLOKOSA-N	302.422	3.567	0	50	DHAA	
CC[C@H](c1ccc(F)cc1)n1cnc2ccc(OC)cc2c1=O	670471129	DMPSJCAEFJYCRU-QGZVFWFLSA-N	312.344	3.544	0	50	DHAA	
CCC1CCC(CC(=O)O)(NC(=O)OCc2ccccc2)CC1	686788529	RXCSNVGLSTWZPV-UHFFFAOYSA-N	319.401	3.727	0	50	DHAA	
C[C@H](/C=C/c1ccccn1)NC[C@@H](c1ccco1)N1CCCC1	888099279	YLIWVEGOELKEQW-WADNSWHXSA-N	311.429	3.503	0	50	DHAA	
CC(C)(C)N1CC[C@@H](Nc2ccc(-c3ccc(F)cc3)nn2)C1	1506420822	KPKUOEFMCCXVDN-OAHLLOKOSA-N	314.408	3.567	0	50	DHAA	
O=C(Cc1cccc(F)c1F)Nc1n[nH]cc1-c1ccccc1	1603516457	BNHPBNXGNGTUDR-UHFFFAOYSA-N	313.307	3.536	0	50	DHAA	
CCn1cc([C@@H]2OCCC[C@H]2NCc2ccc(Cl)cc2)cn1	1616039625	SATQSMSPAVYFRG-SJORKVTESA-N	319.836	3.566	0	50	DHAA	
Cc1cc2nccnc2cc1C(=O)N1CC[C@@H](c2ccccc2)C1	1875275981	YAZOQIFWFGSBMH-MRXNPFEDSA-N	317.392	3.568	0	50	DHAA	
O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CC[C@@H]2C[C@H]21	1875313591	QKPSIMBSTWXSCY-NVXWUHKLSA-N	321.424	3.511	0	50	DHAA	
COc1cc(Cl)c(Cl)cc1C(=O)NC[C@@H]1CC[C@H]2C[C@@H]21	1875341544	XLSGIBMVJLKXFO-GUBZILKMSA-N	314.212	3.778	0	50	DHAA	
CN(CCOc1ccc(Cl)cc1)c1ccnc2cnccc12	2325703688	GXHDZTAZUMLZGX-UHFFFAOYSA-N	313.788	3.798	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)O[C@H]2CCCc3nccnc32)o1	2325760336	UOEQTTMLYVQWKL-UCGXRNQMSA-N	324.380	3.827	0	50	DHAA	
C[C@@H](N=c1cccc(-n2ccnc2)[nH]1)[C@@H]1CCCc2ccccc21	2325855847	REHYFKWHOCULDR-WBVHZDCISA-N	318.424	3.610	0	50	DHAA	
O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(Cl)cc1	118839	YPKJBICYXBSDFT-UHFFFAOYSA-N	317.801	3.947	0	50	DHAA	
O=C(NCc1cccs1)c1cc(F)c(Cl)nc1Cl	166915	ZSKSDLXPIZNQKW-UHFFFAOYSA-N	305.161	3.519	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccnc1	182743	OIGLRZFYIUMLOD-UHFFFAOYSA-N	316.320	3.537	0	50	DHAA	
C[C@H](CCc1ccccc1)N1CCN(c2ccccc2F)CC1	279859	KSWHYEJFCPWUJD-QGZVFWFLSA-N	312.432	3.969	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](CC=C(Cl)Cl)C(C)=O)cc1	432854	MJKZHJMBGRLQQO-LBPRGKRZSA-N	316.184	3.548	0	50	DHAA	
C[C@H]1CCc2onc(C(=O)N[C@@H]3CCCc4ccccc43)c2C1	2806994	DDRLPDPZRRPECA-BLLLJJGKSA-N	310.397	3.607	0	50	DHAA	
Cc1cc(S(=O)(=O)N2CCc3ccccc32)c(C)cc1Cl	6527740	HMVJXOSBDXBPKA-UHFFFAOYSA-N	321.829	3.708	0	50	DHAA	
Cc1ccc(-c2cnnc(NCc3csc(C(C)C)n3)n2)o1	11713762	WAYSQORRQKXSJD-UHFFFAOYSA-N	315.402	3.632	0	50	DHAA	
CCCCOc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C)cc1	22078377	COKPFBSWXKLWQT-QFBILLFUSA-N	302.462	3.534	0	50	DHAA	
Fc1cccc(CN2CCN(c3cccc(Cl)c3)CC2)c1	55543332	IIQNKEKSEODNKE-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
COc1ccc2c(c1)O[C@@H](C)CN(Cc1c(F)cccc1F)C2	55576084	REPHDVNGYWDYCG-LBPRGKRZSA-N	319.351	3.757	0	50	DHAA	
CC(C)c1nc(CCCN(C)C)n(-c2cccc(Cl)c2)n1	65527928	AWZUAFWUMNHSBA-UHFFFAOYSA-N	306.841	3.538	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN(C)Cc1ccno1	71760725	KUTQRIYLXKDNIK-UHFFFAOYSA-N	317.776	3.923	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)Nc2ccc(Cl)cc2)C1	72117753	AVSXQKVXXSQBMQ-OKILXGFUSA-N	323.868	3.830	0	50	DHAA	
CC[C@@H](NC(=O)Nc1cccc(C(C)C)c1)c1ccnn1C	97553314	IRVXTTIKBNKGSA-OAHLLOKOSA-N	300.406	3.816	0	50	DHAA	
O=C1[C@H]2[C@@H]3CCCC3=C3CCC[C@H]3[C@H]2C(=O)N1c1ccccc1	103992324	IXKILPKLNITMJR-TVFCKZIOSA-N	307.393	3.703	0	50	DHAA	
CCc1nc2c(s1)[C@@H](N(C)C(=O)c1[nH]c(C)cc1C)CCC2	119045626	OYPYIOFDPBGRND-ZDUSSCGKSA-N	317.458	3.800	0	50	DHAA	
CCN(CC)Cc1ccc(NC(=O)c2scnc2C)cc1	170605300	QTRLKPHXYXVXOK-UHFFFAOYSA-N	303.431	3.546	0	50	DHAA	
CCN(CC)Cc1ccc(C(=O)N[C@H](C)Cc2ccccc2)cc1	196099862	LSIYVDOERTWEAR-QGZVFWFLSA-N	324.468	3.889	0	50	DHAA	
Cc1nc([C@@H]2CCCN(Cc3ccc(-c4ccco4)cc3)C2)n[nH]1	214948794	LCTAVEULDDHDSX-QGZVFWFLSA-N	322.412	3.753	0	50	DHAA	
O=c1cc(CN2CCCC[C@@H]2c2ccccn2)[nH]c2ccccc12	215257041	CXAZKXGMZWVSKV-LJQANCHMSA-N	319.408	3.650	0	50	DHAA	
CSc1cccc(NC(=O)N2CC[C@@H]([C@H]3CCOC3)C2)c1C	241383518	MVXRVLYZSHQFSH-KGLIPLIRSA-N	320.458	3.607	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@H]2c2ccccc2F)nn1C(C)(C)C	241644275	PPQCOXMKIHLSGB-INIZCTEOSA-N	315.392	3.673	0	50	DHAA	
C1C[C@]2(CO1)[C@@H]1[C@@H]3[C@H]4[C@H]5[C@H]6[C@H](CC[C@H]6[C@H]42)[C@H]2[C@@H]4CC[C@@H]1[C@@H]4[C@@H]3[C@@H]52	253596398	QUHROFCTPBXVCA-KUDWEFILSA-N	308.465	3.689	0	50	DHAA	
CCc1c(C(F)(F)F)noc1NC(=O)c1ccc(C)c(F)c1	274719082	UIMRNNQOUJIFQB-UHFFFAOYSA-N	316.254	3.956	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)COCc1ccccc1)c1cccnc1	282100319	PEKWEZJBHXVAJW-OAHLLOKOSA-N	312.413	3.502	0	50	DHAA	
Oc1cccc(CN[C@H]2c3ccccc3CC23CCOCC3)c1	289907476	UMNQRGGQEGAAOL-IBGZPJMESA-N	309.409	3.576	0	50	DHAA	
Cc1nc2ccc(NC(=O)CCCCCn3cccc3)cc2[nH]1	604419388	HRVULHUNRSXLBX-UHFFFAOYSA-N	310.401	3.872	0	50	DHAA	
CC1(C)C[C@H](c2n[nH]c(Cc3cccc(Cl)c3)n2)CCO1	670453434	ZEFPOUKWCURGDX-GFCCVEGCSA-N	305.809	3.722	0	50	DHAA	
CC[C@H](NC(=O)c1onc2c1CCCC2)c1nc(C)c(C)s1	822668902	TZGRGONSARNMNB-LBPRGKRZSA-N	319.430	3.508	0	50	DHAA	
O=C(NC[C@@H]1CCCC2(CCC2)O1)c1c[nH]c2cccc(F)c12	832320958	NEJKNJUUEAOTOL-LBPRGKRZSA-N	316.376	3.529	0	50	DHAA	
CC[C@H](CSC)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1	884256585	DXDCHCYCEISSMP-LOWVWBTDSA-N	324.412	3.502	0	50	DHAA	
Cc1cccc2oc(C(=O)Nc3nc4c(s3)COCC4)cc12	931784918	PFDMSVLTPZNGRG-UHFFFAOYSA-N	314.366	3.523	0	50	DHAA	
C[C@H]1[C@H](COCc2ccccc2)[C@@H]2[C@@H](C)OC(=O)[C@@H]2CC1(F)F	1384882188	PLNMMTCSZQTASX-QVKMIARZSA-N	324.367	3.672	0	50	DHAA	
C[C@H]1C(=O)N2CCC[C@H]2CN1Cc1ccccc1-c1ccccc1	1772701854	NGNQDWJQSILSRS-LPHOPBHVSA-N	320.436	3.549	0	50	DHAA	
CC(C)c1cccc(-c2nc(-c3cccc(C(N)=O)c3)no2)c1	1875354219	RGIURZAJIDRYEG-UHFFFAOYSA-N	307.353	3.626	0	50	DHAA	
c1ccc(C2(c3csc(-c4ccccn4)n3)CCNCC2)cc1	2356165124	UVHUKMWMVLVGEU-UHFFFAOYSA-N	321.449	3.875	0	50	DHAA	
CC(=O)Oc1cccc(C(=O)Nc2nc(C(C)(C)C)cs2)c1	75729	FGZCIBMTWODRIT-UHFFFAOYSA-N	318.398	3.618	0	50	DHAA	
CCc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O	449360	OGXXCAKPMQLCMD-UHFFFAOYSA-N	322.360	3.926	0	50	DHAA	biogenic
CC(=O)c1ccc(N2C(=O)c3cc4ccccc4cc3C2=O)cc1	452083	KGYXQPYOIOSCNZ-UHFFFAOYSA-N	315.328	3.843	0	50	DHAA	
CC[C@H](C)NCCOCCOc1cc(Cl)ccc1Cl	2824123	FTQSZCYIXZUKBK-NSHDSACASA-N	306.233	3.777	0	50	DHAA	
Clc1ccc(OCCCN2CCCC2)c(Br)c1	3003251	CRTDTIVGINWYSM-UHFFFAOYSA-N	318.642	3.967	0	50	DHAA	
CC[C@@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O	5072924	OZHNJRDJRUFEES-SECBINFHSA-N	324.833	3.935	0	50	DHAA	
O=C(NC1CCCCC1)c1cccc(NC(=O)c2ccco2)c1	10279315	YXXFXUMIMNZTPI-UHFFFAOYSA-N	312.369	3.594	0	50	DHAA	
CCCc1ccc2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1	12592719	FZJMRMJGNPJXLA-UHFFFAOYSA-N	312.369	3.954	0	50	DHAA	
CCOc1ccc(CN2CCN(Cc3cccc(C)c3)CC2)cc1	19842279	VZWXKKBKGKGTCJ-UHFFFAOYSA-N	324.468	3.712	0	50	DHAA	
C[C@@H](c1cccc(-c2ncc(F)c(N(C)C)n2)c1)N1CCCC1	65528266	HFGZNGBORVXNQR-ZDUSSCGKSA-N	314.408	3.506	0	50	DHAA	
C[C@H](c1cccs1)N(C)C(=O)c1ccc2sc(N)nc2c1	67833798	MAIGFUZGXCVWGU-SECBINFHSA-N	317.439	3.773	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1Cc1ccc(-c2cc[nH]n2)o1	67909770	WMRFOHYNXIFXAE-HNNXBMFYSA-N	312.373	3.612	0	50	DHAA	
COC(=O)c1cccc(CN2CCCC[C@H]2c2ccccn2)c1	72147501	BPQDEHMQASKPSW-SFHVURJKSA-N	310.397	3.595	0	50	DHAA	
OCC[C@@H]1CCCN1Cc1cccc(OCc2ccccc2)c1	97604098	GRYGUFOCZCHHHR-IBGZPJMESA-N	311.425	3.612	0	50	DHAA	
COC[C@H](NCc1cccnc1Oc1cccc(F)c1)C1CC1	154707538	DYVGQQQWJISVQU-KRWDZBQOSA-N	316.376	3.528	0	50	DHAA	
Cc1ccc(CNc2cc([C@H]3C[C@H](N)C3)nc(C3CC3)n2)s1	243957178	CHDSOJUMGCOGKT-JOCQHMNTSA-N	314.458	3.541	0	50	DHAA	
Cc1ccc(OCc2ccccc2)c(NC(=O)[C@H]2CCOC2)c1	252501299	UDPAWCARUMTXFN-INIZCTEOSA-N	311.381	3.549	0	50	DHAA	
Cc1cc(Cl)c(C(=O)N[C@](C)(CC(=O)O)C(C)C)cc1C	263126645	XMEKDSMCFMWUGD-MRXNPFEDSA-N	311.809	3.576	0	50	DHAA	
O=C(Nc1nc(C2CC2)cs1)c1cccc([C@@H]2CCOC2)c1	270461535	JIZQKTTYPBXQCL-CQSZACIVSA-N	314.410	3.777	0	50	DHAA	
Clc1cnc2[nH]c(SCc3cnoc3C3CC3)nc2c1	271332628	ATVDYCJDVDJIOT-UHFFFAOYSA-N	306.778	3.769	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2CN(C)C(=O)c1ccoc1C	328631041	QMIWIPNSXNQJDO-GFCCVEGCSA-N	304.415	3.545	0	50	DHAA	
Cc1cccc(-c2nnc([C@@H](C)N(C)Cc3cc(C)on3)o2)c1	363094712	HSBWJDQVMFTDCS-CYBMUJFWSA-N	312.373	3.534	0	50	DHAA	
Cc1nnc(CN2CCC[C@H]2C[C@@H]2CCCc3ccccc32)n1C	365227483	KPSMYOSQEMLFLB-ROUUACIJSA-N	324.472	3.598	0	50	DHAA	
C[C@@H](c1cccnc1)N1CCC(c2ccccc2C(=O)O)CC1	375368672	UANXPJNPCYSAPB-AWEZNQCLSA-N	310.397	3.720	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)C[C@H](N)c2ccccc2)cc1	378204603	WMZMXVNUTHYRKV-RBUKOAKNSA-N	308.425	3.749	0	50	DHAA	
Cc1ccc2c(c1)CC[C@H](c1nc(-c3cccnc3C)no1)O2	888102448	BHRMNZSIRBFMHY-MRXNPFEDSA-N	307.353	3.815	0	50	DHAA	
C[C@@H](c1noc(-c2ccc(P(C)(C)=O)cc2)n1)c1ccco1	904111015	LVOMJZJOXOLLIT-LLVKDONJSA-N	316.297	3.729	0	50	DHAA	
COCCOC1CCN(c2ccc3cc(Cl)ccc3n2)CC1	1506396189	QGNHWURFPIDNDS-UHFFFAOYSA-N	320.820	3.520	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@H]1c1cccc(F)c1	1775977333	YBTBFXCJFDJCCF-WZGPROSRSA-N	309.384	3.849	0	50	DHAA	
C=CC(=O)N(Cc1ccccc1COC)[C@@H]1CCCC(F)(F)C1	1875382909	WXVOVOMZAXGIRV-MRXNPFEDSA-N	323.383	3.926	0	50	DHAA	
C[C@@H](NC(=O)c1cccc(-c2cc[nH]n2)c1)[C@H]1C[C@H]2CC[C@H]1C2	2325865033	KFRLCYBDRKFFAO-XJIUQZFPSA-N	309.413	3.631	0	50	DHAA	
CCCn1c([C@@H](O)c2ccc(OCC)cc2)nc2ccccc21	79084	FPRFPKKBBMYQFO-SFHVURJKSA-N	310.397	3.927	0	50	DHAA	
O=C(NCc1ccco1)[C@H]1CC1(c1ccccc1)c1ccccc1	233541	KLTMBDIVOFXEJE-LJQANCHMSA-N	317.388	3.902	0	50	DHAA	
CCOC(=O)[C@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1	240215	DBEBOPPCSHAHAM-LBPRGKRZSA-N	316.228	3.769	0	50	DHAA	
O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2	299771	ZEWLGPFHBSBEEG-UHFFFAOYSA-N	302.329	3.868	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)cc1)c1cccc(Cl)c1	361170	ZYNUYWVHZRKYBV-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
COc1ccc(-c2cc(=O)oc3c(C)c(OC(C)=O)ccc23)cc1	451628	QHRRAZCJTUCZIF-UHFFFAOYSA-N	324.332	3.702	0	50	DHAA	biogenic
CCc1ccc(C(=O)Nc2ccc(Br)c(C)n2)cc1	566802	FYYDLEQFZFNGOZ-UHFFFAOYSA-N	319.202	3.967	0	50	DHAA	
COc1ccc([C@@H](C)NC(=S)NCc2ccc(C)cc2)cc1	611498	PDEALNCLAGSMQF-CQSZACIVSA-N	314.454	3.729	0	50	DHAA	
CCCCc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1	2180529	PIKGHCNWMPNUPD-UHFFFAOYSA-N	308.381	3.737	0	50	DHAA	
O=C(NCc1ccc(F)cc1)c1ccc(Br)s1	2761298	QOCVEVBFHHFVEY-UHFFFAOYSA-N	314.179	3.580	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccnc1-c1nc2ccccc2s1	6662397	RCUGGRSIKFPWOR-NSHDSACASA-N	311.410	3.887	0	50	DHAA	
CCc1ccccc1NC(=O)[C@@H]1CC(c2ccccc2F)=NO1	6738398	IJTSAMADUBIHBQ-KRWDZBQOSA-N	312.344	3.520	0	50	DHAA	
Cc1cccc(C)c1Oc1ncccc1CNC(=O)C1CCC1	11667879	UJQBOSJLXUBMJE-UHFFFAOYSA-N	310.397	3.907	0	50	DHAA	
O=C(CSc1ccccn1)Nc1ccc(C(F)(F)F)cc1	12958431	DYTVKYLHHYSWEY-UHFFFAOYSA-N	312.316	3.831	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1	22462995	SSOAYAVMCRGRPE-UHFFFAOYSA-N	322.368	3.783	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cn(C)c3ccccc23)c1	55371183	LOVDOJKOCCQPFX-OAHLLOKOSA-N	321.424	3.585	0	50	DHAA	
COC[C@@H](Nc1cc(C)nc(-c2ccccc2)n1)c1ccccn1	65490534	PGBWJORLXWOYJC-QGZVFWFLSA-N	320.396	3.647	0	50	DHAA	
Cc1ccc2c(c1)c(Cn1cc(-c3sccc3C)nn1)nn2C	67712592	HIWOYXUQKYIVOC-UHFFFAOYSA-N	323.425	3.558	0	50	DHAA	
CCCCc1nc(CN2CC(Oc3c(C)cccc3C)C2)c[nH]1	72164728	ABGGYNJPCCKJNX-UHFFFAOYSA-N	313.445	3.632	0	50	DHAA	
CCc1cc(CN2CCC[C@H]2c2nc(-c3ccccc3)no2)on1	77454659	OLJCLVZNELFYTK-INIZCTEOSA-N	324.384	3.624	0	50	DHAA	
O=C(O)c1cccc([C@H]2CCCN(CCCc3cccnc3)C2)c1	95382387	ZQCMPVMWYRILPF-IBGZPJMESA-N	324.424	3.592	0	50	DHAA	
Cc1cc(NC(=O)N(Cc2cnn(C)c2)CC(C)C)ccc1F	96164090	WBMSCKZIHHMPDD-UHFFFAOYSA-N	318.396	3.558	0	50	DHAA	
CCSc1ncc(CN2CC[C@H](c3ccc(F)cc3)C2)cn1	97594754	NOWFSPXFNZLJFD-HNNXBMFYSA-N	317.433	3.717	0	50	DHAA	
CCNC(=O)c1ccc(-c2cccc([C@@H](C)N3CCCC3)c2)nc1	97654106	ASOMQDZEMJHERH-OAHLLOKOSA-N	323.440	3.655	0	50	DHAA	
Cc1ccc(C[C@H]2CCCN2C(=O)c2cc(C(C)C)on2)cc1	121989412	LWFBEKBRSKMPGX-MRXNPFEDSA-N	312.413	3.954	0	50	DHAA	
O=C(c1cc2ccccc2s1)N1CCCC[C@H]1c1ncon1	124131786	BQSMHTDYWWNERA-LBPRGKRZSA-N	313.382	3.652	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1CCc2ccccc2[C@@H]1C	131491005	IAYHEZPRLIMDSJ-DOMZBBRYSA-N	311.429	3.666	0	50	DHAA	
CCc1nc2c(s1)[C@@H](N(C)C(=O)Nc1cccnc1)CCC2	132711919	UAFPLUPUYDWUNZ-ZDUSSCGKSA-N	316.430	3.642	0	50	DHAA	
COc1cc(OC)c(OC)cc1CN1CCC[C@@H]2CCCC[C@@H]21	138641027	PHDCCNHDMFKQIP-HOCLYGCPSA-N	319.445	3.867	0	50	DHAA	
O=C[C@H](Br)c1cc2cc(Br)ccc2o1	168650019	PZNZUUKKHPZBPF-QMMMGPOBSA-N	317.964	3.830	0	50	DHAA	
O=C(Nc1ccc(Cl)nc1)N1CC[C@@H](Cc2ccccc2)C1	175505289	CWHRUXZIAMKSAC-AWEZNQCLSA-N	315.804	3.832	0	50	DHAA	
COc1ccc(NC(=O)[C@]2(C)CCCc3ccccc32)cc1O	195208263	IGKGSOLMGIHRSJ-LJQANCHMSA-N	311.381	3.634	0	50	DHAA	
Cn1ccc2ccc(CN3CCCC[C@H]3CCn3cccn3)cc21	215443831	YYUYPQVWNJTVSC-IBGZPJMESA-N	322.456	3.820	0	50	DHAA	
COc1cccc(-c2ccc(-c3ccc(F)cc3)nn2)c1OC	216176922	AXTKKMYBGFCWRZ-UHFFFAOYSA-N	310.328	3.967	0	50	DHAA	
Cc1nnc(CN(Cc2ccc(Cl)cc2F)C(C)(C)C)o1	225450679	POKSTLOHSHYPHU-UHFFFAOYSA-N	311.788	3.971	0	50	DHAA	
CC[C@@H](CNC(=O)c1ccc(OC)cc1)c1ccc(F)cc1	227154695	QGFRPKYLSHAEKJ-ZDUSSCGKSA-N	301.361	3.758	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]2C1	239025561	BTTQZUYLTAOLGJ-BBBLOLIVSA-N	312.196	3.919	0	50	DHAA	
Cc1nc([C@H](C)N2C[C@@H](O)[C@H](C)C2)oc1-c1ccc(Cl)cc1	239637037	BIJMNULQGKGOPZ-IFUGULHKSA-N	320.820	3.677	0	50	DHAA	
Cc1cn2c(n1)CC[C@@H](NCCCc1c(F)cccc1Cl)C2	253419698	BGPSUCGZIRDMGI-CYBMUJFWSA-N	321.827	3.521	0	50	DHAA	
CC(C)c1cc(NC(=O)N2Cc3ccccc3OC[C@H]2C)no1	272767012	BJQPALKYLVQVPQ-GFCCVEGCSA-N	315.373	3.613	0	50	DHAA	
COc1ccc(NC(=O)c2nc(C)oc2C)c(C(F)(F)F)c1	293437179	SWKQVLCNLUXLBF-UHFFFAOYSA-N	314.263	3.571	0	50	DHAA	
CC[C@H]1C=CCN1C(=O)c1ccc(CN2CCCCCC2)cc1	299795218	LRTKRRFMPHAWRK-IBGZPJMESA-N	312.457	3.853	0	50	DHAA	
Cc1ccsc1CN(C)C[C@@H]1CCN(C)[C@H]1c1cccnc1	328638599	PGEMHESUNAATTI-WMZOPIPTSA-N	315.486	3.576	0	50	DHAA	
N=C(O)[C@H]1CCC[C@H](C(=O)N2CCc3cc(Cl)ccc32)C1	332040318	XUOKYQKLFSPDDX-RYUDHWBXSA-N	306.793	3.571	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@H]2CCCc3ccccc32)c(C)nc1C	332307217	GGNWVXCYIWOMKH-IBGZPJMESA-N	322.408	3.708	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC[C@@H]2c2nc3ccccc3o2)nc1	753204556	XLWKYKPYLXZXNE-MRXNPFEDSA-N	321.380	3.899	0	50	DHAA	
C[C@H](NCc1ccc(C(C)(C)O)cc1)c1ccncc1Cl	817583908	NDNLHCVYMUCHIM-LBPRGKRZSA-N	304.821	3.813	0	50	DHAA	
O=C(N[C@@H]1CCCc2cccnc21)c1cc(Cl)nc(Cl)c1	885375501	KFBRQWGAOACFCY-LLVKDONJSA-N	322.195	3.591	0	50	DHAA	
CN(C)CCOc1ccccc1-c1cc(Cl)c(O)cc1F	1245672157	QERURUIYBPSLQF-UHFFFAOYSA-N	309.768	3.792	0	50	DHAA	
Cc1nc2ccccc2nc1SCc1cc(Cl)n(C)n1	1458895069	FUPOOURJZNFJQR-UHFFFAOYSA-N	304.806	3.617	0	50	DHAA	
C[C@@](CO)(NCc1ccc2c(c1)CCCC2)C1CCCCC1	1461231453	HXMFYQVJKVJLGV-FQEVSTJZSA-N	301.474	3.986	0	50	DHAA	
Cc1ccc(NC(=O)CCNc2ncc(Cl)cc2F)c(C)c1	1529189329	MFFNEYFEHNAMOI-UHFFFAOYSA-N	321.783	3.932	0	50	DHAA	
Cc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2CCC(=O)O)c(Cl)c1	2325762620	ZHZWOXWGQFBYNX-IUODEOHRSA-N	323.820	3.802	0	50	DHAA	
O=C(NC[C@@H]1CC[C@@H]1c1ccccc1)c1cc2c([nH]1)CCCC2	2325822539	AVNDZNQXHCYTFO-DLBZAZTESA-N	308.425	3.817	0	50	DHAA	
O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21	117280	JQOJTWXQAXZNNN-UHFFFAOYSA-N	302.333	3.958	0	50	DHAA	
O=C(Nc1ccccc1)c1cccc(I)c1	296222	JXMRRTREAZUGIR-UHFFFAOYSA-N	323.133	3.544	0	50	DHAA	
COc1ccc(C)cc1NS(=O)(=O)c1ccc(Cl)s1	470450	RKMYFJGHSUYPAT-UHFFFAOYSA-N	317.819	3.519	0	50	DHAA	
COc1ccccc1-n1c(S)nnc1-c1ccc(Cl)cc1	477326	ZJCHKCRSSXXCFR-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	
CC(=O)Nc1cccc(Oc2ccc(-c3noc(C)n3)cc2)c1	803266	IEDQOSUJWFLEGQ-UHFFFAOYSA-N	309.325	3.796	0	50	DHAA	
Cc1cc(OC(=O)c2ccccc2)c2c3c(c(=O)oc2c1)CCC3	1062615	IAZOZYVJELNTMR-UHFFFAOYSA-N	320.344	3.809	0	50	DHAA	
C#C[C@]1(O)C=C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC	1482075	SIGSPDASOTUPFS-PZAQWVNCSA-N	310.437	3.659	0	50	DHAA	biogenic,in-vitro
O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(F)cc1	2069033	NBZBYTRKXVDUEC-NTEUORMPSA-N	301.704	3.824	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1	4740622	LNHYRDHXUPSNQF-OAHLLOKOSA-N	324.424	3.786	0	50	DHAA	
CSc1ncc(Cl)c(C(=O)Nc2ccc(C)cc2C)n1	6697389	BYVLYSIYNKTQDU-UHFFFAOYSA-N	307.806	3.721	0	50	DHAA	
CC1(C)C(C(=O)N2CCC[C@H](Nc3ccc(F)cc3)C2)C1(C)C	11663123	JRRSQVJVGIOJBL-HNNXBMFYSA-N	318.436	3.911	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	12138620	CRNGZXTZXZAXPQ-UHFFFAOYSA-N	311.385	3.813	0	50	DHAA	
Cc1ccc(C2(c3noc(CN4CCCC4)n3)CCCC2)cc1	12479613	MHXAYWVECCYVSP-UHFFFAOYSA-N	311.429	3.834	0	50	DHAA	
Cc1nn(S(=O)(=O)c2ccc(C(C)C)cc2)c(C)c1Cl	17052236	OQHLGLJTGZBXRT-UHFFFAOYSA-N	312.822	3.514	0	50	DHAA	
COc1cc(CNc2ccc(Br)cc2)ccc1O	19922944	FWOZMAKZLCYONA-UHFFFAOYSA-N	308.175	3.775	0	50	DHAA	
CC(C)n1cc(CN[C@@H]2CCCN(CC3CCCCC3)C2)cn1	20351525	ZJGQTHALYHBPOP-LJQANCHMSA-N	318.509	3.598	0	50	DHAA	
Cc1ccnn1CCc1nc(-c2ccc(F)cc2F)cs1	20606189	QYLRQPWMIUXWMN-UHFFFAOYSA-N	305.353	3.836	0	50	DHAA	
CC(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1	49318629	QHNATQUGXSUBRF-HNNXBMFYSA-N	304.187	3.675	0	50	DHAA	
c1ccc([C@@H]2CCCN2Cc2cccc(Cn3cccn3)c2)nc1	65454859	FHNJNFBZLOMIJR-FQEVSTJZSA-N	318.424	3.664	0	50	DHAA	
CC(=O)c1cccc(COC(=O)Cc2cc(F)c(F)cc2F)c1	119420758	BKEQSUHNWVJIIN-UHFFFAOYSA-N	322.282	3.592	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cc(O)n1	180241052	OPFWJRKAZMJGLJ-INIZCTEOSA-N	310.397	3.506	0	50	DHAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccccc1)Nc1ccsc1	189446351	LXUMGDRXXJBSCO-ZFWWWQNUSA-N	302.399	3.647	0	50	DHAA	
O=C(NCc1ccc(Cl)s1)N[C@@H]1CCCc2occc21	192927767	IENLPSXIMNVKPY-LLVKDONJSA-N	310.806	3.871	0	50	DHAA	
Cc1ncc(Cl)c(C(=O)O[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)n1	242047895	VQYBXKRGCIRWHA-GOONRYMUSA-N	308.809	3.666	0	50	DHAA	
CC[C@@H](NC(=O)Cc1nc(C)sc1C)c1nc(C)c(C)s1	244882909	YBJTVJVVFPJXFT-GFCCVEGCSA-N	323.487	3.643	0	50	DHAA	
Cc1ccc(-c2cc(CN[C@H](CCO)c3ccccc3)on2)cc1	271695310	RNHFYVRFGHXQHN-LJQANCHMSA-N	322.408	3.863	0	50	DHAA	
Cc1nc2c(n1[C@@H]1CCN(c3ccncc3Cl)C1)CCCC2	275411117	QQWGHRBMZFHIBY-CYBMUJFWSA-N	316.836	3.570	0	50	DHAA	
COc1cccc(C)c1C(=O)N[C@H](c1ncccc1C)C1CC1	299775944	MBKCGDPHCJXZLU-SFHVURJKSA-N	310.397	3.588	0	50	DHAA	
CC[C@H](NC(=O)N(C)Cc1ccoc1)c1ccc(OC)cc1	339533133	PLQUNRKNOWVORP-INIZCTEOSA-N	302.374	3.581	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1[C@@H](C)Cc2cc(F)ccc2[C@H]1C	355014079	QHTQMUSEGYUDTB-CMPLNLGQSA-N	316.376	3.507	0	50	DHAA	
C=CC(=O)N(Cc1ccc(OC)c(OC)c1)[C@H]1CCCC[C@@H]1C	408525954	XHGOCZXDFMCKLF-HOCLYGCPSA-N	317.429	3.797	0	50	DHAA	
COc1cccc2c(C)cc(NCC[C@@H]3CCCOC3)nc12	534577739	FQPWZHXEBBDWBI-AWEZNQCLSA-N	300.402	3.780	0	50	DHAA	
O=C(NC1CCC(F)(F)CC1)N[C@@H]1CCCOc2ccccc21	677763099	WOYRENWPRLRJMW-CQSZACIVSA-N	324.371	3.777	0	50	DHAA	
CCc1ccc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)s1	864189831	QOKRDPSPTKDCLI-UONOGXRCSA-N	315.394	3.751	0	50	DHAA	
CCO[C@@H](c1nc(-c2cccc(Cl)c2OC)no1)C1CC1	904185825	IKBHBEPEVJOHQZ-GFCCVEGCSA-N	308.765	3.886	0	50	DHAA	
Cc1cnn(C2CCCC2)c1NC(=O)Cc1cccc(F)c1F	1529168768	KOHARLQIUQHNBN-UHFFFAOYSA-N	319.355	3.766	0	50	DHAA	
CN(C(=O)CC1(C(=O)O)CC1)c1ccc(-c2ccccc2)cc1	1875318080	DERHLVIPBLSIAL-UHFFFAOYSA-N	309.365	3.571	0	50	DHAA	
C[C@H](NCc1ccsc1-n1cccc1)c1cncc(F)c1	2325742480	JSCBEXLPGOHNLJ-LBPRGKRZSA-N	301.390	3.924	0	50	DHAA	
CC1(C)CN(Cc2cccc(-c3ccccn3)c2)C[C@@H]1CC(=O)O	2325787912	BKFKNJQZEHLNDY-KRWDZBQOSA-N	324.424	3.681	0	50	DHAA	
CC1CCC2(CC1)CCN2C(=O)c1scnc1C(F)(F)F	2325800222	YDGTWRKDGZXTIU-UHFFFAOYSA-N	318.364	3.957	0	50	DHAA	
c1cc(OCCCn2ccnc2)cc(-c2ocnc2CC2CC2)c1	2356167064	HGSBRTWKPUYSNB-UHFFFAOYSA-N	323.396	3.960	0	50	DHAA	
Cc1ccc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)c1C	299111	JWNPBTVQOKCACC-UHFFFAOYSA-N	314.410	3.507	0	50	DHAA	
Cc1cc(OCc2nc(-c3ccccn3)no2)ccc1Cl	355395	AUEWQCOIMYMVNQ-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
Clc1cccc(-c2nnc3sc(-c4cccnc4)nn23)c1	383165	SANYLFMVLWQQPA-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
O=C(/C=C/c1ccccc1)NC(=S)Nc1cccc(Cl)c1	443239	OEUSVYWMEYISRP-MDZDMXLPSA-N	316.813	3.866	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c1	462051	OUNKCCOKKNZCAC-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
O=C(Nc1nccs1)c1cccc2c1-c1ccccc1C2=O	619577	VWWVORHNTPFOFN-UHFFFAOYSA-N	306.346	3.607	0	50	DHAA	
O=C1c2ccccc2SCC12COC(c1ccccc1)OC2	1391206	KPLYKHKJNQKVSK-UHFFFAOYSA-N	312.390	3.707	0	50	DHAA	
O=C(/C=C(\c1ccccc1)n1cncn1)c1ccc(Cl)cc1	4996451	MXIKIYSMZSQCQH-MHWRWJLKSA-N	309.756	3.704	0	50	DHAA	
Cc1cc(=O)[nH]c(SCCOc2ccc(C(C)(C)C)cc2)n1	5095267	JELSFJJIGQXGLA-UHFFFAOYSA-N	318.442	3.547	0	50	DHAA	
Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(C(N)=O)cc1	12274744	HPWYAKGKOOHDGX-UHFFFAOYSA-N	320.348	3.606	0	50	DHAA	
C[C@H]1CCc2c(C(=O)N[C@H](C)c3ccncc3)csc2C1	16602996	MVNQJYROBYUJLM-NWDGAFQWSA-N	300.427	3.759	0	50	DHAA	
Fc1ccccc1-c1n[nH]c2c1CN(C/C=C/c1ccco1)CC2	19852007	OSMQMBVCYFYIKT-HWKANZROSA-N	323.371	3.880	0	50	DHAA	
COc1cc(Br)c2ncccc2c1Br	38537859	WMNDQHFHVXYHJT-UHFFFAOYSA-N	316.980	3.768	0	50	DHAA	in-vitro
CCCc1nc(CN[C@H]2CCc3ccc(OC)cc3C2)cs1	67833787	BLIMTGPHLHJYNS-HNNXBMFYSA-N	316.470	3.751	0	50	DHAA	
Cc1nnc(-c2cccc(-n3ccnc3-c3ccncc3)c2)s1	71745352	CHTBORGHNOFNFB-UHFFFAOYSA-N	319.393	3.761	0	50	DHAA	
COc1ccc(-c2ncccc2C(=O)N2CCCCC2)cc1F	97696190	PWABVGLOJSKJMG-UHFFFAOYSA-N	314.360	3.522	0	50	DHAA	
Fc1ccc(C2=C[C@@H](c3ccc(F)cc3)n3ncnc3N2)cc1	100622312	UBCOKPJYLUGCKP-INIZCTEOSA-N	310.307	3.612	0	50	DHAA	
C[C@H]1[C@H]2C=C[C@H]([C@@H]1C(=O)N(C=O)c1cccc(Cl)c1)C21CC1	103216822	MUPWWESKFYTUIR-AEAUEXCSSA-N	315.800	3.678	0	50	DHAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)Cc2ccc(O)cc2)C1	133785349	PCINSGHUHAREFZ-HXUWFJFHSA-N	309.409	3.515	0	50	DHAA	
CCCOc1ccc(NC(=O)C[C@@H]2CCCOC2)cc1Cl	192802633	OJODLWWXQYPVFO-LBPRGKRZSA-N	311.809	3.884	0	50	DHAA	
C[C@H](CO)N(Cc1ccc(C(F)(F)F)cc1)C1CCCC1	225570573	WRJXEJOKBRFYRC-GFCCVEGCSA-N	301.352	3.831	0	50	DHAA	
FC(F)(F)c1c(Br)ccnc1Br	238563022	JDHDPJBTMKXLQU-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
Cc1ccc([C@H](C)N(C)C(=O)c2cn3c(n2)CCCC3)c(C)c1	240333606	FEFGLKXKQGLHDO-HNNXBMFYSA-N	311.429	3.669	0	50	DHAA	
CC(C)c1nnsc1CN1CCCC[C@@H]1c1ccccn1	252483678	FGVGOJRDALRHIN-CQSZACIVSA-N	302.447	3.784	0	50	DHAA	
CCC[C@@H](CC)S(=O)(=O)N[C@H](C)c1ccc(F)c(F)c1	252508067	XBWLADWMFASOPC-ZYHUDNBSSA-N	305.390	3.524	0	50	DHAA	
COc1ccncc1CN[C@@H](C)c1cc2cccc(OC)c2o1	287840567	QPPDCOZCXOMYHH-LBPRGKRZSA-N	312.369	3.696	0	50	DHAA	
Cc1cc(C(=O)N2CC=C(c3ccccc3)C2)c(C)n1C1CC1	355008906	XSICNUNFHPTSQL-UHFFFAOYSA-N	306.409	3.979	0	50	DHAA	
c1ccc(-c2cc(CN3CCC[C@@H](c4ccncn4)C3)no2)cc1	375680114	ZHFSMFHAVQQLHI-MRXNPFEDSA-N	320.396	3.511	0	50	DHAA	
Cc1[nH]nc(C2CC2)c1-c1ccc([C@@H](C)N2CCOCC2)cc1	426440199	AIPHDWSXORCCMJ-CQSZACIVSA-N	311.429	3.656	0	50	DHAA	
COc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)ncc1F	534590114	LPBUVMPAQDSDPT-ZDUSSCGKSA-N	315.392	3.838	0	50	DHAA	
CC(C)Oc1cncc(-c2ccc(F)cc2CCC(=O)O)c1	901077039	PNVTZMDZPAXOOH-UHFFFAOYSA-N	303.333	3.692	0	50	DHAA	
CCO[C@@H](c1noc(-c2cc(O)nc3ccccc23)n1)C(C)C	904124877	FXKOWLKBKNODDY-OAHLLOKOSA-N	313.357	3.724	0	50	DHAA	
Cc1ccc(C(=O)N2CC(c3ccc(F)cc3)C2)c(C2CC2)n1	1330803730	IXDQOFHHITXJTF-UHFFFAOYSA-N	310.372	3.646	0	50	DHAA	
Cc1cncc(N[C@@H](c2cccnc2)c2ccc(C)c(C)c2)n1	1529155667	YKBBAHYFAPTCJF-LJQANCHMSA-N	304.397	3.998	0	50	DHAA	
Cc1cc(O)c(Cl)cc1C(=O)N1CCC2(CC1)CC2(F)F	1775989102	DBWAONLTYBQHKG-UHFFFAOYSA-N	315.747	3.615	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)NC1CC(c2ccccc2)C1	2325730826	VMVQQAURGYYTHX-UHFFFAOYSA-N	306.369	3.631	0	50	DHAA	
Cc1nn(C(=O)c2cccc(Cl)c2)c(N)c1-c1ccccc1	106490	NQZQJPRIYFMRRT-UHFFFAOYSA-N	311.772	3.783	0	50	DHAA	
CCOc1cccc(C(=O)Nc2ccc(NC(=O)CC)cc2)c1	444578	GGKKJOMCCFNRGT-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCCOc1ccc(/C=C/C(=O)NCCc2ccccc2)cc1	1777983	STDZWKNSHVQWLE-JLHYYAGUSA-N	309.409	3.848	0	50	DHAA	
CC1CCN(CCOCCOc2ccc(C(C)C)cc2)CC1	2957636	DINYQNXFFKERCH-UHFFFAOYSA-N	305.462	3.937	0	50	DHAA	
O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccc(F)c1	2995948	OGOYOBKABZYHQN-UHFFFAOYSA-N	305.177	3.774	0	50	DHAA	
COc1cc(C=O)ccc1OCCCCOc1ccc(F)cc1	4701963	ZJNJYUYWVKKXLS-UHFFFAOYSA-N	318.344	3.885	0	50	DHAA	
CC(C)c1ccc(C(=O)Nc2ccccc2C(=O)N(C)C)cc1	10451579	OSFCYJCGZAJNTO-UHFFFAOYSA-N	310.397	3.764	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1	12883404	UXRXBUNSLNSLSY-OKILXGFUSA-N	309.475	3.651	0	50	DHAA	
COc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1	13823937	GGFQQRXTLIJXNY-AATRIKPKSA-N	300.354	3.891	0	50	DHAA	in-vitro
Cc1ccnc(NC(=O)COc2cccc(Cl)c2Cl)c1	16602878	JQOVVMWKKAUWBV-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
Clc1ccc(-c2cc(-c3ccncc3)n3ncnc3n2)cc1	19960954	AZBYLAPHZFICAK-UHFFFAOYSA-N	307.744	3.507	0	50	DHAA	
Cc1cc(C)c2nc(C)cc(CN(C)Cc3nc(C)c[nH]3)c2c1	20542460	BURQSJJRDVGFAF-UHFFFAOYSA-N	308.429	3.824	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)NC2CCCCC2)on1	35511454	WIDSJANRBOQOPA-OAHLLOKOSA-N	305.422	3.977	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN(C)CC1(CO)CC1	67975201	ZVXJVZBCJKOTEA-UHFFFAOYSA-N	320.820	3.508	0	50	DHAA	
CC(C)(C)C[C@H](NC(=O)c1ccc2[nH]cnc2c1)c1cccnc1	67983358	WESWZZMOHSPXSX-KRWDZBQOSA-N	322.412	3.865	0	50	DHAA	
COc1cccc(C(=O)c2cc(Cl)ccc2NC(C)=O)c1	71770402	HWYZWWSGICPSRW-UHFFFAOYSA-N	303.745	3.538	0	50	DHAA	
O=C(CC1CCCC1)Nc1ccc(OC[C@H]2CCCO2)cc1	72442032	YRRXHGIRIVZDJL-QGZVFWFLSA-N	303.402	3.763	0	50	DHAA	
CCCOc1ccccc1[C@H](C)NC(=O)c1csc(C)n1	96141799	QKZFQUYWUUPFQZ-NSHDSACASA-N	304.415	3.731	0	50	DHAA	
CCCn1nc(COc2ccccc2OC)nc1[C@@H](C)SC	96148743	UYCZBPSOBLIQNB-GFCCVEGCSA-N	321.446	3.700	0	50	DHAA	
CC1(C)C[C@@H]1C(=O)N(Cc1ccncc1)Cc1ccc(F)cc1	97698770	ZJKBFYWUBWQNJS-QGZVFWFLSA-N	312.388	3.796	0	50	DHAA	
CN(C(=O)[C@H](N)c1ccccc1)[C@H]1CCC[C@H]1Cc1ccccc1	170070860	FEELPSFIJDRPPC-SLFFLAALSA-N	322.452	3.556	0	50	DHAA	
O=C(OC1CCCCCC1)c1cccc(OCC(F)(F)F)n1	170635147	JCPHIUKLYVLPJB-UHFFFAOYSA-N	317.307	3.902	0	50	DHAA	
COCCC(=O)N(Cc1cccs1)c1ccc(F)cc1F	171277720	GRSIKMXNFMXLJX-UHFFFAOYSA-N	311.353	3.596	0	50	DHAA	
CN(C)c1ccc(C(=O)N2CCCc3ccc(F)cc32)c(F)c1	179154165	OJBSDVNRCXKEEI-UHFFFAOYSA-N	316.351	3.624	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2cc(-c3ccsc3)n[nH]2)s1	220368550	SZOLAZBEIYBNOO-UHFFFAOYSA-N	317.439	3.780	0	50	DHAA	
CC[C@H](NC(=O)c1cccc(OC(F)F)c1)c1cc(C)ccn1	222974725	YGALRHGNFYSATG-AWEZNQCLSA-N	320.339	3.873	0	50	DHAA	
CCN(Cc1cc(CN2CCCCC2)cs1)C[C@H]1CCCO1	230563672	FDCKORKLUALIKT-QGZVFWFLSA-N	322.518	3.735	0	50	DHAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C[C@H]1OC[C@H](CN2CCCCC2)O1	239119548	IUQYLYYXKZJRJM-ATIWLJMLSA-N	307.478	3.676	0	50	DHAA	
Cc1nccn1CCCN1CCCC[C@H]1c1nc2ccccc2[nH]1	244873308	WNWRZKYSMMPWLG-SFHVURJKSA-N	323.444	3.685	0	50	DHAA	
CN(CC[C@H]1CCCCO1)C(=O)C1(c2ccc(Cl)cc2)CC1	252510054	ZATQECZQOCEWEJ-MRXNPFEDSA-N	321.848	3.789	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)[C@@H](C)c2cccs2)c1	263183393	HNKXKCKLXOFGOQ-QWRGUYRKSA-N	303.383	3.678	0	50	DHAA	
CCN(CC)[C@@H]1CCN(c2nc(-c3ccccc3)cs2)C1	301605110	MEUREUNDHNGDRB-OAHLLOKOSA-N	301.459	3.731	0	50	DHAA	
O=C(NCc1ccc2cc[nH]c2n1)c1ccc(-c2ccccc2)o1	355722644	KYULOVFLKDPGIY-UHFFFAOYSA-N	317.348	3.753	0	50	DHAA	
NC(=O)/C=C\c1cccc(OCc2cccc3ccccc23)c1	361634181	FWPKTEWTEDWBAM-QXMHVHEDSA-N	303.361	3.917	0	50	DHAA	
Cc1csc(CNC2CCN(c3ccccc3Cl)CC2)n1	825258300	OSJKBRMIINGYQD-UHFFFAOYSA-N	321.877	3.864	0	50	DHAA	
CCCCN(Cc1cccnc1)C(=O)[C@@H]1CCc2ccccc21	952991234	VGKWMBSNULBXAZ-LJQANCHMSA-N	308.425	3.940	0	50	DHAA	
CC(C)COc1ccccc1CNC(=O)[C@@H]1C[C@@H]2CCC[C@H]21	2325875349	OLVIUCMSSQVSNC-USXIJHARSA-N	301.430	3.774	0	50	DHAA	
COc1ccccc1NC(=O)c1c(N)sc2c1CC[C@@H](C)C2	127440	RRAQZGYEVGMRPQ-SNVBAGLBSA-N	316.426	3.716	0	50	DHAA	
Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccco1	146592	UCBLJHHGZULHKH-UHFFFAOYSA-N	316.744	3.826	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1	249834	SMLDZQNAVFGIQB-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COc1ccc(-n2c(S)nnc2-c2ccccc2Cl)cc1	1243190	HFEHIYAIMHYCLR-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)Nc2ccc(C)c(C)c2)cc1	1753875	XHDCZQFZTVJPFF-UHFFFAOYSA-N	311.385	3.930	0	50	DHAA	
CCOc1cccc(OC)c1[C@](O)(c1ccccc1)C(C)C	2172722	KLJRJPVXKJCMDM-LJQANCHMSA-N	300.398	3.986	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1C[C@H](C)C[C@@H](C)C1	2270962	WJCOGFUOFNSBMV-HZPDHXFCSA-N	321.461	3.841	0	50	DHAA	
C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CO)C3	6032238	JEKMKNDURXDJAD-HWUKTEKMSA-N	314.425	3.720	0	50	DHAA	endogenous,in-man
CCn1c(SCC(=O)Nc2ccccc2)nc2ccccc21	6697302	UBVNIZQEAXTKCP-UHFFFAOYSA-N	311.410	3.787	0	50	DHAA	
Fc1cc(F)cc(-n2ncc3c2CCC[C@@H]3NC2CCC2)c1	12458913	RVLXQMQEVPKBNZ-INIZCTEOSA-N	303.356	3.670	0	50	DHAA	
Cc1ccc(N2CN(C3CCCCC3)CNC2=S)c(C)c1	20189934	QTUWPDHNGPPCFZ-UHFFFAOYSA-N	303.475	3.548	0	50	DHAA	
CCCn1ncc(CN(Cc2ccccc2OC)C2CC2)c1C	63846709	HPIOPXBRCFEGED-UHFFFAOYSA-N	313.445	3.775	0	50	DHAA	
Cc1cc(CN2CCCC2)cc(C)c1O[C@@]12CCCN(CC1)C2	67964800	BDRYSFOIPGDRLT-FQEVSTJZSA-N	314.473	3.516	0	50	DHAA	
COc1ccc(-c2nccn2CC(C)(C)OC)c(Cl)c1OC	71315591	KBXZYXYZGVJSDJ-UHFFFAOYSA-N	324.808	3.646	0	50	DHAA	
c1coc(CCn2ccnc2-c2ccccc2Cn2cccn2)c1	71753757	SUVSGZQYTIRUDA-UHFFFAOYSA-N	318.380	3.631	0	50	DHAA	
CC(C)n1ccnc1-c1cc(O)cc(CC[C@H]2CCCCN2)c1	72171435	ABDDMIPHCWBUNY-QGZVFWFLSA-N	313.445	3.911	0	50	DHAA	
CNc1nc(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)cs1	77321174	NRTFEVDJNBFOCJ-CQSZACIVSA-N	319.405	3.691	0	50	DHAA	
Cc1ccc(-c2nc(CN3CCC[C@@H]3C(C)(C)O)cs2)cc1	119060563	SLQGKRUGIJXZCA-MRXNPFEDSA-N	316.470	3.854	0	50	DHAA	
COc1ccc(CN[C@@H]2CC(C)(C)Oc3cc(F)ccc32)cn1	126417040	DWZSGAHJFSEMNK-OAHLLOKOSA-N	316.376	3.621	0	50	DHAA	
C[C@H](Sc1n[nH]c(-c2ccccn2)n1)c1nc2ccccc2o1	182343945	YMQWERQBKVAWLE-JTQLQIEISA-N	323.381	3.861	0	50	DHAA	
Cc1ccc([C@H](NC(=O)CCC(F)(F)F)c2ccncc2)cc1	215724090	CUPPXTGCVNWVMC-INIZCTEOSA-N	322.330	3.938	0	50	DHAA	
Cc1nc([C@H]2CCCN2C(=O)Nc2ccn(C(C)C)n2)cs1	241588508	PDTAGVAHULDEDJ-CYBMUJFWSA-N	319.434	3.598	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@@H](N[C@H](C)c2ccc(F)c(F)c2)C1	242140846	WPTUSCVGQBFGFQ-LDCAVPPVSA-N	315.429	3.695	0	50	DHAA	
Cc1nc(CC(=O)N(C)[C@H](C)c2nc(C)sc2C)c(C)s1	244605551	FASNDSUZHBVIOI-MRVPVSSYSA-N	323.487	3.595	0	50	DHAA	
CC(C)(C)OC(=O)n1c(O)cc2cc(Br)ccc21	261493840	KKEIXPPJPLILPI-UHFFFAOYSA-N	312.163	3.893	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)Cc2ccc3c(c2)CCC3)c1	263201020	JYKYCCCCDPYZQW-CYBMUJFWSA-N	323.392	3.545	0	50	DHAA	
CN(C(=O)c1cccc(-c2nccs2)c1)C1CCSCC1	299798081	UUOJSSOFTXIYMI-UHFFFAOYSA-N	318.467	3.778	0	50	DHAA	
Cn1cncc1[C@@H]1C[C@@H](N[C@H]2CCCCC23CCCC3)CCO1	340378360	SAIRNAOXYVMUPF-SZMVWBNQSA-N	317.477	3.733	0	50	DHAA	
C[C@@H](CN1CCCCCC1)NCc1coc(-c2ccccc2)n1	479606079	XUBOIPNLHXSMHL-INIZCTEOSA-N	313.445	3.696	0	50	DHAA	
CC[C@H](NC(=O)N1CCC[C@@H](OC)CC1)c1csc(C)c1	888094379	RJVPZIQGPFUHHP-CABCVRRESA-N	310.463	3.718	0	50	DHAA	
CN1CC[C@](C)(CN(C)Cc2[nH]c3ccccc3c2Cl)C1	952978198	PMQHPPMYIBYJBB-KRWDZBQOSA-N	305.853	3.595	0	50	DHAA	
CC(C)(C)[C@H]1CCCN(C(=O)c2cnc(O)c(Cl)c2)CC1	1506409560	YRGAHFGJFLAPFY-LBPRGKRZSA-N	310.825	3.729	0	50	DHAA	
C[S@@](=O)C1(CN[C@@H]2C=C(c3ccccc3)CCC2)CCC1	1615057264	PXRUJPUBDIUPIE-LAUBAEHRSA-N	303.471	3.513	0	50	DHAA	
Cc1c(F)ccc(-c2ccc(-c3nnc(N)s3)cc2)c1O	1772701744	PBRCGMKXDXKALU-UHFFFAOYSA-N	301.346	3.607	0	50	DHAA	
C[C@@H](C[C@H]1CCOC1)Sc1nnc(-c2ccc(F)cc2)n1C	1775997606	JJIYUHJDOIVURJ-NWDGAFQWSA-N	321.421	3.528	0	50	DHAA	
O=C(Nc1cccc(Cl)c1Cl)[C@@H]1COc2ccccc2O1	101370	SEPYGGYAPIXZOK-ZDUSSCGKSA-N	324.163	3.772	0	50	DHAA	
COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(Cl)cc1)C2	107737	ICHDROYLVQEKHY-LLVKDONJSA-N	317.772	3.676	0	50	DHAA	
COc1cc(OC)cc(C(=O)OCc2ccc(Cl)cc2)c1	150951	MHKKLPVAZMEBPE-UHFFFAOYSA-N	306.745	3.714	0	50	DHAA	
COc1ccc(-c2noc(CC3CCCCC3)n2)cc1OC	316748	CGCLTKZBPUGGLD-UHFFFAOYSA-N	302.374	3.877	0	50	DHAA	
O=CN[C@H]1CCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	468805	LKYOONUOBOXGRO-IBGZPJMESA-N	320.392	3.870	0	50	DHAA	
Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1	620233	FKBUWRDPQZUQQX-UHFFFAOYSA-N	301.396	3.827	0	50	DHAA	
CCN(CC)CCOC(=O)[C@H](c1cccs1)[C@H]1C=CCC1	2039598	PAQHBGYZMGCRMG-HOCLYGCPSA-N	307.459	3.683	0	50	DHAA	
CN(C)C(=C1C(Cl)=C(Cl)C(Cl)=C1Cl)N(C)C	6125796	BNJLTUZFBJAKLD-UHFFFAOYSA-N	302.032	3.713	0	50	DHAA	
Cc1ccc(Cl)cc1-n1nnnc1-c1ccccc1Cl	6667951	UEZXZFMKKXVNNM-UHFFFAOYSA-N	305.168	3.945	0	50	DHAA	
CC[C@H](C(=O)NCc1nc(-c2ccccc2)no1)c1ccccc1	6697384	BMGOULNXSKLYHT-INIZCTEOSA-N	321.380	3.547	0	50	DHAA	
CCN(CC)CCC[C@H](C)NC(=O)Nc1ccc(Cl)cc1	6779491	SGUPGDODTVAVCQ-ZDUSSCGKSA-N	311.857	3.972	0	50	DHAA	
O=C(NCc1ccccc1F)c1cc(Br)cs1	13326085	WYFDFVGZHHYXNC-UHFFFAOYSA-N	314.179	3.580	0	50	DHAA	
C/C=C(\C)CN1CC[C@@H](C2CCN(Cc3cccnc3)CC2)C1	15064869	AIUPDXWLSJSMSU-HLEHRXSFSA-N	313.489	3.582	0	50	DHAA	
Cc1ccc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)cc1	33321046	AQSGCTCPANQUEO-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
CCCCOc1ccc(NC(=O)C(C)(C)Br)cc1	74941581	VBFAQMQQBSRBCK-UHFFFAOYSA-N	314.223	3.978	0	50	DHAA	
O=C(c1ccc(CO)cc1)N1CCCC[C@@H]1c1ccc(F)cc1	77406843	YWBXLELHNHQJMK-GOSISDBHSA-N	313.372	3.685	0	50	DHAA	
CCOCCN(C)C(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1	93369639	UIJRXYQRKMEZRD-CQSZACIVSA-N	306.450	3.723	0	50	DHAA	
CCCCn1ccnc1[C@H]1CCCN(c2ncccc2F)C1	95499786	HWVPOCANDDLBAZ-AWEZNQCLSA-N	302.397	3.601	0	50	DHAA	
C[C@@H](Cc1cnccn1)N(C)Cc1ccc(-c2ccco2)cc1	97076225	BGLDOBMWMUWEOA-HNNXBMFYSA-N	307.397	3.800	0	50	DHAA	
C[C@@H](C(=O)N(C)Cc1ccc(Cl)s1)[C@@H](N)c1ccccc1	130224039	OVVXCPMYEKRURL-IAQYHMDHSA-N	322.861	3.696	0	50	DHAA	
CC(C)c1nc(CCN[C@@H](C)c2ccc3c(c2)OCO3)cs1	157032632	WKPBDOWMZDHOHL-LBPRGKRZSA-N	318.442	3.889	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)Nc1nccn1-c1ccccc1	170614314	DVWYYJIBBFJWFJ-UHFFFAOYSA-N	311.772	3.707	0	50	DHAA	
CCc1ccc(CNC(=O)C[C@@H](c2ccccc2)N(C)C)s1	170614575	IDCSVKOSOCNXGC-KRWDZBQOSA-N	316.470	3.620	0	50	DHAA	
COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1ccc(Cl)s1	241926432	UGEDMKHJENWVRB-UHTWSYAYSA-N	313.850	3.708	0	50	DHAA	
Cc1ccc2oc(-c3noc([C@@H]4C[C@H]5CC(=O)[C@@H]4C5)n3)cc2c1	333722962	UXPOTMYFXHCLHK-CYZMBNFOSA-N	308.337	3.874	0	50	DHAA	
CCCO[C@H]1CCCN(C(=O)NCc2cccc(SC)c2)C1	426519319	UWRLYZHFWJFSSD-HNNXBMFYSA-N	322.474	3.509	0	50	DHAA	
C[N+]1=C(/C=C/C=C/C=C/N2CCOCC2)C(C)(C)c2ccccc21	685944587	OTMDQFZPNRXCRY-UHFFFAOYSA-N	323.460	3.651	0	50	DHAA	
CCn1cc(CNc2cccc3oc(C(F)(F)F)nc23)cn1	870998907	IOUDBOYPCDDDLH-UHFFFAOYSA-N	310.279	3.675	0	50	DHAA	
CC1(C)[C@@H](c2ccc(C(F)(F)F)cc2)CCN1CCC(=O)O	873646387	OHRWEYNWCDJNTA-CYBMUJFWSA-N	315.335	3.748	0	50	DHAA	
CC[C@H]1c2ccccc2CN1C(=O)CCc1ccccc1C(=O)O	908182863	ZLRLDIADZORWGM-SFHVURJKSA-N	323.392	3.811	0	50	DHAA	
Cc1ccc2ncc(CN3CCC[C@@H]3c3ccnn3C)cc2c1	928995862	KJDVHCOUCSMQES-LJQANCHMSA-N	306.413	3.614	0	50	DHAA	
Cc1ncc(CN(C)[C@@H](C)c2nc3ccc(Cl)cc3[nH]2)o1	930632996	FXRPZEQSGIFANG-VIFPVBQESA-N	304.781	3.706	0	50	DHAA	
Cc1cnc(CNCC[C@H](c2ccc(F)cc2)c2ccco2)[nH]1	952971277	JIQGCCSJTHEBIF-MRXNPFEDSA-N	313.376	3.762	0	50	DHAA	
O[C@@H](c1cccs1)C1CCN(Cc2ccc(Cl)o2)CC1	952987689	PDCMTLUILWLLIR-OAHLLOKOSA-N	311.834	3.940	0	50	DHAA	
c1ccc(N2CC[C@@H](N3CCC(c4ccncc4)CC3)C2)cc1	1506396202	BBNWEZQGQOCXGK-HXUWFJFHSA-N	307.441	3.540	0	50	DHAA	
COc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)c(C)c1	1704358427	LJCJWBLLTXZONO-QGFMHUBQSA-N	316.489	3.554	0	50	DHAA	
Fc1cccc2ncc(-c3cc(N4CCCCC4)ncn3)cc12	1875250472	CBIHBKNCCDAPLQ-UHFFFAOYSA-N	308.360	3.821	0	50	DHAA	
COc1cccc(C=C2N=C(c3ccccc3Cl)OC2=O)c1	2049361796	YMLADJNCOIDUPY-UHFFFAOYSA-N	313.740	3.693	0	50	DHAA	
CCn1c(=O)n(C[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)c2ccccc21	2325785207	KFDHKDVGMZTGCX-FRRDWIJNSA-N	306.356	3.504	0	50	DHAA	
N[C@H]1CN(Cc2cccc(-c3ccncc3)c2)Cc2ccccc21	2325856874	GVQAUFWBGZCHDC-NRFANRHFSA-N	315.420	3.764	0	50	DHAA	
CC[C@H](C)c1ccc(OCc2nnc(NC(C)=O)s2)cc1	447933	LIZUTYVIEBEFKY-JTQLQIEISA-N	305.403	3.589	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2oc3ccccc3c2C)cc1	450880	OXBOATHGRASUAE-UHFFFAOYSA-N	309.321	3.780	0	50	DHAA	
CC(C)(C)N1C(=O)c2ccc(-c3nc4ccccc4o3)cc2C1=O	618717	YYZXTTFOCOBOEY-UHFFFAOYSA-N	320.348	3.889	0	50	DHAA	
CCC(=O)n1nc(-c2ccco2)nc1SCc1ccccc1	618741	LIALMAGRHCVZFS-UHFFFAOYSA-N	313.382	3.881	0	50	DHAA	
CCCN1C(=O)O[C@@](C)(CC(C)(C)c2ccccc2)[C@@]1(C)O	1430566	JUCUOVDLCTWYDP-ZWKOTPCHSA-N	305.418	3.684	0	50	DHAA	
COc1ccccc1N1CCN(C/C(C)=C/c2ccccc2)CC1	4980876	XQZHFUGHTZTKPS-FBMGVBCBSA-N	322.452	3.921	0	50	DHAA	
CCn1nc(C)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1C	5954442	ZNBRHMWLPAVRPY-UHFFFAOYSA-N	301.434	3.675	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1	10325724	HPEXXDPEAKVBRQ-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
COc1cccc(CNC(C)C)c1OCc1ccccc1F	10435879	DALRDKHQOQMEBZ-UHFFFAOYSA-N	303.377	3.911	0	50	DHAA	
OCC1(CCCc2ccccc2)CCN([C@H]2CCSC2)CC1	11947380	ZJFHEZSUAHCNBJ-SFHVURJKSA-N	319.514	3.589	0	50	DHAA	
c1ccc(CCC[C@@H]2CN(C3CCSCC3)CCO2)cc1	14960334	HEUJGRSINBIVDW-GOSISDBHSA-N	305.487	3.606	0	50	DHAA	
COc1ccc(CCNCc2ccccc2Cl)cc1OC	19232783	TYGQOEVJLCXMNA-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
c1cc(-c2cncnc2)cc(-c2ccn(Cc3nccs3)n2)c1	19798648	MTKZASGTXPZXNE-UHFFFAOYSA-N	319.393	3.512	0	50	DHAA	
COc1ccc(-c2cc(C(F)(F)F)c3cnn(C)c3n2)cc1	20604886	LXJWTHCBHXIROX-UHFFFAOYSA-N	307.275	3.663	0	50	DHAA	
Cc1cc(C)cc(CCC(=O)N2CCC[C@@H]2c2cc(C)no2)c1	65394935	BLROUJRXAZOEAS-QGZVFWFLSA-N	312.413	3.896	0	50	DHAA	
COc1ccc(CN2CCCC2)cc1Oc1ccc(Cl)nn1	67883498	PUQTWNZXVARLCO-UHFFFAOYSA-N	319.792	3.527	0	50	DHAA	
CSCc1ccc(N2Cc3cnc(C(C)(C)C)nc3C2)nc1	67921096	OWJLDLTYZVXOHQ-UHFFFAOYSA-N	314.458	3.552	0	50	DHAA	
CCOCC1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1	77437209	XKJFIMOPRNTAIH-UHFFFAOYSA-N	323.864	3.938	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)Cc3cc(C)no3)c(C)c2c1	91678071	JESLIDQWIYCTDC-UHFFFAOYSA-N	311.385	3.662	0	50	DHAA	
CC[C@H](Nc1nc(C)nc2onc(C)c12)c1nc(C)c(C)s1	95366512	AIFGVLAGZRQTCJ-NSHDSACASA-N	317.418	3.871	0	50	DHAA	
CC[C@@H](Nc1nc2c(s1)c(C)nn2C)c1ccc(C)cn1	96162225	OAEMKTRQPNBRHP-LLVKDONJSA-N	301.419	3.605	0	50	DHAA	
COc1cc(-c2ccccc2-c2nnc(C)o2)c(Cl)cn1	96163716	MDFUTJKFCDFRTO-UHFFFAOYSA-N	301.733	3.769	0	50	DHAA	
Cc1nc(C)c(CC(=O)N2CCC[C@H]2c2ccccc2C)s1	97505235	DRXOABJPODBOQZ-INIZCTEOSA-N	314.454	3.975	0	50	DHAA	
COc1ccc(N[C@@H](C)c2nnc(-c3ccc(C)c(C)c3)o2)cn1	129907648	AFVXCYFMCDYORH-ZDUSSCGKSA-N	324.384	3.930	0	50	DHAA	
COc1cccc(CC(=O)Nc2cc(C(C)=O)ccc2Cl)c1	150863844	XLMMOWWLFIOAGF-UHFFFAOYSA-N	317.772	3.732	0	50	DHAA	
O=C(Nc1nncs1)N[C@@H](c1ccc(Cl)cc1)C1CCC1	171645895	QXUVQIPBULZJCH-GFCCVEGCSA-N	322.821	3.854	0	50	DHAA	
CO[C@H](C)c1nc(C)c(C(=O)Nc2ccc3[nH]ccc3c2)s1	175883885	DTDICXLMSMZYFL-SNVBAGLBSA-N	315.398	3.893	0	50	DHAA	
CO[C@@H](C)c1cccc(N[C@@H](C)c2ccc(-n3cnnn3)cc2)c1	183092652	XCVZNQGIKUIOMB-KBPBESRZSA-N	323.400	3.543	0	50	DHAA	
CC(=O)O[C@]1([C@H](C)CN(C)C)CCCC[C@H]1c1ccccc1	212517832	TVQPXLMQOZWEBA-MNEFBYGVSA-N	303.446	3.844	0	50	DHAA	
C1C[C@@]2(CO1)[C@@H]1[C@@H]3CC[C@H]4[C@@H]3[C@H]3[C@H]5[C@@H]4[C@@H]4CC[C@@H]6[C@@H]4[C@H]5[C@H]([C@@H]31)[C@@H]62	253596399	QUHROFCTPBXVCA-OCLKKWIFSA-N	308.465	3.689	0	50	DHAA	
CN(Cc1ccccc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	261508279	QZFCAOGECMVMDZ-MRXNPFEDSA-N	304.434	3.518	0	50	DHAA	
CC[C@@H](c1ccncc1)N(CC)C(=O)c1cc(Cl)cn1C	265836048	RDXIRTYHNAOUHK-AWEZNQCLSA-N	305.809	3.687	0	50	DHAA	
O=C(c1cccc(F)c1)N1CCC[C@@H]1C[C@@H](O)c1ccccc1	266345040	BEYWWQLZHMWITC-QZTJIDSGSA-N	313.372	3.554	0	50	DHAA	
O=c1ccn(C[C@@H]2CCOC2)c2ccc(Oc3ccccc3)cc12	352207980	GYSHUWVXOPTABI-HNNXBMFYSA-N	321.376	3.830	0	50	DHAA	
CC(C)COc1ccccc1-c1cc(C(=O)NC2CC2)ccn1	426485492	DTKGMWFRHCXZFA-UHFFFAOYSA-N	310.397	3.676	0	50	DHAA	
Cc1cc(C(=O)N2CC(c3ccncc3)C2)c(-c2ccccc2)o1	426697577	SFMISLVZFZUNMM-UHFFFAOYSA-N	318.376	3.890	0	50	DHAA	
O=C(CC1(n2cccc2)CCCCC1)NC[C@H]1C[C@H]2C=C[C@H]1C2	888103896	IOHHNQFBSVOERB-OKZBNKHCSA-N	312.457	3.866	0	50	DHAA	
Cc1cc(CNc2nc(C3CCCCC3)ns2)cc(O)n1	894240514	SSNPGKUYMZFDOX-UHFFFAOYSA-N	304.419	3.607	0	50	DHAA	
Cc1nn(C)c(C)c1CN(Cc1ccc(F)cc1Cl)C1CC1	952979101	MHDAIHKSDNUQCW-UHFFFAOYSA-N	321.827	3.994	0	50	DHAA	
COc1ccc(Cn2cc(-c3cc(F)cc(F)c3)cn2)cc1	1240462076	PREALQYAYMIQJE-UHFFFAOYSA-N	300.308	3.885	0	50	DHAA	
Cc1cccc2c1CN(C(=O)c1cccc(-n3cccc3)c1)CC2	1435877415	OBRWDEFUICSLOF-UHFFFAOYSA-N	316.404	3.984	0	50	DHAA	
CN(C)C(=O)c1ccc(N[C@@H]2CCCC[C@H]2c2ccccc2)nc1	1704297461	SRXYOCJDHBWVBH-ZWKOTPCHSA-N	323.440	3.922	0	50	DHAA	
COc1cccc(CCC(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)c1	1857699366	OBITVBYJYHGIAU-JZXOWHBKSA-N	301.430	3.570	0	50	DHAA	
C[C@@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1cc[nH]n1	1875253868	IPOYMQAELOQDDZ-CYBMUJFWSA-N	307.401	3.783	0	50	DHAA	
CC(C)c1ccc(C(=O)NC[C@@H]2CCC[C@@H](C3CC3)O2)c(O)c1	1875357783	WLXKOQOJIYKHBG-YJBOKZPZSA-N	317.429	3.593	0	50	DHAA	
Clc1cc(CN2CC[C@H](c3nc[nH]n3)C2)c2ccccc2c1	2325763602	DZKATBSJZSOSEW-ZDUSSCGKSA-N	312.804	3.601	0	50	DHAA	
Brc1ccc(NCc2cn3ccccc3n2)cc1	78777	WNKMFZJTIIRUGR-UHFFFAOYSA-N	302.175	3.709	0	50	DHAA	
O=C(NCCc1nc(-c2ccccc2)cs1)c1ccccc1	104212	OSZMXVHBLWYJPQ-UHFFFAOYSA-N	308.406	3.783	0	50	DHAA	
CC(=O)c1cccc(NC(=O)COc2c(C)cc(C)cc2C)c1	136513	MOZRJKGVVDJCGX-UHFFFAOYSA-N	311.381	3.832	0	50	DHAA	
Brc1cccc(OCCn2cnc3ccccc32)c1	527772	MANDYTYBHWLZBX-UHFFFAOYSA-N	317.186	3.878	0	50	DHAA	
S=C(NCc1ccc(Cl)cc1)Nc1ccc(Cl)cn1	612164	MQZHXFWHAAXUBC-UHFFFAOYSA-N	312.225	3.875	0	50	DHAA	
O=C(c1cnn(-c2ccccc2)c1)c1ccc2ccccc2c1O	1395058	LCLHJCSRXDMWDP-UHFFFAOYSA-N	314.344	3.962	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ccc(C(=O)O)cc2)C1	2553930	IJJPVMBONQLUCI-AWEZNQCLSA-N	319.401	3.574	0	50	DHAA	
CCCN(CCC)C[C@@H](O)COc1cccc2ccccc12	2988838	FHKKLVGOJFXBCC-QGZVFWFLSA-N	301.430	3.702	0	50	DHAA	
C/C=C/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(C)c1	5008599	DVEAKSVACIVADQ-FLXMTRENSA-N	320.392	3.824	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)N2CCC[C@H]2c2ccccn2)cc1C	32561731	KEGCQNVAPSGUMX-APWZRJJASA-N	324.424	3.829	0	50	DHAA	
NC(=O)C1(c2ccc3ccccc3c2Br)CCC1	44124827	JBFYWHMUDQQIQY-UHFFFAOYSA-N	304.187	3.509	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ccc(F)cc1)NCc1ccno1	55036993	FATWUBIBDXDXHZ-GOSISDBHSA-N	324.355	3.652	0	50	DHAA	
COCCN(Cc1ccc(C(C)=O)cc1)Cc1cccs1	55269483	DWCDNXUYTQLDEP-UHFFFAOYSA-N	303.427	3.599	0	50	DHAA	
Fc1ccc(N2CCN(Cc3c(F)cccc3Cl)CC2)cc1	55292367	DOZJVCXAWCNQSU-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)c1coc2c1C(=O)CCC2	55402253	ROXIXEGVCLKHMY-UHFFFAOYSA-N	315.369	3.834	0	50	DHAA	
C[C@H](c1cccs1)N(C)C(=O)NCCCOC1CCCC1	61017001	LMOYAKNBKCBXAM-CYBMUJFWSA-N	310.463	3.800	0	50	DHAA	
Cc1ccc(NC(=O)CCNc2ccc3cc[nH]c3n2)c(C)c1	72167854	WTEFLYLXHGZGEE-UHFFFAOYSA-N	308.385	3.620	0	50	DHAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CCC[C@H]1c1cccnc1	92096627	GDFGMDWHMDMJJP-KRWDZBQOSA-N	324.428	3.830	0	50	DHAA	
CC(=O)c1cnc(NC(=O)c2cc3c(s2)CC[C@H](C)C3)s1	118631210	PZBNJOPLKCBBNH-QMMMGPOBSA-N	320.439	3.784	0	50	DHAA	
CC(C)C[C@H](CN)NC(=O)c1ccc(-c2ccccc2Cl)o1	155445984	GLNUUAJTYXTMDD-GFCCVEGCSA-N	320.820	3.703	0	50	DHAA	
CC[C@@H](c1nc(-c2cc(Br)cs2)no1)N(C)C	170606731	UHFYBZLDZHRYKU-QMMMGPOBSA-N	316.224	3.573	0	50	DHAA	
CC[C@H](c1nc(-c2cc(Br)cs2)no1)N(C)C	170606732	UHFYBZLDZHRYKU-MRVPVSSYSA-N	316.224	3.573	0	50	DHAA	
O=C(NCCC1=CCCCCC1)N1CCCC[C@H]1c1cn[nH]c1	185263649	FJDRMSAWVVNSHO-KRWDZBQOSA-N	316.449	3.927	0	50	DHAA	
Cc1c(NCC[C@@H]2CCCO2)cccc1OCC(F)(F)F	189640614	JMZYEHOAWIEZCK-LBPRGKRZSA-N	303.324	3.917	0	50	DHAA	
CSc1ncc(CN2CC[C@@H](c3ccccc3Cl)C2)cn1	215611866	QKSVKDZUQBTKOB-CYBMUJFWSA-N	319.861	3.841	0	50	DHAA	
Cc1ccc2nc([C@@H](C)NC(=O)c3ccc4cc[nH]c4c3)[nH]c2c1	216433045	ZKOQEDKLMXKNMR-GFCCVEGCSA-N	318.380	3.844	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2cc(O)cc(C(F)(F)F)c2C1	223344628	XTYQMHBUVWLTOJ-UHFFFAOYSA-N	317.307	3.704	0	50	DHAA	
Cc1nnc(SC[C@@H]2CCC(C)(C)O2)n1Cc1ccccc1	242339033	ZEIWKJPQUQEAER-HNNXBMFYSA-N	317.458	3.685	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)Nc1ccc(F)c(F)c1F	299770654	UFZWGMUMXCWIIU-SNVBAGLBSA-N	316.323	3.527	0	50	DHAA	
CCc1ccc([C@@H]2CCCN2C(=O)c2ccnn2C2CCC2)o1	933097442	PDTBGZPRBPJNAR-HNNXBMFYSA-N	313.401	3.741	0	50	DHAA	
Cc1ccc(N[C@H](C)Cc2ccno2)c(OC[C@@H]2CCCO2)c1	952995635	SEWXIPQKRIFATN-ZBFHGGJFSA-N	316.401	3.584	0	50	DHAA	
CCc1ccc(CN(C)C[C@@H]2CCN(c3ccccc3)C2)nc1	1506404614	ZAAQTACFOZNMTA-SFHVURJKSA-N	309.457	3.602	0	50	DHAA	
CCCc1cnc(C)nc1NCc1cccc(-n2cccn2)c1	1529168315	ABLHHAQQANDCRD-UHFFFAOYSA-N	307.401	3.535	0	50	DHAA	
CCc1cnc(C)nc1NCC[C@@H]1CCN(Cc2ccccc2)C1	1704299252	GYIBVIMFGBQMKI-GOSISDBHSA-N	324.472	3.672	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)C3CC4(CC4)C3)[C@@H]2C)cc1F	1875298101	OGMOBVGAJHYFPP-IUODEOHRSA-N	317.404	3.729	0	50	DHAA	
Cc1ccncc1[C@H]1CCN(Cc2cc(-c3ccccc3)n[nH]2)C1	2325751662	KDZHHTPUNUVTRA-KRWDZBQOSA-N	318.424	3.770	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H]3C[C@H]4C[C@H]3[C@H]2C4)c2nccc(C)c2c1	2325783967	PPPXQHHKQJPAFV-GARXJVFOSA-N	306.409	3.722	0	50	DHAA	
O=C(c1cccc2ncsc12)N1CCC[C@@H]1c1cccnc1	2356139708	IGDCFHOITJTXLQ-OAHLLOKOSA-N	309.394	3.669	0	50	DHAA	
O=Cc1cc(Br)ccc1OC(=O)c1cccs1	87543	QWTCHKKTSJECFG-UHFFFAOYSA-N	311.156	3.542	0	50	DHAA	
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(C)=O	124612	MCVKEVSCNYJSKY-UHFFFAOYSA-N	303.383	3.859	0	50	DHAA	
O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)nc1	190493	OLFSCPKAHMFATL-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C	208614	ODSDVMWLQNVYGN-UHFFFAOYSA-N	315.760	3.535	0	50	DHAA	
O=C(COc1cccc(Br)c1)Nc1ccc(F)cc1	302223	RZKPCPRMSPKOND-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
Cc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1	353023	GAJUFZUOPHUIBA-UHFFFAOYSA-N	301.371	3.770	0	50	DHAA	
CCOc1ccc(Br)cc1CNCc1cccnc1	360207	SRZTYCDEYVPWHU-UHFFFAOYSA-N	321.218	3.533	0	50	DHAA	
O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1	454618	SSAOWRVGWUAING-UHFFFAOYSA-N	308.362	3.626	0	50	DHAA	
Fc1c(F)c(F)c(Br)c(Br)c1F	1845645	IPLUWQPTPKNBRD-UHFFFAOYSA-N	307.866	3.768	0	50	DHAA	in-vitro
CCCN(Cc1nc(-c2ccoc2)oc1C)C[C@H]1CCCO1	11933977	HMDGQQUSQRRGKL-OAHLLOKOSA-N	304.390	3.634	0	50	DHAA	
CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1	12864925	AFIGUEUCZQOGQZ-UHFFFAOYSA-N	322.836	3.563	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)NC2CCCCC2)no1	35511319	RUUDZFLLJOGBMQ-HNNXBMFYSA-N	305.422	3.977	0	50	DHAA	
CCCc1cc2c(=O)n([C@H](C)Cc3ccccn3)cnc2s1	42963210	XFEPHEYXHGQIJG-GFCCVEGCSA-N	313.426	3.609	0	50	DHAA	
CC(=O)N[C@@H](c1ccc(Br)cc1)c1cccc(F)c1	85477127	LJEBZIVNLTYBSP-HNNXBMFYSA-N	322.177	3.814	0	50	DHAA	
CC(C)n1ccnc1[C@H]1CCCN(C(=O)c2cccs2)C1	95389023	WKJVMCXQAPCFBP-ZDUSSCGKSA-N	303.431	3.545	0	50	DHAA	
N#CN(Cc1ccn(-c2c(F)cccc2F)n1)c1ccccc1	119702689	QGLQQBOFZJEIFR-UHFFFAOYSA-N	310.307	3.638	0	50	DHAA	
C[C@H](NC(=O)N[C@H]1CC(C)(C)c2ccccc21)c1cccnc1	128825002	ZKDDNNWWRYUAIJ-GUYCJALGSA-N	309.413	3.864	0	50	DHAA	
Fc1c(Cl)cccc1CNCc1ccc(C2OCCO2)cc1	150901084	GDLOTFAEDNNBQR-UHFFFAOYSA-N	321.779	3.814	0	50	DHAA	
CCCc1cc(Nc2cccc([C@@H](C)OC)c2)n2ncnc2n1	171070507	CKMUCLQPLGQZFM-GFCCVEGCSA-N	311.389	3.528	0	50	DHAA	
O=C(NCCCc1ccccn1)C1(c2ccccc2)CCCC1	178592128	RVGQGTTZVRXAJS-UHFFFAOYSA-N	308.425	3.642	0	50	DHAA	
CCC1(C(=O)Nc2cnn(Cc3ccncc3)c2)CCCCC1	184144724	BTIZDZIQECGMMW-UHFFFAOYSA-N	312.417	3.625	0	50	DHAA	
COC(=O)c1ccc(Cl)c(NC(=O)Cc2ccsc2)c1C	184161282	IHDCXJRJWWYSJA-UHFFFAOYSA-N	323.801	3.678	0	50	DHAA	
Cc1cncnc1C1CCN(Cc2cccc3cc[nH]c23)CC1	215314895	HBWMXUFDIMKAPV-UHFFFAOYSA-N	306.413	3.646	0	50	DHAA	
O=C(NCc1ccc2c(c1)CCCO2)c1c(F)cccc1Cl	223233941	FWUINZHYRFQISR-UHFFFAOYSA-N	319.763	3.734	0	50	DHAA	
CC(C)C(=O)c1ccc([C@@H](C)C(=O)N2CCc3cnccc32)cc1	225778533	QSXOKFYPZBJKOF-CQSZACIVSA-N	322.408	3.613	0	50	DHAA	
O=C([C@@H]1Cc2ccccc2S1)N1CC[C@@H]2CCCC[C@H]2C1	241795474	RZLYCJDLTRLGTB-QRTARXTBSA-N	301.455	3.742	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)N[C@@H](C)c2cccs2)cc1C	252490382	KSGLHQUFASMOGG-ZDUSSCGKSA-N	309.456	3.713	0	50	DHAA	
O=C(NCC1=CCCCC1)Nc1nc(C2CCOCC2)cs1	297115680	RGOTXEDTNWYXFQ-UHFFFAOYSA-N	321.446	3.659	0	50	DHAA	
CN(Cc1ccncc1)C(=O)c1ccncc1Oc1ccccc1	442263609	IMADGSORMNOJBO-UHFFFAOYSA-N	319.364	3.541	0	50	DHAA	
O=C(CCC(F)(F)F)Nc1ccccc1OC[C@@H]1CCCO1	828075328	JNRWWNKXBREWQD-NSHDSACASA-N	317.307	3.525	0	50	DHAA	
O=C(O)[C@H]1CN(Cc2ccc(C3CCC3)nc2)Cc2ccccc21	2325791828	AONPIBVETSWQHR-SFHVURJKSA-N	322.408	3.533	0	50	DHAA	
CC(=O)Nc1ccc2nc(-c3ocnc3CC3CC3)ccc2c1	2356138154	GGAPNQBCYSORLH-UHFFFAOYSA-N	307.353	3.801	0	50	DHAA	
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O	1984	MQOBSOSZFYZQOK-UHFFFAOYSA-N	318.756	3.813	0	50	DHAA	biogenic,fda
O=C(NCc1cccnc1)c1sc2ccccc2c1Cl	35408	FLKPRONUHHJNKH-UHFFFAOYSA-N	302.786	3.880	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(F)c2)c1	465106	PDYOUSFZLVETTA-UHFFFAOYSA-N	318.323	3.812	0	50	DHAA	
COc1cc(NC(C)=O)ccc1NC(=O)c1ccccc1Cl	471332	ZDDLKMVNZXXFGV-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
OCc1cc(Br)ccc1OCc1ccc(F)cc1	473980	KAZGNBNAOJJKHK-UHFFFAOYSA-N	311.150	3.660	0	50	DHAA	
CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1OCC	618204	MMKXHTDCKLZHIM-UHFFFAOYSA-N	311.341	3.596	0	50	DHAA	in-vitro
CCC(=O)Nc1cccc(NC(=O)c2ccc(Cl)cc2)c1	1204270	JACUGKRAQATSFC-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1	1207400	XXGOQVJLBBEBNV-UHFFFAOYSA-N	322.286	3.916	0	50	DHAA	
O[C@@](c1ccccc1)(c1ccccn1)C(F)(F)C(F)(F)F	2528691	YUZVIEPNEMEPOX-LBPRGKRZSA-N	303.230	3.515	0	50	DHAA	
Cn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21	36369810	PHSFDRWJLIFKQI-UHFFFAOYSA-N	317.392	3.632	0	50	DHAA	biogenic
CC(C)(C)N(Cc1ccco1)Cc1nc(-c2ccco2)no1	65405153	SUZAVLZYPCMTJV-UHFFFAOYSA-N	301.346	3.723	0	50	DHAA	
Cc1cc(C(=O)N(C)[C@@H](C)c2ccon2)c2ccc(F)cc2n1	65462176	HTIIATSWAOYWSC-NSHDSACASA-N	313.332	3.504	0	50	DHAA	
c1ccc2c(c1)Cc1cc(-c3nccn3[C@@H]3CCNC3)ccc1-2	72429348	UQZXJNFADAITPN-QGZVFWFLSA-N	301.393	3.656	0	50	DHAA	
CC(C)Cn1nccc1NC(=O)N[C@@H](C)c1cc(F)cc(F)c1	96166134	ACWHABIIYNEIHL-NSHDSACASA-N	322.359	3.700	0	50	DHAA	
Cc1noc(-c2ccccc2)c1NC(=O)[C@@H]1Cc2ccccc2O1	183369220	JQRORZFOWCATNI-INIZCTEOSA-N	320.348	3.592	0	50	DHAA	
C[C@H](Nc1nc(-c2ccccn2)nc2c1CCC2)c1ccncc1	193375031	ZHVBLRUYRZEDGV-ZDUSSCGKSA-N	317.396	3.595	0	50	DHAA	
C[C@H](c1ccon1)N(C)C(=O)C1(c2ccc(Cl)cc2)CCC1	215592241	MXLYCFPVLPXXEV-GFCCVEGCSA-N	318.804	3.969	0	50	DHAA	
FC(F)Sc1ccccc1CN1CCCN2CCC[C@H]2C1	242106248	WIDWDKBBZYOUKT-AWEZNQCLSA-N	312.429	3.671	0	50	DHAA	
CCOc1ccc(C(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC	250505470	DFDDBKRVFAGBIZ-RZLSGREXSA-N	317.429	3.648	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)NCc2cscc2C)cs1	253432786	OCDDQYONWQZIMD-AWEZNQCLSA-N	321.471	3.868	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)C(=O)NCc1ccc(C(C)(F)F)cc1	293888260	YJALADOLIPGMNR-JTQLQIEISA-N	321.371	3.558	0	50	DHAA	
CCC[C@@H](C(=O)NCc1csc(C(C)C)n1)n1cccc1	299782847	NOVSEEPFVOJYDD-AWEZNQCLSA-N	305.447	3.726	0	50	DHAA	
COc1ccc(C(=O)N[C@@H](CC(C)C)c2cccnc2)c(C)c1	299796729	RVIOHMATKDOODZ-SFHVURJKSA-N	312.413	3.916	0	50	DHAA	
CCn1ncc(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1C	618446603	WHWKCQGZVAUQLE-LBPRGKRZSA-N	321.808	3.579	0	50	DHAA	
Cc1cn2c(CN[C@@H]3CCO[C@H](CC(C)C)C3)c(C)nc2s1	679027250	DGGDWFGATGBZIN-HUUCEWRRSA-N	321.490	3.696	0	50	DHAA	
CCCN(C[C@H]1CCCN2CCCC[C@@H]12)C(=O)c1cccs1	888104543	BIISFUYSILSYGQ-CVEARBPZSA-N	320.502	3.865	0	50	DHAA	
O=C(NC[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1cccc(F)c1	1775977330	YBTBFXCJFDJCCF-AITUJVMLSA-N	309.384	3.849	0	50	DHAA	
CCOc1cccc2c1CC[C@@H]2NCc1ccc(C(=O)O)cc1	1875266081	GYZABQNQTQPEBL-KRWDZBQOSA-N	311.381	3.561	0	50	DHAA	
CN(C)c1cc(C(=O)N[C@H]2CC[C@H]3CC[C@H]2C3)c2ccccc2n1	1875357973	DSFCTBUZXKTYPN-KEYYUXOJSA-N	323.440	3.609	0	50	DHAA	
CC1(C)CC2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3)[C@@H]2CO1	54396	XPWQEOGWPADSKG-PBHICJAKSA-N	324.380	3.648	0	50	DHAA	
CCc1ccccc1NC(=O)c1cc(OC)c(OC)cc1OC	365336	ZKDDUQCOVLTJGD-UHFFFAOYSA-N	315.369	3.527	0	50	DHAA	
Cc1ccc([C@H]2N(c3ccccc3)C(=S)N3CCCN23)cc1	382190	USGXSIJFMLCDMC-QGZVFWFLSA-N	309.438	3.721	0	50	DHAA	
CCc1cc(Br)ccc1NC(=O)c1cc(C)on1	2795263	ZPHWQIOIUSETHX-UHFFFAOYSA-N	309.163	3.560	0	50	DHAA	
COc1ccccc1-c1cc(C(=O)N2[C@H](C)CCC[C@H]2C)no1	3908006	GKPIBQAWUVCPMZ-CHWSQXEVSA-N	314.385	3.753	0	50	DHAA	
COc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1	5059900	UMEVTJJIHUUBIN-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)Nc2ccc(F)cc2F)c1	6742633	RMAITPRBDLRKKR-SNVBAGLBSA-N	306.312	3.856	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2C[C@@H](C)C[C@@H](C)C2)ccc1C(C)C	12169996	IBEOLOWEHFZXPQ-SOLBZPMBSA-N	319.489	3.836	0	50	DHAA	
COC(=O)c1ccc(CN2CCC[C@H](Nc3ccccc3)C2)cc1	15070752	DHCBGSWHFHBXGZ-IBGZPJMESA-N	324.424	3.550	0	50	DHAA	
Cc1cc(C(=O)Nc2nncs2)sc1-c1ccccc1	16602679	JWAPSDWSHJMSIF-UHFFFAOYSA-N	301.396	3.827	0	50	DHAA	
CCCN1CCC(CC(=O)Nc2ccnn2[C@@H](C)C(C)C)CC1	55270589	ATBKAFWBTXKZDN-HNNXBMFYSA-N	320.481	3.551	0	50	DHAA	
Cc1ccc(C)c(N2CCN(Cc3ccc(C)s3)CC2)c1	55292168	NOZLHKFLIODZNV-UHFFFAOYSA-N	300.471	3.996	0	50	DHAA	
O=C(c1cc(-c2ccccc2)on1)N1CCC[C@H]1c1ccccn1	56276306	KDYKFABTYQUWNM-KRWDZBQOSA-N	319.364	3.714	0	50	DHAA	
CC(C)(C)OC(=O)NCCc1cccc(Br)c1	66309140	TVNPKEKBYKTLNN-UHFFFAOYSA-N	300.196	3.516	0	50	DHAA	in-vitro
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCSCC1	67885084	DYHSXGYNOIXSNY-UHFFFAOYSA-N	308.834	3.852	0	50	DHAA	
O=c1ccc2cc3c(-c4ccc5c(c4)OCCO5)coc3cc2o1	71384894	RGQYMXFQEUVBQZ-UHFFFAOYSA-N	320.300	3.977	0	50	DHAA	
Cc1nn(C)c2c1[C@H](c1c(Cl)cccc1Cl)CC(=O)N2	72115556	ZSPDEXGXZTZHBK-MRVPVSSYSA-N	310.184	3.509	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cc(Cl)ccc1F	72115869	WEWRTJBQXZYGDS-SNVBAGLBSA-N	321.783	3.905	0	50	DHAA	
CC(C)n1cc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1	77354644	YVBKRIAOKYTQLP-KRWDZBQOSA-N	311.429	3.874	0	50	DHAA	
c1ccc(Cn2ccnc2[C@@H]2CCCN(c3nccs3)C2)cc1	82087502	YIQSBYCPSKIUNH-MRXNPFEDSA-N	324.453	3.772	0	50	DHAA	
Cc1ncsc1CCC(=O)N(C)[C@@H]1CCCc2ccccc21	82097991	YOUBDRIBPVFFIY-MRXNPFEDSA-N	314.454	3.920	0	50	DHAA	
O=C(O)Cc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)cc1	85477251	JVGUJFHLJQWVBQ-UHFFFAOYSA-N	323.392	3.607	0	50	DHAA	in-vitro
BrC12[C@H]3CC[C@H]4C3C3[C@H]1CC[C@H]3C42Br	101082358	NWDLXCSZJZWVAX-PHVHJKITSA-N	318.052	3.579	0	50	DHAA	
CO[C@@H](C)c1cccc(NC(=O)c2cccc(-n3cccn3)c2)c1	116638367	MYRQRGGHGLQLKK-AWEZNQCLSA-N	321.380	3.832	0	50	DHAA	
CC(C)(C)OC(=O)n1cc(C=O)c2ccc(Br)cc21	117770035	WDXGCKWHPVRYGA-UHFFFAOYSA-N	324.174	4.000	0	50	DHAA	
Cc1ccc(C)c(NC(=O)c2c(C)c3ccccc3[nH]c2=O)c1	146397536	BTVNYROPNZAKSU-UHFFFAOYSA-N	306.365	3.706	0	50	DHAA	
CSc1nc(C(=O)OC2CCCCCC2)c2ccccn12	170595279	ZPZLWDSREITDOI-UHFFFAOYSA-N	304.415	3.936	0	50	DHAA	
CC(C)c1ocnc1C(=O)OC[C@H]1CCOc2ccccc21	170596224	HIVZSNLAVPSGMO-GFCCVEGCSA-N	301.342	3.521	0	50	DHAA	
C[C@@H](c1ccccc1)[C@](C)(O)c1nc(COc2ccccc2)no1	170606711	LFYXLYHMWDYQNY-LIRRHRJNSA-N	324.380	3.660	0	50	DHAA	
C[C@H]1CCC[C@@H]1NC(=O)Nc1nc(-c2ccccc2)ns1	170621651	LFHLAOFUSPUSMD-JQWIXIFHSA-N	302.403	3.515	0	50	DHAA	
O=C(Nc1cccnc1O)N1CCCCC[C@H]1c1ccco1	299784741	UUCIKWCSCYUWET-ZDUSSCGKSA-N	301.346	3.529	0	50	DHAA	
CC[C@@H](NC(=O)c1ccncc1Cl)c1nc(C)c(C)s1	299799052	UUXOCBMZEIYWMC-GFCCVEGCSA-N	309.822	3.689	0	50	DHAA	
O=C(NCCC1=CCCCCC1)c1cc2nc[nH]c2cc1F	333518318	VOBTYOHONOXYPX-UHFFFAOYSA-N	301.365	3.712	0	50	DHAA	
C[C@@H](NC(=O)N1CCCC2(CCCCC2)CC1)c1ccn(C)n1	333556788	GMBNQCNRUCGXAW-OAHLLOKOSA-N	318.465	3.627	0	50	DHAA	
Cc1ncc(CNC(=O)N2CC[C@@H](CC(C)(C)C)C2(C)C)o1	334128576	RMTLNGIMHKFSAF-ZDUSSCGKSA-N	307.438	3.729	0	50	DHAA	
Cc1nscc1C(=O)N1CC[C@@H](c2ccccc2)C[C@@H]1C	366961362	VKRLKTDUZSAQHO-SWLSCSKDSA-N	300.427	3.860	0	50	DHAA	
CN(Cc1cnc2ccccc2c1)C(=O)c1cccn1C1CC1	584896138	VGCSHAFNZCJISW-UHFFFAOYSA-N	305.381	3.643	0	50	DHAA	
C[C@H]1CCC(=O)N1c1ccc(NC(=O)c2cccs2)cc1	822376066	KUFQSZSBJMAFEA-NSHDSACASA-N	300.383	3.516	0	50	DHAA	
CC(C)(C)c1ccc(-c2cc(C(=O)O)ccc2CO)c(O)c1	901001537	YLGAOQOFGXASEQ-UHFFFAOYSA-N	300.354	3.547	0	50	DHAA	
Cc1nn(C)c(C)c1CN(C)Cc1ccc(-c2ccccn2)cc1	952975567	ZWRNVWIIRYEIGC-UHFFFAOYSA-N	320.440	3.731	0	50	DHAA	
C[C@H](Cc1ccsc1)NC1CCN(Cc2ccco2)CC1	1506400230	JLCTXXGYFZDRQC-CQSZACIVSA-N	304.459	3.526	0	50	DHAA	
Fc1ccc(CN2CCC[C@@]3(CCc4c[nH]nc43)C2)cc1Cl	2356139265	OPDPYWJKFJPERH-QGZVFWFLSA-N	319.811	3.682	0	50	DHAA	
O=C(CSCc1ccc(Cl)cc1)NCCc1ccccc1	443964	PJHRHCWVVKGZEQ-UHFFFAOYSA-N	319.857	3.932	0	50	DHAA	
Cc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1	549626	WCQIGLZLXAZPOI-UHFFFAOYSA-N	301.353	3.868	0	50	DHAA	
CC1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1	558431	AFWWCQLBWKUSFY-UHFFFAOYSA-N	324.424	3.940	0	50	DHAA	
CCn1nc(NC(=O)c2ccco2)c2cc3cccc(C)c3nc21	1294330	PNIAJYHMLHXQDJ-UHFFFAOYSA-N	320.352	3.758	0	50	DHAA	
Cn1c(SCc2cccc(Cl)c2)nc2ccccc2c1=O	2802701	QJZURBYLVUVIFW-UHFFFAOYSA-N	316.813	3.879	0	50	DHAA	
CCCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1	2872803	CRQXVMIKIMPCJM-UHFFFAOYSA-N	302.418	3.832	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1ccc(Cl)cc1	2994786	FEKOZSVTNMHJOK-UHFFFAOYSA-N	306.745	3.619	0	50	DHAA	
COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O	12379569	CXLHOQWLXMTEIJ-UHFFFAOYSA-N	317.732	3.510	0	50	DHAA	
CN(Cc1nc(CCc2ccccc2)no1)Cc1cccs1	19739693	BBTAVDOKJFFGBS-UHFFFAOYSA-N	313.426	3.548	0	50	DHAA	
CC(C)c1ccccc1NC(=O)[C@H](C)NC(=O)c1ccccc1	20278937	JODMZBKZNDETFJ-AWEZNQCLSA-N	310.397	3.567	0	50	DHAA	
CCn1nccc1[C@H]1CCCN1C(=O)Nc1cccc(C)c1C	21791729	FAZUJMULDZRWBA-MRXNPFEDSA-N	312.417	3.889	0	50	DHAA	
O=C(CSCc1ccccc1Cl)N1C[C@H]2CC=CC[C@H]2C1	55118847	HEVCMDTUDDDTKK-OKILXGFUSA-N	321.873	3.998	0	50	DHAA	
COc1cc(Oc2ccc(Cl)nn2)ccc1CN1CCCC1	67920592	IEIFOHKIWCHEMA-UHFFFAOYSA-N	319.792	3.527	0	50	DHAA	
C[C@@H]1CCCN(CCCNC(=O)Nc2ccc(Cl)cc2)C1	72140714	SACDFETZWXHAGR-CYBMUJFWSA-N	309.841	3.584	0	50	DHAA	
CC(C)[C@@H]1CN(c2ccc3cccc(Cl)c3n2)C[C@H]1N(C)C	91616440	RKDQYQMKUGJCFH-GOEBONIOSA-N	317.864	3.911	0	50	DHAA	
Cc1nnc(-c2ccc(NC(=O)N3CCCCCCC3)cc2)o1	95525721	DIIPIQWVGIZSSM-UHFFFAOYSA-N	314.389	3.843	0	50	DHAA	
CC(C)(C)Oc1ccccc1NC(=O)c1cccc2c1OCO2	115300153	JFALFYVUOTVFQN-UHFFFAOYSA-N	313.353	3.845	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)[C@H]1CC(c2ccc(F)cc2)=NO1	137793822	UGTPTGARLCSILQ-OAHLLOKOSA-N	318.735	3.611	0	50	DHAA	
CCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1	299757860	KRJSBFSHVAZQIK-UHFFFAOYSA-N	303.789	3.927	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCOC2)cc1)N1CCC[C@@H]2CCC[C@H]21	355627252	PZIIKSHYBAHCSO-QXAKKESOSA-N	313.441	3.985	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2cccn2C2CC2)no1	426527722	HWPXPSGBAXDZOY-OAHLLOKOSA-N	313.401	3.912	0	50	DHAA	
Clc1ccc(-c2noc(CN[C@@H]3CCC[C@H]4C[C@H]43)n2)cc1	646093945	NUZHPPVIZPLNDT-IACUBPJLSA-N	303.793	3.668	0	50	DHAA	
CC1CCN(Cc2ccc(-c3ncnn3C(C)(C)C)o2)CC1	670440133	DJFUIQSMFPTECL-UHFFFAOYSA-N	302.422	3.525	0	50	DHAA	
CN(C(=O)COc1ccc2c(c1)CCC2)[C@@H]1CCc2ccccc21	861332385	WTKNPOKFKLNEKL-HXUWFJFHSA-N	321.420	3.700	0	50	DHAA	
Oc1nc(CCC(F)(F)F)nc2cc(Br)ccc12	864091001	JCSXLTNNKKLICN-UHFFFAOYSA-N	321.096	3.593	0	50	DHAA	
Cc1cnc([C@H](C)NC(=O)C(C)(C)Cc2ccc(O)cc2)s1	1337183672	PDNDWDUEWYVBNJ-LBPRGKRZSA-N	318.442	3.603	0	50	DHAA	
CCC(CC)n1nccc1NC(=O)c1c(F)cc(OC)cc1F	1506418123	NUCXNLBAPIKNEO-UHFFFAOYSA-N	323.343	3.783	0	50	DHAA	
Cc1n[nH]cc1-n1ccnc1-c1cccc(CC(F)(F)F)c1	1857686029	FIXSJRBFGSJWCH-UHFFFAOYSA-N	306.291	3.676	0	50	DHAA	
CC(C)c1ncncc1NC(=O)[C@H](C)c1cccc(Cl)c1	1875297251	IIAXXCLFCNEBRQ-LLVKDONJSA-N	303.793	3.996	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1Cl)c1cccc(C(F)F)n1	2325861278	LCSDSXYPRASDHG-UHFFFAOYSA-N	322.702	3.801	0	50	DHAA	
CCN1CCC[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C1	57474	KTHVBAZBLKXIHZ-LJQANCHMSA-N	323.436	3.846	0	50	DHAA	in-man
COc1ccc(NC(=O)N2CCCC[C@@H]2c2cccnc2)cc1	205587	ZTRMVJPPXCQOEA-QGZVFWFLSA-N	311.385	3.849	0	50	DHAA	biogenic
Cc1cccc(OCc2nc3cc(Cl)ccc3c(=O)o2)c1	447976	GONFDYPDIPRKIZ-UHFFFAOYSA-N	301.729	3.729	0	50	DHAA	
CCCSc1nnc2c(n1)O[C@@](C)(CC)Nc1ccccc1-2	2500827	LRULYHKIYITHMQ-INIZCTEOSA-N	316.430	3.971	0	50	DHAA	
CCCCN1C(=O)S/C(=C\c2cc(Cl)ccc2O)C1=O	2815708	OBWQQSRZMCSCHB-WQLSENKSSA-N	311.790	3.882	0	50	DHAA	
Cc1cccc(C[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)c1	2877695	PCDAIUPQIVDIDU-CQSZACIVSA-N	313.784	3.771	0	50	DHAA	
CCCCN(CCCC)C(=S)NC(=O)c1ccc(F)cc1	2997837	UDSSMCOYNONLDP-UHFFFAOYSA-N	310.438	3.743	0	50	DHAA	
CCCOC(=O)c1cccc(NC(=O)c2ccccc2OC)c1	4039279	OSXRLYYSGHHUCV-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](C(=O)O)C1	4902181	BLAIRZLICJJZPO-CVEARBPZSA-N	301.386	3.689	0	50	DHAA	
CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C	5857864	VMDUABMKBUKKPG-UHFFFAOYSA-N	312.369	3.988	0	50	DHAA	investigational
CCN(CC)C(=O)c1cccc(OCCOc2ccccc2)c1	6746464	KDUPQVQPPVCYCD-UHFFFAOYSA-N	313.397	3.626	0	50	DHAA	
O=C(C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2)N1CCCC1	11774773	UGEOVOIIBXPHNC-KRWDZBQOSA-N	323.392	3.560	0	50	DHAA	
CCC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1	12072492	SEONLWMIUPBSJE-MRXNPFEDSA-N	321.420	3.770	0	50	DHAA	
COc1ccc(CCNC(=O)Nc2ccc(Cl)cc2F)cc1	20248438	ZLODTJBNLBJFKI-UHFFFAOYSA-N	322.767	3.852	0	50	DHAA	
Oc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)cc1	22078088	VMXHNZZITIRHFY-UXHICEINSA-N	314.473	3.621	0	50	DHAA	
C(=C/c1ccccc1)\CN1CCN(CCCc2ccccc2)CC1	22578835	ADRMEFKTOGZSDK-NTUHNPAUSA-N	320.480	3.950	0	50	DHAA	
CC(=O)Nc1ccc(CN(C)Cc2cccc3cnccc23)cc1	65372606	GVJXNZXOYTYNAX-UHFFFAOYSA-N	319.408	3.825	0	50	DHAA	
CCCCOC(=O)N1CCC(C(C)=O)(c2ccccc2)CC1	72164782	QRNSQNZNMCACPX-UHFFFAOYSA-N	303.402	3.546	0	50	DHAA	
FC(F)(F)c1cc(Br)cnc1Br	85225005	BPJRLWMELJRXLB-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
Cc1ccc2c(c1)SCC(=O)N2Cc1cc(C(C)C)no1	95385512	GXYSVAWJMJHYNB-UHFFFAOYSA-N	302.399	3.745	0	50	DHAA	
O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1cccc(F)c1	112595016	IMPQMKKHTAURED-UHFFFAOYSA-N	317.320	3.736	0	50	DHAA	
O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1	117683558	KFNFWUMLKQDFKI-IRXDYDNUSA-N	315.800	3.640	0	50	DHAA	
C[C@H]1CCOc2c(Br)c(-c3ccc(F)cc3)nn21	141662313	LPAPKUWZISFINJ-QMMMGPOBSA-N	311.154	3.795	0	50	DHAA	
C[C@@H](CC(=O)Nc1ccc2ccccc2c1)N1CCCCC1=O	170607835	WIGPZASWZHUTRN-AWEZNQCLSA-N	310.397	3.569	0	50	DHAA	
Cc1ccc([C@H]2CCCCCN2CC(=O)N2CCC[C@H](C)C2)o1	170634719	KWNWWYGXJLABCM-DOTOQJQBSA-N	318.461	3.764	0	50	DHAA	
Cc1cccc2c(CCNC(=O)c3cccn3C3CC3)c[nH]c12	182151527	PNIQLKHYWDIPST-UHFFFAOYSA-N	307.397	3.585	0	50	DHAA	
Cc1ccc([C@@H](C)N(C)CCOc2ccccc2C(=O)O)cc1	183914131	AQYAPNCNPLPPKM-OAHLLOKOSA-N	313.397	3.765	0	50	DHAA	
C[C@@]12C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1	239309353	HKAXBQPMEDMGQT-CXIBIASBSA-N	303.361	3.541	0	50	DHAA	
CC[C@H](NC(=O)N1CCC(c2c[nH]cn2)CC1)c1cccs1	253433203	TYPRSTIDCMZKLM-ZDUSSCGKSA-N	318.446	3.512	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(C(=O)c2ccc3sccc3c2)C1	262282367	YULQIVACAYJWTF-GFCCVEGCSA-N	317.410	3.618	0	50	DHAA	
CC1(C)CCc2ccccc2[C@H](NC(=O)CCc2ccncn2)C1	282412354	XWDTTXMRPSMRNF-GOSISDBHSA-N	323.440	3.629	0	50	DHAA	
O=C(NCc1cccnc1)N1C[C@H](c2ccccc2)[C@@H]2CCC[C@@H]21	284951078	DWPNBPPEPGJUDV-OTWHNJEPSA-N	321.424	3.559	0	50	DHAA	
CCc1cc(NC(=O)N2CC3(CCC3)[C@H]2c2ccccc2)n(C)n1	293327096	MKPIFKQCTSEYSN-QGZVFWFLSA-N	324.428	3.742	0	50	DHAA	
Cc1onc(-c2ccccc2)c1C(=O)N1CCCc2ncccc21	328592880	YLZMTWJPVTZGKD-UHFFFAOYSA-N	319.364	3.638	0	50	DHAA	
Cc1cccc(CNC(=O)N2CCCC[C@@H]2c2ccccn2)c1	426596444	GYNJBEHMTTXSBN-GOSISDBHSA-N	309.413	3.827	0	50	DHAA	
Cc1cc(NCC2(Cn3cccn3)CC2)nc2ccc(F)cc12	534674553	CIDFDNKBPQNIHX-UHFFFAOYSA-N	310.376	3.771	0	50	DHAA	
CNCCN(C)C(=O)c1cccc(-c2ccc(C)cc2Cl)c1	584894892	WTXWBUDAIDGBCB-UHFFFAOYSA-N	316.832	3.607	0	50	DHAA	
O=S(=O)(Nc1ccc2occc2c1)c1ccc(Cl)s1	1256501664	KWIRTUPGFFNBDQ-UHFFFAOYSA-N	313.787	3.949	0	50	DHAA	
CCCn1ncc(C)c1NC(=O)c1cc(-c2ccccc2)on1	1506430880	YXUZNLMTBIBLKA-UHFFFAOYSA-N	310.357	3.509	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)Cc1ccccc1Cl)C2	1704327230	AJBYTYRKWVUHKT-AEFFLSMTSA-N	321.848	3.690	0	50	DHAA	
N=c1[nH]n(C(=O)c2occc2-c2ccccc2)c2cc(F)ccc12	1875315021	FCLBYRQVBICYNT-UHFFFAOYSA-N	321.311	3.536	0	50	DHAA	
C[C@@H]1CC[C@@H](CNC(=O)c2cc(O)nc(-c3ccccc3)c2)C1	1875337144	OEUFDUVYAKPOBM-ZIAGYGMSSA-N	310.397	3.620	0	50	DHAA	
Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1	8794	AKMNUCBQGHFICM-UHFFFAOYSA-N	319.324	3.723	0	50	DHAA	in-vitro
O=C(Cc1cccs1)Nc1nnc(C2CCCCC2)s1	380305	AVUGEWZWYUJDMU-UHFFFAOYSA-N	307.444	3.829	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)COc1cccc(C)c1	449232	XYLAXORCTOTGTL-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1	612926	LUMDCRGSIXGTRO-UHFFFAOYSA-N	305.377	3.770	0	50	DHAA	
CC(=O)c1cn(CC(=O)N[C@@H](C)c2ccccc2)c2ccccc12	614796	SPURGWXPHOCSSY-AWEZNQCLSA-N	320.392	3.721	0	50	DHAA	
CCc1ccc([C@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1	1427664	LRGNEMWLDCCJRY-OAHLLOKOSA-N	320.344	3.796	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=O)c1cc(C)c(C)s1	2731119	LSMKJQPFNORYSP-UHFFFAOYSA-N	309.412	3.774	0	50	DHAA	
CCCC[C@@H](CC)C(=O)N1CCN(c2ccccc2F)CC1	2988339	KKWKIHYYYCZWCJ-OAHLLOKOSA-N	306.425	3.691	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1ccc(C)c(C)c1	4196127	HMKWYLFVFLLTLG-UHFFFAOYSA-N	300.354	3.582	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)n1	8714382	XQQILRXMZICPMS-LLVKDONJSA-N	305.809	3.737	0	50	DHAA	
O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl	9231026	LXXMIWWIOUOXBA-UHFFFAOYSA-N	320.820	3.751	0	50	DHAA	
O=C(N[C@@H]1CCCN(C2CCCCCC2)C1)c1ccsc1	12576321	COBGIMCZKMGGGK-OAHLLOKOSA-N	306.475	3.665	0	50	DHAA	
CCCc1[nH]c([C@H]2CC(=O)N(C(C)C)C2)nc1-c1ccccc1	23581569	HSRKRYIXEUDLJU-HNNXBMFYSA-N	311.429	3.754	0	50	DHAA	
c1ccc(-c2c[nH]nc2C2CCN(Cc3cccnc3)CC2)cc1	67803200	DTGMPCJLFCCZCU-UHFFFAOYSA-N	318.424	3.851	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)CC(=O)Nc2ccccc2C)c(C)c1	67805103	JYPWRIPFEMODAO-INIZCTEOSA-N	324.424	3.818	0	50	DHAA	
Cc1cc(N2CCCN(Cc3ccc4[nH]ccc4c3)CC2)ccn1	72149967	YXGMVZRXESSKMR-UHFFFAOYSA-N	320.440	3.584	0	50	DHAA	
COc1ccccc1-c1cccc(-c2nc([C@@H]3CCOC3)no2)c1	96138712	OICHWRRBAKFFLV-OAHLLOKOSA-N	322.364	3.916	0	50	DHAA	
COCC1(CNC(=O)Nc2cccc3ncccc23)CCCC1	96163689	NWUSSJGPTZEVON-UHFFFAOYSA-N	313.401	3.563	0	50	DHAA	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccc1-c1ccccc1	101654073	HSUUAVPLNLLZLJ-IAGOWNOFSA-N	303.361	3.809	0	50	DHAA	
Fc1cccc(Nc2nnc(SCc3ncccn3)s2)c1	170611035	LGYXDWMOMQKNRC-UHFFFAOYSA-N	319.390	3.503	0	50	DHAA	
COc1ccc(NC(=O)N(C)[C@H]2CCc3ccccc32)c(C)n1	178037789	DERYCXNHLOANSA-INIZCTEOSA-N	311.385	3.550	0	50	DHAA	
CC(C)c1ccc2c(c1)[C@H](NC(=O)Cc1cccnc1)CCC2	179493937	HWZGTSQSMFSEED-LJQANCHMSA-N	308.425	3.941	0	50	DHAA	
Cc1ccsc1CNc1nnc(CCOc2ccccc2)o1	181978395	JPLDQIWPYPCIEE-UHFFFAOYSA-N	315.398	3.673	0	50	DHAA	
CN(C)S(=O)(=O)/C(=C/C=C\c1ccccc1)c1ccccc1	222036145	PJAULCWOIFZDCF-LBTXPRFTSA-N	313.422	3.632	0	50	DHAA	
Cc1cc(N2CCCC2)ccc1NC(=O)[C@H]1CCO[C@@H]1C(C)C	225475616	OGHJZTRSAOMRET-FUHWJXTLSA-N	316.445	3.595	0	50	DHAA	
Fc1cc(Br)cc(OC(F)F)c1Br	263625127	WZUQYNRIARMNSP-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CNc1ccc(Cl)c(C(=O)N[C@@H]2CCCc3occc32)c1	331776026	FEUPXEWYSXJVJK-CQSZACIVSA-N	304.777	3.782	0	50	DHAA	
CC(C)c1ccc(C(=O)N[C@H]2CCOc3c(F)cccc32)nc1	332374915	SZFYIUFKOCZNSW-HNNXBMFYSA-N	314.360	3.598	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN(c4nc(C)cnc4C)C3)[nH]c2c1	408228008	VETYIUNCGVATNU-HNNXBMFYSA-N	321.428	3.662	0	50	DHAA	
CSc1cccc(-c2ccc([C@@H](C)N3CCOCC3)cc2)n1	426503104	UEHDUTBSJOGXSY-CQSZACIVSA-N	314.454	3.864	0	50	DHAA	
Cc1cc(NC(=O)NC[C@H](O)c2ccccc2)cc(C)c1Cl	799518533	HFXRGXXSRYRTKC-HNNXBMFYSA-N	318.804	3.812	0	50	DHAA	
CCc1nccn1C[C@@H](C)NC1(c2ccccc2Cl)CC1	1506404842	JFLHSAGIQKVXAA-CYBMUJFWSA-N	303.837	3.766	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cc3ccccc3cn1)C2	1704340429	IIAJUWAEXYQOLE-QUCCMNQESA-N	324.424	3.656	0	50	DHAA	
COc1ccc(F)c(F)c1C(=O)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857674880	BPNRXQNAPZJTTQ-TUAOUCFPSA-N	309.356	3.530	0	50	DHAA	
FC(F)(F)c1cn2cc(Nc3ncc(Cl)cn3)ccc2n1	2325863039	RQBGIGSATNTTHY-UHFFFAOYSA-N	313.670	3.540	0	50	DHAA	
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1cccnc1	309201	SRUDJIQKKBQOHI-UHFFFAOYSA-N	302.377	3.608	0	50	DHAA	
Cc1cc(OCc2nc(-c3ccncc3)no2)ccc1Cl	355396	WRIPCMBBNWABHH-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
CC(C)n1c([C@@H](O)c2nc3ccccc3n2C)nc2ccccc21	372901	QAPIESRXTPIKFZ-KRWDZBQOSA-N	320.396	3.586	0	50	DHAA	
CC(=O)Nc1c(C)cc(Br)c(C)c1Br	392835	VXLDZBIHHVXGSE-UHFFFAOYSA-N	321.012	3.787	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1	485149	SVZWCCIPNOEZQG-UHFFFAOYSA-N	302.761	3.575	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nccs2)c1	619512	ADNOHYKLEDQPQM-UHFFFAOYSA-N	317.414	3.770	0	50	DHAA	
Cc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1	1016543	WCBQIFIMSZEPCD-UHFFFAOYSA-N	320.421	3.946	0	50	DHAA	
CCc1ccc(Nc2nc3ccccc3n3c(C)nnc23)cc1	1060364	VMMUORDVJQANNY-UHFFFAOYSA-N	303.369	3.892	0	50	DHAA	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1ccccc1F	2241474	LYWXRJCKVFWNTR-UHFFFAOYSA-N	316.763	3.933	0	50	DHAA	biogenic
Clc1nc(Cl)nc(Oc2ccc(Br)cc2)n1	2544769	PBAPUAPJFVDUGU-UHFFFAOYSA-N	320.961	3.733	0	50	DHAA	
CCOc1ccccc1OCCCOc1ccccc1C=O	2983807	RDJINPHVVHMCAC-UHFFFAOYSA-N	300.354	3.746	0	50	DHAA	
O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccccc1F	2995949	FGJZUMPPXQEYJP-UHFFFAOYSA-N	305.177	3.774	0	50	DHAA	
O=C(NCc1ccccc1)Nc1ccccc1Br	3159989	DZIBKSBTDSOETM-UHFFFAOYSA-N	305.175	3.771	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)[C@H]1CCCO1	4386755	TZXFDPXLLWPIDB-QGZVFWFLSA-N	321.380	3.656	0	50	DHAA	
COc1ccc(OC)c(NC(=O)N[C@H](C)c2ccccc2)c1	6699997	LOVBVOVYUWJATN-GFCCVEGCSA-N	300.358	3.587	0	50	DHAA	
O=C(O)Cc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	6700163	IGDFOGHRTZOXND-UHFFFAOYSA-N	304.733	3.611	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)Nc2ccc(F)cc2F)c1	6742632	RMAITPRBDLRKKR-JTQLQIEISA-N	306.312	3.856	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccc(OC[C@H]2CCCO2)cc1	8160537	XXFBIXAEOJZLSC-QGZVFWFLSA-N	312.369	3.888	0	50	DHAA	
O=C(Nc1cccc(OC[C@H]2CCCO2)c1)NC1CCCCC1	10297245	BSXIEICXSPXZQL-QGZVFWFLSA-N	318.417	3.699	0	50	DHAA	
O=C(N[C@H]1CCCc2nc(-c3ccccc3)ncc21)c1ccoc1	12429231	HVIHKPOKWYVDTD-KRWDZBQOSA-N	319.364	3.544	0	50	DHAA	
Cc1scc(C(=O)Nc2ccc(Br)cn2)c1C	13746828	LADPQCPXCKEOLF-UHFFFAOYSA-N	311.204	3.775	0	50	DHAA	
CC[C@@H](NC(=O)Nc1ccccc1)c1ccc(OC)c(OC)c1	65365110	VKCMRZYLVPQITQ-OAHLLOKOSA-N	314.385	3.977	0	50	DHAA	
CS[C@H](C)CCN(C)Cc1cn[nH]c1-c1ccc(F)cc1	67654139	NUEJFWUPPAQKJV-GFCCVEGCSA-N	307.438	3.789	0	50	DHAA	
Cc1cccc([C@@H](CNC(=O)c2sccc2Cl)N(C)C)c1	67974060	SGSNSWSQHFSUQZ-CQSZACIVSA-N	322.861	3.743	0	50	DHAA	
CN(Cc1cccc2ncccc12)C(=O)c1ccccc1N(C)C	77455164	YITLIWLKTJVRMU-UHFFFAOYSA-N	319.408	3.573	0	50	DHAA	
Cc1nc([C@H](C)N(C)C(=O)c2cccc(N(C)C)c2)c(C)s1	82137417	AASMBAXPLOYUGO-NSHDSACASA-N	317.458	3.659	0	50	DHAA	
CC[C@@H](C)c1csc(-c2ccc(S(=O)(=O)N(C)C)cc2)n1	132521743	DDVMYXBKBMURLY-LLVKDONJSA-N	324.471	3.574	0	50	DHAA	
C[C@@H]1CCCC[C@H]1OCC(=O)Nc1ccc(N(C)C)c(Cl)c1	170626360	BHBOYBNMDSCDFH-MLGOLLRUSA-N	324.852	3.940	0	50	DHAA	
O=C(Nc1ccc(Cl)nc1)N1Cc2ccccc2C2(CC2)C1	185770354	DEDFNEAPGUYYGV-UHFFFAOYSA-N	313.788	3.814	0	50	DHAA	
CCn1ccc2cc(CN3CC[C@H](n4nc(C)cc4C)C3)ccc21	216462979	SDVJSAXYKMLCMV-IBGZPJMESA-N	322.456	3.922	0	50	DHAA	
Cc1ccc(C)c(CC(=O)N[C@@H](C)c2nc(C)sc2C)c1	221285674	MQDZYYXNRBSIAK-LBPRGKRZSA-N	302.443	3.797	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)Cc1cccc2ccccc12	223474466	HOEQJBRISXXNKA-SFHVURJKSA-N	311.425	3.800	0	50	DHAA	
C[C@H](N[C@H]1CCCC[C@H]1OCc1ccccc1)c1cnccn1	252486281	HPDNWOPSOCAKNI-VDZJLULYSA-N	311.429	3.655	0	50	DHAA	
C[C@@H]1CCC[C@H](N2CCC(N[C@H]3CCCCC[C@@H]3CO)CC2)C1	253370590	SVLKZJVEULNRGK-JYBIWHBTSA-N	322.537	3.560	0	50	DHAA	
Cc1cnc(CN2CCC[C@@H]2c2ccc(F)cc2)c(C)c1O	253536031	DPVAXLIJYSLMGP-QGZVFWFLSA-N	300.377	3.880	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2ccc(C(N)=O)cc2)c2ccccc21	278225680	UVFFCDHVPBTJAX-INIZCTEOSA-N	322.408	3.576	0	50	DHAA	
CC(=O)c1cc(C(=O)NCCc2csc(C(C)C)n2)cs1	293000432	JACQKATXFKHEFX-UHFFFAOYSA-N	322.455	3.503	0	50	DHAA	
COc1ccc2c(c1)CCC[C@H]2CNCc1cnn(C(C)C)c1	341393361	LTCWJKICBRMZPD-KRWDZBQOSA-N	313.445	3.682	0	50	DHAA	
CCO[C@@H]1CCN(C(=O)c2csc3ccccc23)C[C@H]1C	408519871	JQSKMSYPMWPJIS-IUODEOHRSA-N	303.427	3.788	0	50	DHAA	
C[C@H]1CC(C)(C)CN1C(=O)CCc1ncc(-c2ccccc2)o1	412776487	GEAKFENCHSSFIP-AWEZNQCLSA-N	312.413	3.921	0	50	DHAA	
Cc1cc(CN)cc(NC(=O)[C@H]2C[C@H]2c2ccccc2Cl)c1	457371165	ISKWHOXYSDKHAU-HOTGVXAUSA-N	314.816	3.849	0	50	DHAA	
COc1cccc(C)c1C(=O)NC1(c2cc(F)ccc2F)CC1	952978418	LGVPDUHFPARLPU-UHFFFAOYSA-N	317.335	3.701	0	50	DHAA	
Cc1c(NC(=O)c2ccccc2F)cnn1-c1ccc(F)cc1	1130513756	UCFADPWLGFLKSU-UHFFFAOYSA-N	313.307	3.711	0	50	DHAA	
Cc1nccn1CCCN(C)C[C@@]1(c2ccccc2)CC1(C)C	1506398346	OZTJTCZZTFMBAC-HXUWFJFHSA-N	311.473	3.881	0	50	DHAA	
Cc1cc(F)ccc1N1CCC(NCCCn2cccc2)CC1	1506422604	DIGYLGRJZZQBLV-UHFFFAOYSA-N	315.436	3.584	0	50	DHAA	
COc1cc(F)ccc1-c1nccn1CC[C@@H]1CCCOC1	1857680725	NIZGQIISBJQYBC-ZDUSSCGKSA-N	304.365	3.515	0	50	DHAA	
CSc1ncccc1NC(=O)c1cc(-c2ccsc2)[nH]n1	1875246240	CAPLTAUTPOSFRJ-UHFFFAOYSA-N	316.411	3.507	0	50	DHAA	
C[C@H](CN(C)c1ccccc1)N=c1[nH]c2ccccc2cc1F	1875330000	NXLYLNZJCDCHJO-CQSZACIVSA-N	309.388	3.733	0	50	DHAA	
CC(C)(C)C(=O)OC[C@H](CN)Cc1ccc(C(C)(C)C)cc1	1875388914	VIZSUZCILGKGGJ-HNNXBMFYSA-N	305.462	3.691	0	50	DHAA	
C[C@H](NCc1c[nH]nc1-c1ccccc1)c1ccnc(Cl)c1	2325859299	USNUNGRAOFDXKJ-LBPRGKRZSA-N	312.804	3.976	0	50	DHAA	
O=C(COc1ccccc1)Nc1nc(-c2ccccc2)cs1	49978	RLDGNSIDQUWZNA-UHFFFAOYSA-N	310.378	3.828	0	50	DHAA	
CC(=O)N1CCC(C(=O)c2c(C)c(C)c(C)c(C)c2C)CC1	142015	JWRQDIAJPGXIMR-UHFFFAOYSA-N	301.430	3.670	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1	175055	BWMSCBOAFRUBGF-UHFFFAOYSA-N	324.361	3.761	0	50	DHAA	
Cc1ccc(C)c(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c1	307222	QLXRXRHGDDURGV-UHFFFAOYSA-N	319.518	3.899	0	50	DHAA	
CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1	342087	OTURJNYUAXNPOI-UHFFFAOYSA-N	314.410	3.601	0	50	DHAA	
CC[C@@H](C)N(C(C)=O)c1ccc(N(C(C)=O)[C@H](C)CC)cc1	390437	RKKIUOJPJCINRW-ZIAGYGMSSA-N	304.434	3.989	0	50	DHAA	
Cc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1	452601	WCMGCWLFUHTPOW-UHFFFAOYSA-N	311.454	3.514	0	50	DHAA	
COc1ccc(CCNC(=O)c2ccc(C)cc2Cl)cc1	458322	XSDFRMMFPXUQGI-UHFFFAOYSA-N	303.789	3.630	0	50	DHAA	
O=C(Cc1ccccc1)Nc1nnc(CC2=CCCCC2)s1	618085	HIOMBOFVZIYLKE-UHFFFAOYSA-N	313.426	3.762	0	50	DHAA	
CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1	984037	FNPUIHQSKJCSGX-UHFFFAOYSA-N	300.796	3.557	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)CSc2ccc(F)cc2)cc1	2619856	IFKRIFHBSWLORR-UHFFFAOYSA-N	318.373	3.515	0	50	DHAA	
CCC[C@H](C)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1	2865389	DSLAUFMJEVMVLB-NSHDSACASA-N	319.430	3.632	0	50	DHAA	
CCc1ncc([C@@](O)(c2ccccc2)c2cc(C)ccc2C)n1C	4662665	ATZIDGRZRBSITN-OAQYLSRUSA-N	320.436	3.884	0	50	DHAA	
COc1ccc(OC)c2c(C)cc(N3CCC[C@@H](C)C3)nc12	4997304	YAGMKDLVNFKIBB-GFCCVEGCSA-N	300.402	3.797	0	50	DHAA	
Cc1c(C(=O)Cn2cnc3ccccc32)c2ccccc2n1C	4999359	ZFWXDETXFSQQSQ-UHFFFAOYSA-N	303.365	3.719	0	50	DHAA	
CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)cc1	5135029	NVMALHVVQSWGPG-UHFFFAOYSA-N	301.411	3.539	0	50	DHAA	
O=c1oc2ccccc2cc1-c1nc(-c2ccc(F)cc2)no1	6701518	DXJRNSUFUZKSLH-UHFFFAOYSA-N	308.268	3.649	0	50	DHAA	
CSc1ccccc1C(=O)NCCCN1C[C@@H](C)C[C@H](C)C1	13668314	DRHNEZLSSKRTHV-GJZGRUSLSA-N	320.502	3.506	0	50	DHAA	
Cc1cccc(NC(=O)Nc2ccccc2Br)n1	13745969	INWQUFCFXNKUEK-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1ccc(F)cc1	37685652	OMNHPLKQVSKZMZ-UHFFFAOYSA-N	300.264	3.516	0	50	DHAA	
CC(=O)c1ccc(-n2cnnc2Cc2c[nH]c3ccccc23)cc1	67921039	AAUFEOLVRJXXFV-UHFFFAOYSA-N	316.364	3.542	0	50	DHAA	
Cc1cc2nc(-c3ccccc3)cc(NCc3cc(C)on3)n2n1	72411689	UFGVLOHWTVFUFK-UHFFFAOYSA-N	319.368	3.613	0	50	DHAA	
CC(=O)c1ccc(-c2cc(Cl)c3c(c2)C[C@@H](CN)O3)s1	142520180	XBXYMMAQSQFHPT-NSHDSACASA-N	307.802	3.533	0	50	DHAA	
C[C@@H](N[C@@H]1CCCN(Cc2ccccc2)C1)c1cccc(O)c1	192035556	IHGFPLSCLQUCSY-VQIMIIECSA-N	310.441	3.707	0	50	DHAA	
CC(C)n1ccc(NC(=O)N[C@@H]2CCc3c(Cl)cccc32)n1	280548542	QUHSGQKGPDJSLZ-CQSZACIVSA-N	318.808	3.926	0	50	DHAA	
Cc1[nH]c(C(=O)O)c(C)c1C(=O)N1CCC2(CCCCCC2)C1	299757274	JXNCAVZYRBBGEF-UHFFFAOYSA-N	318.417	3.516	0	50	DHAA	
c1ccc(-c2csc(CN3CCC[C@H]3Cn3cncn3)c2)cc1	378200657	LJKLAGCEFSYTNO-KRWDZBQOSA-N	324.453	3.671	0	50	DHAA	
CCC(=O)Nc1cc(NC(=O)CCC(F)(F)F)ccc1C	822535047	WGWXXIVGFRMVGG-UHFFFAOYSA-N	302.296	3.625	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ccco1)NCCc1ccccn1	827802442	MNPZUNNVFYUMLE-GOSISDBHSA-N	320.392	3.556	0	50	DHAA	
CC(C)c1nnc(Cn2ccnc2[C@@H](O)C2CCCCC2)s1	849951341	MKGFLTNOZHYXSQ-AWEZNQCLSA-N	320.462	3.520	0	50	DHAA	
O=C(c1ccc2ccccc2c1)N1CCC[C@@]2(CCC[C@H]2O)C1	1704300824	XCEJQIHTMKKNPA-QUCCMNQESA-N	309.409	3.607	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1ccc(C)c(C)c1)C2	1704345552	ZNGYUBDGBUQKCZ-IEBWSBKVSA-N	301.430	3.725	0	50	DHAA	
Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1	1772491186	WXCHSJFMWZVWRG-UHFFFAOYSA-N	308.432	3.786	0	50	DHAA	
NC1CCC(NC(=O)c2cc(-c3ccc(F)cc3)cs2)CC1	1857527455	LLYDWNVPNQQUKI-UHFFFAOYSA-N	318.417	3.554	0	50	DHAA	
COc1cc(F)c(-c2nccn2C2(C3CC3)CC2)cc1OC	1857672600	HIGKVQORCGHTFC-UHFFFAOYSA-N	302.349	3.606	0	50	DHAA	
FC(F)(F)c1ccccc1-c1nccn1CC[C@@H]1CCOC1	1857738623	QGROPOHYVBCAMI-GFCCVEGCSA-N	310.319	3.996	0	50	DHAA	
C[C@@H](c1cnn(C)c1)n1ccnc1-c1c(F)cccc1Cl	1875245278	SNCXGBHWTFJRMS-JTQLQIEISA-N	304.756	3.685	0	50	DHAA	
Cc1cc(C)c([C@@H](CO)NCc2c(C)cc(C)nc2C)c(C)c1	2325771920	BXBRMRCLTPWJMH-LJQANCHMSA-N	312.457	3.755	0	50	DHAA	
O=C1CC[C@H](c2ccccc2)CCN1Cc1nccn1C1CC1	2356161111	GPQJGITVPDPUDG-INIZCTEOSA-N	309.413	3.514	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1cccc2nsnc12	104058	MSNHFWQWIJTNNG-UHFFFAOYSA-N	319.773	3.606	0	50	DHAA	
N=C1N(Cc2ccccc2)Cc2ccccc2C12CCOCC2	139592	ZRNUDWBFPOZMMS-UHFFFAOYSA-N	306.409	3.728	0	50	DHAA	
O=C(c1ccccc1)N1N=C(c2ccco2)C[C@@H]1c1ccco1	385990	OMUQWTCVAMDYCO-OAHLLOKOSA-N	306.321	3.864	0	50	DHAA	
Cc1ccc(NN2C(=O)c3cccc4cccc(c34)C2=O)cc1	446346	OWBPLAVIOMPQKK-UHFFFAOYSA-N	302.333	3.771	0	50	DHAA	
COc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1	503624	IQKBVYFZPWDRBT-UHFFFAOYSA-N	316.364	3.800	0	50	DHAA	
CC[C@H](c1nc2ccccc2n1C)[C@@H](O)c1ccc(OC)cc1	517022	LFPMEGRUEKPWFX-YJBOKZPZSA-N	310.397	3.809	0	50	DHAA	
CCn1c(SCc2ccccc2F)nnc1-c1ccccn1	532782	IUCQTMNZVVBAIS-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
COc1cccc(OCCOc2ccc(Br)cc2)c1	2986923	SBAGQKRKRNODRE-UHFFFAOYSA-N	323.186	3.916	0	50	DHAA	
CC(C)c1ccc([C@@H](CC(=O)O)NC(=O)c2cccs2)cc1	4089469	DMMKCNCQCHFLCX-CQSZACIVSA-N	317.410	3.817	0	50	DHAA	
CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O	4457183	DIIZXAONKMEMAT-RVDMUPIBSA-N	312.394	3.842	0	50	DHAA	
COc1ccc2nc(SC[C@@H]3CC3(Cl)Cl)[nH]c2c1	6975205	VOZFRWCWOKHDPQ-ZETCQYMHSA-N	303.214	3.857	0	50	DHAA	
C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccccc1F	12380692	LZIDFMSASSTVMH-LLVKDONJSA-N	307.752	3.563	0	50	DHAA	
CCOc1ccc([C@H](C)NC(=O)Cc2ccccc2F)cc1	13329310	YCBANFZOMQVBJT-ZDUSSCGKSA-N	301.361	3.644	0	50	DHAA	
Cc1cccc(NC(=O)[C@H](C)Sc2nc(C)cc(C)n2)c1	13942652	GNNUEWNZFCXBOM-ZDUSSCGKSA-N	301.415	3.521	0	50	DHAA	
COc1ccc(NC(=O)NC2CCCCCCC2)c(OC)c1	15934154	XFLBSMAMODHUKE-UHFFFAOYSA-N	306.406	3.938	0	50	DHAA	
Cc1cccc(O[C@H](C)C(=O)Nc2cc(C(C)(C)C)on2)c1C	16602635	OTIMFQLXNGKBGE-CYBMUJFWSA-N	316.401	3.995	0	50	DHAA	
COc1ccccc1CCNCc1ccc(Br)cc1	19721057	QWIGSZMHHPPRII-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
CC(C)c1ccccc1NC(=O)[C@H](C)NC(=O)c1cccs1	20400164	HWVYEDLMCITYKR-LBPRGKRZSA-N	316.426	3.629	0	50	DHAA	
Cc1cccc(C[C@@H](C)n2cnc3cccc(Cl)c3c2=O)n1	32520266	RKDBNZJGYYWIDY-GFCCVEGCSA-N	313.788	3.557	0	50	DHAA	
CCC(=O)Nc1cc(NC(=O)Cc2ccccc2C)ccc1C	36567469	DDWMBYGZPYAQCY-UHFFFAOYSA-N	310.397	3.833	0	50	DHAA	
O=C1C[C@H](c2cccc3c2oc2ccccc23)c2c[nH]nc2N1	65404411	SINMBXKBGGHUPR-CYBMUJFWSA-N	303.321	3.783	0	50	DHAA	
COCc1ccc(-c2nc(C)nn2-c2cccc3cccnc23)o1	65463368	CZXNRGOYEAASPT-UHFFFAOYSA-N	320.352	3.530	0	50	DHAA	
C[C@@H](c1ccc2ccccc2c1)N(C)C(=O)CCc1cc(O)no1	67642546	OUIAFXVSCOIJMF-ZDUSSCGKSA-N	324.380	3.686	0	50	DHAA	
Cc1ccc(C[C@@H](C)NC2CCN(C(=O)CC(C)C)CC2)cc1	71279047	KOMSKSQRBTVWKU-QGZVFWFLSA-N	316.489	3.553	0	50	DHAA	
Cc1nn(C)c2c1[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2	72115806	SWNCUVVXYUILHA-SNVBAGLBSA-N	310.184	3.509	0	50	DHAA	
CCCc1cc(N[C@H](C)c2csc(C)n2)n2nccc2n1	72158766	YTKLLTUDOCMOKE-SNVBAGLBSA-N	301.419	3.620	0	50	DHAA	
Cc1cccc([C@H]2CCCN(C(=O)CCc3cccnc3)C2)c1	77506033	QADBLSPITOHWBK-IBGZPJMESA-N	308.425	3.729	0	50	DHAA	
CCCCCN(C)CCOc1ccccc1Br	96026636	QCSKEPPXDQRVGE-UHFFFAOYSA-N	300.240	3.950	0	50	DHAA	
COc1nc2ccccc2cc1-c1ccc(C(N)=O)c(Cl)c1	96132978	AQPQXFTWBJGTOI-UHFFFAOYSA-N	312.756	3.663	0	50	DHAA	
CCc1nccn1[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1	124652819	FTRUTFPPIURCCY-GOSISDBHSA-N	320.440	3.831	0	50	DHAA	
O=C(/C=C/c1ccnc(Cl)c1)N1CCCc2ccccc2C1	130969168	PLMYXHFMUDFFMV-BQYQJAHWSA-N	312.800	3.723	0	50	DHAA	
CN(C)Cc1cccc(C(=O)N2CCC[C@H](C(C)(C)C)C2)c1	225444002	FSRHIJFQUMMLOQ-KRWDZBQOSA-N	302.462	3.647	0	50	DHAA	
COc1ccc(-c2ccnc3nc(CCC4CCCC4)nn23)cc1	253411232	OJDCEOVKDKOJQH-UHFFFAOYSA-N	322.412	3.923	0	50	DHAA	
Cc1ccc2c(c1)N(Cc1nnc(C3CC3)n1C1CC1)C[C@H](C)O2	253427421	TZTQWPKZNLUTHG-ZDUSSCGKSA-N	324.428	3.586	0	50	DHAA	
CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H]1c1ccccc1	257356014	FFEVEWPSMCPLDX-VQTJNVASSA-N	309.409	3.912	0	50	DHAA	
C[C@H]1[C@@H](Cc2ccccc2)CCN1Cc1ccc(C(=O)O)cc1	263558800	AMPYHXVRKGLNBE-HNAYVOBHSA-N	309.409	3.838	0	50	DHAA	
Cc1noc(C)c1-c1noc([C@@H]2CCCc3c(O)cccc32)n1	333284939	YQPCAOYNMCQXNW-CYBMUJFWSA-N	311.341	3.515	0	50	DHAA	
C[C@@H]1CCC[C@H](NC(=O)c2coc(Br)c2)[C@@H]1C	344220430	GWVUMAIRGAFNCH-KKZNHRDASA-N	300.196	3.597	0	50	DHAA	
CO[C@H](C(=O)Nc1cccc(-c2cnco2)c1)c1ccccc1	368772691	MQDPBENVMOYKLZ-KRWDZBQOSA-N	308.337	3.668	0	50	DHAA	
Cc1c(N[C@@H](C2CCCC2)C2CC2)cnn1C1CCOCC1	453262033	VNLZDCUVRWXEEJ-SFHVURJKSA-N	303.450	3.924	0	50	DHAA	
CC(C)C[C@](C)(CC(=O)O)C(=O)N(C)C1CCC(F)(F)CC1	634944231	RNTFQPQLIOHILO-OAHLLOKOSA-N	319.392	3.550	0	50	DHAA	
CC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)s1	822512865	OBGNCGGZILKBKC-SECBINFHSA-N	301.367	3.526	0	50	DHAA	
CCSc1cnc(O)c(C(=O)N2CC(C)(C)[C@@H]3CCC[C@@H]32)c1	891165348	FOALWLRCISTBLL-KGLIPLIRSA-N	320.458	3.550	0	50	DHAA	
CCCc1cnc(C)nc1N[C@H](c1ccccc1)c1nccn1C	1704342511	DQYMVOVERQXZLE-QGZVFWFLSA-N	321.428	3.673	0	50	DHAA	
Cc1ncc(-c2nccn2-c2ccc3nc(C(C)C)[nH]c3c2)cn1	1775979117	XXLDHOSAGCNBKZ-UHFFFAOYSA-N	318.384	3.637	0	50	DHAA	
O=C(O)[C@@H]1[C@H]2C[C@H](NCc3cccc(-c4ccccc4)c3)C[C@H]21	1875326737	TVRYCOWIQKXDKY-FNCFJJJESA-N	307.393	3.552	0	50	DHAA	
C=CC(=O)N(Cc1cc2ccccc2s1)[C@H]1CCO[C@H](C)C1	1875381790	HWJQFMKVWZIXIN-HIFRSBDPSA-N	315.438	3.983	0	50	DHAA	
CC(C)(C)c1cnc(NC(=O)C23CCC(F)(CC2)CC3)nc1	2325768088	DYFLOWUBNBOUCW-UHFFFAOYSA-N	305.397	3.775	0	50	DHAA	
Cc1ccc(C(C)(C)CN[C@@H](C)c2ccc3c[nH]nc3c2)nc1	2325809754	HNNFROCJQSPHCF-AWEZNQCLSA-N	308.429	3.895	0	50	DHAA	
COc1ccc([C@H](C)CC(=O)OCc2ccc3n[nH]cc3c2)cc1	2325855363	UNWAGZCIQOEKRW-CYBMUJFWSA-N	324.380	3.809	0	50	DHAA	
Cc1sc2ncn(Cc3c(F)cccc3Cl)c(=O)c2c1C	132387	LXFUFFWPQRKZKH-UHFFFAOYSA-N	322.792	3.916	0	50	DHAA	
O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)O)cc1	310029	ZAMQJLOHAQCWBZ-UHFFFAOYSA-N	305.333	3.719	0	50	DHAA	
COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1	440032	PXQAUWCCJNOJFM-OUKQBFOZSA-N	304.349	3.726	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1	463439	HRIJWNXBAUQKPN-UHFFFAOYSA-N	300.333	3.673	0	50	DHAA	
Cc1sc2nc(NC(=O)c3ccccc3)sc(=O)c2c1C	1241443	DDWRLDXZXFYREP-UHFFFAOYSA-N	316.407	3.587	0	50	DHAA	
CC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C	1263015	BDXCMCZTMDOVNK-UHFFFAOYSA-N	321.384	3.600	0	50	DHAA	
COC(=O)[C@H](CC(=O)c1ccccc1)c1cccc(Cl)c1	1397566	QTTRBGPAYKCILN-OAHLLOKOSA-N	302.757	3.870	0	50	DHAA	
COc1ccc(C(=O)c2ccc(Br)cc2)c(OC)c1	1556182	USRKPOOINGUBHK-UHFFFAOYSA-N	321.170	3.697	0	50	DHAA	
O=C(NC(=O)c1ccccc1)Nc1cccc(C(F)(F)F)c1	2577173	GTWNADSAVQUSMU-UHFFFAOYSA-N	308.259	3.667	0	50	DHAA	
CCCOC(=O)c1c(NC(=O)OC)sc2c1CC[C@H](C)C2	2794891	MRMSVUWWBFPMLA-VIFPVBQESA-N	311.403	3.618	0	50	DHAA	
CC(C)(CO)NC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	2825575	APKGPOONTAGLPH-UHFFFAOYSA-N	305.462	3.782	0	50	DHAA	
C[C@@H](C(=O)NC1CCCCC1)N1C(=O)c2cccc3cccc1c23	2882002	NPZAKOFOSWJBNH-ZDUSSCGKSA-N	322.408	3.637	0	50	DHAA	
CC[C@@H](C(=O)NCc1ccc(OC)c(OC)c1)c1ccccc1	3342385	YKWOCSNHJUBUCP-MRXNPFEDSA-N	313.397	3.514	0	50	DHAA	
CCOc1ccc(S(=O)(=O)N[C@H](CC)c2ccccc2)cc1	17055022	LEDZWXRSTXJHIE-QGZVFWFLSA-N	319.426	3.515	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)Cc1cc2ccccc2[nH]c1=O	67654507	KQOKHRVMYQPMPJ-CQSZACIVSA-N	322.408	3.730	0	50	DHAA	
C[C@@H]1CN(Cc2cc(C3CCCCC3)no2)CC[C@@]1(O)C1CC1	91486145	MXUMUCSHBLBKFQ-KUHUBIRLSA-N	318.461	3.705	0	50	DHAA	
Cc1nc(CN2C[C@@](C)(c3ccccc3)CCC2=O)cs1	91998043	RMUCBAHVCSKITG-KRWDZBQOSA-N	300.427	3.532	0	50	DHAA	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@]12C(=O)CC[C@@H]1C2(C)C	101140296	UYJUVLYJGWENSM-HLMBZOQJSA-N	306.446	3.996	0	50	DHAA	
CC(C)C[C@H](C)N(C(=O)[C@H]1CCOC1)c1ccc2[nH]ccc2c1	170620363	HCXSXTUSXPQRNT-HOCLYGCPSA-N	314.429	3.972	0	50	DHAA	
C[C@@H](CNC(=O)c1cc(Cl)ccc1Cl)c1nccs1	183508035	GRXYGCACVTWRJO-QMMMGPOBSA-N	315.225	3.983	0	50	DHAA	
Cc1nc2ccc(NC(=O)[C@H]3CCCc4cccnc43)cc2o1	193953791	NCWJSMQVARDLQO-AWEZNQCLSA-N	307.353	3.590	0	50	DHAA	
CC(C)(C)C(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1	212192810	KBFSJXAPEUNBFK-MSOLQXFVSA-N	311.425	3.563	0	50	DHAA	
Cc1cc(CNC[C@@H]2CCCOC2)ccc1Oc1cccnc1	237630464	WCFNEMBBHFYDTK-KRWDZBQOSA-N	312.413	3.699	0	50	DHAA	
c1cc(CNc2cccc3nonc23)cc(-c2ccncc2)c1	253416061	SWHVIDTUUWOOEI-UHFFFAOYSA-N	302.337	3.897	0	50	DHAA	
CC(=O)N(Cc1ccncc1)c1ccc(F)c(Br)c1	253430549	RBTWNINIQAMFAS-UHFFFAOYSA-N	323.165	3.536	0	50	DHAA	
COc1cc(CN2CCNc3ccccc32)ccc1OC(F)F	261617462	BUKXVEXQXLCFFH-UHFFFAOYSA-N	320.339	3.729	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)C[C@@H](N)c2ccccc2)cc1	378204605	WMZMXVNUTHYRKV-RTBURBONSA-N	308.425	3.749	0	50	DHAA	
Cc1noc(C)c1CNC(=O)c1ccc(OC(C)C)cc1Cl	457483688	UBBAVOJZTDMTFJ-UHFFFAOYSA-N	322.792	3.662	0	50	DHAA	
Cc1cc(C)c2c(c1)CC[C@H]2NCc1cnn(CC(F)(F)F)c1	655722683	BUVZYEATIXAIKN-OAHLLOKOSA-N	323.362	3.839	0	50	DHAA	
C[C@H](Cc1ccsc1)NC(=O)C1(N2CCCC2)CCCCC1	821772443	NQDIVHXZYAQNLL-OAHLLOKOSA-N	320.502	3.594	0	50	DHAA	
CCNc1ccc(NC(=O)CCc2c[nH]c3cc(C)ccc23)cn1	1456642769	YTCWQXKCZPKNIM-UHFFFAOYSA-N	322.412	3.874	0	50	DHAA	
CN(CC[C@H]1CCCCO1)c1ccnc2c(F)cc(F)cc12	1506425013	KGDMAZKKRLLZEC-CYBMUJFWSA-N	306.356	3.908	0	50	DHAA	
COc1cc(Cl)cc2cc(C(=O)N3C[C@@H]4C[C@]4(C)C3)oc12	1772806233	WQMMURRMMSTLPK-MGPLVRAMSA-N	305.761	3.577	0	50	DHAA	
Cc1cn2c(-c3ccc(O)c(OC(F)(F)F)c3)cccc2n1	1772809312	SLNDCPVIEBKKFP-UHFFFAOYSA-N	308.259	3.914	0	50	DHAA	
Cc1cc2cc(C(=O)NC[C@@]34CCC[C@@H](C3)OC4)oc2cc1C	1857527462	NKVGAXGFWFXZIE-HNAYVOBHSA-N	313.397	3.739	0	50	DHAA	
Cc1occc1[S@@](C)(=O)=NC(=O)[C@@H]1C[C@H]2CCC[C@H](C2)C1	2325823690	APDDSWXUXYYMRB-PBMXDMTDSA-N	309.431	3.788	0	50	DHAA	
c1ccc(COCCC2(CNc3ncc4ccnc-4[nH]3)CC2)cc1	2325839855	HEIDITJRJHFDOX-UHFFFAOYSA-N	322.412	3.709	0	50	DHAA	
c1ccc(CCC[C@@H]2CCCN(C3=NCCN3C3CC3)C2)cc1	2325842292	TZWPCOWVVISQMU-GOSISDBHSA-N	311.473	3.555	0	50	DHAA	
Oc1ncc(CNCc2ccc3cccnc3c2)c2ccccc12	2325856091	AKCDFOZSOHQNPF-UHFFFAOYSA-N	315.376	3.778	0	50	DHAA	
CN1CCN(Cc2ccc3ccc(Cl)cc3n2)c2cnccc21	2325857836	RCQAGHYXLRABRV-UHFFFAOYSA-N	324.815	3.740	0	50	DHAA	
CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1	367722	ZHSNHJGTZLCZAK-UHFFFAOYSA-N	308.337	3.512	0	50	DHAA	
O=Cc1cc(Br)ccc1OCc1ccccc1F	445752	VYTIHFUUARETBM-UHFFFAOYSA-N	309.134	3.980	0	50	DHAA	
CCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1	455105	QUEPSWQOLZOABR-UHFFFAOYSA-N	314.410	3.521	0	50	DHAA	
COc1ccc2nc(NC(=O)Cc3ccc(C)cc3)sc2c1	465370	DUPFUUDZOOZTQX-UHFFFAOYSA-N	312.394	3.795	0	50	DHAA	
C[C@H]1CCCCN1C(=O)/C=C/c1ccc(Br)cc1	476498	CSZZHDFJKDLWPK-PMDBQALLSA-N	308.219	3.863	0	50	DHAA	
O=C(COc1ccccc1)Nc1ccccc1N1CCCCC1	587069	IUYPJKYOHWUNDH-UHFFFAOYSA-N	310.397	3.694	0	50	DHAA	
COC(=O)[C@@H](OC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	1386241	SZMROFKGANKWSQ-HNNXBMFYSA-N	308.418	3.848	0	50	DHAA	
Cc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)c(C)c1	6742318	NIJAVBOLKUYEMU-UHFFFAOYSA-N	315.461	3.786	0	50	DHAA	
CCN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)CC1	7964209	APAQGQQVPBJPJV-UHFFFAOYSA-N	308.425	3.568	0	50	DHAA	
CC(=O)c1ccc2nc(C)c(CN3CCC(C)CC3)c(O)c2c1	8717954	OAELDSILLFHNED-UHFFFAOYSA-N	312.413	3.683	0	50	DHAA	
CCCCNC(=O)c1cccc(NC(=O)c2ccccc2C)c1	12138317	COYCNTKSNGFWDH-UHFFFAOYSA-N	310.397	3.777	0	50	DHAA	
O=C(O)CC1(CC(=O)Nc2nc3ccccc3s2)CCCC1	17054640	URPRPKLCGOOUPI-UHFFFAOYSA-N	318.398	3.660	0	50	DHAA	
CC(C)[C@H](C)N(Cc1cccc(OCCO)c1)Cc1ccco1	55270444	WOOWASBKCIMNAW-INIZCTEOSA-N	317.429	3.697	0	50	DHAA	
CCCN(Cc1nc2ccccc2[nH]1)Cc1ccccc1OC	55369865	RFNTWNCRWSVRKP-UHFFFAOYSA-N	309.413	3.984	0	50	DHAA	
Cc1cc(I)c(F)cc1Br	63360953	ISLHUHGOROORJE-UHFFFAOYSA-N	314.923	3.501	0	50	DHAA	
COc1cc(OC)c(-c2[nH]cnc2-c2ccccc2)c(OC)c1	65394620	OENWXNVHZIOOFO-UHFFFAOYSA-N	310.353	3.770	0	50	DHAA	
O=C(NCC1CCCCC1)C1CCN(Cc2ccccc2)CC1	72437398	KEHFVUXRXYSEMS-UHFFFAOYSA-N	314.473	3.595	0	50	DHAA	
O[C@H](Cc1ccccc1)C1CCN(Cc2cccs2)CC1	72473741	ZMRBHALPTIWGCJ-GOSISDBHSA-N	301.455	3.564	0	50	DHAA	
c1ccc2c(c1)OC1(CCC1)C[C@H]2NCCN1CCCCC1	128261852	FWZFXCLHMZAPDY-QGZVFWFLSA-N	300.446	3.508	0	50	DHAA	
CCn1cc(C2CCN(C(=O)[C@H]3CCCCC3(C)C)CC2)cn1	194164315	AVZJWLHBDLGRPK-QGZVFWFLSA-N	317.477	3.825	0	50	DHAA	
CCOC(=O)NCCC(=O)O[C@@H]1C[C@@H](C(C)C)c2ccccc21	225527263	QKOMHYWDSZBENM-JKSUJKDBSA-N	319.401	3.550	0	50	DHAA	
O=c1[nH]c2c(s1)[C@@H]1c3ccccc3O[C@@H]3CCC[C@@H](S2)[C@@H]13	238924285	RPODNVZRIFIAQZ-LPWJVIDDSA-N	317.435	3.604	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@H](C)N[C@@H](C)C[C@H]1C[C@H]2CC[C@H]1C2	241774017	RMILTZKIJPFMBX-IGISWZIWSA-N	303.494	3.772	0	50	DHAA	
COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccc(Cl)s1	241926431	UGEDMKHJENWVRB-RTXFEEFZSA-N	313.850	3.708	0	50	DHAA	
O=C([C@@H]1C[C@@H]1c1ccco1)N1CCCCC[C@H]1c1ccncc1	247803324	HGUZONOSXCKJFL-BBWFWOEESA-N	310.397	3.922	0	50	DHAA	
Cc1sccc1CNc1cccc(N2CCOC2=O)c1C	293409377	YUZVAJDOGCSHQL-UHFFFAOYSA-N	302.399	3.934	0	50	DHAA	
CC[C@@H](CN1CCC(OC[C@H]2CCOC2)CC1)c1ccccc1	408514008	HUZNJIMUIFUYTB-ROUUACIJSA-N	317.473	3.698	0	50	DHAA	
Cc1ccc(C2CC2)c(C(=O)N2CC[C@@H](C3CCOCC3)C2)c1	424778079	USDXIEFVWADNJL-QGZVFWFLSA-N	313.441	3.761	0	50	DHAA	
C[C@H](c1ccc(-c2cncc(C(F)F)c2)cc1)S(C)(=O)=O	665215726	BLWPQTRHBBUKNJ-SNVBAGLBSA-N	311.353	3.792	0	50	DHAA	
CCCc1ccc(CN2CCC[C@H](Cn3ccnc3C)C2)o1	670472259	QYSDJSZDLDGFIZ-INIZCTEOSA-N	301.434	3.649	0	50	DHAA	
Cc1cc2cc(NC(=O)c3cccc4nccnc34)ccc2o1	825307194	BGURNHZSXCLBFZ-UHFFFAOYSA-N	303.321	3.937	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(CCOc1cccc(C)c1C)C2	1704299433	PKSGEJPWOWWVTL-WOJBJXKFSA-N	317.473	3.963	0	50	DHAA	
CCSCc1nnc2sc(-c3ccccc3Cl)nn12	1775972049	BLKZDCLMSFDDJZ-UHFFFAOYSA-N	310.835	3.759	0	50	DHAA	
C[C@@H](CN1CCC(Cc2ccc(O)nc2)CC1)c1ccccc1	1857673442	IWDPHSRQQNRIIT-INIZCTEOSA-N	310.441	3.845	0	50	DHAA	
COc1ccc(-c2nccn2CC[C@@H]2CCCOC2)c(C)c1C	1857677349	XKUXRRJVKTVWJB-INIZCTEOSA-N	314.429	3.992	0	50	DHAA	
Cc1ccc2ncccc2c1-c1nccn1[C@H](C)c1cnn(C)c1	1857689908	OHICGGLTACQCCZ-CQSZACIVSA-N	317.396	3.750	0	50	DHAA	
Cc1ccc2nc(O)c(-c3nccn3[C@@H]3CCC[C@@H](N)C3)cc2c1	1857707103	ZNJQDPXQMWJMLU-HUUCEWRRSA-N	322.412	3.555	0	50	DHAA	
C[C@@]1(Cc2ccc(F)cc2)CCCN1c1ncc(C=O)cc1F	1875388022	KATDMQYVONJMDH-SFHVURJKSA-N	316.351	3.774	0	50	DHAA	
c1ccc2sc(CNCCn3cnc4c3CCCC4)cc2c1	2325856795	CQTGUUCBKSXKDI-UHFFFAOYSA-N	311.454	3.766	0	50	DHAA	
Cc1cc(NCCCn2cncn2)c2ccc(C)c(Cl)c2n1	2325858970	IPFUCANLOVIVNC-UHFFFAOYSA-N	315.808	3.599	0	50	DHAA	
CCCc1nc2ccccc2n1C[C@H](O)COc1ccc(C)cc1	242817	QVNBCTFNKHPFHY-INIZCTEOSA-N	324.424	3.737	0	50	DHAA	
CC(C)C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1	454062	HMTDAIOLVRBUDI-UHFFFAOYSA-N	307.353	3.998	0	50	DHAA	
CCN(CC)C(=O)[C@@H]1CCCN(Cc2ccc(C(C)C)cc2)C1	2490868	MMGNIEASGWZUQL-LJQANCHMSA-N	316.489	3.890	0	50	DHAA	
C[C@]1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl	2876682	JNTGQMZVYRQNPW-GFCCVEGCSA-N	306.620	3.583	0	50	DHAA	
C[C@H](Oc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1	3901754	SBCMJKRWCSBOEA-KRWDZBQOSA-N	323.436	3.935	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCCC1	4838731	MYUQNASXBBODRG-UHFFFAOYSA-N	322.836	3.695	0	50	DHAA	
CCCC(=O)Nc1cccc(NC(=O)CCc2ccccc2)c1	4855231	VTJAGMWVNVICEZ-UHFFFAOYSA-N	310.397	3.997	0	50	DHAA	
Cc1cccc(CN(c2ccccc2Cl)S(C)(=O)=O)c1	4858655	XKGDHPRGSXWFHJ-UHFFFAOYSA-N	309.818	3.615	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccn1	6702490	BTXMMQYPYJNPGA-UHFFFAOYSA-N	314.348	3.877	0	50	DHAA	
CC1CCN(C(=O)c2ccccc2NC(=O)C(C)(C)C)CC1	6702780	UJBLKQFAVNERRK-UHFFFAOYSA-N	302.418	3.543	0	50	DHAA	
C[C@@H]1CCc2onc(C(=O)N[C@@H]3CCCc4ccccc43)c2C1	6851900	DDRLPDPZRRPECA-MLGOLLRUSA-N	310.397	3.607	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)c2ccccc2C)cc1	12138322	DLPXXRSTSCYVIV-AWEZNQCLSA-N	310.397	3.776	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1	13331942	LADACQROGNTOHB-JTQLQIEISA-N	309.291	3.983	0	50	DHAA	
Cc1ccc(C)c(NS(=O)(=O)Cc2cccc(Cl)c2)c1	16579422	MZDOLRZEUWIYOJ-UHFFFAOYSA-N	309.818	3.899	0	50	DHAA	
Fc1ccc([C@]2(c3noc(-c4ccsc4)n3)CCOC2)cc1	20149605	AYPLCNSEOHSLPW-INIZCTEOSA-N	316.357	3.644	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(Cn2ccnc2)cc1	44913165	YEXCJNOWQQUQOZ-OAHLLOKOSA-N	317.392	3.523	0	50	DHAA	
CC[C@H](CO)N(Cc1ccc(F)cc1)C(=O)c1ccc(C)s1	55414029	RJFZHOMXJHEYKH-OAHLLOKOSA-N	321.417	3.609	0	50	DHAA	
O=c1[nH]c2cc(F)ccc2cc1CN1CCC[C@@H]1c1ccco1	67741483	VVQBQWFPCILXCA-MRXNPFEDSA-N	312.344	3.597	0	50	DHAA	
Fc1ccc(OC[C@@H]2CCCN(Cc3ccncc3)C2)cc1	72130627	BNAKXXUJFYRMES-MRXNPFEDSA-N	300.377	3.512	0	50	DHAA	
CC(C)c1nccc(C2(c3ccccc3Cl)CCNCC2)n1	72431258	QOPAWRCEUGYWBD-UHFFFAOYSA-N	315.848	3.923	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2cscn2)CC1	77485801	XHPCQOSZNXHMJT-UHFFFAOYSA-N	318.467	3.848	0	50	DHAA	
CCc1c(C)sc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)c1C(=O)OC	101121967	QSTBODVXYSWBJW-GMXVVIOVSA-N	321.442	3.780	0	50	DHAA	
C[C@H]1CSC(S[C@@H]2CCCN(c3ccccc3F)C2=O)=N1	155563597	ZRQVLLCSFPZSGK-GXFFZTMASA-N	324.446	3.546	0	50	DHAA	
COc1ccc(-c2cccc(-c3ccn(CCN(C)C)n3)c2)cc1	200490762	RXCJEOUSJRAEGX-UHFFFAOYSA-N	321.424	3.787	0	50	DHAA	
C[C@H](c1cccc(CN(Cc2ccccn2)C2CC2)c1)N(C)C	215619357	IHJZNJZQNVXHHK-MRXNPFEDSA-N	309.457	3.869	0	50	DHAA	
Cc1cc(CN(C)Cc2cc(CN3CCCCC3)cs2)on1	215961166	FGUXCZJJIIMMJR-UHFFFAOYSA-N	319.474	3.662	0	50	DHAA	
C[C@@H](NC(=O)CCN1CC[C@@H](c2ccccc2)C1)c1ccccc1	229719981	HWDWPMVATXPVRF-YLJYHZDGSA-N	322.452	3.743	0	50	DHAA	
O=C(O)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)c1	262351939	VJHJDUSYSIKYIY-RYUDHWBXSA-N	315.291	3.692	0	50	DHAA	
O=C(c1cccc(F)c1)N1CCC[C@H]1C[C@H](O)c1ccccc1	266345044	BEYWWQLZHMWITC-ROUUACIJSA-N	313.372	3.554	0	50	DHAA	
Cc1[nH]nc(C(F)F)c1NC(=O)c1csc(C(C)(C)C)n1	272491591	TZCNWLNWKOYNCO-UHFFFAOYSA-N	314.361	3.662	0	50	DHAA	
Oc1cccc2c1CCC[C@@H]2N[C@@H]1CCO[C@@H](c2cccnc2)C1	296444337	MLNKUFUAHPJXTH-MOXGXCLJSA-N	324.424	3.675	0	50	DHAA	
CCCOc1cccc(-c2noc([C@H]3CCCc4nccn43)n2)c1	377743132	ZGXWVOAKZSIEAZ-OAHLLOKOSA-N	324.384	3.648	0	50	DHAA	
Cc1scc(C(=O)N2CC[C@@H](C(=O)O)c3ccccc32)c1C	399949400	YSJPULUARJZZQJ-CYBMUJFWSA-N	315.394	3.584	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)C[C@H]2CCc3ccccc32)c1	666364928	QUQZVTRHZYTNIK-CZUORRHYSA-N	323.392	3.933	0	50	DHAA	
CCN1CCC[C@@H](c2nc(C3CC3)nn2CCc2ccccc2)C1	670467775	RMFBVJJUMXZNEB-GOSISDBHSA-N	324.472	3.598	0	50	DHAA	
C[C@H]1Cc2cc(NC(=O)c3ccc4ncsc4c3)ccc2O1	822512831	LDMJAFWOPQNVCQ-JTQLQIEISA-N	310.378	3.872	0	50	DHAA	
O=C(NCCCn1ccnc1)c1cccc(-c2cccc(F)c2)c1	826621346	HPSLHMBVJDFHOA-UHFFFAOYSA-N	323.371	3.509	0	50	DHAA	
Cc1cc2c(CC(=O)Nc3nnc(C)s3)csc2s1	864963979	NXHVOPJDDXCRMN-UHFFFAOYSA-N	309.441	3.612	0	50	DHAA	
c1ccc(CC[C@@H]2CCCCN2Cc2cnn3cccnc23)cc1	952971601	KPNFJCMJNIHFDS-IBGZPJMESA-N	320.440	3.717	0	50	DHAA	
COc1ccc(C)nc1N1CCO[C@H](c2ccc(Cl)cc2)C1	1857678505	ZFRMKHJRBFZAHI-INIZCTEOSA-N	318.804	3.630	0	50	DHAA	
c1cc(Sc2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)ccn1	1875380908	DQCIWNWBVXOJDJ-FOIQADDNSA-N	312.438	3.706	0	50	DHAA	
C[C@@H](Cc1ccncc1)C(=O)Oc1ccc(OCC2CC2)cc1	2325779528	MOQNARVXZGPTIO-AWEZNQCLSA-N	311.381	3.655	0	50	DHAA	
CC1=C(C(=O)N2CCCC[C@@H]2Cc2cc(F)ccc2F)CCO1	2325875436	RRDUTLLMQDZWCM-OAHLLOKOSA-N	321.367	3.583	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)c2cnc(F)cc2C)s1	2325885080	BEMAKIHMRDUDCU-CYBMUJFWSA-N	304.390	3.876	0	50	DHAA	
C[C@H]1CN(C(=O)c2ccccc2Oc2ccccc2)C[C@H](C)O1	267635	IMXXRDJKUAZOLN-GJZGRUSLSA-N	311.381	3.728	0	50	DHAA	
COc1cccc2cc(C(=O)Nc3cccc(C)c3C)c(=O)oc12	368147	CZCHFPBRMNFAHJ-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
COc1ccc(NC(=O)N2c3ccccc3C[C@@H]2C)cc1OC	609872	DUUTUDLCZYXEMW-LBPRGKRZSA-N	312.369	3.687	0	50	DHAA	
O=C1C[C@@H](c2ccccc2)Cc2nc3nc4ccccc4n3cc21	2225226	ZLVJRNOIABYZAW-AWEZNQCLSA-N	313.360	3.795	0	50	DHAA	
Cc1cc(C)c(C)c(OCCCn2cnc3ccccc3c2=O)c1	2862948	WJZXXFYTKUENPE-UHFFFAOYSA-N	322.408	3.791	0	50	DHAA	
Cc1ccc(C)c(N2C(=O)C[C@H]([C@H](C)c3ccccc3)C2=O)c1	2876460	FMMMGTNUTFPOPO-NVXWUHKLSA-N	307.393	3.987	0	50	DHAA	
O=C(c1cc(-c2ccc(O)cc2)on1)N1CCCc2ccccc21	3907744	ZSGQAIHSLREKGR-UHFFFAOYSA-N	320.348	3.640	0	50	DHAA	
O=C1N/C(=C/c2c(F)cccc2Cl)C(=O)N1c1ccccc1	4845742	NDFGPQSQTVFTHW-NTEUORMPSA-N	316.719	3.576	0	50	DHAA	
COc1ccc(C(F)(F)F)cc1NC(=O)Cc1ccccc1	4858125	ZJVUPFLUGIERFE-UHFFFAOYSA-N	309.287	3.895	0	50	DHAA	
CC(C)(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1	4868466	KUFLXYDFVWWJKR-UHFFFAOYSA-N	302.399	3.985	0	50	DHAA	
Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCCC2)CC1	5614582	FMJNBFSREDIYNU-UHFFFAOYSA-N	320.864	3.877	0	50	DHAA	
CC[C@H](C)OC(=O)C1=C(C)NC(=O)C[C@@H]1c1ccc(Cl)cc1	6819859	PLGRSARZIHYDFI-IINYFYTJSA-N	321.804	3.559	0	50	DHAA	
Sc1nnc(CCCOc2ccc(Cl)cc2Cl)o1	6974359	XYKQBVSIGJJSLP-UHFFFAOYSA-N	305.186	3.677	0	50	DHAA	
Fc1ccccc1-c1n[nH]c2c1CN(Cc1ccsc1)CC2	20600324	LTGOFZJMJCLNFG-UHFFFAOYSA-N	313.401	3.836	0	50	DHAA	
COc1ccccc1/C=C/CN(C)[C@H](C)Cc1cc(C)ccn1	55060992	FTCIOEHKIZUAQY-UGAXZCSASA-N	310.441	3.975	0	50	DHAA	
Fc1ccccc1N1CCN(Cc2c(F)cccc2Cl)CC1	55292082	HQXGDKIQGQMLBO-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CN1CCCC[C@@H]1CCc1nc(C2CC2)nn1-c1ccccc1	65506820	UBGPNAMPGYGJFQ-MRXNPFEDSA-N	310.445	3.562	0	50	DHAA	
CSc1ccc(-c2nccn2CCc2c(C)n[nH]c2C)cc1	71759896	UIGKLZPMWDQZOY-UHFFFAOYSA-N	312.442	3.855	0	50	DHAA	
Cc1csc(N2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)n1	77486013	RJANLWWSXRSGMJ-ZDUSSCGKSA-N	312.442	3.787	0	50	DHAA	
CSCc1ccc(N2CCC([C@@H](C)N3CCCC3)CC2)nc1	82098902	PDUIGAOSZSKMSF-OAHLLOKOSA-N	319.518	3.645	0	50	DHAA	
CSCc1ccc(N(C)Cc2cnn(-c3ccccc3)c2)nc1	82146351	SIPTWLRXVAVWIX-UHFFFAOYSA-N	324.453	3.767	0	50	DHAA	
CCc1cccc(C)c1NC(=O)N(C)[C@H]1CCOC(C)(C)C1	95531450	QSCQANXVSMHUAX-HNNXBMFYSA-N	304.434	3.979	0	50	DHAA	
CN1CCC(OC(=O)[C@@H](c2cccs2)[C@@H]2C=CCCC2)CC1	96028037	TUYPAMBSJBATIZ-RHSMWYFYSA-N	319.470	3.825	0	50	DHAA	
CCCCn1nc(C2(c3ccccc3)CC2)nc1[C@H]1CC[C@@H](N)C1	96149635	YJQHGOINJDGFBJ-DOTOQJQBSA-N	324.472	3.753	0	50	DHAA	
CC1(C)CCC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1	156389495	FBKCEONRXJWXIN-UHFFFAOYSA-N	314.429	3.734	0	50	DHAA	
COc1ccc(-c2nnc(NCc3cc(F)ccc3C)o2)cc1	161922450	CFQQCAFPNPKBEQ-UHFFFAOYSA-N	313.332	3.805	0	50	DHAA	
CC(C)c1cc(CN2CCC([C@H](O)c3cccs3)CC2)on1	215382283	YVSDAXJCFSEGMT-KRWDZBQOSA-N	320.458	3.805	0	50	DHAA	
CSCc1ccc(C(=O)NCCc2csc(C(C)C)n2)o1	219848657	CFJMZZIVYFVIAZ-UHFFFAOYSA-N	324.471	3.695	0	50	DHAA	
O=C(CCc1ccc(Cl)s1)Nc1cccc2cnncc12	241961350	URRFYNHNLLZJDB-UHFFFAOYSA-N	317.801	3.916	0	50	DHAA	
Cc1ncc(Cl)c(C(=O)O[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)n1	242047894	VQYBXKRGCIRWHA-GMTLJSCSSA-N	308.809	3.666	0	50	DHAA	
CCCOc1ccccc1C(=O)NCCCc1nc(C)cs1	299765787	BANXQUMASFVTRX-UHFFFAOYSA-N	318.442	3.603	0	50	DHAA	
Cc1ccccc1CN(C)C(=O)NCC1(c2ccccn2)CCC1	376906798	ZYVZYGCSDOPJHA-UHFFFAOYSA-N	323.440	3.653	0	50	DHAA	
C[C@@H](NC[C@H](CO)Cc1c(F)cccc1Cl)c1ccco1	483826943	YHEXABLAAWTLBS-VXGBXAGGSA-N	311.784	3.574	0	50	DHAA	
C[C@H](NC(=O)Cn1ccnc1-c1ccccc1)C1=CCCCC1	827861516	QDCVRKDYLJVUBI-HNNXBMFYSA-N	309.413	3.555	0	50	DHAA	
Cc1nc2ccc(CN3CCC[C@H](CCC(=O)O)C3)cc2s1	901552673	PKWKSIQURGHWNX-CYBMUJFWSA-N	318.442	3.682	0	50	DHAA	
COCc1cnc(NC(=O)N2CCCCc3ccccc32)s1	931378347	CECBNIDOYLTTNC-UHFFFAOYSA-N	317.414	3.664	0	50	DHAA	
C[C@@H]1Cc2cc(CNC[C@@H]3CSc4ccccc43)ccc2O1	1461525170	ACWOAGMAJVTKHR-CZUORRHYSA-N	311.450	3.989	0	50	DHAA	
COc1ccnc(CN(Cc2ccc(C)s2)C2CC2)c1OC	1506401903	GMCVHGOUUKFGEQ-UHFFFAOYSA-N	318.442	3.633	0	50	DHAA	
CC(C)c1cc(CN2CCOc3ccc(Cl)cc3C2)on1	1506419781	JNVFWDKSQKLZCC-UHFFFAOYSA-N	306.793	3.846	0	50	DHAA	
Cc1ccc(-c2nc(C3CC3)nn2-c2cccc(F)c2)nc1C	1875348356	OKNPVJRJYQRSDC-UHFFFAOYSA-N	308.360	3.963	0	50	DHAA	
Brc1c[nH]ccc1=NCCCCOc1ccccc1	2325873612	MZIZLPJUONRXDF-UHFFFAOYSA-N	321.218	3.537	0	50	DHAA	
Cc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1	173168	BYVLBFYKCXKNGS-UHFFFAOYSA-N	305.491	3.591	0	50	DHAA	
CCOC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1	286801	GFXOXJNFPNMBBE-UHFFFAOYSA-N	307.564	3.734	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1	293785	CGVQTRYITAULHI-UHFFFAOYSA-N	318.376	3.933	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccccc2F)c1	464821	IPKZHFUIDYUVHP-UHFFFAOYSA-N	300.333	3.673	0	50	DHAA	
Cc1cccc(C)c1N(Cc1ccc(Cl)cc1)S(C)(=O)=O	581249	SBYWERUSBQIRTK-UHFFFAOYSA-N	323.845	3.923	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(C(=O)N2CCC[C@@H](C)C2)c1	614933	GBJIPUUEVLLLFT-CQSZACIVSA-N	316.445	3.933	0	50	DHAA	
Cc1cccc(-c2nnc(NC(=O)Cc3ccccc3)s2)c1	620382	UEJDBUQWDHJMKS-UHFFFAOYSA-N	309.394	3.695	0	50	DHAA	
Cc1ccc(NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1	1065092	DBWXGBWHKZPMSP-UHFFFAOYSA-N	324.424	3.661	0	50	DHAA	
Nc1cc(-c2cccc(Br)c2)nn1-c1ccccc1	5091514	LZRWJPLIQCIMSW-UHFFFAOYSA-N	314.186	3.884	0	50	DHAA	
FC(F)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ncnn12	6828543	FUYJLSGALKTYBH-UHFFFAOYSA-N	304.344	3.530	0	50	DHAA	
CC(=O)c1ccc(NC(=O)C[C@@H](C)n2nc(C)c(C)c2C)cc1	8714324	DUOCQFGJYDZSJH-LLVKDONJSA-N	313.401	3.601	0	50	DHAA	
c1ccc(C(c2ccccc2)c2noc(CN3CCCC3)n2)cc1	12074388	CJDJXDJMHXYPAA-UHFFFAOYSA-N	319.408	3.846	0	50	DHAA	
O=[N+]([O-])c1ccc(N/N=C/C2=CC=CC=CC=C2)c([N+](=O)[O-])c1	43761722	QZRPSRFTZQLDKD-WPXHJTIBSA-N	312.285	3.509	0	50	DHAA	
c1ccc2c3c([nH]c2c1)CN(C[C@@H]1CCCN2CCCC[C@H]12)CC3	67909995	XWGJOMIDPBQEMP-HRAATJIYSA-N	323.484	3.791	0	50	DHAA	
Cc1ccn2cc(CN3CCO[C@H](CCCC(C)C)C3)nc2c1	71765189	BYBFKOBJJVGEOI-GOSISDBHSA-N	315.461	3.670	0	50	DHAA	
Cc1ccsc1CN1CCC[C@H](OCc2cccnc2)C1	72161531	JAASAHDYKHAYHE-INIZCTEOSA-N	302.443	3.633	0	50	DHAA	
CCOc1ccc(-c2ccnc(C[C@H](C)CC)n2)cc1C(=O)O	77506126	KTGNGWPVWYIKBR-GFCCVEGCSA-N	314.385	3.829	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)CCc2cccc(Cl)c2)C1	85533985	RWRHLEZJRVGZRJ-MRXNPFEDSA-N	323.864	3.938	0	50	DHAA	
Cc1cc(C)cc(C[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)c1	100561393	MGKSWKXEDSRJQU-OAHLLOKOSA-N	311.356	3.565	0	50	DHAA	
C[C@H](NCC[C@H](C)[S@](C)=O)c1cc2cc(Cl)ccc2o1	170065680	RZYBPQYEYUABPM-MKXJDEKUSA-N	313.850	3.894	0	50	DHAA	
Cc1csc(CN[C@@H](C)c2nc(C3CCCCC3)no2)n1	173865508	VZCFHIIQMGFILN-NSHDSACASA-N	306.435	3.733	0	50	DHAA	
Cc1nc(C)c(-c2csc(NC(=O)[C@H]3C[C@H]3C3CC3)n2)s1	176739194	VLIZLPPUBJZFEG-QWRGUYRKSA-N	319.455	3.868	0	50	DHAA	
CN(Cc1cnc(-c2cccs2)nc1)C1CCSCC1	215895756	OGLHWZPSKGLCDB-UHFFFAOYSA-N	305.472	3.533	0	50	DHAA	
Cc1cc(C)nc(N[C@H](c2ccc(Cl)cc2)[C@@H]2CCOC2)n1	225559959	XDEMINKXCKTOIO-GDBMZVCRSA-N	317.820	3.937	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2Cc2nc(-c3ccccc3)no2)no1	252482263	DBVMEXVEZMUCOQ-INIZCTEOSA-N	324.384	3.760	0	50	DHAA	
CC(C)c1ccoc1C(=O)N(CC(F)(F)F)[C@@H]1CCCOC1	252491510	LNUBOGPDHGESIC-LLVKDONJSA-N	319.323	3.587	0	50	DHAA	
Cc1csc(CN(C)C(=O)Nc2cccc3c2CCC3)n1	299797754	CHYRGGLWFXXMDG-UHFFFAOYSA-N	301.415	3.604	0	50	DHAA	
CC(C)C[C@@H](NC(=O)Cc1nc2ccccc2o1)c1cccnc1	821003964	GOAKMHZSTLCZSY-MRXNPFEDSA-N	323.396	3.669	0	50	DHAA	
O=C(CC[C@@H]1C(=O)Nc2ccccc21)Nc1ccc(Cl)cc1	952852715	OHKCEFKXILQJDK-AWEZNQCLSA-N	314.772	3.795	0	50	DHAA	
O=C(C[C@@H]1CCCO1)Nc1cccc([C@@H](F)C(F)(F)F)c1	1615586508	OCWMFERMQYWRNF-WCQYABFASA-N	305.271	3.767	0	50	DHAA	
CC(C)[C@@H](Cn1ccnc1-c1ccc2cccnc2c1)N(C)C	1857693668	GUUYYKUEKYTJBY-GOSISDBHSA-N	308.429	3.685	0	50	DHAA	
O=C(c1[nH]c2ccccc2c1C1CC1)N1CC[C@@H]([C@H]2CCOC2)C1	1875310529	TVQLQPRHSFAIQI-CABCVRRESA-N	324.424	3.544	0	50	DHAA	
O=C([C@@H]1CC[C@H]1c1ccccc1)N1CCC=C(c2ccncc2)C1	2325791590	VNWDFBREOXIWDG-VQTJNVASSA-N	318.420	3.891	0	50	DHAA	
Cc1cc(NC(=O)CCCc2c[nH]c3ccccc23)c(O)nc1C	2356169426	BJVLSZMZFZVMBZ-UHFFFAOYSA-N	323.396	3.847	0	50	DHAA	
COc1c(Cl)ccc(Cl)c1C(=O)NCc1ccco1	48469	UQPLVMDZZGDDMK-UHFFFAOYSA-N	300.141	3.525	0	50	DHAA	
CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccc(F)cc1	53648	OXDOBMHIFLWHER-AWEZNQCLSA-N	304.361	3.969	0	50	DHAA	
O=S(=O)(NC1CCCCC1)c1ccc(F)c2ccccc12	314278	XSCFBUZHNYWVJO-UHFFFAOYSA-N	307.390	3.590	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(O)c1	363725	IDOZDGXVEHRBQN-UHFFFAOYSA-N	312.152	3.717	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2cccc(Cl)c2C)s1	375356	RVAWLCXQZBBDDP-UHFFFAOYSA-N	313.835	3.539	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1	482619	KMEPYCCOZIFXKX-UHFFFAOYSA-N	307.296	3.939	0	50	DHAA	
C[C@@H](Cc1ccccc1F)N1CCC(N2CCCCC2)CC1	757199	DGVULUJDWLMVOL-INIZCTEOSA-N	304.453	3.707	0	50	DHAA	
O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1	1074529	NSHXAXIWZBBBBN-UHFFFAOYSA-N	308.381	3.611	0	50	DHAA	
CC[C@H](C(=O)NCc1ccc(OC)c(OC)c1)c1ccccc1	3342383	YKWOCSNHJUBUCP-INIZCTEOSA-N	313.397	3.514	0	50	DHAA	
O=C1C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1C1CCCCC1	4171192	LLSJBRAPZCUKKC-CYBMUJFWSA-N	305.805	3.590	0	50	DHAA	
COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1	4343105	XOPDXWXKMSAABA-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
COc1ccccc1N1CCN([C@@H](C)CCc2ccccc2)CC1	4981220	LDLFDUWJSYEOBY-SFHVURJKSA-N	324.468	3.839	0	50	DHAA	
COCCOCCn1c(/C=C/c2ccccc2)nc2ccccc21	4997405	IROSNQOXEUSVTN-VAWYXSNFSA-N	322.408	3.870	0	50	DHAA	
O=C(Nc1cccc(OC(=O)c2cccs2)c1)c1ccco1	5568948	DVZIEVXYNOLOKH-UHFFFAOYSA-N	313.334	3.813	0	50	DHAA	
CN1CCc2c([nH]c3ccccc23)[C@H]1c1nc2ccccc2n1C	12441334	QPAPEMVJKSBZHI-IBGZPJMESA-N	316.408	3.632	0	50	DHAA	
Cc1ccc(-c2nc(CSc3nccc(N)n3)cs2)cc1	12462044	UGRBPFSDZYUSIP-UHFFFAOYSA-N	314.439	3.783	0	50	DHAA	
CCc1cc2c(=O)n(-c3cccc(F)c3)c(=S)[nH]c2s1	17031334	IFGBYWQTMDJHPT-UHFFFAOYSA-N	306.387	3.811	0	50	DHAA	
O[C@]1(c2cccc3ccccc23)CCN(Cc2ccccc2)C1	19799082	YYEKMBYFVPXXMN-OAQYLSRUSA-N	303.405	3.933	0	50	DHAA	
O=C(CC1CCCC1)NCC1CCN(Cc2cccs2)CC1	38584371	LGRBLMSNTZXHSR-UHFFFAOYSA-N	320.502	3.657	0	50	DHAA	
CCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)C12CCCCC2	41128007	NSFNGIGNFUNVPH-INIZCTEOSA-N	315.413	3.814	0	50	DHAA	
Cc1ccc(C)c(OCCN(C)Cc2cnc3ccccc3n2)c1	55384642	RAEDHOOJOHWWLQ-UHFFFAOYSA-N	321.424	3.757	0	50	DHAA	
C[C@H](NC(=O)N1CCSCC1)c1ccccc1C(F)(F)F	56853535	RDWITIMFKQVKHR-JTQLQIEISA-N	318.364	3.525	0	50	DHAA	
COc1ccc(-c2nn3c(-c4ccsc4)nnc3s2)cc1	65356332	MEHOFTZKCMHFHI-UHFFFAOYSA-N	314.395	3.590	0	50	DHAA	
O=C(/C=C/c1ccccc1)NCC1=CCCN([C@H]2C=CCCC2)C1	65526218	WNJVPKHRZUPINU-AIGDTVQASA-N	322.452	3.557	0	50	DHAA	
CC(C)=CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1	67605674	UWQKUVXFYYEUJH-UHFFFAOYSA-N	323.440	3.673	0	50	DHAA	
c1ccc(-n2ccnc2)c(Cn2ccnc2-c2ccsc2)c1	72163403	IVARBOMYWOUNOC-UHFFFAOYSA-N	306.394	3.846	0	50	DHAA	
COc1cccc(-c2nn(-c3ccccc3)cc2-c2ncc[nH]2)c1	72170518	YSVBVQBYKCWOFR-UHFFFAOYSA-N	316.364	3.938	0	50	DHAA	
CC1(C)C[C@@H]1C(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1	121210443	GVDJFCYXFNNSIB-CYBMUJFWSA-N	320.820	3.561	0	50	DHAA	
Clc1ccccc1-c1cnc(CN2CC[C@]3(CCOC3)C2)o1	153723130	BAJODZHOMWZGIK-KRWDZBQOSA-N	318.804	3.607	0	50	DHAA	
COC1(CN[C@H](C)c2cnn(-c3ccc(F)cc3)c2C)CCC1	180193809	LZTQQUOOLXNUSW-CYBMUJFWSA-N	317.408	3.540	0	50	DHAA	
Cc1ccn(-c2ccccc2CN[C@H](C)c2cccc(O)c2)n1	194931719	DOKGOHMVCCNXLH-OAHLLOKOSA-N	307.397	3.737	0	50	DHAA	
COc1ccccc1[C@@H](C)CC(=O)N(Cc1ccncc1)C1CC1	264224759	WQPSMFCSKBMPQJ-HNNXBMFYSA-N	324.424	3.775	0	50	DHAA	
Fc1ccc(-c2noc(-c3ccnn3C3CCCC3)n2)cc1F	330109562	PIISDGAXATWKAX-UHFFFAOYSA-N	316.311	3.993	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@H]2c3ccccc3C[C@@H]2C)c(C)nc1C	362756430	NIJMOQKYJWRSET-JEOXALJRSA-N	322.408	3.564	0	50	DHAA	
COC[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)C1	408519367	KNKABKZJOUZMCH-BHIYHBOVSA-N	315.457	3.845	0	50	DHAA	
O=C(O)CCN(Cc1ccccc1)C(=O)c1coc2ccccc12	675946261	AVNLMFNNSOXZMA-UHFFFAOYSA-N	323.348	3.550	0	50	DHAA	
Cc1ccc([C@@H](NC(=O)c2ncoc2C)c2cccnc2)cc1C	825145637	FCZVCZBTVYBJLT-GOSISDBHSA-N	321.380	3.514	0	50	DHAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1ccc2c(c1)CCO2	952968026	JKFPXBGAQQWTKT-UHFFFAOYSA-N	324.355	3.514	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)C[C@@H]2CCCC[C@@H]2C)[nH]c1C	1455767652	WUPYTBPDLIZIQT-RCBQFDQVSA-N	303.450	3.906	0	50	DHAA	
CC[C@@H]1C=C[C@@H](N[C@H](c2nccn2CC)C2CCOCC2)CC1	1616035066	QBAZTZFCBRFLOS-NXHRZFHOSA-N	317.477	3.705	0	50	DHAA	
CCCCCc1nc([C@H]2CC[C@@H]3CCC[C@@H]32)n(CCOC)n1	1857695497	MAKPSRUQIUZVOX-JYJNAYRXSA-N	305.466	3.951	0	50	DHAA	
CC1CC(CO)(NC(=O)c2csc(C3CCCCC3)c2)C1	2325840779	PYSAYQXUOJBDRA-UHFFFAOYSA-N	307.459	3.687	0	50	DHAA	
Cc1cc(Cl)ccc1OCc1nc(-c2ccccn2)no1	99437	HIMRBCAJPCFDFY-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
CCOc1ccccc1OC(=O)COc1cccc(Cl)c1	148520	UOXVZFNWHKPWQI-UHFFFAOYSA-N	306.745	3.723	0	50	DHAA	
COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccccc1Cl)C2	427684	LXBYWEMSETZOSC-JTQLQIEISA-N	317.772	3.676	0	50	DHAA	
CCOc1ccc(NC(=O)OCCOc2ccccc2)cc1	1751333	RUEPOACSXVOUAL-UHFFFAOYSA-N	301.342	3.713	0	50	DHAA	
COc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1	3067837	HJRCAPVDAKKDQK-UHFFFAOYSA-N	317.213	3.643	0	50	DHAA	
Cn1cc(/C=C/c2n[nH]c(-c3ccccc3O)n2)c2ccccc21	3906357	GGKFTQKZRCCACA-ZHACJKMWSA-N	316.364	3.839	0	50	DHAA	
Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl	4622486	KBPQGNZRNGHBIN-UHFFFAOYSA-N	309.760	3.983	0	50	DHAA	
CC(C)NCCn1c(-c2ccccc2)cn2c3ccccc3nc12	5034037	NLPCWROWSUZGBY-UHFFFAOYSA-N	318.424	3.954	0	50	DHAA	
Cc1cc(Cl)cc(C)c1OCCOCCN1CCCCC1	5535241	UEPNFOHJTVIKHK-UHFFFAOYSA-N	311.853	3.838	0	50	DHAA	
Nc1nc(-c2ccc(-n3nncc3-c3ccccc3)cc2)cs1	6962287	FBTGROZBUJJOPG-UHFFFAOYSA-N	319.393	3.640	0	50	DHAA	
O=C(CCC1CCCC1)Nc1nnc(-c2cccnc2)s1	16603053	KXJDFDDCWUSDKO-UHFFFAOYSA-N	302.403	3.509	0	50	DHAA	
c1cncc(CN2CCN(Cc3ccc4ccccc4c3)CC2)c1	19369888	CASAHDOBHBVBJG-UHFFFAOYSA-N	317.436	3.553	0	50	DHAA	
Cc1cccc(CN2CCN(c3ccccc3Cl)CC2)c1	55542914	JYEIXXMMRNBQFQ-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)c(C)c1	59740585	YNMFJAIXVCVUFS-HNNXBMFYSA-N	316.445	3.527	0	50	DHAA	
O=C(Cc1cccnc1)NC[C@@H](c1ccccc1)C1CCCC1	67804627	UJUIDYWKDSOIDE-IBGZPJMESA-N	308.425	3.714	0	50	DHAA	
Cc1ccccc1SC1CCN(Cc2nc[nH]c2C)CC1	72426938	SBXBCBAQXRTJMK-UHFFFAOYSA-N	301.459	3.783	0	50	DHAA	
CCOC[C@@H]1CCCN1C(=O)c1[nH]c2c(C)ccc(C)c2c1C	91487014	SGAZYFDMNVHESD-HNNXBMFYSA-N	314.429	3.734	0	50	DHAA	
Cc1ccc(C(C)C)c(OS(=O)(=O)CCC(F)(F)F)c1	170619826	LAJRDYCKXLLUQZ-UHFFFAOYSA-N	310.337	3.779	0	50	DHAA	
Cc1n[nH]c(C)c1NC(=O)Nc1ccc2cnn(C(C)C)c2c1	179128534	SDIDUKRIVIUGCM-UHFFFAOYSA-N	312.377	3.601	0	50	DHAA	
Cc1ccc(CN[C@@H](c2ccc(F)cc2)c2cnn(C)c2)s1	187520992	RVGPNISPCXGUAY-KRWDZBQOSA-N	315.417	3.808	0	50	DHAA	
Cc1ccc(F)c(C(=O)Nc2ccc(C[C@H](C)C(=O)O)cc2)c1	191431104	YQUBVERIEOFHKN-LBPRGKRZSA-N	315.344	3.650	0	50	DHAA	
Cc1[nH]c2c(CN(Cc3cnn(C)c3)C3CC3)cccc2c1C	215547784	YREULGWXDNBLPW-UHFFFAOYSA-N	308.429	3.683	0	50	DHAA	
Cc1ncsc1CCCNC(=O)c1ccc(C(C)C)cc1	219260597	VQHITSCVFIVAFV-UHFFFAOYSA-N	302.443	3.938	0	50	DHAA	
Cc1c(CNCCc2csc3ccccc23)cc(C#N)n1C	237806462	XGGLPLNKYVHTAE-UHFFFAOYSA-N	309.438	3.752	0	50	DHAA	
Cc1cc(C(=O)N(C)[C@H]2CCCc3cccnc32)c(C)n1C1CC1	242140814	WPLUCBVINCQFTD-SFHVURJKSA-N	323.440	3.984	0	50	DHAA	
Cc1n[nH]c(C2CC2)c1C(=O)N[C@@H](CC(C)C)c1cccnc1	299755344	HUHLVQZKPLPBFZ-HNNXBMFYSA-N	312.417	3.508	0	50	DHAA	
CCCc1nc(C)c(CNC(=O)Nc2ccc(OC)cc2)s1	299782417	NAOPODQMRUBTJX-UHFFFAOYSA-N	319.430	3.734	0	50	DHAA	
Cc1nscc1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C	366961361	VKRLKTDUZSAQHO-IUODEOHRSA-N	300.427	3.860	0	50	DHAA	
CC(C)(C)[C@@H]1CN(C(=O)c2cc3c([nH]2)CCOC3)c2ccccc21	457772437	XOWTVULNJLQZFS-OAHLLOKOSA-N	324.424	3.878	0	50	DHAA	
C[C@H](Oc1ccc(NC(=O)CC2=CCCCC2)cc1F)C(=O)O	630258813	SYDJAYLSDYXVPD-NSHDSACASA-N	321.348	3.507	0	50	DHAA	
COc1nscc1-c1noc([C@@H](O)C2CCCCCCC2)n1	904131983	PRGGTKIADFOHLW-LBPRGKRZSA-N	323.418	3.596	0	50	DHAA	
Cc1ccc2c(n1)N(C(=O)c1ccsc1C(F)F)CCC2	906124397	MXORRRNEHLIGLD-UHFFFAOYSA-N	308.353	3.982	0	50	DHAA	
Cc1ccc(C(=O)NCCc2coc(-c3ccccc3)n2)c(F)c1	1116203436	JUQPCDWQZBWFPR-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1C1CCCCC1)N1CCC[C@H](OC2CCC2)C1	1478052360	VQFQSKPQRHNJQB-OKZBNKHCSA-N	320.477	3.698	0	50	DHAA	
Cc1nccn1-c1cncc(Oc2ccc3ccccc3c2)n1	2325855327	SLFIMLIILCMGHA-UHFFFAOYSA-N	302.337	3.916	0	50	DHAA	
c1ccc(Cc2ncoc2-c2cnc(-c3ccco3)nc2)cc1	2356155131	YKFJMOJMEFJHCD-UHFFFAOYSA-N	303.321	3.982	0	50	DHAA	
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21	3897	DMJWENQHWZZWDF-PKOBYXMFSA-N	313.828	3.980	0	50	DHAA	investigational
COc1cc(SC)ccc1C(=O)Nc1ccc(Cl)cn1	63422	WOBUCQRIOOZVOY-UHFFFAOYSA-N	308.790	3.718	0	50	DHAA	
O=c1oc(-c2ccc(F)cc2)nc2sc3c(c12)CCCC3	127377	GDGXPQNSTZEVIS-UHFFFAOYSA-N	301.342	3.934	0	50	DHAA	
Cc1cc(Cl)ccc1OCc1nc(-c2cccnc2)no1	352136	HOIZCACJRHJRJW-UHFFFAOYSA-N	301.733	3.672	0	50	DHAA	
Cc1cc(C)n(C(=O)CCC(=O)Nc2cccc(Cl)c2C)n1	357482	FRTIWBWUAWBCCT-UHFFFAOYSA-N	319.792	3.521	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](SCc3ccccc3)C2=O)cc1	443524	AKSIAVPXPCGEPC-MRXNPFEDSA-N	311.406	3.560	0	50	DHAA	
CC(C)C(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(C)C	472721	XTYRTBNZJXZUQN-UHFFFAOYSA-N	324.273	3.952	0	50	DHAA	
CCOC(=O)C(CC)(C[C@H](C)c1ccccc1)C(=O)OCC	1752287	SDJQKYKCBPBNGB-AWEZNQCLSA-N	306.402	3.703	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)c1nn2cccnc2c1Cl	2794000	AWUSRBNECCORSP-UHFFFAOYSA-N	321.167	3.597	0	50	DHAA	
COc1cc2c(c(OC)c1)[C@@H](c1ccccc1Cl)CC(=O)N2	4488820	SWJCKYMUNHVECJ-GFCCVEGCSA-N	317.772	3.831	0	50	DHAA	
CCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1C	4724787	OUTHGWMESYQPAH-UHFFFAOYSA-N	311.385	3.779	0	50	DHAA	
COc1ccc(CC[C@H](C)N2CCN(c3ccccc3)CC2)cc1	4981274	RYBAVEWNVDNECI-SFHVURJKSA-N	324.468	3.839	0	50	DHAA	
CCN(CC)C(=O)[C@@H]1CCCN(CC[C@H](C)c2ccccc2)C1	8555702	BSPMSTCAXPQQMY-PKOBYXMFSA-N	316.489	3.761	0	50	DHAA	
COc1cccc(C(=O)[C@@H]2CCCN(Cc3ccc(C)o3)C2)c1	12710038	VSYFKTMCNACXJW-MRXNPFEDSA-N	313.397	3.692	0	50	DHAA	
CC(C)c1noc([C@@H]2CCCN2Cc2cc(C(C)(C)C)n[nH]2)n1	67846903	KJXYLYKLBMTVJK-ZDUSSCGKSA-N	317.437	3.551	0	50	DHAA	
CCC[C@@H]1c2nc[nH]c2CCN1Cc1c(OC)ccc(F)c1F	71416284	ZAXPNVFYYHQYDD-CQSZACIVSA-N	321.371	3.596	0	50	DHAA	
c1ccc(C(CN2CCn3cncc3C2)c2ccccc2)cc1	72156280	LICHQSUZFSTHKY-UHFFFAOYSA-N	303.409	3.531	0	50	DHAA	
CC(C)Cn1c(-c2cn(Cc3ccoc3)nn2)nc2ccccc21	91951180	PBZOLRSELPLQBP-UHFFFAOYSA-N	321.384	3.592	0	50	DHAA	
CC[C@H](NC(=O)Nc1cn(CC)nc1C)c1nc(C)c(C)s1	96151503	KEFWFPJTZLALIN-LBPRGKRZSA-N	321.450	3.558	0	50	DHAA	
CC[C@@H](NC[C@H](O)c1ccc(F)cc1)c1ccc(F)cc1F	124850893	PHXPAXABWGUKAX-SJORKVTESA-N	309.331	3.878	0	50	DHAA	
Cc1noc(CCC(=O)N2c3ccccc3[C@H](C)CC2(C)C)n1	170592878	NPZVFVPIDXPMSE-GFCCVEGCSA-N	313.401	3.630	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCCC[C@H]1Cc1ccccc1	253393727	BDSJNAIMWTTYQG-INIZCTEOSA-N	310.397	3.789	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)CSC[C@H]2CCCCO2)o1	265209241	ACTFYLLWPHFAQT-CABCVRRESA-N	323.458	3.554	0	50	DHAA	
C[C@@]1(c2nc(Cc3cccc(C(F)(F)F)c3)no2)CCCO1	273836995	WXLVGUOFGFCRRW-AWEZNQCLSA-N	312.291	3.705	0	50	DHAA	
CCC[C@@H]1C[C@H](C(=O)Nc2cc(-c3ccc(C)o3)n[nH]2)CCO1	278831330	IRBCRBGETOIVOX-CHWSQXEVSA-N	317.389	3.512	0	50	DHAA	
CCCC1(CCC)CCCN1C(=O)CCc1ccnc(C)n1	874627437	STRLHXMOSHSUMU-UHFFFAOYSA-N	303.450	3.679	0	50	DHAA	
Cc1ccc(C)c(-n2ncc(N[C@@H](C)c3cn(C)cn3)c2C)c1	926110075	RVDKDEHBYWWLHW-AWEZNQCLSA-N	309.417	3.704	0	50	DHAA	
CSc1ccccc1NC(=O)N(C)CC[C@@H]1CCCCO1	952968884	DXWNDXFGYYSJTP-ZDUSSCGKSA-N	308.447	3.831	0	50	DHAA	
Cc1csc(Cc2nnc3n2CC[C@@H](C(C)(C)C)CC3)n1	2100539304	BMFFXNLYTCYHDU-LBPRGKRZSA-N	304.463	3.632	0	50	DHAA	
CN(C)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	30318	XAVJFTAVYGESJD-UHFFFAOYSA-N	319.202	3.767	0	50	DHAA	
CCN(Cc1ccccc1)S(=O)(=O)Cc1ccccc1Cl	110947	NDIBEMCRMPUVRD-UHFFFAOYSA-N	323.845	3.692	0	50	DHAA	
Cc1cc(C)n(-c2nc(C)nc3sc4c(c23)CC[C@H](C)C4)n1	143008	PANSTGUPLLAFNE-VIFPVBQESA-N	312.442	3.927	0	50	DHAA	
Cc1ccccc1NC(=S)NC(=O)/C=C/c1ccc(F)cc1	284361	JGVXQWVBTRXRGV-DHZHZOJOSA-N	314.385	3.661	0	50	DHAA	
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1	295245	DDHVDDFDVVNPSY-UHFFFAOYSA-N	313.781	3.897	0	50	DHAA	
Cc1cc(I)ccc1NC(=O)CC(C)C	305886	QKLNVVRHVLNMHX-UHFFFAOYSA-N	317.170	3.584	0	50	DHAA	
COc1ccc(Br)cc1C(=O)Nc1cccc(F)c1	310707	RVQSJFZSJWQZJE-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CCC(=O)c1ccc(OC(=O)c2ccc(Br)o2)cc1	359021	VXAINPJALYJYOM-UHFFFAOYSA-N	323.142	3.854	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1F)c1ccccc1Cl	397705	NRDBLSCGPIEZDE-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
CC(C)Oc1ccc(C(=O)Oc2cc(=O)oc3ccccc23)cc1	463082	LCVIERINSCJDHL-UHFFFAOYSA-N	324.332	3.799	0	50	DHAA	biogenic
CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1	498688	OQOAWNPZOLBQSW-UHFFFAOYSA-N	311.341	3.514	0	50	DHAA	
CCC[C@H](C)c1nnc(NC(=O)[C@@H](C)Oc2ccccc2)s1	1049245	VMFGNASHFNBDGM-NWDGAFQWSA-N	319.430	3.848	0	50	DHAA	
CC[C@@H](C)c1ccccc1OCCN1C(=O)c2ccccc2C1=O	1074937	KQGHYUFKRVPCQK-CQSZACIVSA-N	323.392	3.875	0	50	DHAA	
Nn1c(SCc2cccc(Cl)c2)nnc1-c1cccs1	1406872	VPMCXHCIRJHMKI-UHFFFAOYSA-N	322.846	3.666	0	50	DHAA	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccccc1C(F)(F)F	1640132	HPVQBLAIZMVNQY-NXEZZACHSA-N	315.291	3.535	0	50	DHAA	
CCCc1cc(C(N)=O)c(NC(=O)c2csc(C)c2C)s1	2807709	AXSSFMBDXGSWLK-UHFFFAOYSA-N	322.455	3.730	0	50	DHAA	
O=C(CCCc1ccccc1)Nc1nc2c(s1)CCCC2	2819357	PUDWFLLWCFISLQ-UHFFFAOYSA-N	300.427	3.983	0	50	DHAA	
Cc1cc(C)cc(C[C@@](O)(c2ccccc2)[C@@H](C)CN(C)C)c1	3200654	LUNIEBFSQFLIRQ-RXVVDRJESA-N	311.469	3.931	0	50	DHAA	
Cc1ccc(Oc2ncccc2CNCc2ccsc2)cn1	11667332	ISKDTDREDOYHFH-UHFFFAOYSA-N	311.410	3.929	0	50	DHAA	
CCN(CC)c1ncccc1CNC(=O)c1cccc(Cl)c1	11950691	SMPCOAXFQMBGRT-UHFFFAOYSA-N	317.820	3.511	0	50	DHAA	
Cc1cnc(NC(=O)C(C)(C)Oc2ccc3c(c2)CCC3)s1	13328620	GBFWBZCBKFAZCW-UHFFFAOYSA-N	316.426	3.736	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc1C	16605264	GFFXDPGMJSXOER-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
CC[C@@H](Oc1cc(C)c(Cl)c(C)c1)C(=O)Nc1ccon1	16605907	XHWMDCHBFBSRDI-GFCCVEGCSA-N	308.765	3.741	0	50	DHAA	
CCCn1nc(C)c2c(C(F)(F)F)cc(-c3cnn(C)c3)nc21	20605182	TWJKKKSYBSNUQN-UHFFFAOYSA-N	323.322	3.569	0	50	DHAA	
COCc1nc2ccc(NC(=O)c3cccc(Cl)c3)cc2[nH]1	44901529	NWEOPWSWKKVMCF-UHFFFAOYSA-N	315.760	3.615	0	50	DHAA	
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2nccc3ccccc23)c1	55060904	MZLVWENVAAOWMC-OAHLLOKOSA-N	319.408	3.641	0	50	DHAA	
CCc1ccccc1CN1CCc2nc[nH]c2[C@@H]1c1cccnc1	67921002	ALDDRNGBFNIUHT-FQEVSTJZSA-N	318.424	3.515	0	50	DHAA	
COc1ccc(CN2CCCC[C@H]2CCC(=O)O)cc1Cl	86755537	KSIBCNRAEWXHEJ-ZDUSSCGKSA-N	311.809	3.568	0	50	DHAA	
CC[C@@H](C)Cc1nc(C2CCOCC2)nn1Cc1ccccc1	97301400	VBIFLOKDGPKJSZ-OAHLLOKOSA-N	313.445	3.809	0	50	DHAA	
CCN(C(=O)Nc1ccc(F)cc1C)[C@H]1CCOC(C)(C)C1	97413236	XBLPCERPSHVVHW-AWEZNQCLSA-N	308.397	3.946	0	50	DHAA	
CCc1n[nH]c(C(=O)N(CC)Cc2c(F)cccc2Cl)c1C	97717460	JELFJVXSTBSMTB-UHFFFAOYSA-N	323.799	3.735	0	50	DHAA	
CC[C@H](Sc1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	101326745	HOVVTKGSYSJEIG-HWMZRRJGSA-N	319.470	3.726	0	50	DHAA	in-vitro
CCc1ncc(NC(=O)N2CCC[C@H]2c2cccc(C)c2)cn1	119164964	AXVIAYYHJOSDEJ-INIZCTEOSA-N	310.401	3.716	0	50	DHAA	
O=C(c1ccnc2ccccc12)N1CC[C@@H](c2ccccc2)C1	121561976	SRESBPFKDUZJSN-MRXNPFEDSA-N	302.377	3.865	0	50	DHAA	
COc1ccc(COc2cc(Br)cc(C=O)c2)cc1	140876319	QPYRKCBGFURBSL-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
COc1c(F)cccc1CN1CCC(c2ccncc2)CC1	216208534	RVOAAMJSORDWHA-UHFFFAOYSA-N	300.377	3.609	0	50	DHAA	
CC[C@H](NC(=O)CCCOc1ccccc1)c1cc(C)ccn1	220023889	FWCGXUMCMWAXGU-KRWDZBQOSA-N	312.413	3.817	0	50	DHAA	
O=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc(F)cc1	226392662	SMDZYQJWXPSKRL-OLMNPRSZSA-N	323.367	3.899	0	50	DHAA	
COC(=O)c1ccc(N2CCC(C(F)(F)F)CC2)cc1Cl	263639673	DALIFBLXLRFGEZ-UHFFFAOYSA-N	321.726	3.905	0	50	DHAA	
O=C(Nc1c(Cl)ccc2c1CCO2)c1ccoc1C1CC1	341395816	MOHCRLATCMOVCI-UHFFFAOYSA-N	303.745	3.998	0	50	DHAA	
CCCc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccn2)C1	821838720	JDPUFTXOHFRBEK-VQIMIIECSA-N	324.424	3.684	0	50	DHAA	
Cc1[nH]c2ccccc2c1SCCN[C@H]1CCCOCC1	1462675164	ZPKWTJRTSZDMKT-AWEZNQCLSA-N	304.459	3.727	0	50	DHAA	
C[C@H](C=C1CCCCC1)N[C@H](c1nccn1C)C1CCOCC1	1615057333	SBXNFNVBZRYQLS-QAPCUYQASA-N	317.477	3.756	0	50	DHAA	
NC(=O)c1cccc(-c2ccc([C@@H](N)c3ccccc3)cc2)c1	1615546427	OEMQUDVNDZULQM-IBGZPJMESA-N	302.377	3.501	0	50	DHAA	
C[C@H]1CCCC[C@H]1CC(=O)N1CC(c2ccc(C(=O)O)cc2)C1	2325812779	GKPGAMYPHGBUMN-BBRMVZONSA-N	315.413	3.527	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1ccc(F)c(Cl)c1	84457	JNTCZUAXELFZKA-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)coc2c1C	189883	BQOVZBXEZLTNJL-UHFFFAOYSA-N	310.305	3.819	0	50	DHAA	biogenic
S=C(NC1CCCCC1)N1CC=C(c2ccccc2)CC1	477346	MAYPUCLUVZKPCG-UHFFFAOYSA-N	300.471	3.983	0	50	DHAA	
OCCCNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1	2281054	RXNLIELAKWOBFH-UHFFFAOYSA-N	313.788	3.745	0	50	DHAA	
Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCO4)cc3)oc2c1	4512078	JJEZQEYRIFPYCG-INIZCTEOSA-N	322.364	3.921	0	50	DHAA	
CC(=O)N1N=C(c2cccc(O)c2)C[C@@H]1c1ccc(Cl)cc1	6730095	OEWQHGAXZJHYRQ-QGZVFWFLSA-N	314.772	3.743	0	50	DHAA	
O=C(c1ccc2[nH]ccc2c1)N1CCC[C@@H](Nc2ccccc2)C1	11844478	INUHXBMXNILNBY-GOSISDBHSA-N	319.408	3.885	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H](C)Sc2nc(C)cc(C)n2)cc1	13942654	CEJDSLCTOKLOKQ-CYBMUJFWSA-N	301.415	3.521	0	50	DHAA	
CCc1cccc(C)c1NS(=O)(=O)c1ccc(C)cc1C	14255547	NPVWGGHQPAIHSB-UHFFFAOYSA-N	303.427	3.975	0	50	DHAA	
CCCC[C@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1	17032000	HUBCKCNNXUCLHV-LBPRGKRZSA-N	309.406	3.867	0	50	DHAA	
c1cncc([C@@H]2CCCCN2Cc2ccc3c(c2)OCCO3)c1	22078442	TYVLUXFYNPKKEL-KRWDZBQOSA-N	310.397	3.580	0	50	DHAA	
COCc1cc(CNc2cc(C)c3ccc(Cl)cc3n2)n[nH]1	55393281	AERMXJXTICMRIP-UHFFFAOYSA-N	316.792	3.678	0	50	DHAA	
Cc1cc(CN2CCO[C@@H](c3ccc(Cl)cc3)C2)ccc1O	71750088	IUCJVPSVMMXRBQ-GOSISDBHSA-N	317.816	3.928	0	50	DHAA	
CNc1nc(CN2CCCC[C@H]2c2cccc(OC)c2)cs1	72134648	FCNHUHCIDYCIHR-INIZCTEOSA-N	317.458	3.921	0	50	DHAA	
Cc1cccc(C(C)(C)C)c1NC(=O)N1CCn2cncc2C1	72171148	UWSJGIPXLYAEMO-UHFFFAOYSA-N	312.417	3.537	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2cnoc2C)CC1	77302842	PTOKDJTVMSQWFW-UHFFFAOYSA-N	316.426	3.688	0	50	DHAA	
O=C(c1ccc(CO)cc1)N1CCCC[C@H]1c1ccc(F)cc1	77406844	YWBXLELHNHQJMK-SFHVURJKSA-N	313.372	3.685	0	50	DHAA	
O=C(Nc1ccnn1CC1CC1)N1CC=C(c2ccccc2)CC1	95528520	QRCUGLXRMWGLCB-UHFFFAOYSA-N	322.412	3.614	0	50	DHAA	
CC(C)(C)OC(=O)n1c(C=O)c(Br)c2ccccc21	96509773	SYBUJYOOIXPUKC-UHFFFAOYSA-N	324.174	4.000	0	50	DHAA	
Cc1nccn1CC1CCN(Cc2ccc(Cl)c(F)c2)CC1	97307096	JRQMJRCYWKWUAI-UHFFFAOYSA-N	321.827	3.896	0	50	DHAA	
CO[C@@H](C)c1cccc(-c2ncccc2C(=O)N2CCCC2)c1	97681678	WDQRXAGOKSTYFX-AWEZNQCLSA-N	310.397	3.692	0	50	DHAA	
CO[C@H](C)c1cccc(NC(=O)N[C@@H](C)c2cccc(O)c2)c1	112423963	KTCIXQDHJIUNLZ-QWHCGFSZSA-N	314.385	3.982	0	50	DHAA	
CCCN(Cc1ccccc1)C(=O)[C@H]1OCCc2ccccc21	136603371	ZLCPIWKJOAYSFN-IBGZPJMESA-N	309.409	3.739	0	50	DHAA	
O=C(NO[C@H]1CCCCO1)NC1(c2ccccc2)CCCCC1	163288710	VSLJETVZFWLKCM-INIZCTEOSA-N	318.417	3.603	0	50	DHAA	
COC(=O)[C@@H]1C[C@@H](C)CCN1Cc1cnc(C2CCCC2)s1	170599906	BFDKRZJDXGFICX-WFASDCNBSA-N	322.474	3.574	0	50	DHAA	
CCc1cc2c(=O)n(Cc3cc(F)ccc3C)cnc2s1	188164281	KJBYLLPTYUMGON-UHFFFAOYSA-N	302.374	3.516	0	50	DHAA	
CC(C)Cn1c(CN(C)[C@@H](C)c2ccncn2)nc2ccccc21	216301535	WXZWUKZYSRUTGJ-HNNXBMFYSA-N	323.444	3.675	0	50	DHAA	
CC(C)[C@H]1C[C@H](CC(=O)N(CC(F)(F)F)C2CCC2)CCO1	241466117	NUYLZHGWFMMVKX-TZMCWYRMSA-N	321.383	3.771	0	50	DHAA	
Cc1cc(CN(C)C(=O)Nc2ccc(C3CC3)c(F)c2)no1	252500336	SSMTVPGYNLHCMP-UHFFFAOYSA-N	303.337	3.663	0	50	DHAA	
CCOC[n+]1cn(Cc2ccc(Cl)cc2)c2ccccc21	252507881	WVWHLLWXJQROKT-UHFFFAOYSA-N	301.797	3.625	0	50	DHAA	
CCC(CC)(CN[C@H]1CCc2cc(F)c(F)c(F)c21)C(=O)O	263072779	PYRKVMUWCFQGJB-NSHDSACASA-N	315.335	3.572	0	50	DHAA	
C[C@H](CNC(=O)N1CCC(c2ccncc2)CC1)c1ccccc1	277086893	UWMGYVGEQVWGCU-MRXNPFEDSA-N	323.440	3.774	0	50	DHAA	
CCOc1cc(N[C@@H](c2ccccc2)c2nc[nH]n2)ccc1C	343724522	RJYUJBUPPOQFOE-KRWDZBQOSA-N	308.385	3.713	0	50	DHAA	
CCS[C@@H]1CCCCN(C(=O)C[C@@H]2CCO[C@@H](CC)C2)C1	361035818	PIDFKNVEPNTKEL-OWCLPIDISA-N	313.507	3.716	0	50	DHAA	
Cc1cc(OC(F)F)ccc1NC(=O)N1CCC(F)(F)CC1	426373876	WRSIQRXLLMNMDB-UHFFFAOYSA-N	320.286	3.859	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2cnc(-c3ccccc3)o2)on1	929289824	ZWTQBMYAVVNSIB-MRXNPFEDSA-N	309.369	3.975	0	50	DHAA	
CCCn1cc(C(=O)Nc2ccccc2SCC)c(C)n1	952969112	QPXZWQUTIZNQAY-UHFFFAOYSA-N	303.431	3.966	0	50	DHAA	
C[C@@H](NC1CCN(Cc2ccco2)CC1)c1ccc(F)cc1F	1506401508	IUXVVYZERYWVNC-CYBMUJFWSA-N	320.383	3.873	0	50	DHAA	
Cc1nc(C)c(C)c(N2CCC[C@H]2c2ccc(CN(C)C)cc2)n1	1529133913	HIPCMEQOQZQNDW-IBGZPJMESA-N	324.472	3.805	0	50	DHAA	
Cc1nc2ccccc2n1CCN[C@@H](C)c1ccc(F)c(O)c1	1875285130	DBXUPRRBRRLIHX-LBPRGKRZSA-N	313.376	3.540	0	50	DHAA	
CCc1ccccc1CCN[C@@H](CCO)c1ccc(F)cc1	2325749595	KCNMJQIKNOJBQS-IBGZPJMESA-N	301.405	3.644	0	50	DHAA	
Cc1cc2c(c(C(=O)O[C@H]3CCC[C@H]3c3cccnc3)c1)OCC2	2325855343	SXRDYSBMLLGMFC-WMZOPIPTSA-N	323.392	3.818	0	50	DHAA	
Cc1ccc(CN[C@H](C)c2nc3ccc(CO)cc3[nH]2)c(C)c1	2325895998	OKVOMTOOMYRJIQ-CQSZACIVSA-N	309.413	3.523	0	50	DHAA	
COc1cc(C=O)ccc1OCc1ccc(Br)cc1	151787	JXNATVTYSLOUDG-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
CCc1cc(C(=O)Cc2nc3ccccc3s2)c(O)cc1O	189182	AYWQTCGXNSEENI-UHFFFAOYSA-N	313.378	3.695	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1ccc(C)s1)CC2	277538	BCUGTGMYTMRNGO-UHFFFAOYSA-N	303.427	3.632	0	50	DHAA	
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCCCC1	308789	ZIYOEGIKDHSSIS-UHFFFAOYSA-N	315.438	3.918	0	50	DHAA	
COc1ccc(C[C@@H](C)N[C@@H](C)CCCC(C)(C)O)cc1OC	2498989	IVWGNEFIUYLTIU-LSDHHAIUSA-N	323.477	3.554	0	50	DHAA	
COc1ccc(-c2noc(-c3cccc(F)c3)n2)cc1OC	4513140	HCOIKLJQGFMFFK-UHFFFAOYSA-N	300.289	3.560	0	50	DHAA	
CCNC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1	12373512	FBCLBXOYGWFWTF-UHFFFAOYSA-N	314.772	3.822	0	50	DHAA	
CCc1cc(Br)ccc1NC(=O)c1ccncc1	13325688	IYYBCZRMGZNCRP-UHFFFAOYSA-N	305.175	3.659	0	50	DHAA	
Cc1nc(NCc2cc(F)ccc2F)sc1-c1ccn(C)n1	14994364	OYPHOSOBJCDAGW-UHFFFAOYSA-N	320.368	3.742	0	50	DHAA	
Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2)n1	18254743	YJHFSZJNBSWBMY-UHFFFAOYSA-N	324.409	3.511	0	50	DHAA	
CCCC(=O)N1CCC[C@H](c2[nH]ncc2-c2ccccc2F)C1	20864084	CNHBXDOKKFAAAJ-ZDUSSCGKSA-N	315.392	3.722	0	50	DHAA	
O=c1[nH]c(Nc2ccccc2)nc2nccc(-c3ccccc3)c12	22607582	JOFNBNJVRRHTFE-UHFFFAOYSA-N	314.348	3.729	0	50	DHAA	
CCN(CC)[C@H](CNCc1cccc(F)c1F)c1ccco1	32603482	OVJMKMFRBXBGQI-OAHLLOKOSA-N	308.372	3.731	0	50	DHAA	
Cc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1Cc1ccccc1	41595799	HNGAHJAMUUZQIO-UHFFFAOYSA-N	309.344	3.552	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1	44933556	AJCCATIBLWIARS-MRXNPFEDSA-N	319.408	3.731	0	50	DHAA	
CCCCc1cc(=O)[nH]c(-c2ccc(CN(CC)CC)cc2)n1	48179129	FBWLXAXRQJJWDY-UHFFFAOYSA-N	313.445	3.621	0	50	DHAA	
CCOc1ccccc1CN1CCN(c2ccccc2F)CC1	55543375	VJTKGRVTQVCHRQ-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
Cc1ccc([C@@H](C)NCC(=O)Nc2ccc(Cl)c(C)c2)cn1	65381838	OHKPYJVWAWRPIM-CYBMUJFWSA-N	317.820	3.641	0	50	DHAA	
Cc1cccc(OC2CN(C(=O)c3ccc4oc(C)cc4c3)C2)c1	82091285	OSJIUWNZIGDNOO-UHFFFAOYSA-N	321.376	3.953	0	50	DHAA	
Cc1ccc(F)c(NC(=O)N2CCCN(C3CCCC3)CC2)c1	95525900	NRURVCPMVIVMRO-UHFFFAOYSA-N	319.424	3.616	0	50	DHAA	
C1C[C@H](c2noc(CSC34CC5CC(CC(C5)C3)C4)n2)CO1	96152170	LQLDEJHTTLHFRE-ZZTKBFGJSA-N	320.458	3.776	0	50	DHAA	
O=C1C[C@H](c2noc(C3CCCCC3)n2)CN1C1CCCCC1	169791453	FJBWGKBSJHLJBZ-AWEZNQCLSA-N	317.433	3.766	0	50	DHAA	
CC(C)(O)c1cccc(NC(=O)Nc2ccc(F)c(F)c2)c1	170616964	WWIZNJJTCCFJHW-UHFFFAOYSA-N	306.312	3.836	0	50	DHAA	
C[C@H](C(=O)N1[C@H](C)CCC[C@H]1C)N1CCC[C@@]2(CC=CCC2)C1	170626944	WTUXWCSSBUOUSE-MLYOOKFZSA-N	318.505	3.987	0	50	DHAA	
CCCc1nc(C(=O)N[C@@H](c2ncccc2C)C2CC2)cs1	214996546	CZOWXVPZQJUXJK-MRXNPFEDSA-N	315.442	3.680	0	50	DHAA	
COC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(F)cc1	215849212	YGWWDBSJIGCFRL-UHFFFAOYSA-N	310.328	3.524	0	50	DHAA	in-vitro
O=C(NCc1sc2ccccc2c1Cl)[C@H]1CCC[C@H](O)C1	219299284	YGJDFORLCZXBOY-QWRGUYRKSA-N	323.845	3.722	0	50	DHAA	
O=C(c1c[nH]c(=O)c2ccccc12)N1CCC[C@H]1c1ccsc1	225534583	KYOMSGJFNOBKDV-INIZCTEOSA-N	324.405	3.567	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NC(=O)[C@H](C)c1ccc(F)c(F)c1	330674677	QSIVXHAOQSWBIW-SECBINFHSA-N	322.355	3.725	0	50	DHAA	
CC(C)(CN1CCCCCC1)NC(=O)c1ccc2cc[nH]c2c1	534643819	PDQMXVSQCHKWSC-UHFFFAOYSA-N	313.445	3.552	0	50	DHAA	
C[C@H](c1ccccc1)[C@H](O)CN1CCC[C@@H]1c1ccc(O)cc1	649363972	KNIHCVIOCHPPAE-CDHQVMDDSA-N	311.425	3.694	0	50	DHAA	
CCn1nc(C2(c3ccccc3)CC2)nc1[C@H]1CCCCN1C	670448627	KXTXYRHBLLELPK-MRXNPFEDSA-N	310.445	3.535	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3o2)nc1	753204284	XLWKYKPYLXZXNE-INIZCTEOSA-N	321.380	3.899	0	50	DHAA	
CC[C@H](Cc1ccco1)NCCC(=O)Nc1cccc(C)c1	822620663	CWCHPXFTIKXFHO-OAHLLOKOSA-N	300.402	3.528	0	50	DHAA	
C[C@H](NC(=O)Nc1ccns1)c1nc(C(C)(C)C)cs1	1353405614	XJYBUSPBJPNKKJ-QMMMGPOBSA-N	310.448	3.780	0	50	DHAA	
c1ccc2[nH]c([C@@H]3CCCN(CCCn4cccc4)C3)nc2c1	1529119503	IPDJRCXSQIJUPK-MRXNPFEDSA-N	308.429	3.634	0	50	DHAA	
CCOc1ccccc1-c1nn2c(CSCC)nnc2s1	1775972158	JPMLFSHTRBLRGD-UHFFFAOYSA-N	320.443	3.505	0	50	DHAA	
Cc1c(-c2nccn2CCc2cnn(C)c2)oc2ccccc12	1857671846	SWLOQZJWCWNOPG-UHFFFAOYSA-N	306.369	3.581	0	50	DHAA	
Cc1cc2nccnc2cc1C(=O)N1CC[C@H](c2ccccc2)C1	1875275980	YAZOQIFWFGSBMH-INIZCTEOSA-N	317.392	3.568	0	50	DHAA	
CCS[C@H]1CC[C@@H](NC(=O)Nc2ccc3c(c2)CCC3)C1	2325738065	XNVFASDNLHBPRL-CVEARBPZSA-N	304.459	3.971	0	50	DHAA	
C[C@H]1C(c2ccc(Cl)cc2)=[N+]([O-])[C@@](C)(c2ccccc2)N1O	304435	FLUZNXLMFXJQIA-SJCJKPOMSA-N	316.788	3.606	0	50	DHAA	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccc(F)c1	464505	NHTAYPYTIUGLJR-UHFFFAOYSA-N	319.279	3.645	0	50	DHAA	
C[C@@H]1CCCC[C@H]1NC(=O)CSc1nc2ccccc2o1	465150	IWGIROCRRGWDRW-VXGBXAGGSA-N	304.415	3.615	0	50	DHAA	
Cc1cc(C)cc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1	1064274	RTGALGQUDVODIY-UHFFFAOYSA-N	309.818	3.899	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)nc2n3CCSC2)cc1	2365724	XOJBAQLBKXHBEW-UHFFFAOYSA-N	323.421	3.844	0	50	DHAA	
Cc1ccc(OCCNC(=O)Cc2cccc3ccccc23)cc1	3131947	LMJBXKNEANFQED-UHFFFAOYSA-N	319.404	3.886	0	50	DHAA	
CCN(CC)C(=S)SCC(=O)Nc1c(C)cccc1C	3157002	VVQNCKALBJLFOF-UHFFFAOYSA-N	310.488	3.602	0	50	DHAA	
Fc1ccccc1-c1nn2c(-c3cccs3)nnc2s1	4784668	ISHWIFBLNMPNLF-UHFFFAOYSA-N	302.359	3.720	0	50	DHAA	
CC[C@H](C)NC(=O)c1csc2nc(-c3cccc(F)c3)cn12	11664128	JNFXWJDQPSGWTL-JTQLQIEISA-N	317.389	3.730	0	50	DHAA	
O=C(c1ccc(N2CCCCC2)cc1)N1CCc2ccccc2C1	14398681	CNGXRXPQMUQVIZ-UHFFFAOYSA-N	320.436	3.875	0	50	DHAA	
O=C(Nc1ccccc1)N[C@@H]1CCCN(C2CCCCCC2)C1	15070912	BBYQVAVZXVCYRE-QGZVFWFLSA-N	315.461	3.995	0	50	DHAA	
CCc1ccc(CN(C/C=C/c2ccccc2)CCOC)nc1	55224688	MSBNTWVXQQPCJA-JXMROGBWSA-N	310.441	3.806	0	50	DHAA	
c1cc(CN2CCC(c3ccncc3)CC2)cc(-n2cccn2)c1	72476742	MRIFSZCZTIOIPN-UHFFFAOYSA-N	318.424	3.647	0	50	DHAA	
C[C@@H](NC(=O)c1c[nH]nc1-c1ccccc1F)c1ccccc1	86962230	YKRNKEYJGZSCTN-GFCCVEGCSA-N	309.344	3.707	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N3CC(c4ccccn4)C3)c(C)c2c1	92061612	FQQOWEIZAPOFSD-UHFFFAOYSA-N	319.408	3.728	0	50	DHAA	
Cc1cccc(CCN2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)n1	95377352	LYLSNMRKWVSNEG-GOSISDBHSA-N	324.424	3.510	0	50	DHAA	
COc1ccccc1CC[C@@H]1CCCCN1CCCCCO	96026583	LIKSNOBEDZSLJM-SFHVURJKSA-N	305.462	3.645	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@H](Sc2ccc(N)cc2)C1	117413699	OAVKNYSUDIAVPQ-AWEZNQCLSA-N	308.447	3.760	0	50	DHAA	
CCOCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1	155120016	FLDBVDQGOKSPHE-UHFFFAOYSA-N	321.380	3.661	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2scc3c2CCCC3)on1	220374602	XQVVPWCUQXRMOS-CQSZACIVSA-N	316.426	3.901	0	50	DHAA	
O=C(CCC(=O)c1ccc(F)cc1)NCc1cccc2[nH]ccc12	221268637	NBDZXBJPLLGUTC-UHFFFAOYSA-N	324.355	3.586	0	50	DHAA	
CCn1nc(C)c([C@H](C)N[C@@H]2CCOc3ccc(F)cc32)c1C	225475185	WWZPNJBXEYRSQV-MEDUHNTESA-N	317.408	3.833	0	50	DHAA	
Cc1cnc(C[S@@](=O)Cc2c(Cl)cccc2Cl)cn1	225630378	WEDQILWGKOJPKR-LJQANCHMSA-N	315.225	3.541	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)N[C@@H](C)c2ccncc2F)o1	240454730	FYILYBWGVJRFMP-SWLSCSKDSA-N	317.364	3.730	0	50	DHAA	
O=C(Nc1ccc(C2CCC2)cc1)NC1CCC(C(=O)O)CC1	262989659	DKFXDHVKJUGKGZ-UHFFFAOYSA-N	316.401	3.719	0	50	DHAA	
C[C@H](NC(=O)c1conc1C1CC1)c1ccc(F)cc1Cl	290555294	RQDYHOMTUIHESD-QMMMGPOBSA-N	308.740	3.836	0	50	DHAA	
CCOc1cccc(-c2noc(C(Cl)(Cl)Cl)n2)c1	526055998	LBEBPCWALFIJKV-UHFFFAOYSA-N	307.564	3.962	0	50	DHAA	
O=C(Nc1cc(Cl)ccn1)c1cc2ccccc2c(=O)s1	825601665	WERYSSOBRPAGEN-UHFFFAOYSA-N	316.769	3.562	0	50	DHAA	
C=CC(=O)Nc1cccc(C(=O)N2CCC[C@@]2(C)CC(C)C)c1	868653497	OCXALMOAPMUYMM-IBGZPJMESA-N	314.429	3.852	0	50	DHAA	
Cc1n[nH]cc1C1CCN(c2cc(C3CC3)nc(C3CC3)n2)CC1	893733653	BHOQKUZMIDYVKK-UHFFFAOYSA-N	323.444	3.647	0	50	DHAA	
Cc1cccc(N2CCC(NCCc3ccc(O)cc3)CC2)c1C	1506425585	PXRNYAQRIRZWDY-UHFFFAOYSA-N	324.468	3.810	0	50	DHAA	
C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)c1cnc(Cl)s1	1875311566	FMBKAWODHIPFFU-AAEUAGOBSA-N	320.845	3.890	0	50	DHAA	
O=C(N[C@H]1CC2CCC1CC2)N1CC[C@H]1c1ccccc1F	2325744761	XQSLCAUUUNXOKD-SMELUJQZSA-N	302.393	3.861	0	50	DHAA	
c1cc(CN[C@@H]2CCCc3sccc3C2)cc(-c2nc[nH]n2)c1	2325773779	CFJBMTUJZFUSFZ-MRXNPFEDSA-N	324.453	3.570	0	50	DHAA	
Cn1cc(CN2CC[C@@H](c3cccs3)C2)c(-c2cccnc2)n1	2325797539	FDMJEJWEQZEOGY-OAHLLOKOSA-N	324.453	3.533	0	50	DHAA	
c1ccc(Cc2ncoc2-c2cnc(N3CCCC3)s2)cc1	2356155081	WOPYEQSLPYEJJO-UHFFFAOYSA-N	311.410	3.989	0	50	DHAA	
Cc1cc(OC(=O)[C@H]2COc3ccccc3O2)cc(C)c1Cl	118100	DOZCTWZPVHWVBV-OAHLLOKOSA-N	318.756	3.702	0	50	DHAA	
CCCn1c(CCNC(=O)c2cccc(C)c2)nc2ccccc21	201001	USNJMPGOOXYFPJ-UHFFFAOYSA-N	321.424	3.727	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2F)c(OC)cc1Cl	255643	BWFSEJUFLNVVMJ-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1	338800	FHPQVWUHWIPMIS-UHFFFAOYSA-N	324.327	3.832	0	50	DHAA	
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	363066	OSCZYRCHVMVISH-UHFFFAOYSA-N	307.390	3.924	0	50	DHAA	
COC(=O)Nc1ccc(Cc2ccc(NC(=O)OC)cc2)cc1	398144	IDMPEWXHBJHVIQ-UHFFFAOYSA-N	314.341	3.634	0	50	DHAA	biogenic
COc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)c(OC)c1	444158	FCVXGBHQQZWNRH-GFCCVEGCSA-N	317.410	3.823	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1Cl)c1ccccc1F	452142	HTRDOKDFSNLJPY-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
Cc1ccc(SCC(=O)Nc2cccc(C(=O)O)c2C)cc1	619641	VXBLSTRDYLFVTN-UHFFFAOYSA-N	315.394	3.732	0	50	DHAA	
O=C(NCCC(c1ccccc1)c1ccccc1)[C@H]1CCCO1	998453	RFPFCGGIUWYGKA-LJQANCHMSA-N	309.409	3.504	0	50	DHAA	
O=S(=O)(NC1CCCCCCC1)c1ccc(Cl)cc1	2951220	KZCSTECYQHYFMV-UHFFFAOYSA-N	301.839	3.731	0	50	DHAA	
COc1cc(C)ccc1OCC(=O)Nc1cccc(Cl)c1	3510643	UKAYAGITNDDGPQ-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
COc1ccccc1-c1nn2c(-c3ccc(C)cc3)nnc2s1	4807677	LPFAFJAVXCFQET-UHFFFAOYSA-N	322.393	3.837	0	50	DHAA	
COCCNC(=O)C[C@H](c1ccccc1)c1cccc(Cl)c1	12432941	BRTKSCRKKUSZHM-QGZVFWFLSA-N	317.816	3.625	0	50	DHAA	
O=C1CC[C@@H](N2CCCCC2)CCN1Cc1ccc(Cl)cc1	14966111	AKGLMEGLUWZKFP-QGZVFWFLSA-N	320.864	3.707	0	50	DHAA	
Clc1nc(Cl)c2cc(I)ccc2n1	16125007	ZSIKVJNEGVNYIC-UHFFFAOYSA-N	324.936	3.541	0	50	DHAA	
c1cc(-c2cncnc2)cc(-c2ccn(C[C@H]3CCCCO3)n2)c1	20668360	HLAREPASHIVRAS-GOSISDBHSA-N	320.396	3.576	0	50	DHAA	
O=C(NCCc1ccccc1)N1CCC[C@@H]1c1ccc(F)cc1	31031598	DFMRQEJKIWMNHK-GOSISDBHSA-N	312.388	3.915	0	50	DHAA	
CC[C@H](C)N(Cc1cccnc1)C(=O)c1cccc(F)c1OC	55108810	AKGAUAVKOBWJHS-ZDUSSCGKSA-N	316.376	3.670	0	50	DHAA	
C[C@H](CCN1CCC(n2cc(C3CC3)nn2)CC1)c1ccccc1	55280993	REWAANJQQXNRIQ-MRXNPFEDSA-N	324.472	3.986	0	50	DHAA	
Cc1ccnc([C@@H](NC2CCN(CC(C)C)CC2)C2CC2)c1	67641111	RUBCXXZCBUTVBL-IBGZPJMESA-N	301.478	3.551	0	50	DHAA	
CN1CC=C(CCN(C)C(=O)c2cc3ccccc3s2)CC1	67973536	KSGSZELFEQVTID-UHFFFAOYSA-N	314.454	3.625	0	50	DHAA	
CC[C@H]1CN(Cc2cc3cc(C)ccc3n2C)CCN1C(C)C	72162178	GVGBJBVEHFMKIB-SFHVURJKSA-N	313.489	3.791	0	50	DHAA	
OCc1cc(-c2cc(NC3CCCC3)nc3[nH]ccc23)ccc1O	72435949	CGVPFJUWSUSRJZ-UHFFFAOYSA-N	323.396	3.782	0	50	DHAA	
O=C(CSc1ccccn1)N1CCC[C@H]1c1ccc(F)cc1	77537471	SXPUTTLFARXPLO-HNNXBMFYSA-N	316.401	3.677	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2cc(CC(C)C)no2)no1	92004436	WDRZVHULPCSYKP-HNNXBMFYSA-N	317.389	3.537	0	50	DHAA	
CC(C)(C)c1nnc(NC(=O)N[C@H]2CCCc3occc32)s1	125337422	FSADVPPFMYMXHS-JTQLQIEISA-N	320.418	3.628	0	50	DHAA	
Cc1c(C(=O)N(CCN(C)C)C2CC2)oc2c(Cl)cccc12	170599114	INVUXQPXIDCGMY-UHFFFAOYSA-N	320.820	3.561	0	50	DHAA	
CC(C)c1nc(CN(Cc2ccccn2)Cc2ccco2)co1	216061732	WBDIYBKXMOZVQK-UHFFFAOYSA-N	311.385	3.988	0	50	DHAA	
CC(C)C[C@H](C)NC(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1	221844304	SCJSHYMJUFKCDR-USXIJHARSA-N	304.434	3.641	0	50	DHAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1ccc(F)cc1Cl	222448373	VNFFAOOZZUNEFA-UHFFFAOYSA-N	323.799	3.772	0	50	DHAA	
C[C@@H](c1ccccc1)N(C)C(=O)c1ccncc1C(F)(F)F	225553912	DMTYWYHVHGRLQE-NSHDSACASA-N	308.303	3.934	0	50	DHAA	
CCC[C@@H](N[C@@H](C)c1cccc(O)c1)c1nnc2ccccn12	225667912	KYLRORWTHRTWMF-XJKSGUPXSA-N	310.401	3.627	0	50	DHAA	
c1coc(-c2nc(CN3CCCC[C@H]3c3nccs3)no2)c1	243957149	CGPSYLBTGAVSRM-NSHDSACASA-N	316.386	3.513	0	50	DHAA	
CC[C@H](O)CNCc1cnn(C2CCCC2)c1-c1ccccc1	422089105	TZYRSVHLRDXDBX-SFHVURJKSA-N	313.445	3.526	0	50	DHAA	
c1cc2c(c(-c3noc([C@H]4CCCSC4)n3)n1)CCCC2	903762068	NQPVOLQXWFFSAW-LBPRGKRZSA-N	301.415	3.621	0	50	DHAA	
Cc1cnc(Cl)cc1C(=O)N1CC[C@@H](c2ccccc2)C1	1262480877	YVCGQKMPMQNGFN-CQSZACIVSA-N	300.789	3.673	0	50	DHAA	
O=C(Cc1nc(C2CC2)cs1)N1CCC[C@@H]1c1ccccc1	1616040468	LSORGCSVNQAGEH-MRXNPFEDSA-N	312.438	3.927	0	50	DHAA	
Cc1cc(C)nc(N2CCC3(CC2)OCCc2ccsc23)c1	1704335957	JCSBTRZFBDBWFY-UHFFFAOYSA-N	314.454	3.828	0	50	DHAA	
Nc1ccccc1OCCCCCCOc1ccccc1N	2170648	GLRGDHCUDCBYQB-UHFFFAOYSA-N	300.402	3.869	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1c(F)c(F)c(F)c(F)c1F	2821722	SQBBUNNNSXZCBW-ZETCQYMHSA-N	307.262	3.787	0	50	DHAA	
COc1ccc(Cl)cc1Nc1nc(N)c2ccccc2n1	2873786	OMGXTBFTOSJKCQ-UHFFFAOYSA-N	300.749	3.618	0	50	DHAA	
COc1ccc(CC(=O)NCc2cccc(C(F)(F)F)c2)cc1	8132412	RRBUEYDZHQWBHX-UHFFFAOYSA-N	323.314	3.573	0	50	DHAA	
Cc1c(C)n(Cc2ccco2)c2ncn3nc(CC(C)C)nc3c12	9135197	HWLWNRCUDYDINZ-UHFFFAOYSA-N	323.400	3.536	0	50	DHAA	
COCc1nn2c(C)c(Cl)c(C)nc2c1-c1ccccc1	9261002	KWSRJBSFBYYPLZ-UHFFFAOYSA-N	301.777	3.813	0	50	DHAA	
Cc1cc(C)cc(NC(=O)Nc2ccc(Cn3cncn3)cc2)c1	9875184	UPAJXHZLFVKKKW-UHFFFAOYSA-N	321.384	3.587	0	50	DHAA	
C[C@@H]1CCCN(C(=O)c2ccc(CN3CCCCC3)cc2)C1	10541733	KEVKJVFCLJSKBX-MRXNPFEDSA-N	300.446	3.545	0	50	DHAA	
O=C(Nc1ccc2[nH]ccc2c1)c1cn2cc(Cl)ccc2n1	13687962	IRHWDJZRONSYTC-UHFFFAOYSA-N	310.744	3.721	0	50	DHAA	
C[C@H]1C[C@H](C)CN(C(=O)Nc2ccccc2Br)C1	13746108	OESNGRAKCJNRDJ-QWRGUYRKSA-N	311.223	3.959	0	50	DHAA	
O=C(Cc1noc(-c2cccc(Cl)c2)n1)Nc1ccccc1	16578871	HGFLYUMAOPZUNF-UHFFFAOYSA-N	313.744	3.571	0	50	DHAA	
O=C(O)C[C@@H](c1ccccc1)c1cccc(Br)c1O	23550115	QOOGKPUYRCEKRD-LBPRGKRZSA-N	321.170	3.761	0	50	DHAA	
Cc1cc(CN(Cc2ccncc2)Cc2ccc(C)s2)[nH]n1	55036555	MNBGYLZQISMPFC-UHFFFAOYSA-N	312.442	3.685	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@@]2(C=Cc3ccccc3O2)CC1	67739555	PWFYKTXTSJRMBV-LJQANCHMSA-N	309.413	3.549	0	50	DHAA	
CC[C@@H](COC)n1cnc(-c2ccccc2)c1-c1cc(C)n[nH]1	67739881	QHFHYFQQZBFYIX-HNNXBMFYSA-N	310.401	3.846	0	50	DHAA	
CSCc1noc(CN2CCCC[C@@H]2c2ccc(F)cc2)n1	72146535	YBCJPFZUAPZEFP-CQSZACIVSA-N	321.421	3.799	0	50	DHAA	
CC(C)c1nnsc1CNC(=O)c1cc2c(s1)CCCC2	92028772	FMQMJVSGXBGBLI-UHFFFAOYSA-N	321.471	3.532	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N(C)[C@H](C)c3ccncn3)c(C)c2c1	92081278	IHBRMQDLRXQIMT-CQSZACIVSA-N	322.412	3.716	0	50	DHAA	
Fc1ccc2c(C3CCN(Cc4csnn4)CC3)c[nH]c2c1	123194025	JKSRCNGDPHZBTA-UHFFFAOYSA-N	316.405	3.538	0	50	DHAA	
FC(F)COc1cccc(CNc2ncnc3ccccc23)c1	170618567	FSCSKPYZNCKXFO-UHFFFAOYSA-N	315.323	3.886	0	50	DHAA	
O=C(CC1CCC(C(F)(F)F)CC1)NCc1cscn1	182046846	YOHFJTWJTKAFFB-UHFFFAOYSA-N	306.353	3.518	0	50	DHAA	
CCCn1c(C(=O)N[C@H](C)c2cccnc2)cc2ccccc21	188615709	UFFNGUITQAQUCG-CQSZACIVSA-N	307.397	3.937	0	50	DHAA	
CCCn1ncc(-c2ccnc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)n2)c1C	199307732	RNFHVWQHTRHREQ-PMPSAXMXSA-N	323.444	3.683	0	50	DHAA	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1[C@@H](C)c1ccc(F)c(F)c1	229557147	BZEBIVQVTUXHKV-JBBXEZCESA-N	322.399	3.501	0	50	DHAA	
CCn1ccnc1CN[C@@H](C)c1ccc(OC(F)(F)F)cc1	240707724	HQBMRCSXDBBCQE-NSHDSACASA-N	313.323	3.652	0	50	DHAA	
CC[S@](=O)[C@H]1CCCC[C@H]1NCc1cc(Cl)ccc1F	241739108	RACIXPNHACUEFU-SIFCLUCFSA-N	317.857	3.649	0	50	DHAA	
C[C@@H](NS(=O)(=O)C/C=C/Cl)c1ccc2ccccc2c1	253431661	WRCGGSBPBAYGGX-OXFRDRNISA-N	309.818	3.573	0	50	DHAA	
Cc1cnc(CN2CCC[C@H]2c2ccc(F)cc2)c(C)c1O	253536030	DPVAXLIJYSLMGP-KRWDZBQOSA-N	300.377	3.880	0	50	DHAA	
CCC(=O)N1CC[C@@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1	273735195	NZADZHWHVLCQQA-OAHLLOKOSA-N	313.401	3.586	0	50	DHAA	
CCCCCc1nnc(NC(=O)c2cncc(Cl)c2)s1	295499535	TXZOPTCCFGJWJI-UHFFFAOYSA-N	310.810	3.572	0	50	DHAA	
COC1(c2noc(-c3cc4c(cc3O)CCCC4)n2)CCCC1	333222578	FADCWOLXKZCQFH-UHFFFAOYSA-N	314.385	3.737	0	50	DHAA	
O=C(c1ccnc(-c2cccc(F)c2F)c1)N1CCCCC1	534638542	IXDIFFUFIIGWST-UHFFFAOYSA-N	302.324	3.653	0	50	DHAA	
Cc1ncsc1CCC(=O)Nc1ccc2scnc2c1	828061984	ONSMMALEZGKPDK-UHFFFAOYSA-N	303.412	3.633	0	50	DHAA	
CCC[C@H](NCc1csc(N(C)C)n1)c1ncccc1Cl	863982669	YALMKSIDCAHDTL-ZDUSSCGKSA-N	324.881	3.889	0	50	DHAA	
C[C@@H]1Cc2cccc(F)c2N(C(=O)c2coc(C3CCC3)n2)C1	876418024	RRBSEVZBZZAYQI-LLVKDONJSA-N	314.360	3.920	0	50	DHAA	
C[C@H](/C=C/c1ccccn1)NC[C@H](c1ccco1)N1CCCC1	888099278	YLIWVEGOELKEQW-NKHMXISVSA-N	311.429	3.503	0	50	DHAA	
CC(C)[C@@H]1CCN1C(=O)c1cccc(Nc2nccs2)c1	935251049	KGEHUFILZGGAFK-AWEZNQCLSA-N	301.415	3.757	0	50	DHAA	
O[C@@H]1CCC[C@@]12CCCN(CCCCOCc1ccccc1)C2	1704342820	QKUJCNRMNCXMHE-UXHICEINSA-N	317.473	3.610	0	50	DHAA	
c1ccc(CCCC2CCN(CC[C@@H]3COCCO3)CC2)cc1	1800414527	RZZMRBAWOCCDEE-HXUWFJFHSA-N	317.473	3.527	0	50	DHAA	
CCCN1CC[C@@H](n2ccnc2-c2ccc3ncccc3c2)C1	1857696384	YBRHTPSIVZVJLC-QGZVFWFLSA-N	306.413	3.755	0	50	DHAA	
Cc1c(CNc2ccc(-c3cn4ccccc4n3)cc2)cnn1C	1875255795	NZHVGLPREWRQPX-UHFFFAOYSA-N	317.396	3.655	0	50	DHAA	
C[C@@]1(c2cn([C@H]3CCCc4c(F)cc(F)cc43)nn2)CCCO1	2325770678	XRRCMAQNMSTBDD-RDJZCZTQSA-N	319.355	3.508	0	50	DHAA	
c1ccc(-c2ccc(CNCc3cc4n(n3)CCCO4)cc2)cc1	2325777420	AMKUEOKEHBHREP-UHFFFAOYSA-N	319.408	3.622	0	50	DHAA	
Cc1ccc(CN[C@@H](c2nccn2C)C(C)C)c2ncccc12	2325788708	YFTKCXPXBLLJIV-QGZVFWFLSA-N	308.429	3.764	0	50	DHAA	
CO[C@H](C)Cn1ccnc1-c1ccc(-c2ccc(F)cn2)cc1	2356144792	MHVUHSCTZKTSGM-CYBMUJFWSA-N	311.360	3.786	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@@H](C)c1ccccc1	475093	OPSTWQIUBWCWLG-STQMWFEESA-N	303.789	3.985	0	50	DHAA	
CCOC(=O)N1CCC(Nc2ccc(F)c(Cl)c2)CC1	757849	WWNZEJKPWYXKHS-UHFFFAOYSA-N	300.761	3.512	0	50	DHAA	
CC[C@@H](C)CNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	2994023	BXRMUOJFVNNURK-ZJUUUORDSA-N	304.217	3.923	0	50	DHAA	
O=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12	5254067	XXIMMYBCFAYQEV-UHFFFAOYSA-N	319.320	3.540	0	50	DHAA	
CCc1nnc(NC(=O)COc2ccc(C(C)C)c(C)c2)s1	9319590	GCEINWSEMCAZMA-UHFFFAOYSA-N	319.430	3.550	0	50	DHAA	
CCCN(CCC)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1	12138534	DMRWUJVIIKZQOI-UHFFFAOYSA-N	304.434	3.933	0	50	DHAA	
CO[C@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)C1	12439643	MYTXHIXVIRBGGS-HNNXBMFYSA-N	320.820	3.914	0	50	DHAA	
O=C(C1CCC1)N1CCc2onc(-c3ccc(Cl)cc3)c2C1	12465893	FOCOPJIATHDFQN-UHFFFAOYSA-N	316.788	3.680	0	50	DHAA	
COc1ccc(NC(=O)N2CCC[C@H]2c2ccco2)cc1OC	15837842	DYQCMPXDHITNFB-ZDUSSCGKSA-N	316.357	3.666	0	50	DHAA	
Brc1ccnc(N2CCCCC2)c1Br	19801035	JENPVMXXGZIGIK-UHFFFAOYSA-N	320.028	3.597	0	50	DHAA	
Cc1ccnn1CCCN1CCC2(C=Cc3ccccc32)CC1	23398977	HVYVSHOPSYCDOL-UHFFFAOYSA-N	307.441	3.642	0	50	DHAA	
COc1ccccc1-c1nccn1CCc1nc2ccccc2[nH]1	71614573	DVGWALCQLNRVMM-UHFFFAOYSA-N	318.380	3.678	0	50	DHAA	
Cc1ccc2c(c1)[C@H](n1ccnc1-c1nccn1C)CC(C)(C)O2	77285021	KVEVTXLGSAVESP-OAHLLOKOSA-N	322.412	3.743	0	50	DHAA	
Cc1cc2cccc(C(=O)N3CCC([C@@H](C)N(C)C)CC3)c2o1	82121253	VZIQILUPSVYWQW-CQSZACIVSA-N	314.429	3.544	0	50	DHAA	
Fc1ccccc1CCCNc1nccc(-c2ccccn2)n1	97463679	OJKMWGLYGCRGQT-UHFFFAOYSA-N	308.360	3.722	0	50	DHAA	
Cc1ccc(C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C)cc1	101626539	CCBJOSXASWBFCH-DYVFJYSZSA-N	311.356	3.502	0	50	DHAA	
Cc1[nH]c2ncnc(NC(=O)C(C)(C)c3cccs3)c2c1C	183548219	KWCXHXOFIIQBQZ-UHFFFAOYSA-N	314.414	3.553	0	50	DHAA	
Cc1csc(C2CCN(C(=O)[C@@H]3[C@H]4CCCC[C@H]43)CC2)n1	241287462	LLNBLLSALQBDRK-FICVDOATSA-N	304.459	3.594	0	50	DHAA	
Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)c1ccoc1	252488130	IKZRJFZYBUQWHH-UHFFFAOYSA-N	301.733	3.679	0	50	DHAA	
C[Si](C)(C)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1S(=O)(=O)c1ccccc1	257357435	NZIQADTXMHFAPT-WMHQRMGPSA-N	306.503	3.743	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@H]2C[C@@H]2c2cccnc2)o1	299744852	UXJXXNQTTUPJQO-XGUBFFRZSA-N	313.401	3.654	0	50	DHAA	
CCC[C@H](C(=O)NCc1csc(C(C)C)n1)n1cccc1	299782862	NOVSEEPFVOJYDD-CQSZACIVSA-N	305.447	3.726	0	50	DHAA	
Cn1nc(-c2ccccc2)cc1NC(=O)N1C[C@H]2CC=CC[C@H]2C1	299801812	ZHDNIDRIMVVCFR-IYBDPMFKSA-N	322.412	3.517	0	50	DHAA	
C[C@H]1C[C@H](C)CC[C@@H]1NC(=O)c1ccc(-c2cc[nH]n2)s1	431844354	DNXKMLJDOYLTCM-WOPDTQHZSA-N	303.431	3.693	0	50	DHAA	
CC(C)N1CC[C@H](N2C[C@@H](c3ccccc3)c3ccccc32)C1=O	444787542	XJUAJWRDZSBLOS-ICSRJNTNSA-N	320.436	3.648	0	50	DHAA	
O=C(N[C@H]1CC=CCC1)c1ccnc(-c2ccc(Cl)cc2)n1	498644858	UDMCNCQZCOOCSA-AWEZNQCLSA-N	313.788	3.636	0	50	DHAA	
Clc1ccccc1-c1cc(CN[C@H]2CCCSC2)no1	534676925	QUSJNMJXWRFBJL-NSHDSACASA-N	308.834	3.980	0	50	DHAA	
Cc1c(C(=O)N[C@H]2CCOC23CCCC3)oc2ccc(F)cc12	890425228	GGGBKKNIEUBOJN-HNNXBMFYSA-N	317.360	3.712	0	50	DHAA	
Cc1cccc(Cc2nnc(NC(=O)[C@@H]3CC34CCC4)s2)c1	1529110768	OQQROLQHRHBHBI-ZDUSSCGKSA-N	313.426	3.566	0	50	DHAA	
c1nc(C2CCCCC2)ncc1CN1CCO[C@H]2CCCC[C@@H]21	1565515265	KSNVNSDGWOFCMD-ROUUACIJSA-N	315.461	3.668	0	50	DHAA	
CC[C@@]12C[C@@H]1CN(C(=O)c1ccc(N3CCCC3)c(Cl)c1)C2	1772806698	IWCJOTDVERQUSZ-KDOFPFPSSA-N	318.848	3.812	0	50	DHAA	
CC(C)N1C[C@@H](CN2CCC3(CCCCCC3)C2)CCC1=O	1775983329	VTHIZDMZFGVKCD-QGZVFWFLSA-N	306.494	3.680	0	50	DHAA	
NC(=S)N(c1ccccc1)c1ccc(Br)cc1	1857776795	KIFLSJISPDSBCJ-UHFFFAOYSA-N	307.216	3.831	0	50	DHAA	
Cc1ccc2[nH]c(C(=O)Nc3nc(C)c(C)c(C)n3)c(C)c2c1	1875246266	DDALYGDTPDUZGP-UHFFFAOYSA-N	308.385	3.752	0	50	DHAA	
C=CC(=O)N(Cc1cc2ccccc2s1)[C@@H]1CCO[C@@H](C)C1	1875381789	HWJQFMKVWZIXIN-DZGCQCFKSA-N	315.438	3.983	0	50	DHAA	
CC[C@H](NC[C@@H](CO)Cc1ccccc1C)c1ncccc1C	2325745903	ZOHNZXWIJLADSE-HKUYNNGSSA-N	312.457	3.590	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CC[C@@](C)(C(=O)O)C2(C)C)cc1C	97676	AOWNFIRTSCJTCQ-KSSFIOAISA-N	303.402	3.769	0	50	DHAA	
CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc3ccccc23)C1	237758	POSCBIVDNDAFEE-IBGZPJMESA-N	324.468	3.920	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc2ccccc2oc1=O)[C@@H](C)CC	476309	QRKKQMYJBJAYKB-STQMWFEESA-N	301.386	3.832	0	50	DHAA	
CCOc1cc(CN2CCc3c([nH]c4ccccc34)C2)ccc1O	1029161	YUJQDUBBJWKDMU-UHFFFAOYSA-N	322.408	3.831	0	50	DHAA	
C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCCCC1	2761918	RAEMWHNZHVDEGO-JTQLQIEISA-N	302.201	3.773	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccc(Cl)cn2)c(OCC)c1	6698863	IVSHCCWVDTYBRI-UHFFFAOYSA-N	320.776	3.785	0	50	DHAA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C2CC2)cc1C	6704037	MXWLWLPHYDPURP-UHFFFAOYSA-N	308.381	3.904	0	50	DHAA	
Clc1ccc(OCc2nnnn2-c2ccccc2)c(Cl)c1	6729243	IBYDSAZUMIPRPX-UHFFFAOYSA-N	321.167	3.548	0	50	DHAA	
CCOc1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc1	11328221	PQCCPZXKANISBD-UHFFFAOYSA-N	300.383	3.667	0	50	DHAA	
CCCc1noc(CN2CCC(Cc3ccccc3F)CC2)n1	12372827	RZLDGFNZUVDQQO-UHFFFAOYSA-N	317.408	3.616	0	50	DHAA	
COc1c(F)c(F)c(C(=O)O)c(N(C)c2ccccc2)c1F	16134044	CCSJDGOLEVROOK-UHFFFAOYSA-N	311.259	3.579	0	50	DHAA	
COc1ccccc1CCNC(=O)Nc1ccc(Cl)cc1F	20274820	IHYJPOKXGJKXSI-UHFFFAOYSA-N	322.767	3.852	0	50	DHAA	
Cc1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)n1	23114635	ABBKGUOUABBYHA-UHFFFAOYSA-N	309.394	3.695	0	50	DHAA	
CCOc1ccccc1N1CCN(CC2CCCCC2)CC1	23281295	VZFFGMNHLVGZQP-UHFFFAOYSA-N	302.462	3.788	0	50	DHAA	
COc1ccc(CN(C(=O)c2cccs2)c2ccccn2)cc1	28292171	YUYACQSXHFQQPT-UHFFFAOYSA-N	324.405	3.999	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccccc2C)cc1	36620785	VDYOFPPIIFHMFN-GOSISDBHSA-N	315.438	3.829	0	50	DHAA	
CCSc1ccccc1NC(=O)Cc1ccccc1OC	55703552	YJTNOZLGBCTNHX-UHFFFAOYSA-N	301.411	3.988	0	50	DHAA	
CCc1ccccc1[C@H]1c2nc[nH]c2CCN1Cc1ccco1	72146982	IAZCYJCVXANKSM-IBGZPJMESA-N	307.397	3.713	0	50	DHAA	
CC(C)N[C@@H]1CC[C@@H]1NC(=O)c1cccc(-c2ccccc2)c1	72423217	NIGKQNMOYMJQKO-MOPGFXCFSA-N	308.425	3.612	0	50	DHAA	
CC(C)(C)OC(=O)NCCc1ccc(C(=O)OC(C)(C)C)cc1	91690679	PHRXTBWKGDZUSX-UHFFFAOYSA-N	321.417	3.709	0	50	DHAA	in-vitro
Cc1ccnc([C@H](Nc2nccc(-c3ccccn3)n2)C2CC2)c1	97360293	JAZOSFRYTQVHIW-GOSISDBHSA-N	317.396	3.805	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](SCc3ccccc3)C2=O)cc1	100701437	AKSIAVPXPCGEPC-INIZCTEOSA-N	311.406	3.560	0	50	DHAA	
CC(=O)c1ccc(OCc2nnc(C3CCC3)o2)c(Cl)c1	119493802	DXNVXXGSTNNWSD-UHFFFAOYSA-N	306.749	3.772	0	50	DHAA	
Cc1nc(Nc2cccnc2)sc1C(=O)Nc1ccccc1	170604741	ZFFJYTQBHXJDHQ-UHFFFAOYSA-N	310.382	3.842	0	50	DHAA	
CCCC(=O)Nc1cccc(NC(=O)C(F)(F)C(F)F)c1C	176181641	OZLIIHYSOPYDMI-UHFFFAOYSA-N	320.286	3.573	0	50	DHAA	
O=C(O)CCCCN1CCCC[C@H]1c1cc2ccccc2[nH]1	181556308	RKUTXFGZFNFANE-KRWDZBQOSA-N	300.402	3.950	0	50	DHAA	
COc1c(Cl)cc(I)cc1Cl	196498597	DPJGGYZSAZOOMT-UHFFFAOYSA-N	302.926	3.607	0	50	DHAA	
C[C@H](Nc1ncc(Cl)cn1)c1ccc(NC(=O)C2CC2)cc1	267029631	AUBLDWSLQLAHAA-JTQLQIEISA-N	316.792	3.652	0	50	DHAA	
O=C(Nc1ccsc1Cl)N[C@H]1CCCC12CCOCC2	282283471	QWKKZWNRUNEZEU-NSHDSACASA-N	314.838	3.872	0	50	DHAA	
COCc1cccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1	299786590	WCRCUOSFDOEJQI-IBGZPJMESA-N	309.409	3.853	0	50	DHAA	
CC(C)c1cc(-c2nc([C@H]3CCOc4ccccc43)no2)n(C)n1	356552991	SQWLVRYBBPIBJT-ZDUSSCGKSA-N	324.384	3.508	0	50	DHAA	
CCCC[C@@H](c1cccnc1)N(C)C(=O)NCc1ccoc1	426691320	RTRWBTZJXLJMPV-INIZCTEOSA-N	301.390	3.748	0	50	DHAA	
CS(=O)(=O)c1cccc(CN[C@@H]2CCCC23CCCCC3)c1	648735863	WYWITNZMHUGQNM-QGZVFWFLSA-N	321.486	3.683	0	50	DHAA	
O=C1OC2(CCCC2)C(=O)N1C[C@@H]1CC[C@@H](c2ccccc2)C1	853703951	RSYSLTISASZHED-GDBMZVCRSA-N	313.397	3.862	0	50	DHAA	
CCCc1nsc(NCc2cccc(-c3cnco3)c2)n1	871073825	WURKXHMQIKBWRZ-UHFFFAOYSA-N	300.387	3.758	0	50	DHAA	
COc1cc([C@H]2NC(=O)c3ccccc3N2)cc(C(F)(F)F)c1	877844503	VYAFEARNOSCSHP-CQSZACIVSA-N	322.286	3.568	0	50	DHAA	
O=C(C[C@H]1C(=O)Nc2c(F)cccc21)Nc1ccc(C2CC2)cc1	935219132	NQNDQGJIDPIIBM-OAHLLOKOSA-N	324.355	3.768	0	50	DHAA	
CC(C)(O)[C@H](O)CN(CC1CCCCC1)CC1CCCCC1	1644398888	QYFYYQYKSYQEIT-GOSISDBHSA-N	311.510	3.581	0	50	DHAA	
CCN(C)C(=O)c1ccc(-c2ccc3sc(C)nc3c2)nc1	1875240483	UYLQIYQWJJORCJ-UHFFFAOYSA-N	311.410	3.759	0	50	DHAA	
Fc1cc(CNCc2cc(-c3ccccn3)on2)c2occc2c1	2325849557	SZADALOXUGWRQU-UHFFFAOYSA-N	323.327	3.912	0	50	DHAA	
Cc1ccc2nc(CN(C)C[C@H]3CCc4ccccc4C3)cn2c1	2325857000	LQVJTYHJKWIACN-KRWDZBQOSA-N	319.452	3.880	0	50	DHAA	
c1cncc(Oc2ccc(-c3nc(N4CCCC4)no3)cc2)c1	2325879735	GDMGGDJHJSCXOA-UHFFFAOYSA-N	308.341	3.524	0	50	DHAA	
CCc1ccccc1NC(=O)c1cncc(Br)c1	121099	FEYWWPKIZCCJCO-UHFFFAOYSA-N	305.175	3.659	0	50	DHAA	
CC1(C)C(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1(C)C	138470	XUUDKRSJWCYINT-UHFFFAOYSA-N	320.864	3.671	0	50	DHAA	
C[C@H](Cc1ccccc1F)N1CCC(N2CCCCC2)CC1	757200	DGVULUJDWLMVOL-MRXNPFEDSA-N	304.453	3.707	0	50	DHAA	
COc1cccc(OCCCCOc2cccc(OC)c2)c1	2880297	FCHAUINCDOUAGS-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
CCOc1ccc(N2C(=O)C[C@H](Cc3cccc(C)c3)C2=O)cc1	2932264	KEVSRQDKHUSGRI-INIZCTEOSA-N	323.392	3.516	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1	2951043	VPDSEKQFVYTWDK-UHFFFAOYSA-N	313.353	3.513	0	50	DHAA	
CCCc1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)no1	3908985	STAKNTBCLFFFTI-UHFFFAOYSA-N	324.764	3.550	0	50	DHAA	
Cc1cccc(NC(=O)C(=S)N[C@@H](C)c2ccccc2)c1C	4825606	BIKLCMUWJBMUEE-AWEZNQCLSA-N	312.438	3.920	0	50	DHAA	
C[C@@H]1CN(Cc2c[nH]nc2-c2ccccc2)Cc2ccccc2O1	12150840	XPHCVXHGHXONMZ-OAHLLOKOSA-N	319.408	3.860	0	50	DHAA	
c1ccc(COc2ccc(OCCCn3ccnc3)cc2)cc1	16193069	GDOCZESOENPXFK-UHFFFAOYSA-N	308.381	3.931	0	50	DHAA	
CCCCOC(=O)OCNC(=O)Oc1ccc(Cl)cc1C	25663279	XFKSDMACCZNAOP-UHFFFAOYSA-N	315.753	3.648	0	50	DHAA	
O=c1[nH]c2cc(Br)ccc2cc1-c1ccccc1	32099764	JQOKLXJBTAVYDO-UHFFFAOYSA-N	300.155	3.958	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc(C3CC3)on2)on1	33269985	OAKFURDDIQJVAN-AWEZNQCLSA-N	315.373	3.641	0	50	DHAA	
C[C@H](Cc1ccc2c(c1)OCO2)c1nccn1Cc1ccco1	65458973	WMJNNBLACOEECC-CYBMUJFWSA-N	310.353	3.599	0	50	DHAA	
Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC[C@@H](O)C1	71745979	GTWQCCTXZOQICE-GOSISDBHSA-N	322.408	3.760	0	50	DHAA	
O=C(Nc1cccc(-c2ccccc2)c1)N1CCCC[C@H]1CO	95526928	LKGSGOPFEZLDJK-SFHVURJKSA-N	310.397	3.732	0	50	DHAA	
CCOc1ccc(C[C@@H]2C(=O)Nc3ccccc32)cc1OCC	96822485	MQPWLQURVITNPS-HNNXBMFYSA-N	311.381	3.762	0	50	DHAA	
c1cnc2c(-n3nc(C4CCOCC4)nc3C3CC3)cccc2c1	97681698	KATMXHZKLZEXKM-UHFFFAOYSA-N	320.396	3.587	0	50	DHAA	
Cn1c(CN[C@H]2CCC[C@@H]2c2ccccc2)nnc1C1CCC1	133668364	WRYWXIHDQRCXCU-SJORKVTESA-N	310.445	3.509	0	50	DHAA	
CC[C@H](C(=O)Nc1ccc(Br)nc1)c1ccccc1	134217453	XMGXSYNAQVGMNO-ZDUSSCGKSA-N	319.202	3.976	0	50	DHAA	
COc1ccc(CCCNc2ncnc3ccccc23)cc1OC	145165948	DGZLZOAQXWMQRI-UHFFFAOYSA-N	323.396	3.692	0	50	DHAA	
CC(C)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169817791	RSMNOOYPERURGE-UHFFFAOYSA-N	302.493	3.567	0	50	DHAA	
Nc1ccc(C(=O)N2CCCCC[C@H]2c2cccc(F)c2)cn1	220229865	OTGVKHPQOKQJPD-INIZCTEOSA-N	313.376	3.560	0	50	DHAA	
CCS[C@@H]1CCC[C@@H]1Nc1ccncc1Br	229549672	HPEAAZIHQAZVMS-NWDGAFQWSA-N	301.253	3.930	0	50	DHAA	
c1c2c(cc3c1OCCC[C@@H]3N[C@@H]1C[C@@H]3OCCC[C@@H]31)CCC2	251681189	IZUGWYUMQCGQKB-QEEHTWDDSA-N	313.441	3.546	0	50	DHAA	
CC(C)CC1(CNC(=O)c2cnc(O)c3ccccc23)CCC1	253536900	NXHKXSMSPJBALH-UHFFFAOYSA-N	312.413	3.887	0	50	DHAA	
Cc1cnn(C)c1CNc1ccc(-c2cn3c(n2)CCCC3)cc1	286750551	YSNOCIKIUHLVOJ-UHFFFAOYSA-N	321.428	3.540	0	50	DHAA	
COCC1(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)CCC1	299789017	ZOMCFOXSBIAIQO-IBGZPJMESA-N	323.436	3.903	0	50	DHAA	
CCc1nc(N[C@H](C)c2cncc(F)c2)c2ccsc2n1	359098025	MOLAGXSEWJGXKC-SECBINFHSA-N	302.378	3.961	0	50	DHAA	
COc1cnccc1[C@H](C)N[C@@H](C)c1ccc(C(F)F)nc1	657985465	SEMXVTFWDKZDHA-QWRGUYRKSA-N	307.344	3.835	0	50	DHAA	
CNc1cc(-c2noc([C@H]3CCO[C@@H](C)C3)n2)c2ccccc2n1	952876230	HKPQKNUQQWTRHV-RYUDHWBXSA-N	324.384	3.609	0	50	DHAA	
CN(c1noc(-c2ccccc2)n1)[C@@H](c1ccccn1)C1CC1	1529101672	KRGTUNGRJBJRRJ-MRXNPFEDSA-N	306.369	3.719	0	50	DHAA	
COCCC[C@H]1CCCCN1CCOc1ccc(C)cc1OC	1529191290	WCFIJNWUCMYOQI-QGZVFWFLSA-N	321.461	3.664	0	50	DHAA	
Cc1nc(NC(=O)C2CCC(F)CC2)sc1-c1ccccn1	1775988677	RGKRXDGVXOWFIG-UHFFFAOYSA-N	319.405	3.980	0	50	DHAA	
CC(C)[C@H]1CN(Cc2cscn2)C[C@@H](c2ccccc2)O1	1875241383	CBRXUKAGHDVZKS-SJORKVTESA-N	302.443	3.741	0	50	DHAA	
CCc1cc2c(S[C@H](C)c3n[nH]c(C)n3)ncnc2s1	1875266004	ZGKOJEPVUJUSPV-SSDOTTSWSA-N	305.432	3.534	0	50	DHAA	
COc1ccc([C@@H](C)CC(=O)OCc2ccc3n[nH]cc3c2)cc1	2325855364	UNWAGZCIQOEKRW-ZDUSSCGKSA-N	324.380	3.809	0	50	DHAA	
C[C@]1(Cc2ccccc2)CCCN1Cc1cccn2ccnc12	2325859301	UTAGFOCPLJDSTC-HXUWFJFHSA-N	305.425	3.932	0	50	DHAA	
O=c1oc(-c2ccccc2F)nc2sc3c(c12)CCCC3	349874	HDQZJWISFBAGPN-UHFFFAOYSA-N	301.342	3.934	0	50	DHAA	
CC(C)COC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1	476415	HWCOEPXPBKOBJD-MDZDMXLPSA-N	313.353	3.744	0	50	DHAA	
Cc1ccc(-c2nnc(N(C)C(=O)Cc3ccccc3)s2)cc1	548894	FBGLPTPAVNJSKT-UHFFFAOYSA-N	323.421	3.719	0	50	DHAA	
COc1ccc(C(=O)Nc2ccccc2F)cc1Br	858574	BKERAYFSFIWSCF-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
O=c1oc2ccccc2cc1-c1csc(-c2cccnc2)n1	2863955	SVPGCGCCNHVDJL-UHFFFAOYSA-N	306.346	3.979	0	50	DHAA	
CCN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O	4951983	PAUOXUWKRPHKNM-JXMROGBWSA-N	301.289	3.762	0	50	DHAA	
Cc1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2	5730184	JYEKLZXGJABOPI-UHFFFAOYSA-N	324.332	3.635	0	50	DHAA	biogenic
CC(=O)Nc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1	6726671	PFWKSPAUZUNAHJ-UHFFFAOYSA-N	305.284	3.567	0	50	DHAA	
COc1cccc(C(=O)N[C@@H](C)c2ccc(C)cc2C)c1OC	6742575	QVSRKHSOKBRHHW-AWEZNQCLSA-N	313.397	3.812	0	50	DHAA	
CCc1ccccc1NC(=O)Nc1c(O)c2ccccc2oc1=O	6743379	VPMROGURPWRQAE-UHFFFAOYSA-N	324.336	3.705	0	50	DHAA	
CC[C@H](C(=O)OC)n1ccc(-c2cccc(-c3ccncc3)c2)n1	19220473	GNFSNAIADCCELG-GOSISDBHSA-N	321.380	3.736	0	50	DHAA	
CCc1ncc(C(=O)N(Cc2sccc2C)[C@H](C)CC)cn1	55271785	QDISJEDKUJOJPW-CYBMUJFWSA-N	317.458	3.850	0	50	DHAA	
O=C(NC1CC1)c1cccc(-c2ccc(C(=O)O)c(Cl)c2)c1	65354768	SYJLBFOGPLSIKI-UHFFFAOYSA-N	315.756	3.597	0	50	DHAA	in-vitro
CCSc1nc(Cc2nc(Cc3ccccc3)n[nH]2)cs1	65410503	DQPHNVPGOMJYDX-UHFFFAOYSA-N	316.455	3.555	0	50	DHAA	
Cc1cccc(N2CCC(NCCC[C@@H]3CCOC3)CC2)c1C	67935084	ZVPUHDPWRIGIOF-GOSISDBHSA-N	316.489	3.679	0	50	DHAA	
CC(C)n1cncc1CN1CCO[C@@H](c2ccc(Cl)cc2)C1	71763862	GHCPHEZQAYUYSH-QGZVFWFLSA-N	319.836	3.691	0	50	DHAA	
CC(C)CC[C@@H](C)NC(=O)c1cccc(CCC(C)(C)O)c1	72409429	QFAYFAHSVIZVJX-OAHLLOKOSA-N	305.462	3.945	0	50	DHAA	
COc1cccc([C@@H]2CCCN2C(=O)CSCC2CC2)c1	77355390	GYOAYOWTDLPZLY-INIZCTEOSA-N	305.443	3.502	0	50	DHAA	
O=C(Nc1cccc(-c2ccccc2)c1)N1CCCC[C@@H]1CO	95526927	LKGSGOPFEZLDJK-GOSISDBHSA-N	310.397	3.732	0	50	DHAA	
Cc1cccc([C@@H]2CCCN(C(=O)Nc3cccnc3F)C2)c1	96148314	WILMBXYOCAHGKF-OAHLLOKOSA-N	313.376	3.941	0	50	DHAA	
C[C@H](c1ccon1)N(C)Cc1c(Cl)ccc(O)c1Cl	97797299	ZAHCJRCAGADAPU-MRVPVSSYSA-N	301.173	3.880	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(Br)o1)[C@H]1C[C@H]2CC[C@H]1C2	101709198	OSTCUPUZPHLOBB-VPOLOUISSA-N	312.207	3.597	0	50	DHAA	
Cc1cc(Cl)c(C(C)C)cc1OC(=O)C[C@H]1COC(=O)C1	131835292	GRDJPAABEABTJG-NSHDSACASA-N	310.777	3.630	0	50	DHAA	
CC1(C)CC[C@@H](NC(=O)NCc2nccs2)c2ccccc21	195062903	BXAKTYBIFRBZCA-CQSZACIVSA-N	315.442	3.755	0	50	DHAA	
Cc1cc(O)c(C(C)C)cc1NC(=O)c1conc1C1CC1	252494710	OCJISLQHWZVZAF-UHFFFAOYSA-N	300.358	3.942	0	50	DHAA	
Cc1cccc(CN[C@H]2CC[C@H](NC(=O)OC(C)(C)C)CC2)c1	255188217	IZTBYOBQQOPEHY-QAQDUYKDSA-N	318.461	3.921	0	50	DHAA	
CC[C@H](CN1CCC(OC[C@@H]2CCOC2)CC1)c1ccccc1	408514007	HUZNJIMUIFUYTB-QZTJIDSGSA-N	317.473	3.698	0	50	DHAA	
CCc1cnc(CNC(=O)c2ccc(OC(C)C)cc2Cl)o1	457719832	BSUBNCBEKNVMNB-UHFFFAOYSA-N	322.792	3.608	0	50	DHAA	
O=C(Nc1ccc(-c2ccon2)cc1)c1ccnn1C1CCCC1	886958046	IBCZKKPXORPKJP-UHFFFAOYSA-N	322.368	3.906	0	50	DHAA	
Cc1ccc2c(CC(=O)Nc3nccnc3C(C)C)coc2c1	906442991	JZPWHUCHDONEDR-UHFFFAOYSA-N	309.369	3.836	0	50	DHAA	
Cc1cccc(N2CCC(NCc3coc(C(C)C)n3)CC2)c1	952866401	AADFVNIRGXZBBN-UHFFFAOYSA-N	313.445	3.865	0	50	DHAA	
COCC1(CNC(=O)[C@@H](C)Sc2ccc(C)cc2)CCCC1	952965596	DVXGHOCHXOFVAZ-OAHLLOKOSA-N	321.486	3.799	0	50	DHAA	
CCOC(=O)c1cnc(CC)nc1Nc1ccc(SC)cc1	1306918285	OVWYNUHORFGPRP-UHFFFAOYSA-N	317.414	3.681	0	50	DHAA	
O=C(c1cc(-c2cnc3cc(F)ccc3c2)c[nH]1)N1CCCCC1	1940197484	ULFUJVDPLYRWFZ-UHFFFAOYSA-N	323.371	3.995	0	50	DHAA	
COc1ccc(CN(CC[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1	102357	OEFONZDTNCUOMA-MRXNPFEDSA-N	319.445	3.639	0	50	DHAA	biogenic
O=C(c1ccccc1)c1cc(F)c(N2CCOCC2)cc1Cl	264165	JWVGZWYRHFEXPI-UHFFFAOYSA-N	319.763	3.547	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2c(Cl)cccc2Cl)C[C@@H](C)O1	396842	WVINRQGIOTWOHB-DTORHVGOSA-N	303.189	3.635	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(-c2cccc(Cl)c2)on1	425652	SMGWJVXTEBOAMY-UHFFFAOYSA-N	312.756	3.925	0	50	DHAA	aggregator
Brc1cccc(-c2nc(-c3cccnc3)no2)c1	447931	GWAJPCSPGNVNOC-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2Cl)c1	451204	LTLAVLDTCQUBFZ-LLVKDONJSA-N	319.788	3.848	0	50	DHAA	
COC(=O)c1ccc(Cl)c(NC(=O)CCc2ccccc2)c1	609546	HCEDRSVSPNBTHY-UHFFFAOYSA-N	317.772	3.698	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1cccc(C(=O)O)c1C	614029	GPCFEOSODFNFNZ-UHFFFAOYSA-N	319.744	3.608	0	50	DHAA	
CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21	1022020	VPAYQWRBBOGGPY-UHFFFAOYSA-N	319.191	3.807	0	50	DHAA	in-vitro
CC(C)NC(=O)N1CCC(c2nc3ccccc3s2)CC1	1402729	CSBMRJPMRGRMIL-UHFFFAOYSA-N	303.431	3.594	0	50	DHAA	
COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1	2811181	QCSSMAGAIAZNSP-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1	2871808	PBFXTFALATZQCG-UHFFFAOYSA-N	321.452	3.792	0	50	DHAA	
CCCOc1cccc(C(=O)Nc2ccc(C(=O)OC)cc2)c1	2996403	KTALLGALXUZNAQ-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
O=C(O)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O	4826027	QCVATNBALPIHCP-UHFFFAOYSA-N	314.724	3.735	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)CCc2ccccc2F)cc1	4841636	XWZIIRQZFCAVSK-UHFFFAOYSA-N	315.344	3.574	0	50	DHAA	
CCOCCOc1ccccc1NC(=O)NC1CCCCC1	10506632	CRLMXOLQRPEKTF-UHFFFAOYSA-N	306.406	3.556	0	50	DHAA	
Cc1cnc(NC(=O)c2ccc(Br)s2)s1	13329783	JLGQGQVYYZWELB-UHFFFAOYSA-N	303.206	3.528	0	50	DHAA	
O=S(=O)(Cc1c(Cl)cccc1Cl)NC1CCCCC1	13682468	DWRAONGFBZSCNV-UHFFFAOYSA-N	322.257	3.746	0	50	DHAA	
Cc1ccc(C)c(NC(=O)Cc2noc(-c3cccs3)n2)c1	16577191	FZZBNDZQQFDOLT-UHFFFAOYSA-N	313.382	3.596	0	50	DHAA	
COc1cccc2ccn(CC(=O)N[C@H](C)c3ccccc3)c12	32087425	OXGRNGFFEFAQDE-CQSZACIVSA-N	308.381	3.527	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Cc2ccc(F)cc2Cl)on1	33269764	HNYYJCZKLDSDTD-CQSZACIVSA-N	322.767	3.682	0	50	DHAA	
Cc1nc(C(=O)NCCCSCc2ccccc2F)cs1	96130358	GNSMEDOIYAWMTK-UHFFFAOYSA-N	324.446	3.644	0	50	DHAA	
CC(C)c1ccccc1NC(=O)N(C[C@H]1CCOC1)C1CC1	122942558	SWWSOKRWYBHVIH-CQSZACIVSA-N	302.418	3.843	0	50	DHAA	
Cc1ccc(-c2cncc(C(=O)N[C@@H]3CCOC(C)(C)C3)c2)cc1	155582982	HTIJYBWNQFBLCA-GOSISDBHSA-N	324.424	3.744	0	50	DHAA	
Cc1oc2ccccc2c1CNc1nnc(-c2ccncc2)o1	170080493	TYPYVPTWKSTSGB-UHFFFAOYSA-N	306.325	3.798	0	50	DHAA	
CC[C@H](C)n1ncc(C(=O)Nc2ccc3c[nH]nc3c2)c1C1CC1	179463313	VJBYEZILCWAKKS-NSHDSACASA-N	323.400	3.860	0	50	DHAA	
O=C(Nc1cnns1)N1CCC[C@@H]1CCC1CCCCC1	192352394	HVAKEFKBEDYKNX-CYBMUJFWSA-N	308.451	3.895	0	50	DHAA	
O=C(Cc1cccc(O)c1)Nc1ccc(N2C[C@H]3CC[C@H]2C3)cc1	225359811	HNQDRAIWWYUEEF-YJBOKZPZSA-N	322.408	3.562	0	50	DHAA	
C[C@H](NC(=O)N1CCC[C@@H](C(F)(F)F)C1)[C@@H]1C[C@H]2CC[C@H]1C2	241965612	UUIVMXHCTVZZHI-YHQUGGNUSA-N	318.383	3.795	0	50	DHAA	
CCCn1cc(C(=O)N2CCc3ccc(F)cc3[C@@H]2C)c(C)n1	952966766	WQFSJKOOICIAAT-ZDUSSCGKSA-N	315.392	3.500	0	50	DHAA	
N[C@H](c1nc(-c2ccco2)nn1-c1cccnc1)C1CCCCC1	952991462	SDBVWXKMVZGYAY-INIZCTEOSA-N	323.400	3.502	0	50	DHAA	
c1ccc(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)nc1	1857711338	UQBHKIYZNZSKAN-FUHWJXTLSA-N	310.445	3.600	0	50	DHAA	
Cc1cc2[nH]c(C(=O)N3CCc4cccc(F)c43)cc2s1	1875340419	AMLUFZPVRQKGRZ-UHFFFAOYSA-N	300.358	3.880	0	50	DHAA	
c1ccc(-c2cnnc(N3CCOC(C4CC4)(C4CC4)C3)c2)cc1	1875392682	OFHVWRKTSXVRAT-UHFFFAOYSA-N	321.424	3.539	0	50	DHAA	
Cc1ccncc1/C=C/c1nc([C@H]2CCS[C@@H](C)C2)no1	2325783700	VMMLETWJFJODNN-GFSGRHGLSA-N	301.415	3.943	0	50	DHAA	
OC1(c2nccn2Cc2ccccc2-c2ccccc2)CCC1	2325797442	YALOYWACDQMZRQ-UHFFFAOYSA-N	304.393	3.970	0	50	DHAA	
O=C(O)c1ccc(CSc2nccn2Cc2ccccc2)cc1	135741	WYBXRRLOUWFKRI-UHFFFAOYSA-N	324.405	3.922	0	50	DHAA	
C[C@H](Cc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1	212343	SELAEFIBKVXVGK-OAHLLOKOSA-N	316.395	3.718	0	50	DHAA	
COc1ccc(C=O)c(Br)c1OCc1ccccc1	3124372	WYPLBZRAXZYRIN-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccccc2Cl)[C@H](C(=O)O)C1	6699395	KJLDHYBSPPDMKK-VXGBXAGGSA-N	307.777	3.726	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1	6702324	HEEVGNHZEMBVHL-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
CCOc1c(CNc2cccc(C(=O)O)c2C)cccc1OC	14988402	MSPWKEVKXRBTNQ-UHFFFAOYSA-N	315.369	3.713	0	50	DHAA	
CCc1cn[nH]c1[C@H]1CCCN(Cc2ccc(F)cc2F)C1	19840803	APRPPOUSWLSZJH-AWEZNQCLSA-N	305.372	3.630	0	50	DHAA	
CC[C@@H](C)[C@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O	20867187	SONPWMQDVBHGCJ-IUODEOHRSA-N	313.401	3.936	0	50	DHAA	
COc1cc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1C	22135323	PZIZQPNXTVMESX-UHFFFAOYSA-N	300.383	3.585	0	50	DHAA	
CO[C@H]1C(C)=C(c2ccccc2F)C(=O)N1Cc1ccccc1	22171059	YQRMSFXWRCCGEW-IBGZPJMESA-N	311.356	3.614	0	50	DHAA	
O=C(O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1	32920035	FZQRLJNZWCCTIA-UHFFFAOYSA-N	309.300	3.725	0	50	DHAA	
CCCN(C(=O)OC(C)(C)C)c1ccc(Br)cn1	65337585	VZDUUOKOSIHTEL-UHFFFAOYSA-N	315.211	3.996	0	50	DHAA	in-vitro
CCOc1ccc(-c2c[nH]c(-c3ccccc3OCCO)n2)cc1	65459831	MTOGSFQUBUAYJA-UHFFFAOYSA-N	324.380	3.514	0	50	DHAA	
Cc1ccccc1SC1CCN(Cc2cnn(C)c2C)CC1	72418780	CSYATBDFYYONKX-UHFFFAOYSA-N	315.486	3.794	0	50	DHAA	
O=C(c1ccnc(-c2ccc(F)c(Cl)c2)c1)N1CCCC1	96138282	VBOCUQBYJBVXRK-UHFFFAOYSA-N	304.752	3.777	0	50	DHAA	
COc1cc(NC(=O)N2CCC(F)(F)CC2)c2ncccc2c1	96139320	HLNJGAAYILUUNU-UHFFFAOYSA-N	321.327	3.506	0	50	DHAA	
Cc1ccc(N2C(=O)[C@H]3CC(c4ccccc4)=CC[C@H]3C2=O)cc1	101196992	NNCYCDZDGMSCJR-MOPGFXCFSA-N	317.388	3.978	0	50	DHAA	
Cc1cc(C)nc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1	152890166	WQXGPBZAAYIXAK-UHFFFAOYSA-N	320.396	3.753	0	50	DHAA	
C[C@@H](Nc1cccc(C(=O)N(C)c2ccccc2)c1)[C@@H]1CCOC1	192699251	RQFZZPGSOQFQEH-NVXWUHKLSA-N	324.424	3.800	0	50	DHAA	
CCOc1ccc(C(=O)N2CCCC[C@H]2c2nccs2)o1	223138484	RREABDBTVWHWCV-NSHDSACASA-N	306.387	3.502	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)CCc2ccc(F)cc2)c(C)s1	223404066	RQXQLRUVNPBKEU-SNVBAGLBSA-N	306.406	3.709	0	50	DHAA	
Oc1nc2ccccc2cc1CN[C@@H]1CCOc2ccccc21	238167872	UVUGXSFBHDXKJZ-QGZVFWFLSA-N	306.365	3.554	0	50	DHAA	
COc1cc([C@H](C)N[C@@H](C)[C@H]2CCCO2)ccc1OC(F)F	246836393	BYZNMDOTPVDFBT-GMXVVIOVSA-N	315.360	3.515	0	50	DHAA	
Cc1nc(CN2CCC[C@@H](C(=O)c3cccs3)C2)cs1	252479807	BMZMPNQZDUWTNZ-GFCCVEGCSA-N	306.456	3.608	0	50	DHAA	
C[C@]1(c2nc(Cc3cccc(C(F)(F)F)c3)no2)CCCO1	273837001	WXLVGUOFGFCRRW-CQSZACIVSA-N	312.291	3.705	0	50	DHAA	
CC(C)c1ccc(CNC(=O)c2ncoc2[C@@H]2CCCO2)cc1	359413014	OUKLWWVLLKZNGL-HNNXBMFYSA-N	314.385	3.580	0	50	DHAA	
CCc1sc2ncnc(Cl)c2c1I	685939173	MOUNVTUFUIBMMH-UHFFFAOYSA-N	324.574	3.512	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)N[C@@H]2CCc3ccccc32)c1	952863823	WTYUHJCVEHBSTL-GOSISDBHSA-N	322.408	3.698	0	50	DHAA	
O=C(c1cccnc1-c1cc(F)cc2cccnc12)N1CCCC1	1506423335	HPFSANVYRGKYIM-UHFFFAOYSA-N	321.355	3.672	0	50	DHAA	
CC(=O)c1cnc(NCc2csc3c2CCCC3)nc1C	1772705189	QYVNIVBZUPWPIK-UHFFFAOYSA-N	301.415	3.540	0	50	DHAA	
Cc1ccc(NC(=O)CN2CCC[C@@H](c3ccncc3)CC2)cc1	1875281715	RKWCDMFXRKVBCT-QGZVFWFLSA-N	323.440	3.598	0	50	DHAA	
O=C(NCc1ccco1)C1c2ccccc2Oc2ccccc21	182634	WUVVBFXXIYVICI-UHFFFAOYSA-N	305.333	3.834	0	50	DHAA	aggregator
Clc1ccc(Cn2nnc(-c3ccccc3)n2)c(Cl)c1	289544	HACRETJMEYQVIK-UHFFFAOYSA-N	305.168	3.695	0	50	DHAA	
COc1ccc(Cl)cc1-c1nnc(S)n1-c1ccccc1	354292	CZZOAQXLDWWTKK-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)Nc3nncs3)sc2c1	442456	BRIABJPDPDTQLO-UHFFFAOYSA-N	309.803	3.967	0	50	DHAA	
O=C(Nc1ccccc1N1CCCCC1)C(Cl)(Cl)Cl	464246	JJEZKYLMYXKLSG-UHFFFAOYSA-N	321.635	3.986	0	50	DHAA	
COc1ccc2c(c1)CCC1=C2NC(=S)N[C@H]1c1ccccc1	758923	WUNLMWPAPGZYOM-KRWDZBQOSA-N	322.433	3.572	0	50	DHAA	
Cc1cccc(N2C(=O)S[C@@H](Nc3ccccc3C)C2=O)c1	975300	KNJQCGKYGZXTDA-OAHLLOKOSA-N	312.394	3.941	0	50	DHAA	
Cc1ccc2c(C(=O)O)cc(-c3ccc4c(c3)OCO4)nc2c1C	1459173	MTVZSKHKRBBXDQ-UHFFFAOYSA-N	321.332	3.946	0	50	DHAA	
CCCOC(=O)c1c(NC(=O)OC)sc2c1CC[C@@H](C)C2	2794892	MRMSVUWWBFPMLA-SECBINFHSA-N	311.403	3.618	0	50	DHAA	
O=C(NC12CC3CC(CC(C3)C1)C2)OCCNc1ccccc1	3880626	PEALDHFPXHQDSS-UHFFFAOYSA-N	314.429	3.794	0	50	DHAA	
CN(CCOC(=O)c1ccc(Cl)cc1)Cc1ccccc1	4755671	QYDJSNQJXABCPU-UHFFFAOYSA-N	303.789	3.629	0	50	DHAA	
O=C(O)CCC(=O)n1c(/C=C/c2ccccc2)nc2ccccc21	5062120	KLFQWNMMRZSURD-ZHACJKMWSA-N	320.348	3.712	0	50	DHAA	
Cc1c(C)n(Cc2ccco2)c2ncnc(NCc3ccco3)c12	6661862	SJCROYJGSWGOCL-UHFFFAOYSA-N	322.368	3.895	0	50	DHAA	
O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Br	6700494	UPKYAWKIJHXNQA-UHFFFAOYSA-N	316.158	3.578	0	50	DHAA	
O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccco1	7912559	BJFURHUPGYCLCE-UHFFFAOYSA-N	312.369	3.548	0	50	DHAA	
O=C(Nc1ccccc1OCc1ccccc1)c1ccncc1	8905865	NDJRHTSKABZVGI-UHFFFAOYSA-N	304.349	3.913	0	50	DHAA	
Cc1ccc(COc2ccccc2CNCC2CCNCC2)cc1	10434744	WUHYHAKZHZWHCH-UHFFFAOYSA-N	324.468	3.663	0	50	DHAA	
CC[C@@H](C)[C@H](c1nc(C2CC2)no1)N1Cc2ccccc2C1=O	20386236	QRRFDJUFHASVSF-IAQYHMDHSA-N	311.385	3.690	0	50	DHAA	
Clc1ccc(OC2CCN(Cc3ccccn3)CC2)cc1	72144982	MMWCZXWNQUKPEP-UHFFFAOYSA-N	302.805	3.778	0	50	DHAA	
CCCc1ccc2oc(-c3nc(CCOC)no3)c(C)c2c1	77506119	RPFOTYCCTKCMCZ-UHFFFAOYSA-N	300.358	3.933	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(CCC(N)=O)cc1C(C)C	82092117	IPAHIXXRXKZWEM-UHFFFAOYSA-N	324.424	3.789	0	50	DHAA	
Cc1nc(NCc2coc(-c3ccccc3)n2)c2cccnc2n1	95385866	DJAAJTCLRVTOTL-UHFFFAOYSA-N	317.352	3.600	0	50	DHAA	
CCc1ccc(CN2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)nc1	95391669	JTCZJZZZUUKYGV-GOSISDBHSA-N	324.424	3.722	0	50	DHAA	
COc1ccccc1OC1CN(c2nccc3ccccc23)C1	96153629	KMVOGFAYERKVON-UHFFFAOYSA-N	306.365	3.511	0	50	DHAA	
c1cncc(-c2cccc(CN3CC[C@@H]4OCCC[C@H]4C3)c2)c1	110701892	FWHWKMMKKANTJE-PMACEKPBSA-N	308.425	3.750	0	50	DHAA	
CC(C)Oc1ccc(CN[C@@H](C)c2ccc(F)c(F)c2)cn1	112529497	LWGLHSGFUYMVNF-LBPRGKRZSA-N	306.356	3.998	0	50	DHAA	
CN(C(=O)NCc1cn2ccsc2n1)C1CCCCCCC1	170606296	BMLZFHNGATUMFL-UHFFFAOYSA-N	320.462	3.650	0	50	DHAA	
CC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1	205919220	BOZLRFYXXQKMDG-UHFFFAOYSA-N	318.461	3.813	0	50	DHAA	in-vitro
CC(C)c1cc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)nn1C	242273727	YFKYDXCBLVQIDV-ZBFHGGJFSA-N	303.450	3.728	0	50	DHAA	
Cc1cc(C)n(Cc2cccc(-c3noc(C(F)F)n3)c2)n1	253432356	YAYDFKQBFAXDRE-UHFFFAOYSA-N	304.300	3.536	0	50	DHAA	
CO[C@H](c1noc(C2(O)CCCCC2)n1)c1ccccc1Cl	275869397	YQVZSPGAWNQERK-ZDUSSCGKSA-N	322.792	3.611	0	50	DHAA	
Cc1c(C(=O)N2CCCC[C@@H]2c2cccc(F)c2)ccn1C	299761814	ZEODLSSMQQDPTI-QGZVFWFLSA-N	300.377	3.840	0	50	DHAA	
Cc1ccc(OC2CCN(c3ccnc4ccncc34)CC2)cc1	357530891	NJTDRBSATHJMCM-UHFFFAOYSA-N	319.408	3.986	0	50	DHAA	
O=C(Nc1cncc(F)c1)N1CCC[C@H]1c1ccc(F)cc1F	455386865	IFJXGABZRRHLLW-HNNXBMFYSA-N	321.302	3.868	0	50	DHAA	
CCN(CC(F)(F)F)C(=O)N[C@H](CC(C)C)c1cccnc1	534657512	KGGHRIGBBYAOTO-CYBMUJFWSA-N	317.355	3.763	0	50	DHAA	
CC(C)=CCC[C@H](C)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	821236165	RFDBGIKGUAFBGS-KSZLIROESA-N	314.473	3.650	0	50	DHAA	
COc1ccc2ccc(N3CC4(CCOCC4)C[C@@H]3C)nc2c1	894360611	VNXSMKRHEAXDPO-AWEZNQCLSA-N	312.413	3.639	0	50	DHAA	
O=C1c2ccsc2CC[C@H]1CC(=O)N1CCCC2(CC1)CC2	899147158	CDBBCYOVXYADGA-ZDUSSCGKSA-N	317.454	3.676	0	50	DHAA	
Cc1cccc(N2CCC(NCc3ccnc(C(C)C)n3)CC2)c1	952969143	IACXSUMVJPIVKI-UHFFFAOYSA-N	324.472	3.667	0	50	DHAA	
O=C(O)C1[C@@H]2CC(NCc3cccc(-c4ccccc4)c3)C[C@@H]12	1875326739	TVRYCOWIQKXDKY-QGLXBCBXSA-N	307.393	3.552	0	50	DHAA	
CN(C(=O)C1CCC(C(C)(C)C)CC1)[C@H]1CCN(CC2CC2)C1	1875334762	DBNRQYKGLGCICD-ABHNRTSZSA-N	320.521	3.782	0	50	DHAA	
C=CC(=O)N(Cc1cccc2ccoc12)C1CCSCC1	1875382095	QQAZMJGYJOKSCQ-UHFFFAOYSA-N	301.411	3.843	0	50	DHAA	
c1ccc2c(c1)CCC[C@@H]2NCCn1cc(-c2ccoc2)cn1	2325857391	ZXRKEWXXWXHGJL-IBGZPJMESA-N	307.397	3.810	0	50	DHAA	
FC(F)(F)OC1CCN(Cc2ccnc3ccccc23)CC1	2356155263	DTJLTOAYSPFDEY-UHFFFAOYSA-N	310.319	3.736	0	50	DHAA	
O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)o1	303692	GFEKIYDIDOQAOJ-UHFFFAOYSA-N	324.218	3.597	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)C(Cl)(Cl)Cl	450112	PYTDPHFRHFGRPB-UHFFFAOYSA-N	302.972	3.657	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccncc1	451964	ZRZGASMMCLWOIH-SECBINFHSA-N	311.168	3.794	0	50	DHAA	
Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)cc1Cl	609173	CTNGSRLNFDOOAO-QWRGUYRKSA-N	315.866	3.623	0	50	DHAA	
CCn1cc(CNC(=O)c2sc3ccccc3c2Cl)cn1	2766995	AVILLENRNLSFKD-UHFFFAOYSA-N	319.817	3.701	0	50	DHAA	
COc1ccccc1OCCCOc1c(OC)cccc1OC	2985433	UMSNXOHOFDCQIX-UHFFFAOYSA-N	318.369	3.560	0	50	DHAA	
COc1cc(C(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC	3960315	VSIRTKYFYKKCPF-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
CCn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21	4033481	KIYHVCRWRSCTLI-MRXNPFEDSA-N	319.408	3.572	0	50	DHAA	
Cc1cc(C)c(OCC(=O)Nc2ccc(Cl)cn2)cc1C	4512102	AHGNVQAJMRHDCQ-UHFFFAOYSA-N	304.777	3.678	0	50	DHAA	
O=C(Nc1ccc(F)c(Cl)c1)c1cnc2ccccc2n1	4744931	ZPXLUFHTIWDOPX-UHFFFAOYSA-N	301.708	3.675	0	50	DHAA	
CCCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccco1	4829010	CZSONDMLXXHHQT-UHFFFAOYSA-N	324.384	3.899	0	50	DHAA	
COc1cc(CNc2ccc(C)c(C)c2)cc(OC)c1OC	6549396	RZQZRHMSAFNHBO-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
Cc1csc(NC(=O)[C@H](C)Nc2ccc(F)c(Cl)c2)n1	8392105	KHUZVXLWMXNIMP-QMMMGPOBSA-N	313.785	3.683	0	50	DHAA	
Cc1oc(-c2ccoc2)nc1CN(CC1CC1)C[C@H]1CCCO1	12208086	RVOGEOUIPAOAJK-MRXNPFEDSA-N	316.401	3.634	0	50	DHAA	
Cc1ccc(CN[C@H]2CCCN(Cc3ccccc3F)C2)s1	19642757	VEEYFFKSOWUCFH-INIZCTEOSA-N	318.461	3.950	0	50	DHAA	
c1ccc(-c2cccc(N3CCC(N4CCOCC4)CC3)c2)cc1	23431384	QOMHXXMOYFXTSS-UHFFFAOYSA-N	322.452	3.655	0	50	DHAA	
CCCN(Cc1ccc(SC)cc1)Cc1cc(C)nn1C	55119992	DXFQCJGAVPUZBO-UHFFFAOYSA-N	303.475	3.863	0	50	DHAA	
Cc1cccc(CN(C(=O)c2ccc3cccnc3n2)C(C)C)c1	55340809	OYNQEYZZFBGKST-UHFFFAOYSA-N	319.408	3.989	0	50	DHAA	
CSCCc1c(-c2ccccc2)ncn1CC1CCOCC1	65525742	LUZMRJSXFMIYFM-UHFFFAOYSA-N	316.470	3.882	0	50	DHAA	
C[C@@H](Cc1cn(Cc2c(F)cccc2F)nn1)c1ccccc1	67790640	FRPDVAIQABTUQF-ZDUSSCGKSA-N	313.351	3.951	0	50	DHAA	
COCC1(C(=O)N[C@@H](C)c2ccccc2C(F)(F)F)CCC1	97757865	GZMXNSVFGBZFPE-NSHDSACASA-N	315.335	3.699	0	50	DHAA	
Oc1ccc2cc(CN3CCC[C@H](CN4CCCC4)C3)ccc2c1	97785519	YROUJKKLHYWXNS-GOSISDBHSA-N	324.468	3.853	0	50	DHAA	
CN=[S@](=O)(C[C@@]1(O)C[C@@H]2[C@@H](C)CC[C@@H]2[C@H]1C)c1ccccc1	101143994	JTHKOQBFXFUGEP-OFPAILGUSA-N	321.486	3.577	0	50	DHAA	
Fc1ccc2oc(CNc3cnn(-c4ccccn4)c3)cc2c1	124677895	UPXGOCLXBFGHQW-UHFFFAOYSA-N	308.316	3.765	0	50	DHAA	
Cc1noc(C)c1C[C@@H](C)NC(=O)[C@H]1CCCc2sccc21	124711251	UDRYRGBVXJMSOR-YGRLFVJLSA-N	318.442	3.520	0	50	DHAA	
Cc1ccccc1-c1nnc(SCCc2cccnc2)n1C	134302794	FLRHEKQZRZTVNW-UHFFFAOYSA-N	310.426	3.520	0	50	DHAA	
Cc1nsc(NC(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)n1	208452639	BOOQUWGBSFTIKD-KGLIPLIRSA-N	316.430	3.694	0	50	DHAA	
CN(Cc1cc(C2CC2)n[nH]1)Cc1ccc([C@H]2CCCCO2)o1	215368529	KRQHESNTNUULSW-QGZVFWFLSA-N	315.417	3.754	0	50	DHAA	
CSc1ccccc1C(=O)N1CCC[C@H]1c1nccs1	221395881	JJCYPEJNYKAHOR-LBPRGKRZSA-N	304.440	3.842	0	50	DHAA	
O=C(NCc1nc(-c2ccc(F)cc2)cs1)[C@H]1CC12CCC2	222831478	VKUWMYUILXYDBK-CYBMUJFWSA-N	316.401	3.756	0	50	DHAA	
O=C(CCC1CCNCC1)Nc1cccc(OC2CCCC2)c1	237974176	CEVODEGAXKSUEK-UHFFFAOYSA-N	316.445	3.726	0	50	DHAA	
COc1ccc(Br)c(Br)c1Cl	261493484	BYYJXZUXJIZPOW-UHFFFAOYSA-N	300.377	3.874	0	50	DHAA	
Fc1cc(Br)c(S)c(Br)c1F	263624269	OVZZNEPKOBZMKE-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
CSCCCNC(=O)c1cccc(-c2nc(C)c(C)s2)c1	299794084	JVCNRUFRRZXUEB-UHFFFAOYSA-N	320.483	3.910	0	50	DHAA	
CCOC[C@H]1CCCCN1C(=O)C[C@@H](C)c1ccccc1OC	408520081	CBLUTAXUAINVRX-HZPDHXFCSA-N	319.445	3.606	0	50	DHAA	
O=C(CN1CCCCCC1)N(Cc1ccccc1)C1CCCC1	952864859	MXHGZZPUXFCRTC-UHFFFAOYSA-N	314.473	3.834	0	50	DHAA	
O=C(NC1CCC(c2ccccc2)CC1)c1ccc(F)c(O)c1	1141344408	XXRKNAFEVPFWLK-UHFFFAOYSA-N	313.372	3.988	0	50	DHAA	
CC(=O)Nc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1	1384259793	PYCTUCLCTVWILY-UHFFFAOYSA-N	300.745	3.812	0	50	DHAA	
CCc1nc(C)c(C(=O)Nc2c(C)c(-c3ccccc3)nn2C)o1	1506427817	SWDTVALAYMPMFU-UHFFFAOYSA-N	324.384	3.507	0	50	DHAA	
C[C@@H](C=C1CCCCC1)N[C@@H](c1nccn1C)C1CCOCC1	1615057332	SBXNFNVBZRYQLS-MAUKXSAKSA-N	317.477	3.756	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3ccc4ccccc4c3)C[C@@H]21	1704299355	ORDNORWOFSEZPN-SVFBPWRDSA-N	323.436	3.853	0	50	DHAA	
c1cn(CC[C@@H]2CCCN3CCCC[C@H]23)c(-c2cnsc2)n1	1857677697	MWYUEILLPYMGPJ-GOEBONIOSA-N	316.474	3.661	0	50	DHAA	
Cc1nc([C@@]2(c3cccs3)CC2(C)C)n(-c2ccccn2)n1	1857677853	OXTJIHQTUCYSPJ-KRWDZBQOSA-N	310.426	3.748	0	50	DHAA	
C1=C(c2nccn2CC[C@@H]2CCCOC2)COc2ccccc21	1857697825	NTBGIWXGCOSHPT-HNNXBMFYSA-N	310.397	3.633	0	50	DHAA	
CCCC[C@@H]1CN(CCOCc2ccccc2)C[C@H](C2CC2)O1	1857724269	SGEVURKOBWIXFV-WOJBJXKFSA-N	317.473	3.873	0	50	DHAA	
C=CC(=O)N(Cc1ccc2c(c1)CCC2)C1CCSCC1	1875381963	MKPOABMVUSQJHQ-UHFFFAOYSA-N	301.455	3.586	0	50	DHAA	
Cc1cccc(C)c1CN[C@H](C)c1ccc(-n2ccnc2)nc1	2325788477	ITFQNHQOFFUTDM-MRXNPFEDSA-N	306.413	3.735	0	50	DHAA	
FC(F)(F)c1csc(CSc2ncnc3[nH]cnc23)c1	2325874933	BOZDHMFAURLVLT-UHFFFAOYSA-N	316.333	3.726	0	50	DHAA	
O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(Cl)cc1	288017	JVAOJKDNOFJAQN-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
CC(=O)Oc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1	367712	URLKNOMXARPUAX-UHFFFAOYSA-N	323.270	3.883	0	50	DHAA	
O=C(Nc1ccc(F)cc1)N[C@@H]1NC(c2ccccc2)=CS1	399260	ZRDGMUUXDKGALQ-INIZCTEOSA-N	315.373	3.566	0	50	DHAA	
Cc1cc(C)nc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c1	473934	HTSOYOLKJQGFBN-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
CC(C)=CCC/C(C)=C/CC/C(C)=C/[C@@H](O)P(=O)(O)O	2047279	MONZTFSZTWQCKH-QUTAHVQPSA-N	302.351	3.902	0	50	DHAA	in-vitro
Cc1ccc2nc(-c3ccc(Br)cc3)c(CN)n2c1	2510966	HCJXWELLBLYABJ-UHFFFAOYSA-N	316.202	3.531	0	50	DHAA	
COC(=O)c1cn(C(=O)/C=C/c2ccccc2)c2ccccc12	4304041	SDNFKNWJSOLQIR-VAWYXSNFSA-N	305.333	3.782	0	50	DHAA	
O=C(NCc1ccccc1)c1ccc(NC(=O)C2CCCC2)cc1	4727656	HJRRHYALPFCVHT-UHFFFAOYSA-N	322.408	3.745	0	50	DHAA	
COc1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1OC	4828022	IDBNKLNCVZZZCQ-CSKARUKUSA-N	324.336	3.630	0	50	DHAA	biogenic
Cc1c(Cl)cccc1NC(=O)NC1CCN(C(C)C)CC1	6698403	QAOHJCSYKMLOCP-UHFFFAOYSA-N	309.841	3.643	0	50	DHAA	
COc1ccc2[nH]cc(CCNC(=O)Nc3cccc(C)c3)c2c1	9875944	ZKUPGOOLYQJILK-UHFFFAOYSA-N	323.396	3.849	0	50	DHAA	
COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)cc1F	14270774	SGHYJMISXQKDGI-SNVBAGLBSA-N	307.752	3.979	0	50	DHAA	
OCc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)o1	22341189	NIZRUKGHZLWURA-UHFFFAOYSA-N	320.392	3.797	0	50	DHAA	
Cc1nc(NC(=O)c2snnc2-c2ccccc2)sc1C	36366408	WWQIGJNRIMCSED-UHFFFAOYSA-N	316.411	3.531	0	50	DHAA	
O=C(O)c1cc(Br)cc(OCc2ccccc2)c1	65337036	GFROXMGZVLABNJ-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	in-vitro
COc1ccccc1NC(=O)CCN[C@H]1CCCC(C)(C)C1	67784874	QBLJBHNHQWIRQP-AWEZNQCLSA-N	304.434	3.582	0	50	DHAA	
C[C@H](Cc1cn(Cc2c(F)cccc2F)nn1)c1ccccc1	67790641	FRPDVAIQABTUQF-CYBMUJFWSA-N	313.351	3.951	0	50	DHAA	
Cc1nc(CN)cc(N(C)[C@H](C)c2cccc3ccccc23)n1	67805611	VEQIGEKBQLVHII-CYBMUJFWSA-N	306.413	3.594	0	50	DHAA	
Cc1c[nH]c(CN(C)C(=O)c2cc(Cl)c(C)c(Cl)c2)n1	91934525	ZIZADDKIKYXQAN-UHFFFAOYSA-N	312.200	3.606	0	50	DHAA	
Cc1cscc1NC(=O)N1CCC[C@@H]1c1noc(C(C)C)n1	123735405	XTFXNNDKPUZVBU-GFCCVEGCSA-N	320.418	3.932	0	50	DHAA	
CNC(=O)CCCC(=O)Nc1cccc(-c2sccc2C)c1	133971927	PRPCBDMKHPTZLF-UHFFFAOYSA-N	316.426	3.578	0	50	DHAA	
Cc1ocnc1C(=O)NC1(c2cccc(Cl)c2)CCCC1	152675787	IFAATARULJVBAZ-UHFFFAOYSA-N	304.777	3.836	0	50	DHAA	
CO[C@@H](C)c1cccc(NC(=O)c2coc(C3CCC3)n2)c1	194262941	MUEFJVDTTMSNTP-NSHDSACASA-N	300.358	3.902	0	50	DHAA	
Cc1cc2c(cc1CN1CCCC[C@@H]1c1nccs1)OCO2	216502919	YGLUOHXVLIMTKW-CQSZACIVSA-N	316.426	3.907	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)c1ccc2ccccc2c1O	219212982	BXUVGNKQWLZHTK-HNNXBMFYSA-N	313.397	3.577	0	50	DHAA	
C[C@H](N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccc(-n2cncn2)cc1	249699573	WVIRFXFANRWNAC-ADCKOUEASA-N	322.456	3.743	0	50	DHAA	
CCN(C(=O)c1ccc2c(c1)CCO2)c1ccc2[nH]ccc2c1	252487880	IDDXBUBFKGRNBI-UHFFFAOYSA-N	306.365	3.770	0	50	DHAA	
C[C@H](CO)N(Cc1ccc(F)cc1C(F)(F)F)CC1CCC1	252491780	LSZHZWFFOYNHHW-LLVKDONJSA-N	319.342	3.827	0	50	DHAA	
COCC[C@@H](NCc1cc[nH]n1)c1ccc(Cl)c(Cl)c1	283821165	CVGZXUQONDRYRF-CQSZACIVSA-N	314.216	3.584	0	50	DHAA	
CC1(C)C[C@@H](O)CCN(Cc2ccccc2C(F)(F)F)C1	395308527	FTFDOXAPVCGOQY-ZDUSSCGKSA-N	301.352	3.688	0	50	DHAA	
Cc1nnc(-c2ccccc2C(=O)N(C(C)C)C(C)C)s1	426734533	QOOUHSVZIMWBRU-UHFFFAOYSA-N	303.431	3.773	0	50	DHAA	
O=C(Nc1n[nH]cc1-c1ccccc1)c1ccn(C2CCCC2)n1	889871714	CZQCERIOPHOUTG-UHFFFAOYSA-N	321.384	3.641	0	50	DHAA	
N[C@H]1CCC[C@@H](c2nc(-c3ccco3)nn2Cc2ccccc2)C1	952972784	GRVKSDCSZZRXFE-CVEARBPZSA-N	322.412	3.571	0	50	DHAA	
CCc1nccn1CCCNCc1ccc(-c2ccccn2)cc1	1506411296	IAKCDQNGHRITRJ-UHFFFAOYSA-N	320.440	3.687	0	50	DHAA	
Cc1c(F)cccc1C(=O)NCCc1coc(-c2ccccc2)n1	1611217116	APGLPMXYJRJYJK-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2ccc(O)cc2F)C[C@@H](C(C)C)O1	1615734896	HXNMFSUAEAVEKD-YOEHRIQHSA-N	323.408	3.587	0	50	DHAA	
Cc1ccsc1[C@@H](CNc1cc(C(C)C)ncn1)N(C)C	1772702244	ATKNYWASOLYJLP-CQSZACIVSA-N	304.463	3.685	0	50	DHAA	
O=C1CC2(CCCCC2)Oc2cc(N3CCCC3)cc(O)c21	1775953965	XPSCASBTTOJKLY-UHFFFAOYSA-N	301.386	3.661	0	50	DHAA	
Cc1nc(C(C)C)oc1C(=O)N1CCC[C@@H]1c1nccs1	1775988422	CGWSPINLVYHXEY-LLVKDONJSA-N	305.403	3.540	0	50	DHAA	
c1cncc(Oc2cccc(OC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@@H]43)c2)c1	1875290870	GFXXXBXXTREBAI-OVXFOVRASA-N	309.365	3.676	0	50	DHAA	
CC[C@@H](C(=O)Nc1cnccc1N(C)C)c1cccc(Cl)c1	2325850092	LRUCTQKUTPSFLS-CQSZACIVSA-N	317.820	3.933	0	50	DHAA	
CN1CCN(c2ccnc3ccccc23)C[C@@H]1Cc1ccccc1	2325856093	ANELVSCGDPHJBZ-SFHVURJKSA-N	317.436	3.598	0	50	DHAA	
CCCN1CCC[C@@]2(CCCN2Cc2ccccc2CC)C1=O	2356152987	LKYLLVAPNQPCTG-HXUWFJFHSA-N	314.473	3.616	0	50	DHAA	
CCOc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	123204	ZYDXPXBPARYTSC-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1	127403	CEGPQGLPBJRLGZ-UHFFFAOYSA-N	319.357	3.717	0	50	DHAA	
COc1ccc(/C=C/C(=O)NC2CCCCCC2)cc1OC	146251	FADLUHGOLUIXBV-ZRDIBKRKSA-N	303.402	3.556	0	50	DHAA	
Cc1ccc(OCC(=O)NC2C3CC4CC(C3)CC2C4)c(C)c1	444930	QSXCEHFHTMIGKV-UHFFFAOYSA-N	313.441	3.623	0	50	DHAA	
COC(=O)c1cn(C(=O)c2ccccc2Cl)c2ccccc12	468164	BOTSZWMOQYWXOX-UHFFFAOYSA-N	313.740	3.770	0	50	DHAA	
Cc1ccc(N2C(=O)S[C@H](Nc3cccc(C)c3)C2=O)cc1	1516280	TZCKPTPOULWSAJ-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
Cc1nn2c3ccccc3n(C)c2c1C(=S)Nc1ccccc1	2482550	MQBNARSGUIQELZ-UHFFFAOYSA-N	320.421	3.922	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1	3349944	GDDGFXKVNOJJRS-UHFFFAOYSA-N	322.286	3.916	0	50	DHAA	
COc1cccc(CCC(=O)NCc2ccccc2)c1Cl	4542841	WIOMMZWJDUEWKF-UHFFFAOYSA-N	303.789	3.598	0	50	DHAA	
CC(C)(C)CC(=O)NCCCCCCNC(=O)CC(C)(C)C	4652600	CEMPOUFPLQQMSY-UHFFFAOYSA-N	312.498	3.652	0	50	DHAA	
O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(F)c(F)c1	9694994	QSJZNYXIPARXAJ-UHFFFAOYSA-N	317.744	3.560	0	50	DHAA	
COc1ccc(Nc2nc(C)c3c(n2)CC(C)(C)CC3=O)cc1	10156627	KXSWKDQQJKAPJJ-UHFFFAOYSA-N	311.385	3.692	0	50	DHAA	
O=C(CCC(F)(F)F)N1CCC[C@H](Nc2ccc(F)cc2)C1	12209332	WGSPDZKRSZMVPL-ZDUSSCGKSA-N	318.314	3.571	0	50	DHAA	
COc1ccc(CC[C@H](C)N(CCO)Cc2ccccc2)cc1	12383420	GURHREYCFDPEIW-KRWDZBQOSA-N	313.441	3.511	0	50	DHAA	
FC(F)(F)c1cnc(Br)c(Br)c1	16159023	BIDFUURRDIAINQ-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	in-vitro
Cc1noc2nc(-c3ccccc3)cc(C(=O)NC3CCCC3)c12	22884333	RKOPOCWHORHLFE-UHFFFAOYSA-N	321.380	3.871	0	50	DHAA	
Cc1cccc(C[C@H](C)n2cnc3cccc(Cl)c3c2=O)n1	32520265	RKDBNZJGYYWIDY-LBPRGKRZSA-N	313.788	3.557	0	50	DHAA	
O=C(O)c1nc(-c2ccc(Cl)cc2)sc1Br	65337373	RNCWNWFLLSSJKD-UHFFFAOYSA-N	318.579	3.924	0	50	DHAA	in-vitro
Cc1ccc2nc(CN(C)[C@@H](C)c3nccs3)[nH]c2c1C	67786620	PLRDMLPVYYWZBX-LBPRGKRZSA-N	300.431	3.829	0	50	DHAA	
CNC(=O)[C@@H]1CCCCN1Cc1cccc(Oc2ccccc2)c1	97831184	VKVAIMMRCDHYBQ-IBGZPJMESA-N	324.424	3.579	0	50	DHAA	
Cc1ccc(N2C(=O)[C@H]3CC=C(c4ccccc4)C[C@@H]3C2=O)cc1	101196996	NNCYCDZDGMSCJR-OALUTQOASA-N	317.388	3.978	0	50	DHAA	
COCCC1(C(=O)N[C@H]2CCCc3sccc32)CCCC1	160299539	NNRBZGVWTGEJIQ-AWEZNQCLSA-N	307.459	3.839	0	50	DHAA	
C[C@@H]1CCCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1	170598823	ZWXUPAJSHRLKMW-LLVKDONJSA-N	301.308	3.847	0	50	DHAA	
COc1cccc(C)c1NC(=O)N1CCC[C@H]1c1cccn1C	195048700	KZGQVMJGHWDJEX-HNNXBMFYSA-N	313.401	3.711	0	50	DHAA	
Brc1ccccc1B1Nc2cccc3cccc(c23)N1	199252072	VHWWJBPYVUEFBM-UHFFFAOYSA-N	323.002	3.835	0	50	DHAA	in-vitro
CC(C)(C)OC(=O)Nc1sc(Br)cc1C(=O)O	202223887	LWNYBNYYXKQJIV-UHFFFAOYSA-N	322.180	3.556	0	50	DHAA	
OC[C@H]1CCCN1CC(Cc1ccccc1)Cc1ccccc1	225419903	VMHJIVLDMQOFPT-OAQYLSRUSA-N	309.453	3.545	0	50	DHAA	
OCC[C@@H]1CCCCCN1Cc1ccc(OC(F)F)c(F)c1	342836134	HFPKILDRTPJQBG-ZDUSSCGKSA-N	317.351	3.554	0	50	DHAA	
OC[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)c2ccccc21	354044802	MYDXXGJYMWUODB-CYBMUJFWSA-N	307.315	3.802	0	50	DHAA	
O=C(O)c1cc(/C=C/c2ccc(O)c(F)c2)nc2ccccc12	436545295	NFXAFHPAFPFBQB-FNORWQNLSA-N	309.296	3.948	0	50	DHAA	
CCc1nccn1C[C@H](C)NCC1(c2ccccc2)CCCC1	1506398082	UZGBIMHQGDYUAQ-KRWDZBQOSA-N	311.473	3.936	0	50	DHAA	
COc1ccc2ccccc2c1CN[C@H](C)c1nncn1C(C)C	1506418156	NXWNQVMXBOZRLK-CQSZACIVSA-N	324.428	3.872	0	50	DHAA	
Cc1cc(C)nc(NCCCc2nc3ccc(C)c(C)c3[nH]2)n1	1704356566	ZMFAWUJONCTTBY-UHFFFAOYSA-N	309.417	3.631	0	50	DHAA	
O[C@H]1CCN(Cc2ccc(Cl)cc2Cl)[C@@H](C2CC2)C1	1772712186	OZLBHQIXYZCENQ-DZGCQCFKSA-N	300.229	3.729	0	50	DHAA	
Cc1ccc(Cl)c(-c2nccn2[C@H]2CCNC[C@H]2C)c1F	1857673732	SVTBEDUZEMJACG-YPMHNXCESA-N	307.800	3.822	0	50	DHAA	
Fc1ccc2cc(-c3ccc(Cn4ccnc4)cn3)cnc2c1	1875243587	NSPDKWIWOOJUIG-UHFFFAOYSA-N	304.328	3.681	0	50	DHAA	
Cc1cc(NC(=O)NCC2[C@H]3CC[C@H]23)ccc1-c1ccncc1	1875296280	NRMMSYFSOZVFAA-IRXDYDNUSA-N	307.397	3.835	0	50	DHAA	
Cn1cc(Nc2ncc(C(F)(F)F)cc2C(F)(F)F)cn1	1875304959	AMDLKCFLIMCSJU-UHFFFAOYSA-N	310.201	3.596	0	50	DHAA	
Cc1ncc(CNc2ccc(N3CCCCC3)c3ncccc23)[nH]1	2325740707	WRKJHJFRVQWFCA-UHFFFAOYSA-N	321.428	3.869	0	50	DHAA	
CC(C)(C)n1ccnc1NC(=O)c1coc2c(F)cc(F)cc12	2325774467	IPTWPIFXCUMDFR-UHFFFAOYSA-N	319.311	3.915	0	50	DHAA	
Cc1ccc(C(=O)N(C)C)cc1-c1cccc(N2CCCC2)c1	2325808024	VQITWZLUTPPNFO-UHFFFAOYSA-N	308.425	3.964	0	50	DHAA	
Cc1cc(OCC(=O)NCCc2ccccc2)cc(C)c1Cl	63715	PTWLYWCREHZIMJ-UHFFFAOYSA-N	317.816	3.695	0	50	DHAA	
CCc1cc(=O)oc2c(C)c(O[C@@H]3CCCCC3=O)ccc12	253039	CJQNLVBORGTWFJ-MRXNPFEDSA-N	300.354	3.554	0	50	DHAA	
CCc1ccc([C@]2(O)C[n+]3ccccc3N2c2ccccc2)cc1	390335	WIQXBUDTSZZSQG-OAQYLSRUSA-N	317.412	3.534	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)O)n(-c3ccc(F)cc3F)n2)cc1	732374	HOLVOWXBVUHQLZ-UHFFFAOYSA-N	314.291	3.824	0	50	DHAA	
CCc1sc(NC(C)=O)c(C(=O)OC)c1-c1ccccc1	1053775	MFRKKXLRFXNPCB-UHFFFAOYSA-N	303.383	3.723	0	50	DHAA	
CCOC(=O)[C@H](C(=O)Nc1ccccc1C)C1CCCCC1	1225981	PPTOQHQMZSKCRQ-INIZCTEOSA-N	303.402	3.693	0	50	DHAA	
CC(=O)Nc1ccc(Sc2ccc(NC(C)=O)cc2)cc1	1229589	CAGPEIJHDIGLRU-UHFFFAOYSA-N	300.383	3.755	0	50	DHAA	
CCCCOc1ccc(C(=O)OCC(=O)c2ccccc2)cc1	1865006	OGARFOGIHYUREC-UHFFFAOYSA-N	312.365	3.905	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)Cc2ccc3c(c2)CCCC3)cc1	2874805	KJABGAFCPHYWTF-OAHLLOKOSA-N	323.436	3.994	0	50	DHAA	
CCN(C(=O)c1cc2ccccc2oc1=O)c1cccc(C)c1	2890531	NCHXCTDLFRGQTA-UHFFFAOYSA-N	307.349	3.768	0	50	DHAA	
CO[C@H](C(=O)NCCSc1ccc(C)cc1)c1ccccc1	2983764	JESRNBOPHCBXLS-KRWDZBQOSA-N	315.438	3.591	0	50	DHAA	
Cc1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2[nH]1	3503671	GUHRPRLRRUCOHW-GFCCVEGCSA-N	311.410	3.991	0	50	DHAA	
CCn1cc(Cl)c(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)n1	4652473	BWIMJAPUAZVERW-UHFFFAOYSA-N	321.852	3.597	0	50	DHAA	
COc1cccc(N2CCN(Cc3ccc(C)cc3C)CC2)c1	4980400	TVSYUWGMBIUIRV-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCc1cccc(C)c1NC(=O)CN1CCc2ccccc2C1	7782471	SSGDZGBHSCOODD-UHFFFAOYSA-N	308.425	3.554	0	50	DHAA	
Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C	13581153	SAQMCVDGOIRQTC-UHFFFAOYSA-N	320.440	3.502	0	50	DHAA	in-vivo
CC(C)(C)NC(=O)N1CCC[C@H](C(=O)c2cccc(Cl)c2)C1	13593236	JHSJZWLIXAUUCE-ZDUSSCGKSA-N	322.836	3.743	0	50	DHAA	
CC[C@@H]1CCc2sc(C(=O)N[C@H](C)[C@@H]3CCCO3)cc2C1	16605538	SZSDGYOOFLKRNZ-BZPMIXESSA-N	307.459	3.560	0	50	DHAA	
CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21	20605439	OPDDCZQTOPPISY-UHFFFAOYSA-N	323.324	3.672	0	50	DHAA	
C[C@H]1Cc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23	33089063	XITYXWQJZXDPRF-ZDUSSCGKSA-N	324.424	3.571	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)c1ccc(OC)c(Cl)c1	55074106	BATTUJHRZPRLJG-UHFFFAOYSA-N	318.804	3.796	0	50	DHAA	
CCCCN(Cc1ccco1)C(=O)[C@H]1CC(=O)c2ccccc21	55282332	BVOPJYAQYKCRRC-KRWDZBQOSA-N	311.381	3.779	0	50	DHAA	
Cc1ccc(-c2nccc(C(F)(F)F)n2)c(-n2cccn2)c1	67723645	JNGPSGTUKDODSP-UHFFFAOYSA-N	304.275	3.657	0	50	DHAA	
Cc1ccc(-c2c(-c3ccccc3)ncn2[C@@H](C)c2ncn[nH]2)o1	67855013	CIHYILVYVBNKCT-ZDUSSCGKSA-N	319.368	3.846	0	50	DHAA	
Cc1ccsc1-c1nc(CN2CCC[C@](C)(CO)C2)c(C)o1	67910444	RGPVLGHRBSSLTB-KRWDZBQOSA-N	320.458	3.614	0	50	DHAA	
Cc1ccc2c(Cl)cc(I)c(O)c2n1	71770640	ZZSLFKMNUBUBPO-UHFFFAOYSA-N	319.529	3.507	0	50	DHAA	
Cc1ccc(Cl)c(NC(=O)N(C)CC2(CO)CCCC2)c1	96165600	ICPCFXJBWXRPBN-UHFFFAOYSA-N	310.825	3.665	0	50	DHAA	
C[C@@H](Cc1ccc(Cl)cc1)N(C)C(=O)CC1CCC(=O)CC1	170608825	CFSJSMAXLVSDRA-ZDUSSCGKSA-N	321.848	3.879	0	50	DHAA	
Cc1c(NCC[C@H]2CCCO2)cccc1OCC(F)(F)F	189640635	JMZYEHOAWIEZCK-GFCCVEGCSA-N	303.324	3.917	0	50	DHAA	
O=C(Nc1cccc(Br)c1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	239403283	RRTYUZZLOYHJFR-XXINRUCKSA-N	306.203	3.680	0	50	DHAA	
COc1ccc(Oc2ncccc2NCc2c[nH]nc2C)cc1	241784873	RXKPOQFUOYITIJ-UHFFFAOYSA-N	310.357	3.526	0	50	DHAA	
C[C@@H]1C[C@H]1c1ccc(CN2CCC(OC[C@H]3CCCO3)CC2)o1	245566207	SNPFBPXJLNNIRB-ZTFGCOKTSA-N	319.445	3.563	0	50	DHAA	
C[C@H]1[C@H]2C[C@H](S(=O)(=O)c3ccccc3)[C@H]1C1=C2[C@H]2CC[C@H]1C2	257355984	FAMZOAHZOJVDDU-KWQGHQGRSA-N	314.450	3.841	0	50	DHAA	
CC(C)n1ncnc1CN1[C@H]2C=C(c3ccccc3)C[C@H]1CC2	281931739	DKRZAKPBTGPYCO-QZTJIDSGSA-N	308.429	3.679	0	50	DHAA	
CN(C(=O)c1ccnc2ccccc12)C1CCC(F)(F)CC1	289146658	YSSKFWOVKRNEGS-UHFFFAOYSA-N	304.340	3.885	0	50	DHAA	
CC1(C)C[C@@H](c2nc(-c3cncs3)no2)c2ccccc2O1	351235172	YBIBCYCDVXXABG-LLVKDONJSA-N	313.382	3.886	0	50	DHAA	
COc1ccc2ccccc2c1CN[C@@H](C)c1nncn1C(C)C	1506418152	NXWNQVMXBOZRLK-AWEZNQCLSA-N	324.428	3.872	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(C)c(OC)cc3C)C[C@@H]21	1704300055	XZBXPFMGRAAFLN-IMFGXOCKSA-N	317.473	3.685	0	50	DHAA	
O=C(Nc1ccccc1Cl)[C@H]1CC(c2ccc(F)cc2)=NO1	1875346261	XXOMALWVPYSWNJ-OAHLLOKOSA-N	318.735	3.611	0	50	DHAA	
c1cc(-c2ncc3n2CCCC3)ccc1OC[C@@H]1C[N@]1C1CCC1	1875380773	ZHCVFKPTCHYAHZ-FDDCHVKYSA-N	323.440	3.502	0	50	DHAA	
C[C@]1(Cc2ccc(F)cc2)CCCN1c1ncc(C=O)cc1F	1875388021	KATDMQYVONJMDH-GOSISDBHSA-N	316.351	3.774	0	50	DHAA	
CC(=O)c1ccccc1OC(=O)COc1ccc(Cl)cc1C	586884	FEFQSVMGROHMQN-UHFFFAOYSA-N	318.756	3.835	0	50	DHAA	
CCCCc1ccc(NC(=O)C(=O)N[C@H](C)c2ccccc2)cc1	2993503	AJESHRGMSYCDPZ-OAHLLOKOSA-N	324.424	3.845	0	50	DHAA	
Brc1cccc(-c2n[nH]c(-c3ccccc3)n2)c1	4258650	VRYXFIVTOLEXJZ-UHFFFAOYSA-N	300.159	3.901	0	50	DHAA	
COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2ccc(C)c3C)c1	4911012	NFWVNYCVMANQPW-OAHLLOKOSA-N	311.381	3.795	0	50	DHAA	
COc1cccc(-c2cn[nH]c2C2CCN(CC3CC3)CC2)c1	12240751	PZQXFSAAFFVWCE-UHFFFAOYSA-N	311.429	3.675	0	50	DHAA	
C[C@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)OCO2	12383739	OEYTTYOXBPLYNL-JTQLQIEISA-N	303.745	3.560	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)Nc1ccc(F)cc1F	13858135	FUGADJUFSRVJBA-UHFFFAOYSA-N	314.291	3.576	0	50	DHAA	
Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc2c(c1)OCCO2	17066408	CFFOGPXQUUUDAO-UHFFFAOYSA-N	324.380	3.751	0	50	DHAA	
Clc1ccc(CN2CCN(C[C@@H]3CC=CCC3)CC2)cc1	19809281	DFEKGEVTPASXGK-MRXNPFEDSA-N	304.865	3.814	0	50	DHAA	
CSc1ccc2c(c1)NC(=O)C[C@@H]2c1ccc(C(=O)O)s1	65406723	PXBOKEXEKOJWJK-JTQLQIEISA-N	319.407	3.642	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3c(C)nn(C)c3Cl)n2)cc1	67921426	HKXYHPIMKMZXTF-UHFFFAOYSA-N	316.792	3.838	0	50	DHAA	
Fc1ccccc1-c1cc(NCc2ccccn2)n2nccc2n1	72409971	PUVICXBQZSYXBA-UHFFFAOYSA-N	319.343	3.543	0	50	DHAA	
CC[C@@H](Nc1cc(C)nc2c(C)c(C)nn12)c1ncccc1C	72479431	UJSIVAAOVRZSCP-OAHLLOKOSA-N	309.417	3.921	0	50	DHAA	
O=C(O)c1nc(-n2cccc2)sc1-c1ccc(Cl)cc1	97673680	CLMKRIWJPIXRRG-UHFFFAOYSA-N	304.758	3.952	0	50	DHAA	
CCc1ccc(-c2nc3oc(-c4ccccc4)nc3c(=O)[nH]2)cc1	170623646	PDVOVISFXZSUGM-UHFFFAOYSA-N	317.348	3.808	0	50	DHAA	
CC(C)CCc1nc(CN2CCC[C@@H](CCC(=O)O)C2)cs1	263026340	ARGCHCBFTJCDEC-AWEZNQCLSA-N	324.490	3.809	0	50	DHAA	
C[C@H]1CN(C(=O)c2ocnc2C2CC2)c2cccc(Cl)c2O1	289538810	WOXJYYDWJYQAOB-VIFPVBQESA-N	318.760	3.633	0	50	DHAA	
COc1cccc(C)c1C(=O)N[C@@H](c1ncccc1C)C1CC1	299775940	MBKCGDPHCJXZLU-GOSISDBHSA-N	310.397	3.588	0	50	DHAA	
Cc1nc(C(=O)N[C@H]2C=CCCC2)nn1-c1ccccc1C(C)C	342337213	YZAPYPLKORALKM-HNNXBMFYSA-N	324.428	3.538	0	50	DHAA	
Cc1ccc(-c2cc(-c3nc(-c4cc(C)oc4C)no3)n[nH]2)o1	351044949	QOPQOYDRPVQZKD-UHFFFAOYSA-N	310.313	3.905	0	50	DHAA	
CC(C)Oc1cc(C(=O)N2CC[C@@H](C3CCCCC3)C2)ccn1	622750638	MPCUJCCIURNDFE-QGZVFWFLSA-N	316.445	3.911	0	50	DHAA	
CCc1ccccc1C(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1	630329383	YFMRLCCGSRJKAU-DLBZAZTESA-N	309.365	3.689	0	50	DHAA	
Clc1ccc(OCc2csc([C@H]3CCCNC3)n2)cc1	887275647	MQYMANBTPJKYKW-NSHDSACASA-N	308.834	3.843	0	50	DHAA	
Cc1ccc(F)cc1C1(c2noc([C@@H]3CCC[C@H](N)C3)n2)CC1	904715521	DECANPHBQCSDLQ-OCCSQVGLSA-N	315.392	3.582	0	50	DHAA	
CCc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1	1354265150	NXZIDBQJOSOZCH-UHFFFAOYSA-N	306.365	3.834	0	50	DHAA	
C[C@@]12C[C@@H](NC(=O)N1Cc1cccc(F)c1)c1ccccc1O2	1615613164	RZAMWLOBQMBNHN-CRAIPNDOSA-N	312.344	3.591	0	50	DHAA	
O=C1CC[C@@H](c2ccccc2)CCN1Cc1nccn1C1CC1	2356161112	GPQJGITVPDPUDG-MRXNPFEDSA-N	309.413	3.514	0	50	DHAA	
C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1	151167	GUEFAYBPKATUKG-AWEZNQCLSA-N	311.406	3.879	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)Nc1ccc(CCO)cc1	399643	DZGHCJUTJFHSFA-UHFFFAOYSA-N	320.776	3.527	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(C)cc2Cl)c(OC)c1	457966	PBHQMAUXGGIHHV-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C(C)C)c2)cc1	464378	WEJCNXQWJAYBCH-UHFFFAOYSA-N	324.380	3.736	0	50	DHAA	
COc1cc(CNC(C)C)cc(Cl)c1OCc1cccnc1	10315446	YNJVHZYUJTWBQE-UHFFFAOYSA-N	320.820	3.821	0	50	DHAA	
Cc1nc[nH]c1CN1CCC[C@H](CCc2c(F)cccc2F)C1	12300296	NUIUWKDOANKWRK-CQSZACIVSA-N	319.399	3.841	0	50	DHAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)/C=C\c2ccccc2)c1	12381476	JKDWQXSUAYEOCD-SEYXRHQNSA-N	322.408	3.867	0	50	DHAA	
c1ccc(CN(Cc2nc(CC3CC3)no2)CC2CCC2)cc1	12715773	XGYAHEVDLKTFPP-UHFFFAOYSA-N	311.429	3.824	0	50	DHAA	
CSc1ccc(NC(=O)OCCCc2ccncc2)cc1	25665966	ZMPWMUVIRVSYAQ-UHFFFAOYSA-N	302.399	3.985	0	50	DHAA	
O=C(Nc1cccc(-n2cccn2)c1)c1cc2ccccc2o1	45761344	NWELVIYUZJPYID-UHFFFAOYSA-N	303.321	3.871	0	50	DHAA	
Cc1cnccc1CN(C)C(=O)CC12CC3CC(CC(C3)C1)C2	55392863	WUAAJCVJNUQVIO-UHFFFAOYSA-N	312.457	3.955	0	50	DHAA	
C/C=C/CC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1	67965917	QRFUXICJPRAKEW-NSCUHMNNSA-N	323.440	3.673	0	50	DHAA	
O=C(N1CC[C@@H]1c1ccc(F)cc1)C1(c2ccc(F)cc2)CC1	91444834	LUCLVWLCHZUJMT-QGZVFWFLSA-N	313.347	3.970	0	50	DHAA	
COc1cccc2c1OC[C@@H](Cc1nc(C)cc(C3CCC3)n1)C2	95384501	WFZOSGIITROQPA-CQSZACIVSA-N	324.424	3.855	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(N(C)C)nn2)cc1)N1CCCCC1	97776090	PVVNGBCZMPPCGI-HNNXBMFYSA-N	310.445	3.757	0	50	DHAA	
O=S(=O)(Nc1cccc2ncccc12)c1cccc(Cl)c1	119542848	KKCFXYWBLIKWBO-UHFFFAOYSA-N	318.785	3.689	0	50	DHAA	
Cc1nc(CN2CCC(Sc3ccc(Cl)cc3)CC2)no1	134855767	UXGUWECVTJHAOM-UHFFFAOYSA-N	323.849	3.788	0	50	DHAA	
C[C@@H]1c2ccccc2O[C@H]1C(=O)Nc1cccc(-c2ncco2)c1	155247691	UFQJCXWYECJGPX-SJKOYZFVSA-N	320.348	3.845	0	50	DHAA	
CO[C@H](C)CCC(=O)Nc1ncccc1OCC1CCCCC1	181340390	MZFSKONAHGIJNI-CQSZACIVSA-N	320.433	3.794	0	50	DHAA	
CC[C@@H](C)Sc1ncc(CN(C)Cc2c(C)noc2C)cn1	216186909	MYEBCXZZBGQCBT-LLVKDONJSA-N	320.462	3.604	0	50	DHAA	
O=C(NCCC[C@@H]1CCOC1)C1(c2ccc(Cl)cc2)CCC1	223142996	WFPVIUZSZTWNAN-CQSZACIVSA-N	321.848	3.695	0	50	DHAA	
CC(C)(C)n1ncnc1NC(=O)c1cc(Cl)cc(Cl)c1	241383202	MTIABVWAKULBBS-UHFFFAOYSA-N	313.188	3.592	0	50	DHAA	
Oc1cc(Br)c(Br)cc1OC(F)F	263623988	MKFMCFUOKOXBBL-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
Cc1occc1CN(C)C(=O)Nc1nc(C2CCC2)cs1	282573043	BGWXEZNEMDTUSX-UHFFFAOYSA-N	305.403	3.976	0	50	DHAA	
O=C(c1cccc(-c2cncnc2)c1)N1CC[C@@H]2CCCC[C@H]2C1	299783933	HEHNZECQSNYLJC-YJBOKZPZSA-N	321.424	3.796	0	50	DHAA	
C[C@H](c1ccc(-c2ccc3c(n2)CCC3)cc1)N1CCOCC1	426602509	NNTBEMPHNMHAAG-OAHLLOKOSA-N	308.425	3.631	0	50	DHAA	
Cc1ccc(F)c(C(=O)NCc2cc(C(C)C)on2)c1Cl	534638450	AHZXVPUSWCOVIK-UHFFFAOYSA-N	310.756	3.829	0	50	DHAA	
Clc1ccccc1-c1cc(CN[C@@H]2CCCSC2)no1	534676924	QUSJNMJXWRFBJL-LLVKDONJSA-N	308.834	3.980	0	50	DHAA	
COc1cnc(/C=C/c2csc(-c3ccsc3)n2)nc1O	821012440	JNGAOXKFBHLURI-NSCUHMNNSA-N	317.395	3.546	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)N[C@H]2COc3ccccc32)CC12CC=CC2	826020680	WLCGEULXWOZKNA-RDJZCZTQSA-N	312.413	3.506	0	50	DHAA	
CC(=O)N1CCC[C@@H]1c1nc(CCc2ccccc2)cs1	864368234	MESVJJKUKWUTEQ-MRXNPFEDSA-N	300.427	3.612	0	50	DHAA	
CN(Cc1ccccc1NC(=O)c1ncco1)c1ccccc1	1875303304	MOMKPAVJPVCUBB-UHFFFAOYSA-N	307.353	3.563	0	50	DHAA	
O=C(Nc1cccc2ncccc12)c1cnc2c(c1)CCCC2	2325865201	RQECOWYQQPLFAD-UHFFFAOYSA-N	303.365	3.761	0	50	DHAA	
O=C1c2ccccc2N[C@@H](c2cccc(O)c2)N1Cc1ccco1	70106	FTNSHURODFYFHH-GOSISDBHSA-N	320.348	3.752	0	50	DHAA	
Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cc(C(=O)O)c2c1	82454	CPQLGWOPVRFZGJ-UHFFFAOYSA-N	321.332	3.680	0	50	DHAA	
O=C(Nc1ccc(Br)c2cccnc12)c1ccco1	186035	MKBGJMYLKLBVSX-UHFFFAOYSA-N	317.142	3.843	0	50	DHAA	
CS[C@H]1CCCC[C@@]1(O)CSc1nc2ccccc2o1	208875	SBPJNCKTKXCLSD-DZGCQCFKSA-N	309.456	3.957	0	50	DHAA	
FC(F)(F)c1cccc(N2CCN(Cc3ccco3)CC2)c1	237804	GJNGMWOEISEXJU-UHFFFAOYSA-N	310.319	3.621	0	50	DHAA	
COC(=O)c1ccc(COc2cccc(C(F)(F)F)c2)o1	373409	ZIRVVQSGDUTMBG-UHFFFAOYSA-N	300.232	3.664	0	50	DHAA	
CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1	1066600	OKGNUWGOCBGENV-UHFFFAOYSA-N	310.304	3.532	0	50	DHAA	
COc1ccc(NC(=O)c2c(N)sc3c2CC[C@H](C)C3)cc1	2558457	DXKGDORBYCLBRK-JTQLQIEISA-N	316.426	3.716	0	50	DHAA	
COc1ccc(CNCCc2c[nH]c3ccccc23)c(OC)c1	2898731	WRUDCACOUHLUEZ-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
O=C(O)c1ccc(OCCCCCCO[C@H]2CCCCO2)cc1	4060450	BNTAHXSRBNHLSL-QGZVFWFLSA-N	322.401	3.867	0	50	DHAA	
C[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C1	4906195	ZDBOQPNFNWELHZ-SNVBAGLBSA-N	301.217	3.664	0	50	DHAA	
CCN(C[C@@H](O)COc1ccc(Cl)cc1)C1CCCCC1	5073824	HBMFAGWAMCXWPH-MRXNPFEDSA-N	311.853	3.734	0	50	DHAA	
Cc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)n1	6701104	RBVIEPRHEUPELG-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
CCc1cccc(C)c1NC(=O)CCc1ccc2c(c1)OCO2	10405042	ULXVROMWVZNCBL-UHFFFAOYSA-N	311.381	3.857	0	50	DHAA	
COc1ccc(-c2ccc(Cn3ccnc3)cc2)c(OC)c1OC	14946286	FKNKXRIEZUMVKB-UHFFFAOYSA-N	324.380	3.624	0	50	DHAA	
CC[C@H](C)N(Cc1ccncc1)C(=O)Cc1cccc(F)c1	63868701	BMBPSGBHOCCJEK-AWEZNQCLSA-N	300.377	3.591	0	50	DHAA	
CC(C)Oc1ccccc1-c1ccc(CN2CCNCC2)cc1	67773813	YZSCYGWQKBODHZ-UHFFFAOYSA-N	310.441	3.546	0	50	DHAA	
COCc1nn2c(-c3ccccn3)ccnc2c1-c1ccccc1	72115846	CLCJGLDDCKCHKA-UHFFFAOYSA-N	316.364	3.605	0	50	DHAA	
CCN1CC2(CCN(Cc3ccc(C(C)C)cc3)CC2)OC1=O	72432051	PHILHEOAOXHESP-UHFFFAOYSA-N	316.445	3.617	0	50	DHAA	
Cc1ccc2nc(C)c(C)c(-c3nc([C@@H]4CCOC4)no3)c2c1	96152972	FMCGAOYKJMBEIP-CYBMUJFWSA-N	309.369	3.714	0	50	DHAA	
CCc1nc(C)c([C@H](C)N(C)C(=O)c2sccc2OC)s1	119914610	TXYQATOYGFSVCM-JTQLQIEISA-N	324.471	3.917	0	50	DHAA	
Fc1ccc(N2CCCCC2)c(NC(=S)c2ccncc2)c1	150288174	VRKZHYSJZOUICG-UHFFFAOYSA-N	315.417	3.999	0	50	DHAA	
CC(C)c1ccc(C(=O)N2CCC[C@@H]2CN2CCCCC2)s1	186217850	IMRJWXQCKPPGIN-OAHLLOKOSA-N	320.502	3.962	0	50	DHAA	
C[C@@H](Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1)C(=O)O	191413201	BLPBENWVMXNFCX-LBPRGKRZSA-N	322.364	3.683	0	50	DHAA	
C[C@@H]1CN(C(=O)OC(C)(C)C)c2ncc(Br)cc21	202311278	CJZVQZYRIKGSRJ-MRVPVSSYSA-N	313.195	3.703	0	50	DHAA	
CSCc1ccc(C(=O)N2CCCC[C@H]2c2cc(C)on2)o1	223629356	YSIRWGOVNLHBGS-AWEZNQCLSA-N	320.414	3.806	0	50	DHAA	
CCC[C@H](N[C@H](C)c1cccc(O)c1)c1nnc2ccccn12	225667831	KYLRORWTHRTWMF-CJNGLKHVSA-N	310.401	3.627	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)N1CC[C@@H]2CCCC[C@H]21	230214079	GNSFEGHOVRMYIN-YLFCFFPRSA-N	322.493	3.802	0	50	DHAA	
CC(C)c1noc(Cc2ccc(NC(=O)C3CC=CC3)cc2)n1	274229465	RUPPBQINGVROCY-UHFFFAOYSA-N	311.385	3.689	0	50	DHAA	
CC(C)c1occc1C(=O)N1CCC[C@@H]1[C@@H]1CCCC[C@@H]1O	281990028	JSQADKLNSALOLA-IMJJTQAJSA-N	305.418	3.559	0	50	DHAA	
O=C(Nc1cnc(-c2ccccc2)nc1)[C@@H]1CCC(F)(F)C1	332095978	APJWMXSHANWGEA-GFCCVEGCSA-N	303.312	3.518	0	50	DHAA	
CC(C)n1ccc(C(=O)NC2c3ccccc3-c3ccccc32)n1	426652156	XMNSBXVVXCTCDE-UHFFFAOYSA-N	317.392	3.964	0	50	DHAA	
Cc1cc(CN)cc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2Cl)c1	457371167	ISKWHOXYSDKHAU-HZPDHXFCSA-N	314.816	3.849	0	50	DHAA	
Cc1csc2nc(/C=C/c3cnn(C4CCC4)c3)nc(O)c12	899367278	UGBSBFJRPWLFCA-AATRIKPKSA-N	312.398	3.797	0	50	DHAA	
CC(=O)c1cc(C(=O)Nc2cccc(-c3cnc[nH]3)c2)cs1	952978118	KLGLBEFANOVDDP-UHFFFAOYSA-N	311.366	3.593	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(Cl)nc2)c(C)n1CC1CC1	1318342915	YOFFDTYGPBKSGC-UHFFFAOYSA-N	303.793	3.816	0	50	DHAA	
c1ccc2[nH]c([C@H]3CCCN(CCCn4cccc4)C3)nc2c1	1529119493	IPDJRCXSQIJUPK-INIZCTEOSA-N	308.429	3.634	0	50	DHAA	
CN(C)[C@@H]1CCC[C@H]1n1ccnc1-c1cccc2cnccc12	1857689276	MBUUCYVVQFVMCX-QZTJIDSGSA-N	306.413	3.754	0	50	DHAA	
Nc1c(Br)cc(C(F)(F)F)cc1Br	156226	DRSMEHXBOXHXDX-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	in-vitro
CCc1ccc(N2C[C@@H](c3nc4ccccc4[nH]3)CC2=O)cc1	251972	LJSQISICJQVUDQ-AWEZNQCLSA-N	305.381	3.646	0	50	DHAA	
O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	298314	GBALWYGHLDPXRV-NXEZZACHSA-N	314.168	3.599	0	50	DHAA	
O=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCOCC1	398040	SXDNKWUGMDEJKF-UHFFFAOYSA-N	309.580	3.511	0	50	DHAA	
O=C(CSCc1ccc(Cl)cc1)NCc1ccccc1	450102	YTKRDKQFHQGHDT-UHFFFAOYSA-N	305.830	3.890	0	50	DHAA	
Cc1sc2ncnc(S[C@H](C)C(=O)OC(C)C)c2c1C	4056278	QKRAGBYPXNTQRQ-SNVBAGLBSA-N	310.444	3.740	0	50	DHAA	
CCC(=O)Oc1ccc(-c2nc(-c3cccc(OC)c3)no2)cc1	4868545	KBYAPQZBRROXMJ-UHFFFAOYSA-N	324.336	3.728	0	50	DHAA	
O=C(NCc1ccccc1)c1cc(F)ccc1Br	8007381	BLCODIJJLWFIOY-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	in-vitro
CC(C)Oc1ccc(Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1	8844091	QZRPYKNFFUYAPT-UHFFFAOYSA-N	321.380	3.968	0	50	DHAA	
COc1cc(CNCc2cc(C)c(OC)cc2C)cc(OC)c1	16671425	VBLDEJZONDDRJY-UHFFFAOYSA-N	315.413	3.619	0	50	DHAA	
COc1cc(C)c(CN2CCN(Cc3ccccc3)CC2)cc1C	19537293	WGSNNJASZATBIN-UHFFFAOYSA-N	324.468	3.630	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)on2)no1	21718696	YFRHLHOLUKTVMS-MRXNPFEDSA-N	323.352	3.615	0	50	DHAA	
C[C@H](c1ccc(-c2ccc(Cl)c(C(=O)O)n2)cc1)N(C)C	32511672	IEKWTWMYRCQCKS-SNVBAGLBSA-N	304.777	3.723	0	50	DHAA	
c1ccc(-c2noc(C3CCN(Cc4ccccn4)CC3)n2)cc1	72157187	CAEROECAUNQGRC-UHFFFAOYSA-N	320.396	3.511	0	50	DHAA	
Cc1ccnc(Oc2cccc(C(=O)NCc3ccccc3)c2)n1	72441964	FEQWKPPLFQDSQP-UHFFFAOYSA-N	319.364	3.507	0	50	DHAA	
Cc1ccc2cccc(NC(=O)N(C)C[C@@H]3CCCCO3)c2n1	95522721	QKVIKGBQNQJKTG-HNNXBMFYSA-N	313.401	3.576	0	50	DHAA	
Cc1cc(C(=O)NCC2(O)CCCCC2)c(-c2ccccc2)o1	97785146	QKWJMKKNXYSHDW-UHFFFAOYSA-N	313.397	3.680	0	50	DHAA	
C[C@@H]1CC[C@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2C1	101708056	DJKDBXGAOQXFLV-FBIMIBRVSA-N	312.196	3.919	0	50	DHAA	
C[C@@H](N[C@H]1CC(C)(C)OC1(C)C)c1nnc(-c2ccccc2)o1	119880249	YTKMXOHMHQUMLX-OCCSQVGLSA-N	315.417	3.733	0	50	DHAA	
CC(=O)Nc1ccc(CNc2cccc(C(F)(F)F)n2)cc1	194612348	ARFPOEIKRWTWAA-UHFFFAOYSA-N	309.291	3.671	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)c1ccc2c(c1)CCCC2	223446600	JFMWNNPZJRRZMD-SFHVURJKSA-N	301.430	3.597	0	50	DHAA	
CSCc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C)on2)o1	223629293	YSIRWGOVNLHBGS-CQSZACIVSA-N	320.414	3.806	0	50	DHAA	
CC(=O)Nc1ccc(C)c(NC(=O)N2CCc3ccccc32)c1	241965765	UVLXVYWWDMPPMD-UHFFFAOYSA-N	309.369	3.548	0	50	DHAA	
C[C@@H](CC1CCCC1)C(=O)Nc1cccc(CCC(=O)O)c1	262477240	ZWICTRRVFKYJBH-ZDUSSCGKSA-N	303.402	3.859	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)CSC[C@@H]2CCCCO2)o1	265209243	ACTFYLLWPHFAQT-GJZGRUSLSA-N	323.458	3.554	0	50	DHAA	
Cc1csc(C(=O)NC(C)(C)c2c(C)noc2C)c1Cl	286434972	GRJQEJLBRMUHTP-UHFFFAOYSA-N	312.822	3.980	0	50	DHAA	
Cc1ccc2oc(-c3noc([C@H]4C[C@H]5CC(=O)[C@@H]4C5)n3)cc2c1	333722968	UXPOTMYFXHCLHK-UHTWSYAYSA-N	308.337	3.874	0	50	DHAA	
O=C(NC1(C(=O)O)CCCCCC1)c1cscc1C(F)F	902004181	PJFOLWLEGSCTLQ-UHFFFAOYSA-N	317.357	3.593	0	50	DHAA	
Cc1ccc2c(C(=O)NCc3nc(C)c(C)[nH]3)c(C)ccc2c1	934426766	YXLKKNAPMZKWQA-UHFFFAOYSA-N	307.397	3.727	0	50	DHAA	
Cn1ccc2ccc(CN3CCCN(C4CCCC4)CC3)cc21	952990192	GZCMFUPTNYJNHC-UHFFFAOYSA-N	311.473	3.629	0	50	DHAA	
CCCN(Cc1ccccc1F)Cc1[nH]cc(C)c(=O)c1C	1529103853	GOIZOSUDKRUCIG-UHFFFAOYSA-N	302.393	3.543	0	50	DHAA	
Fc1cc(Cl)cnc1NCc1nncn1C1CCCCC1	1529197082	KGURGFNKQUHQHQ-UHFFFAOYSA-N	309.776	3.583	0	50	DHAA	
CC(C)CO[C@H](C)c1noc(COc2ccc(CCF)cc2)n1	1775990772	HILNOLYXPVWIOK-CYBMUJFWSA-N	322.380	3.894	0	50	DHAA	
CCCSCc1nnc2sc(/C=C/c3ccco3)nn12	1776111060	RTOKDTWFQBPOIP-AATRIKPKSA-N	306.416	3.592	0	50	DHAA	
Cc1nn(C)c(C)c1NC(=O)c1ccc(-c2ccccc2)cc1	64697	XFIGURNZQUTMBJ-UHFFFAOYSA-N	305.381	3.956	0	50	DHAA	
Clc1ccc(CN2CCN(c3ccccn3)CC2)cc1Cl	239304	GTLITTBKJOLKDN-UHFFFAOYSA-N	322.239	3.711	0	50	DHAA	
CC(C)Cc1ccc(S(=O)(=O)NC2CCCCCC2)cc1	248942	OCUCKYPXDBQTNN-UHFFFAOYSA-N	309.475	3.886	0	50	DHAA	
COc1ccccc1NC(=O)Nc1ccc2c(c1)nc(C)n2C	470390	OYLXHWQXPINEBE-UHFFFAOYSA-N	310.357	3.534	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)C(=O)N[C@H](C)c1ccccc1	475094	OPSTWQIUBWCWLG-OLZOCXBDSA-N	303.789	3.985	0	50	DHAA	
Cn1ccnc1SC[C@H](O)c1ccc(-c2ccccc2)cc1	2800624	HTFPHFLLNAYUTR-KRWDZBQOSA-N	310.422	3.913	0	50	DHAA	
CC(C)(C)NCCOc1ccc(Cl)cc1Br	3000587	HLLXUDJNBZNMOI-UHFFFAOYSA-N	306.631	3.869	0	50	DHAA	
O=C(Cc1cccs1)Nc1ccc(N2CCCCC2)cc1	4140169	CRURVURIRPBNAC-UHFFFAOYSA-N	300.427	3.920	0	50	DHAA	
Cc1ccc(OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C	4783788	BHOYHAUKUWIENB-UHFFFAOYSA-N	313.441	3.767	0	50	DHAA	
Cc1ccnc(NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c1	4841233	VRNVBZRWVFXKIR-GFCCVEGCSA-N	304.777	3.758	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1	8160357	MKOXBVIZSMXVHL-KRWDZBQOSA-N	311.381	3.805	0	50	DHAA	
Cc1cccc(C)c1Oc1ncccc1CNc1ncccn1	12303311	YQBNZYTZZKLUSH-UHFFFAOYSA-N	306.369	3.893	0	50	DHAA	
CCCc1cc(C(=O)Nc2ccc(OC)c(OC)c2)cs1	13326320	BXKWGTWKOOIPND-UHFFFAOYSA-N	305.399	3.970	0	50	DHAA	
O=C(NCc1ccc(F)cc1)Nc1ccccc1Br	13745454	BMIVUBVNIXYDHB-UHFFFAOYSA-N	323.165	3.910	0	50	DHAA	
CCc1nc(C)sc1CN1C(=O)CSc2ccccc21	95379607	IGWDCTVJARKBAD-UHFFFAOYSA-N	304.440	3.653	0	50	DHAA	
C[C@@H]1c2ccccc2O[C@@H]1C(=O)Nc1cccc(-c2cnco2)c1	117621429	KHKRZNXLEBOTPC-XIKOKIGWSA-N	320.348	3.845	0	50	DHAA	
CCc1noc(C)c1COc1ccc2c(c1)OC(C)(C)CC2=O	122945933	NJLZUWFHOHUVQK-UHFFFAOYSA-N	315.369	3.868	0	50	DHAA	
C[C@@H]1CCC[C@H](OCC(=O)N2CCC[C@@]3(CC=CCC3)C2)C1	170626857	FGGWDXDFCWMCID-AOIWGVFYSA-N	305.462	3.931	0	50	DHAA	
O[C@H](COc1ccc(Cl)c2cccnc12)CC(F)(F)F	189407786	GXMFKWCJIYEUTC-QMMMGPOBSA-N	305.683	3.580	0	50	DHAA	
Nc1cc(CSc2nccn2-c2cccc(Cl)c2)ccn1	193073188	WSSIHZFSCYSLGR-UHFFFAOYSA-N	316.817	3.795	0	50	DHAA	
COc1ccccc1CNc1ccnc(OCC(F)(F)F)c1	225429572	XEVQLZMAVPHVJG-UHFFFAOYSA-N	312.291	3.643	0	50	DHAA	
O=C(NCc1ccc(F)c(F)c1)c1cc(-c2ccccc2)on1	227154914	ALPRQHJXQYJSFD-UHFFFAOYSA-N	314.291	3.550	0	50	DHAA	
C[C@@H](NC(=O)CCc1cnccn1)c1ccc(Cl)c(Cl)c1	253429942	WKROGPUDOFLRQK-SNVBAGLBSA-N	324.211	3.593	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1OCC(=O)N1CCCC[C@H]1c1nccs1	257365091	WPSPELQKKCGEFZ-ILXRZTDVSA-N	322.474	3.792	0	50	DHAA	
Cc1ccncc1CN1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1	277857083	UAEXINPTWVPOJU-GFCCVEGCSA-N	324.350	3.512	0	50	DHAA	
CC(C)c1nc([C@H](C)NCc2c3c(nn2C)CCCC3)cs1	361002007	HVWSKRIUWZCQGV-LBPRGKRZSA-N	318.490	3.730	0	50	DHAA	
Brc1ccc([C@@H]2CCCN2c2cnccn2)s1	374605824	QNYAJYTZJAGYDA-VIFPVBQESA-N	310.220	3.642	0	50	DHAA	
COc1ccc([C@@H]2CCN(Cc3cc(C(C)(C)C)on3)C2)cc1	809939897	YUKGBNRTNCIMLO-OAHLLOKOSA-N	314.429	3.970	0	50	DHAA	
COCCNC(=O)CCc1c(-c2ccccc2)[nH]c2ccccc12	895431748	ULYYIZOEZCSDFI-UHFFFAOYSA-N	322.408	3.530	0	50	DHAA	
O=C(NCc1cccc(O)n1)c1csc(C2CCCCC2)c1	935208612	REPIBPFPFQSFBN-UHFFFAOYSA-N	316.426	3.826	0	50	DHAA	
CCCOc1ccc(CN(C)[C@H](C)c2ccccn2)cc1CO	952968402	LMUJPFKZQOXBJE-OAHLLOKOSA-N	314.429	3.556	0	50	DHAA	
C[C@@H](Cc1ccsc1)NC1CCN(Cc2ccco2)CC1	1506400225	JLCTXXGYFZDRQC-AWEZNQCLSA-N	304.459	3.526	0	50	DHAA	
COc1ccccc1C1CCN(C2CSCCSC2)CC1	1506423591	GKYPXEPWSSTPFE-UHFFFAOYSA-N	323.527	3.723	0	50	DHAA	
CC1(C)CC(N[C@H]2COC[C@H]2Cc2ccncc2)CC(C)(C)C1	1704340322	ZUDFMLKCTKZRGO-AEFFLSMTSA-N	316.489	3.834	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccc2nc([C@H](C)O)[nH]c2c1	1772710920	UPJGOZWKVGLNNG-VIFPVBQESA-N	302.761	3.951	0	50	DHAA	
Cc1cccc([C@@H](C)c2nc([C@@H]3CCC4(C3)OCCO4)no2)c1	1775998298	VZZAEGPWCCMGQQ-UKRRQHHQSA-N	314.385	3.540	0	50	DHAA	
C[N@]1[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	1857524792	YELFGIPNSMJKET-VKJFTORMSA-N	316.198	3.687	0	50	DHAA	
CCCC[C@@H]1CN(c2ncnc3sccc23)C[C@H](C2CC2)O1	1857710195	LGJQUMJZIUOIEJ-UKRRQHHQSA-N	317.458	3.865	0	50	DHAA	
c1ccc(COc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)cc1	1875385436	SSZXGEJFIKDQKG-NQIIRXRSSA-N	309.409	3.739	0	50	DHAA	
CCC[C@@H](C(=O)N(C)Cc1cncn1C)c1ccc(Cl)cc1	2325770216	XTYRMOOJHLYPQN-MRXNPFEDSA-N	319.836	3.616	0	50	DHAA	
Brc1cnncc1OCC[C@H]1CCc2ccccc21	2332239336	IEZLGMJIBGABTD-GFCCVEGCSA-N	319.202	3.738	0	50	DHAA	
CC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C)c1	247362	WQOOYPCWHVLBJF-FQEVSTJZSA-N	304.393	3.970	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccccc1	298392	HYHSCLDDJSDEQE-LLVKDONJSA-N	304.187	3.940	0	50	DHAA	
CC[C@@H](C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1	352626	BHIJZTRBCQZDRH-LLVKDONJSA-N	315.808	3.738	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccc(Br)cc1	362811	JSCDVENNYSRBMK-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	
CC(C)(C)c1csc(NC(=O)COc2ccc(F)cc2)n1	435108	HPIJDMBCHJVVDA-UHFFFAOYSA-N	308.378	3.597	0	50	DHAA	
COc1cc(OC)cc(C(=O)N[C@@H](C)c2cc(C)ccc2C)c1	1002043	YTGSUMPDRZVHCL-AWEZNQCLSA-N	313.397	3.812	0	50	DHAA	
CCOC(=O)N[C@H](c1cccc(Cl)c1)[C@@H]1CCCCC1=O	1394515	RTBLIWRWSBQCLP-UKRRQHHQSA-N	309.793	3.887	0	50	DHAA	
COc1ccccc1NC(=O)c1ccc2nc(C)c(C)nc2c1	2879699	WBBVGSPUKZPBBI-UHFFFAOYSA-N	307.353	3.508	0	50	DHAA	
COc1cccc(OC)c1OCCCOc1ccccc1F	2984011	DXDRJEBSTQXOBM-UHFFFAOYSA-N	306.333	3.691	0	50	DHAA	
CCCO[C@@H](COCC)[P@@](=O)(OCCC)c1ccccc1	3124641	HRZUKKRVXIYCJA-IERDGZPVSA-N	314.362	3.806	0	50	DHAA	
COc1c(C)cc(C(=O)[C@H]2CCCN(C3CCC3)C2)cc1C	12298252	QZWICSGPXXNCDB-HNNXBMFYSA-N	301.430	3.759	0	50	DHAA	
C[C@@H](NC(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1Cl	13329843	UZKNTQHUVLFRCT-KOLCDFICSA-N	317.216	3.533	0	50	DHAA	
Cc1ccc(C(C)C)c(OC(C)(C)C(=O)Nc2ccon2)c1	16580807	HLQZNCHTPKLNRQ-UHFFFAOYSA-N	302.374	3.903	0	50	DHAA	
Cc1ccnn1C[C@@H](C)CNC(=O)Nc1cccc2ccccc12	20606974	FSKNDFCDEUWWDU-AWEZNQCLSA-N	322.412	3.803	0	50	DHAA	
O=C(Nc1cccc(CN2CCCCC2)c1)c1cccs1	27143580	NHWNFYHJSBZQGS-UHFFFAOYSA-N	300.427	3.986	0	50	DHAA	
CCOc1cccc(CN(C(=O)c2[nH]c(C)cc2C)C2CC2)c1	55054773	DWJZWYNOWSNZBK-UHFFFAOYSA-N	312.413	3.835	0	50	DHAA	
CSCc1ccc(C(=O)N(C)[C@H](C)Cc2cc(C)ccn2)o1	65405223	DALKAZCLTMKULM-CYBMUJFWSA-N	318.442	3.549	0	50	DHAA	
CC(=O)c1ccc(CN2CCN(c3ccccc3)C[C@H]2C)cc1	65469866	OORHTCPZYDQQDA-MRXNPFEDSA-N	308.425	3.600	0	50	DHAA	
Cc1nc(-n2cnnc2)ccc1-c1cccc(Cl)c1Cl	67724216	HCYVTEQHLFEAGS-UHFFFAOYSA-N	305.168	3.945	0	50	DHAA	
Cc1ccc(C[C@H](C)NC2CCN(C(=O)CC(C)C)CC2)cc1	71279048	KOMSKSQRBTVWKU-KRWDZBQOSA-N	316.489	3.553	0	50	DHAA	
Cc1nc[nH]c1-c1nccn1[C@H](C)Cn1ccc2ccccc21	71752835	TZVJZSAOWVZEAB-CYBMUJFWSA-N	305.385	3.798	0	50	DHAA	
COc1ccc(OC[C@H]2CCCN(c3nc(C)cs3)C2)cc1	77504035	WMPKKFPBIKGMCB-AWEZNQCLSA-N	318.442	3.756	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC[C@H]1c1ccc(F)cc1	110046175	CXDMOYLKNQQYJW-BZNIZROVSA-N	315.392	3.633	0	50	DHAA	
CC(=O)N1CCC[C@H](c2nc(-c3ccc(C)s3)cs2)C1	127758958	ZLFJLYGLUWVJAN-LBPRGKRZSA-N	306.456	3.906	0	50	DHAA	
Cc1c(C(=O)Nc2ccsc2)cnn1-c1ccc(F)cc1F	135353404	RCJQKHKPSPKZSI-UHFFFAOYSA-N	319.336	3.773	0	50	DHAA	
COc1ccccc1NC(=O)c1ccc(-c2ccccc2)n1C	151350067	KWCPNCLWOWCHLJ-UHFFFAOYSA-N	306.365	3.953	0	50	DHAA	
CC1(C)C[C@@H](NC(=O)c2ccc(Cl)c3cccnc23)CCO1	155560898	SKNNKAHERBJWMR-NSHDSACASA-N	318.804	3.576	0	50	DHAA	
CC(C)(C)OC(=O)NCc1ccc(F)cc1Br	169743832	IBAHCCLSLKSHEC-UHFFFAOYSA-N	304.159	3.613	0	50	DHAA	
Cc1noc(C)c1CC(=O)Nc1ccc(OC(C)C)cc1Cl	188340105	MSOGJBZJMHICQO-UHFFFAOYSA-N	322.792	3.913	0	50	DHAA	
CC[C@H](NC(=O)c1cccc2c1ccn2C)c1ccc(O)cc1	216187143	ZOZWOSYNXMEVOP-KRWDZBQOSA-N	308.381	3.765	0	50	DHAA	
O=C(c1c[nH]nc1C1CC1)N1CC[C@H](c2ccc(Cl)cc2)C1	225606230	RUPQCNXZLUOFLE-ZDUSSCGKSA-N	315.804	3.570	0	50	DHAA	
C[C@H](c1nc(C(C)(C)C)no1)N1CCC[C@@H](C(F)(F)F)C1	229114021	NEVQKUBIYZLIMZ-NXEZZACHSA-N	305.344	3.702	0	50	DHAA	
CCN1CC[C@@H](N(C)C(=O)Nc2cccc(Cl)c2)[C@@H](C)C1	229845370	XERPCEOYYPCOAF-SWLSCSKDSA-N	309.841	3.534	0	50	DHAA	
Cc1ccc2c(c1)N(Cc1nnc(C3CC3)n1C1CC1)C[C@@H](C)O2	253427418	TZTQWPKZNLUTHG-CYBMUJFWSA-N	324.428	3.586	0	50	DHAA	
O=C(CC[C@@H]1CCNC1)Nc1ccc2nc(C3CC3)sc2c1	261850893	OTXNHLLQNUWXGO-LLVKDONJSA-N	315.442	3.502	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCCN1C(=O)c1cc2ccccn2c1	281976786	YXTNAXUFAGFNGO-KRWDZBQOSA-N	322.412	3.523	0	50	DHAA	
C[C@]1(O)CCCC[C@H]1[C@H]1CCCN1C(=O)c1ccoc1C1CC1	284821008	BXLHFSKUJHZVRT-FCEWJHQRSA-N	317.429	3.703	0	50	DHAA	
Cc1nnc(CN2CCC[C@@H]2C[C@@H]2CCCc3ccccc32)n1C	365227487	KPSMYOSQEMLFLB-ZWKOTPCHSA-N	324.472	3.598	0	50	DHAA	
Cn1c(O)nc2ccc(-c3ccc([C@@H](N)C4CCC4)cc3)cc21	629713769	TZHHVDRNSQPLBF-SFHVURJKSA-N	307.397	3.746	0	50	DHAA	
C[C@@H](Sc1n[nH]c(-c2ccccc2)n1)C(=O)c1ccccc1	656497714	BWKBUQULWMIYFV-GFCCVEGCSA-N	309.394	3.835	0	50	DHAA	
Cc1nc(C)c(-c2cc(F)ccc2OC[C@@H]2CCOC2)s1	685942611	YCLLCQXHRYENJT-GFCCVEGCSA-N	307.390	3.981	0	50	DHAA	
CCONC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1	746583170	SZGREAXKQUQWSF-UHFFFAOYSA-N	316.304	3.510	0	50	DHAA	
Cc1c(NC(=O)CCCc2ccccc2)cccc1C(=O)N(C)C	952984002	SXDJETJPXDEWPZ-UHFFFAOYSA-N	324.424	3.658	0	50	DHAA	
C=CC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1	1335298076	AGMSOGOGCILZDA-UHFFFAOYSA-N	321.302	3.893	0	50	DHAA	
CN(CCN(C)C1CCCC1)c1nnc(-c2ccccc2)s1	1529168181	YSAZUSKBCVBTEZ-UHFFFAOYSA-N	316.474	3.516	0	50	DHAA	
C[C@@H](CN=c1cc[nH]c2cnccc12)Oc1ccc(Cl)cc1	2325855026	FDJVRQRBZOBWBZ-LBPRGKRZSA-N	313.788	3.585	0	50	DHAA	
Cc1cc(-c2cccc(Cn3ccnc3)c2)cc2nsnc12	2325855415	YKVFEPBATFMEJK-UHFFFAOYSA-N	306.394	3.912	0	50	DHAA	
COc1ccc(-c2noc(COc3ccc(C)c(C)c3)n2)cc1	279410	GIRAKXXFKUTSRO-UHFFFAOYSA-N	310.353	3.941	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1Cl)c1cccc(F)c1	452673	REENTBUJWWLVGZ-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2ccccc2SC)c1	581210	WHOHNWLNLSZKFL-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
Cc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1	2879149	HREQOUGNQJNFMP-UHFFFAOYSA-N	306.115	3.519	0	50	DHAA	
Clc1ccc(OCCNC[C@@H]2CCCO2)c2ccccc12	3003928	GKSQBUOGEYALMY-ZDUSSCGKSA-N	305.805	3.641	0	50	DHAA	
COC(=O)c1ccc(CN2CCCC[C@H]2c2cccnc2)cc1	4982722	ARZOOODAWDOBHI-SFHVURJKSA-N	310.397	3.595	0	50	DHAA	
C[C@@H](NC[C@@H](O)COc1ccc2ccccc2c1)c1ccccc1	5559758	OMMABXQBKXLFFT-OXQOHEQNSA-N	321.420	3.930	0	50	DHAA	
CCOC(=O)c1c(C)nn(-c2c(Cl)cccc2Cl)c1C	12336352	MICGKQTZVXSCDN-UHFFFAOYSA-N	313.184	3.973	0	50	DHAA	
CC(=O)c1cccc(NC(=S)Nc2cc(C)ccc2O)c1	17024974	KFAKCQSBYYJVQH-UHFFFAOYSA-N	300.383	3.712	0	50	DHAA	
COc1cccc2c1OC[C@H](NCc1cccc(SC)c1)C2	19792734	BASHLDFZBIMBDD-OAHLLOKOSA-N	315.438	3.510	0	50	DHAA	
COc1cc2c(cc1OC)CN(CCCc1ccccc1)CC2	23281566	KPRWPTLKWDWLRJ-UHFFFAOYSA-N	311.425	3.695	0	50	DHAA	
CCOC(=O)Cc1cccc(-c2ccc(C(=O)OCC)cc2)c1	85477228	XPURNHDUQKEISG-UHFFFAOYSA-N	312.365	3.636	0	50	DHAA	in-vitro
c1ccc2c(c1)Oc1c(cccc1-c1nc3c([nH]1)CCNC3)S2	97743041	DISSXWRVBWAUBF-UHFFFAOYSA-N	321.405	3.979	0	50	DHAA	
c1ccc(-c2ccnc(N[C@H]3CCc4ccccc4C3)n2)nc1	97805535	YFWAJHDIVCIYFB-INIZCTEOSA-N	302.381	3.508	0	50	DHAA	
COc1ccc(NC(=O)N[C@H]2CCCc3sccc32)c(C)n1	126471712	GTRLOYTXTGUMAL-ZDUSSCGKSA-N	317.414	3.659	0	50	DHAA	
Cn1cc(-c2csc(NC(=O)c3cc4ccccc4o3)n2)cn1	151036474	GJUFCBDLPBYYGC-UHFFFAOYSA-N	324.365	3.542	0	50	DHAA	
O=C(NC[C@H]1[C@H]2c3ccccc3C[C@H]21)c1cc2c(F)cccc2[nH]1	152483970	MRDBPJRTBBNVOK-OHNRDTAOSA-N	320.367	3.623	0	50	DHAA	
Cc1cc(Cl)c(C(=O)N[C@H](C)Cc2c(C)noc2C)cc1C	180830588	RYLUVTUDCWSHNE-LLVKDONJSA-N	320.820	3.923	0	50	DHAA	
CCC[C@H]1CCCCN1C(=O)NCc1ccc([C@H](C)O)cc1	185830105	KMOHHYGOCMRMLS-YOEHRIQHSA-N	304.434	3.604	0	50	DHAA	
Cc1ccc(NC(=O)CN2CCC[C@@H]2c2csc(C)n2)cc1	189853230	MTJGXRUAVFOSME-MRXNPFEDSA-N	315.442	3.536	0	50	DHAA	
C[C@@H](c1cc2ccccc2o1)N(C)C(=O)c1ccc(C(=O)O)o1	237604633	UITYXZGVIBBEFZ-JTQLQIEISA-N	313.309	3.557	0	50	DHAA	
CCCOc1ccc(CNCc2c(C)nn(CC)c2C)c(C)c1	242302375	YSBSKJUUNPVHHU-UHFFFAOYSA-N	315.461	3.907	0	50	DHAA	
CCc1cc(CN(C)Cc2cncn2C2CCCCC2)on1	244712754	KWMSUPIUQAXBHO-UHFFFAOYSA-N	302.422	3.571	0	50	DHAA	
CN(C(=O)c1cccc([C@@H]2CCOC2)c1)c1c(F)cccc1F	253416542	KGVYJUDDXRKHGF-CQSZACIVSA-N	317.335	3.745	0	50	DHAA	
Cc1coc2ccc(NC(=O)N[C@H](C)C3=CCN(C)CC3)cc12	274829715	HDNXRHCQIQNQRL-CYBMUJFWSA-N	313.401	3.513	0	50	DHAA	
Cc1ccc2ccccc2c1CN1CCCN(C(=O)C2CC2)CC1	275463212	NGJZHKSBBFOGCE-UHFFFAOYSA-N	322.452	3.593	0	50	DHAA	
c1ccc(-c2nnc(COc3ccc4cncnc4c3)s2)cc1	361760029	NBZDIRFEHFKAHP-UHFFFAOYSA-N	320.377	3.727	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1cc2[nH]ccc2cc1C	444456456	OBYLTZDRQZINNF-UHFFFAOYSA-N	310.353	3.746	0	50	DHAA	
CC(C)CCCC(=O)NC[C@@H]1CCO[C@H]1c1ccc(F)cc1	450860017	NKXCOPGUTZKLFW-YJBOKZPZSA-N	307.409	3.846	0	50	DHAA	
Cc1ccc(N2CCC(NCc3cnc(C)c(C)c3)CC2)cc1	1506408668	OGFQQJXCZWGMSY-UHFFFAOYSA-N	309.457	3.765	0	50	DHAA	
Cc1nn(C)c(Cl)c1CN(C)Cc1cc2cc(F)ccc2[nH]1	1506428741	QBAYQUDUGNFIBD-UHFFFAOYSA-N	320.799	3.634	0	50	DHAA	
CC(C)c1nc(CN(C)C(=O)c2cccc3c2COC3)cs1	2100540994	SPKPOIZYKXPRDA-UHFFFAOYSA-N	316.426	3.569	0	50	DHAA	
CCC1(C)CCC(NC(=O)N[C@H]2C[C@H](OC(C)(C)C)C2)CC1	2325829807	SOOBRGQJSYSSOW-NGPHNNASSA-N	310.482	3.991	0	50	DHAA	
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCCC1	79424	GVANEULOCHZRLD-UHFFFAOYSA-N	304.777	3.930	0	50	DHAA	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1	236891	QQQYTWIFVNKMRW-UHFFFAOYSA-N	310.687	3.580	0	50	DHAA	endogenous,in-man
COc1ccc([C@@H]2S[C@H](C)C(=O)N2Cc2ccccc2)cc1	248576	YNFSHAWIKOYAHW-ACJLOTCBSA-N	313.422	3.858	0	50	DHAA	
COc1ccccc1OCc1cccc(C(=O)NCC(C)C)c1	467689	WMQJPWHVUGZVPP-UHFFFAOYSA-N	313.397	3.660	0	50	DHAA	
O=C(/C=C/c1ccc(F)cc1)NCCc1cccc(Cl)c1	474079	CXDKKLDUQPBNES-RMKNXTFCSA-N	303.764	3.851	0	50	DHAA	
COc1cccc(CN[C@H](C)CCc2ccc(O)cc2)c1OC	757580	CPNBMKBKJOZEPP-CQSZACIVSA-N	315.413	3.520	0	50	DHAA	
COc1ccccc1CC(=O)Nc1cccc(Br)c1	1206057	ZDXIJDWTXXJPCH-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C[C@H](O)COc1ccccc1C(C)(C)C	5049800	HNHQAOOBEYWCDN-ZACQAIPSSA-N	319.489	3.987	0	50	DHAA	
CCCCc1ccc(NC(=O)N2CCN(CCC)CC2)cc1	6725532	LBGOCRYBIHANOK-UHFFFAOYSA-N	303.450	3.589	0	50	DHAA	
Cc1cc(=O)n2c3ccccc3nc2n1Cc1cccc(Cl)c1	12653406	NNHOSCYZSRFWPR-UHFFFAOYSA-N	323.783	3.659	0	50	DHAA	
O=C(NCCCc1ccccc1)c1ccc(CN2CCCC2)cc1	13674276	CMHRQFNVRQNLNP-UHFFFAOYSA-N	322.452	3.645	0	50	DHAA	
CCC(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1C	31112978	NAPWQDBCQZWLIU-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
O=C(Nc1ccccc1Cl)c1ccc(Cn2ccnc2)cc1	38833793	MYNZINXFAPRIMS-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
COc1ccccc1CC(=O)N(Cc1cccc(C)c1)C(C)C	55042598	OPKNSGQPPVFIIV-UHFFFAOYSA-N	311.425	3.983	0	50	DHAA	
Cc1oc(-c2ccco2)nc1COc1cccc2c1OCCO2	67847292	BVLHWTWRZAYZRG-UHFFFAOYSA-N	313.309	3.593	0	50	DHAA	
CC(C)Cc1ccc(CN2CCC(N3CCCC3=O)CC2)s1	71422317	AHLRHOOSEQOJDP-UHFFFAOYSA-N	320.502	3.533	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71751770	QOQKHRGRXXBPHL-HNNXBMFYSA-N	300.377	3.639	0	50	DHAA	
O=C(Nc1cccc2ncccc12)c1ccccc1[C@@H]1CCNC1	72158808	FXUQJQKFWNRDAC-CQSZACIVSA-N	317.392	3.564	0	50	DHAA	
CC(C)c1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n(C)n1	82160518	NOVWAYSCKXQBRS-FZKQIMNGSA-N	303.450	3.584	0	50	DHAA	
CCN(CC)[C@H]1CCN(C(=O)Nc2c(C)cc(C)cc2C)C1	96132000	OWUDTRTUIWEBCW-INIZCTEOSA-N	303.450	3.560	0	50	DHAA	
O=C(Nc1nccc2ccncc12)c1ccc(Cl)c(F)c1	170614291	KHXLRBPHQFUSIV-UHFFFAOYSA-N	301.708	3.675	0	50	DHAA	
COc1ccc(F)c(F)c1CN1CCC[C@H]1c1nccs1	215631516	JPQFJQWAPXXPBY-LBPRGKRZSA-N	310.369	3.767	0	50	DHAA	
Cc1ccc(NC(=O)NC[C@@H](C)N2CCCC[C@H]2C)cc1C	241126055	JJDTVWSSVQVCEN-HZPDHXFCSA-N	303.450	3.688	0	50	DHAA	
Cn1cc([C@H](N[C@@H]2CCC[C@@H](C3CC3)C2)C(F)(F)F)cn1	253427747	AMTVNFSSTNULLH-BNOWGMLFSA-N	301.356	3.582	0	50	DHAA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2CO	257345871	LZQLIEBYTFBACW-ADVLRGOMSA-N	304.474	3.919	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](c2noc([C@@H](C)NC(=O)c3ccoc3)n2)C1	274066681	QKZCVMYPWYTUKB-CZXHOFHRSA-N	317.389	3.693	0	50	DHAA	
Cc1nc(CCCC(=O)N2CC3(CCC3)[C@H]2C(C)C)cs1	359183004	CNHXTZHTRJITRN-MRXNPFEDSA-N	306.475	3.811	0	50	DHAA	
Cc1cc(CN)cc(NC(=O)[C@H]2C[C@@H]2c2ccccc2Cl)c1	457371162	ISKWHOXYSDKHAU-CVEARBPZSA-N	314.816	3.849	0	50	DHAA	
O=C1N[C@@H]2CCCC[C@@H]2C[C@H]1SCC[C@H]1CC1(Cl)Cl	818155773	BHNNRYLNCJRJGK-WRWGMCAJSA-N	322.301	3.751	0	50	DHAA	
CSc1cc(C(=O)NCC[C@H]2CCC(F)(F)C2)c(C)o1	889994903	DVCBFQOPYLQXLA-SNVBAGLBSA-N	303.374	3.865	0	50	DHAA	
CC(C)=CCC/C(C)=C/CN1CCC(CNC(=O)C2CC2)CC1	952860320	METVUMPQNRMYBC-RQZCQDPDSA-N	318.505	3.917	0	50	DHAA	
Fc1ccccc1-c1nnc2n1CCCC[C@@H]2C1CCOCC1	952883480	NZXJGOMITRQPON-CQSZACIVSA-N	315.392	3.778	0	50	DHAA	
Cc1ccc(CN(Cc2c(C)nn(C)c2C)C2CC2)c(F)c1F	952981147	VAMOPJHOSKEGPX-UHFFFAOYSA-N	319.399	3.788	0	50	DHAA	
Cc1nc2cc(-c3ncccc3C(=O)N3CCCC3)ccc2s1	1243935564	WXKSMRCCRNVRDA-UHFFFAOYSA-N	323.421	3.903	0	50	DHAA	
Cc1nc(NCC(C)(C)c2ccncc2)cc(C(F)(F)F)n1	1336562999	XNJYNNRUASJHSD-UHFFFAOYSA-N	310.323	3.589	0	50	DHAA	
c1cc([C@@H]2CC23CCOCC3)nc(-n2cnc3ccccc32)c1	1875272750	JDRUCUDSOMUFLO-AWEZNQCLSA-N	305.381	3.705	0	50	DHAA	
CCCc1nc(-c2cc3ccccc3cn2)nn1C12CC(C1)C2	1875348236	KCLKOFHVRLBQDG-UHFFFAOYSA-N	304.397	3.955	0	50	DHAA	
C[C@H](C(=O)N1CCc2ccncc21)c1ccc(F)c(Cl)c1	2325769932	VJUIPAVTSQCXAR-JTQLQIEISA-N	304.752	3.567	0	50	DHAA	
Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)s1	117906	MVYKXJXFTFFIJF-UHFFFAOYSA-N	301.820	3.819	0	50	DHAA	
CCSc1nc2ccccc2c(=O)n1[C@H]1CCOC(C)(C)C1	119069	MNUVAPKIVPKSJE-LBPRGKRZSA-N	318.442	3.639	0	50	DHAA	
O=C(Cc1ccccc1)Nc1nnc(C2CCCCC2)s1	149473	LVKWKXWWMJPGJR-UHFFFAOYSA-N	301.415	3.767	0	50	DHAA	
COc1ccc(-c2nc(NC(=O)c3ccco3)sc2C)cc1	260314	KKEBNHQLHFZOHD-UHFFFAOYSA-N	314.366	3.972	0	50	DHAA	
COc1ccc(C(=O)Nc2ccccc2OC(F)(F)F)cc1	287169	XVGVRVBWRQWNKC-UHFFFAOYSA-N	311.259	3.846	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1	291417	SZDOORBJDNLPSL-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Nc2ccccc2)cc1)C1CC1	358907	IKXGMBRMZAMOJJ-UHFFFAOYSA-N	311.410	3.653	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1	2738511	CIXFZFMWAKNTLF-RNFRBKRXSA-N	307.262	3.500	0	50	DHAA	
Cc1nn(C)c(C(=O)N2c3ccc(F)cc3CC[C@H]2C)c1Cl	2761616	OOYPXWJVTUPMBX-SECBINFHSA-N	321.783	3.503	0	50	DHAA	
Cc1ccc2c(CC(=O)Nc3ccc4c(c3)OCCO4)coc2c1	3524884	YJOWCMWEULBXAK-UHFFFAOYSA-N	323.348	3.694	0	50	DHAA	
CCCN1C(=O)c2cccc3c(N4CCCCC4)ccc(c23)C1=O	4918836	HQMQFHFVFAVFDV-UHFFFAOYSA-N	322.408	3.836	0	50	DHAA	
CCn1ccc(C(=O)Nc2ccccc2Cc2ccccc2)n1	6726125	WTWCZWVPSDNZMK-UHFFFAOYSA-N	305.381	3.746	0	50	DHAA	
O=c1[nH]c(SCc2cccc3ccccc23)nc2c1CCC2	11902999	DNVICDMVLQIVAY-UHFFFAOYSA-N	308.406	3.704	0	50	DHAA	
CNC(=O)c1cc(-c2cccc(-c3cc[nH]n3)c2)ccc1Cl	19219643	NTDVIDRHNAZUJB-UHFFFAOYSA-N	311.772	3.757	0	50	DHAA	
COC(=O)c1ccc(N2CC[C@H](c3ccccc3Cl)C2)nc1	32498421	LMBMFZWBWCWUNP-ZDUSSCGKSA-N	316.788	3.516	0	50	DHAA	
CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCN(c2ccccc2F)CC1	100417661	DWORYWPMJJJGIC-DLBZAZTESA-N	314.448	3.940	0	50	DHAA	
Cc1cccc(-c2nnc([C@H](C)N(C)Cc3cscn3)o2)c1	138710728	IAAZBECRDFSGAC-LBPRGKRZSA-N	314.414	3.695	0	50	DHAA	
Cn1cnnc1CSc1ccc(Cl)c(C(F)(F)F)c1	170609847	CYFLLTLGUFKUJG-UHFFFAOYSA-N	307.728	3.780	0	50	DHAA	
O=C(Nc1ccc2c(c1)oc1ccccc12)c1cccc(=O)[nH]1	170617907	OFKUENOKJAZCED-UHFFFAOYSA-N	304.305	3.527	0	50	DHAA	
CC(C)c1nc(CN2CCC([C@@H](O)c3cccs3)CC2)co1	215750271	AOOMNCLKMVYATK-MRXNPFEDSA-N	320.458	3.805	0	50	DHAA	
CC[C@@H](NC(=O)CCCC(=O)c1ccccc1)c1nccs1	218985802	RVTQOIMMRFCRHJ-CQSZACIVSA-N	316.426	3.764	0	50	DHAA	
Cc1ccccc1[C@@H](C)N(CC(C)C)C(=O)Cc1ccn(C)n1	252492287	MHIRSIFLADYNES-MRXNPFEDSA-N	313.445	3.517	0	50	DHAA	
CC1(C)OC[C@H](CCOC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)O1	252517170	BGHRKSKSXNPMNS-KKUMJFAQSA-N	324.804	3.528	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)n(C)n1	253393774	VNGPXUURFQLMEM-HOCLYGCPSA-N	303.450	3.728	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(C)n1C(F)F)c1cc(C)ccn1	299758118	CKUCFXPYUGJIHZ-GFCCVEGCSA-N	307.344	3.776	0	50	DHAA	
CC(C)O[C@H]1C[C@H](N[C@@H]2CCC(O)=N[C@H]2C(C)(C)C)C1(C)C	329156423	CRRLQGOLWYFITL-ORIJERBGSA-N	310.482	3.702	0	50	DHAA	
CC1(C)CC[C@H](C(=O)Nc2nc3cc(Cl)ccc3s2)O1	331742339	BFWRSPUWAJOVNT-SNVBAGLBSA-N	310.806	3.846	0	50	DHAA	
Cc1cc(Cl)ccc1-c1noc(CNC(=O)OC(C)(C)C)n1	390755058	VDFRNQGZWZZJKU-UHFFFAOYSA-N	323.780	3.723	0	50	DHAA	
Cc1ccsc1[C@H](CO)N[C@H](C)c1ccc(C(F)F)nc1	657923108	QQXYUNHCPRKYHL-MFKMUULPSA-N	312.385	3.773	0	50	DHAA	
Cc1csc2ncnc(N[C@H](c3cnn(C)c3)C(C)(C)C)c12	665705826	ZKYSSNCAFBQKJE-CYBMUJFWSA-N	315.446	3.933	0	50	DHAA	
CC[C@@H](C)n1ncc(NC(=S)Nc2cccc(OC)c2)c1C	790353853	ZKWFKFWSQHCUGM-LLVKDONJSA-N	318.446	3.980	0	50	DHAA	
COc1cc(-c2noc([C@H](O)C3CCCCCCC3)n2)sn1	904100258	PJVIHLAOQZTJMJ-CYBMUJFWSA-N	323.418	3.596	0	50	DHAA	
CC(=O)N[C@@H]1C(=S)N2c3c(cc(C)cc31)C(C)=CC2(C)C	1740816731	QWAPSRNDNYEQND-AWEZNQCLSA-N	300.427	3.515	0	50	DHAA	
C[C@H]1c2sccc2CCN1C(=O)Nc1cnc2c(c1)CCC2	1875270037	UCKJHFMSBDMSPM-NSHDSACASA-N	313.426	3.783	0	50	DHAA	
Clc1c[nH]ccc1=NC1(CCOCc2ccccc2)CC1	1875273478	AFOUFGVLGXNNBI-UHFFFAOYSA-N	302.805	3.708	0	50	DHAA	
CC(C)(O)c1nc(C2CCCCC2)c(-c2cc[nH]c(=N)c2)s1	1875330885	GYWNLNQASIPIOJ-UHFFFAOYSA-N	317.458	3.893	0	50	DHAA	
O=C(c1cc(F)cc2cc[nH]c12)N1CC[C@@H](c2ccccc2)C1	1875336797	MQVLVXJEVJHAEW-OAHLLOKOSA-N	308.356	3.937	0	50	DHAA	
Brc1c(OCc2cccnc2)ccc2ncccc12	2325855632	ISGOJDPCHKLTPR-UHFFFAOYSA-N	315.170	3.971	0	50	DHAA	
CC(C)COC(=O)c1ccc(NC(=O)c2cccs2)cc1	48279	DHOXGBMDKCUQSL-UHFFFAOYSA-N	303.383	3.813	0	50	DHAA	
Cc1cc(OCc2nc(-c3ccccn3)no2)cc(C)c1Cl	91999	VGDLCVTXTXYTFC-UHFFFAOYSA-N	315.760	3.981	0	50	DHAA	
Cn1cc(Cl)c(C(=O)Nc2cccc(Cl)c2Cl)n1	467990	YNBXFDKKWNTDBO-UHFFFAOYSA-N	304.564	3.633	0	50	DHAA	
OCc1cc(Br)ccc1OCc1ccccc1F	474918	OTVPYTAIVQOVDD-UHFFFAOYSA-N	311.150	3.660	0	50	DHAA	
OCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl	572662	WJGUARRIXHQBDZ-UHFFFAOYSA-N	307.180	3.884	0	50	DHAA	
CC(=O)c1cccc(NC(=O)Nc2cc(C(C)(C)C)on2)c1	609814	BWZYYXQGBVHXSQ-UHFFFAOYSA-N	301.346	3.819	0	50	DHAA	
O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1ccccc1	1057020	FECVWTWBRSSNCK-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1OC	1190396	IOXGPLIIBYMMPF-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCc1ccc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)cc1	2713334	AKLCXEZHTYBKNZ-UHFFFAOYSA-N	324.359	3.530	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)c1cccs1	4814290	QPMWMJVPGFQQNX-UHFFFAOYSA-N	302.399	3.530	0	50	DHAA	
COc1ccc2nc(SCc3ccccc3OC)[nH]c2c1	5687041	OSMBPIDSSSRSOX-UHFFFAOYSA-N	300.383	3.872	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)N[C@@H](C)[C@H]1CCCO1	6731326	KNQKZKNFAMFPCX-XJKSGUPXSA-N	313.397	3.536	0	50	DHAA	
C[C@H](Sc1ccc2ccccc2n1)C(=O)Nc1nccs1	11907378	XMPFJYPUNYKBFM-JTQLQIEISA-N	315.423	3.811	0	50	DHAA	
CC(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1	13594968	MOXDIDMIYXSCGZ-QGZVFWFLSA-N	323.392	3.920	0	50	DHAA	
Cc1ccc(NC(=O)COc2cc(Cl)ccc2Cl)nc1	13746160	NRMZMMLZDRGTJV-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
CC(=O)[C@@H]1CCCN(Cc2nc(-c3ccc(C)cc3)oc2C)C1	19742544	DITNPLNWQDQLCX-QGZVFWFLSA-N	312.413	3.759	0	50	DHAA	
Cc1cccc(-c2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)c1	20417574	QXFXTTXEZXRDNW-ZIAGYGMSSA-N	302.443	3.728	0	50	DHAA	
Cc1cc(C)c(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc1C	67965608	DXBMEDHYAFIMGD-UHFFFAOYSA-N	323.440	3.855	0	50	DHAA	
O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(c2ccncc2)CC1	67981772	XKKWNVVTIOAZEW-RBUKOAKNSA-N	306.409	3.591	0	50	DHAA	
COc1ccnc(-c2cc(O)cc(CC[C@H]3CCCCN3)c2)c1	72174002	VLEZOHVAXIAMJM-MRXNPFEDSA-N	312.413	3.538	0	50	DHAA	
CC(C)n1cc(NC(=O)c2ccc(N3CCCCC3)cc2)cn1	81941020	LGQUIHKXDCEKKR-UHFFFAOYSA-N	312.417	3.707	0	50	DHAA	
CC(C)c1ccnc(N2CCC[C@@H](C(=O)c3ccccc3)C2)n1	91504471	OJCAGJCYYNJPHO-MRXNPFEDSA-N	309.413	3.699	0	50	DHAA	
COc1ccc(Cl)cc1C[S@](=O)CCc1cccs1	170610914	DNIRFXUOZOWZDL-LJQANCHMSA-N	314.859	3.902	0	50	DHAA	
CN(Cc1ccc2cc(Cl)ccc2n1)C[C@@H]1CCCCO1	215135067	YJSHHFDFEYHPJX-INIZCTEOSA-N	304.821	3.889	0	50	DHAA	
CCO[C@@H]1C[C@H](N(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C12CCCC2	225382899	GXYFQBYTQFWRSI-ZOFXXKQRSA-N	305.462	3.619	0	50	DHAA	
Cc1ccc(F)cc1CN1CC[C@@H](OCc2c(C)noc2C)C1	225466219	OAORRPKQJJAVOK-QGZVFWFLSA-N	318.392	3.530	0	50	DHAA	
O=C(O)c1ccc(C(=O)Nc2cccc(Nc3ccccc3)c2)o1	238055182	JGFCWNMMQQPKSP-UHFFFAOYSA-N	322.320	3.974	0	50	DHAA	
CCOc1ccc(CNc2cccc3c2OCC[C@H]3O)cc1F	241897374	TYENZGZEAQHYBH-MRXNPFEDSA-N	317.360	3.652	0	50	DHAA	
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1Br	260858914	JCACJWGXUJKEPF-UHFFFAOYSA-N	302.555	3.761	0	50	DHAA	
COc1ccc(C(=O)N[C@H](CC(C)C)c2cccnc2)c(C)c1	299796722	RVIOHMATKDOODZ-GOSISDBHSA-N	312.413	3.916	0	50	DHAA	
C[C@@H](C(=O)Nc1ccc2oc(C(=O)O)cc2c1)c1cccs1	439990385	PFIWXYUGZTUAGB-SECBINFHSA-N	315.350	3.935	0	50	DHAA	
C[C@H]1CC[C@H](C(=O)N[C@H](Cn2ccnc2)c2ccccc2)CC1	584902326	XTRBUWGUPGRNJR-KBAYOESNSA-N	311.429	3.567	0	50	DHAA	
CCC(CC)n1nccc1NC(=O)c1ccc(OC)c(C)c1	1506399981	GLILQHQJJPVYMB-UHFFFAOYSA-N	301.390	3.814	0	50	DHAA	
C[C@@H](C1CC1)N(CC1CC1)C(=O)c1cccc(-c2ccncc2)n1	2325807157	FDZKKWUBUKLHMS-AWEZNQCLSA-N	321.424	3.794	0	50	DHAA	
CCn1c(-c2cc3c(C)cccc3[nH]2)nnc1N1CC[C@@H](C)C1	2325865343	YTNLQHBJSYVQJY-GFCCVEGCSA-N	309.417	3.601	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C[C@@H](C)O1	133935	QHCGOCLCVWCKGA-RKDXNWHRSA-N	303.189	3.635	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1cc(C)ccc1C)CC(=O)N2	611910	HZXPPDMHVYOZMN-AWEZNQCLSA-N	311.381	3.795	0	50	DHAA	
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1CCCCC1	911898	KAHQPRLJGKTPAH-UHFFFAOYSA-N	314.429	3.832	0	50	DHAA	
COc1cccc(C(=O)c2ncc(C(F)(F)F)cc2Cl)c1	1388219	DKERSMNRMLLQMN-UHFFFAOYSA-N	315.678	3.993	0	50	DHAA	
Nn1c(SCc2ccccc2Cl)nnc1-c1cccs1	1406871	QGFDKHAVAAIMFB-UHFFFAOYSA-N	322.846	3.666	0	50	DHAA	
CC[C@@H](c1ccccc1)c1nn2c(-c3cccnc3)nnc2s1	4511754	ZIQXNLKXNAOZRK-AWEZNQCLSA-N	321.409	3.790	0	50	DHAA	
CC[C@H](c1ccccc1)c1nn2c(-c3cccnc3)nnc2s1	4511755	ZIQXNLKXNAOZRK-CQSZACIVSA-N	321.409	3.790	0	50	DHAA	
Cc1cc(=O)oc2cc(NC(=S)NC3CCCCC3)ccc12	7561319	MLPWBZSRWPQRSL-UHFFFAOYSA-N	316.426	3.721	0	50	DHAA	
CC(C)CC(=O)N[C@H]1CCCc2nc(-c3ccccc3)ncc21	12711458	FREUJUUXBOGLBC-INIZCTEOSA-N	309.413	3.683	0	50	DHAA	
Cc1cc(OCc2ccc(F)cc2)nc(-c2ccccc2O)n1	13126623	XCSNIRGZWNEWHW-UHFFFAOYSA-N	310.328	3.876	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(C)CC2	22342576	PVAPGFSGANFBLO-GOSISDBHSA-N	317.816	3.935	0	50	DHAA	
CCN1CCN(Cc2ccc(-c3ccccc3Cl)o2)CC1	22455174	BOWNOXGOZMNBOO-UHFFFAOYSA-N	304.821	3.738	0	50	DHAA	
Cc1ccc(-c2nccn2[C@H](C)c2nc(-c3ccccn3)no2)o1	71762013	DKYQFZXPNVUCJY-GFCCVEGCSA-N	321.340	3.506	0	50	DHAA	
Cc1cc(N(C)CC2CCN(Cc3ccccc3)CC2)ccn1	95507985	CGQSYDMVURQJKW-UHFFFAOYSA-N	309.457	3.738	0	50	DHAA	
COCCOc1cccc(NC(=O)N[C@@H](C)c2ccsc2)c1	96132105	YKBGVDWWTHTOGX-LBPRGKRZSA-N	320.414	3.656	0	50	DHAA	
CCN(CC)C(=O)c1ccc(-c2c(OC)cc(C)cc2OC)o1	96151235	YFBDFKXCDXDRAB-UHFFFAOYSA-N	317.385	3.754	0	50	DHAA	
COC[C@@H](C)c1nc(-c2ccc(OC)cc2OC)c(C)s1	129537324	OSUYKJBBJPIBHC-SNVBAGLBSA-N	307.415	3.886	0	50	DHAA	
Cc1ccc(-c2nnc(SCCCn3ccnc3)o2)c(C)c1	180436839	ZVDCGPJYFOYULX-UHFFFAOYSA-N	314.414	3.732	0	50	DHAA	
COc1ccc2c(c1)[C@@H](NCc1cc(C)no1)CCCS2	187964199	BNNKFLAGXGHEIV-HNNXBMFYSA-N	304.415	3.708	0	50	DHAA	
O=C(N[C@@H]1CCCc2c(O)cccc21)c1ccc2cc[nH]c2c1	190266230	BRSABDDFCUGGBJ-MRXNPFEDSA-N	306.365	3.681	0	50	DHAA	
C=Cn1cc(CNc2ccc(-c3cn4c(n3)CCCC4)cc2)cn1	194138830	HAVRZZSPGVLQLT-UHFFFAOYSA-N	319.412	3.796	0	50	DHAA	
CCOc1ccc(CN2CCCC[C@@H]2c2cc(C)on2)cn1	216242484	XWRHATSDLNCLKS-MRXNPFEDSA-N	301.390	3.504	0	50	DHAA	
Cc1nc(CNC(=O)c2ccc(-c3ccco3)cc2)sc1C	222307180	QWXMOWUKBIUXJN-UHFFFAOYSA-N	312.394	3.950	0	50	DHAA	
COc1ccc(NC(=O)c2cocn2)c(OCc2ccccc2)c1	225487907	JFZRVAFJFIXYAJ-UHFFFAOYSA-N	324.336	3.515	0	50	DHAA	
O=C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	261508018	OYEFVOAGFGOPPJ-UHFFFAOYSA-N	307.349	3.558	0	50	DHAA	in-vitro
C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1Cc1ccc(C(=O)O)cc1	263582986	ZHURRPHUOSXBDU-CXAGYDPISA-N	313.372	3.902	0	50	DHAA	
CCSc1ccc(NC(=O)N(C)C[C@@H]2CCCCO2)cc1	299779372	VGINBGWYMYGCKO-AWEZNQCLSA-N	308.447	3.831	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1[C@@H](C)c2ccc(F)cc2C[C@H]1C	355014081	QHTQMUSEGYUDTB-PWSUYJOCSA-N	316.376	3.507	0	50	DHAA	
CN(C(=O)[C@@H]1C[C@H]1c1ccc2ccccc2c1)[C@@H]1CCCNCC1	364640275	GTISROABBCNHFJ-HSALFYBXSA-N	322.452	3.544	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC[C@H]2c2nc3ccccc3o2)n1C	371975210	SRKGIVTVQYHFNB-HNNXBMFYSA-N	323.396	3.842	0	50	DHAA	
Oc1ccc(-c2noc(C3(c4cccc(F)c4)CC3)n2)c(F)c1	445456677	PRTZJQJLCQEZSV-UHFFFAOYSA-N	314.291	3.800	0	50	DHAA	
CCc1ccc(C2=NN([C@@H]3CCOC(C)(C)C3)C(=O)CC2)cc1	634621401	GUYKKKUZTQNYSA-MRXNPFEDSA-N	314.429	3.533	0	50	DHAA	
CCCc1nc(C)c(CNC(=O)c2nc(C(C)C)cs2)s1	670446920	YRVZXGAVGHIOTI-UHFFFAOYSA-N	323.487	3.914	0	50	DHAA	
O=C(c1cc2c(ccc3ccccc32)[nH]1)N1Cc2ccncc2C1	816581885	MZYVRYXKPOKRAL-UHFFFAOYSA-N	313.360	3.872	0	50	DHAA	
O[C@@H]1C[C@@H](NCc2cccc(COc3ccccc3)c2)C12CCC2	1461643848	HAJAJANWBRNNHY-WOJBJXKFSA-N	323.436	3.659	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N1CCC[C@]2(CCC[C@H]2O)C1	1704300677	ULCJDCGNXKCIEU-RHSMWYFYSA-N	322.836	3.807	0	50	DHAA	
CCCSCc1nnc2sc(-c3ccccc3C)nn12	1775972178	KZNYEWBUHBYTSO-UHFFFAOYSA-N	304.444	3.804	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)N=c3cc(C4CCC4)[nH][nH]3)c(C)c2c1	1875246450	HPDPMKQCRHONTN-UHFFFAOYSA-N	322.412	3.758	0	50	DHAA	
O=C(/C=C/c1ccncc1)OCCOc1cccc2ccccc12	2325722657	XDUOGEAASBYJES-CMDGGOBGSA-N	319.360	3.870	0	50	DHAA	
O=C(Oc1cccc(OC2CC2)c1)C1(c2cccnc2)CCC1	2325790685	AATJKSFARLHBHR-UHFFFAOYSA-N	309.365	3.650	0	50	DHAA	
Cc1ccc(-c2ccc(Cn3cc(CO)cn3)cc2)c(F)c1F	2325843993	VVLMBBZZOCMFME-UHFFFAOYSA-N	314.335	3.677	0	50	DHAA	
CC(C)Oc1nccn2c(-c3cccc4cccnc34)cnc12	2356154754	INCXUVKFETYUOP-UHFFFAOYSA-N	304.353	3.732	0	50	DHAA	
Cc1ccc(Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1	310481	STVSGAKJQYFIFN-UHFFFAOYSA-N	310.422	3.612	0	50	DHAA	
COc1ccc(-c2cc(=O)oc3cc(O)c(Cl)cc23)cc1	451565	UQEXYUTXLTZVIN-UHFFFAOYSA-N	302.713	3.828	0	50	DHAA	biogenic
COc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCC5)cc1	545767	WXMQDHSXXZTPEY-UHFFFAOYSA-N	322.393	3.503	0	50	DHAA	
COc1cccc(-c2cc(C(F)(F)F)n3nc(C)cc3n2)c1	618988	SCMIMKNLYGDCCE-UHFFFAOYSA-N	307.275	3.732	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1	859312	MLIYNQBULNRUFY-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
CCOC(=O)OC1(Cc2cccc(Cl)c2)CCN(C)CC1	2529374	SMQBUAOZEZPTFZ-UHFFFAOYSA-N	311.809	3.520	0	50	DHAA	
CC(C)N(CCOc1ccc(Br)cc1)C(C)C	2585695	ZBQQRPFYLMVOQH-UHFFFAOYSA-N	300.240	3.947	0	50	DHAA	
Cc1cc(C)c(C)c(OCCOCCN2CCC(C)CC2)c1	2956378	MUPIVVKBSMWHOW-UHFFFAOYSA-N	305.462	3.739	0	50	DHAA	
Cc1cc(Cl)c(OCCOCCNC(C)C)c(Cl)c1	2975059	NRWOBRSNDIVEES-UHFFFAOYSA-N	306.233	3.695	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@@H]3C)no2)cc1	3907815	VSOZOGZIIHRAFA-STQMWFEESA-N	314.385	3.753	0	50	DHAA	
O=C(Nc1nnc(C2CCCC2)s1)Nc1ccccc1F	8738755	ZRZOQIPCYZGGFF-UHFFFAOYSA-N	306.366	3.979	0	50	DHAA	
O=C(c1ccoc1)N1CCC[C@@H](CCc2cccc(F)c2)C1	12073864	DPEGZCGFDSHGKD-HNNXBMFYSA-N	301.361	3.904	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)NCC2	20010341	NYOFLAMHIMULAO-QGZVFWFLSA-N	303.789	3.592	0	50	DHAA	
Cc1ncsc1CCCNCC[C@H](C)CCCC(C)(C)O	32603545	RKVGMMBSQOTYKD-CQSZACIVSA-N	312.523	3.941	0	50	DHAA	
CC[C@H](C)N(Cc1ccccc1F)C(=O)c1sc(N)nc1C	55098754	LTPDVSUSZFBJHQ-JTQLQIEISA-N	321.421	3.614	0	50	DHAA	
CCCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C	55414901	CZUCQSIUBQWSNU-UHFFFAOYSA-N	306.431	3.724	0	50	DHAA	
COC(=O)c1cc(F)cc(-c2ccc(C(=O)OC)c(Cl)c2)c1	85477270	UUJJKQKQZMESAZ-UHFFFAOYSA-N	322.719	3.719	0	50	DHAA	in-vitro
O=C(C[C@@H]1CCc2ccccc21)NCCc1c[nH]c2ccccc12	91664321	RHZSZPZYBQEEJG-INIZCTEOSA-N	318.420	3.947	0	50	DHAA	
CCCN(Cc1nccn1C)C(=O)c1ccc2sccc2c1	91665592	NFDDDZWYCLONAC-UHFFFAOYSA-N	313.426	3.687	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCCC[C@@H]2c2ccncc2)no1	154112902	KXTPSMGJUJJEDR-MRXNPFEDSA-N	313.401	3.951	0	50	DHAA	
CN1CCC(OC(=O)C2(c3ccccc3)CCCCC2)CC1	167111353	TZCFGPRZRDKZAX-UHFFFAOYSA-N	301.430	3.526	0	50	DHAA	
O=C(c1ccncc1)N1CCC[C@H](c2ccc(Cl)cc2)C1	223095845	KGFRHDVRSYDKKB-HNNXBMFYSA-N	300.789	3.755	0	50	DHAA	
Fc1ccc2c(NCCc3nccn3C(F)F)ccnc2c1	225385833	CELFQDHAOALIBQ-UHFFFAOYSA-N	306.291	3.620	0	50	DHAA	
C[C@H](OC(=O)[C@H]1C[C@H]1c1ccccc1Cl)C1CCOCC1	246424236	VUYDDPCJCOROBQ-CQDKDKBSSA-N	308.805	3.802	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2ccsc2)c(F)c1	262444690	TZUKMGJTXYNQFZ-CQSZACIVSA-N	319.357	3.563	0	50	DHAA	
CCc1ccc2occ(C(=O)N3CC[C@@H]4[C@H](C3)C4(F)F)c2c1	408517548	KHKFIIHMRCUMTM-KGLIPLIRSA-N	305.324	3.722	0	50	DHAA	
COc1ccc2oc([C@@H](C)NCc3ccc(C)nn3)c(C)c2c1	414328775	CPGSOOFFURZMLZ-CYBMUJFWSA-N	311.385	3.699	0	50	DHAA	
COc1ccc(-c2cnn([C@@H]3CCCCO3)c2)c2cccnc12	426490347	SFXPWKVIAICDFU-KRWDZBQOSA-N	309.369	3.806	0	50	DHAA	
Cc1cc(-c2ccc([C@@H](C)N3CCOCC3)cc2)cn2ccnc12	426632938	VIEVEJVNGUYYQI-MRXNPFEDSA-N	321.424	3.703	0	50	DHAA	
Cc1cccnc1[C@H](NC(=O)CCCc1ccccc1)C1CC1	534634114	FHYYRRQAYKKLMF-HXUWFJFHSA-N	308.425	3.980	0	50	DHAA	
CCc1ccc(NC(=O)Nc2cnn(CCF)c2)cc1CC	626478112	ORTSKGSAGNEXIN-UHFFFAOYSA-N	304.369	3.621	0	50	DHAA	
CN(Cc1ccccc1-c1ccccc1)C(=O)C1CCC(N)CC1	647994746	MTOHFUYLTZJSBE-UHFFFAOYSA-N	322.452	3.830	0	50	DHAA	
C[S@](=O)C1(CN[C@H]2C=C(c3ccccc3)CCC2)CCC1	1615057265	PXRUJPUBDIUPIE-UTKZUKDTSA-N	303.471	3.513	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)Nc2c[nH]c3nccc-3c2)o1	1775984984	ASAAVQMJZKKRBP-CQSZACIVSA-N	310.357	3.785	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@@H]2C[N@]2CC2CC2)cc1	1875385343	RASXTQIIABQQKB-RXVVDRJESA-N	309.409	3.739	0	50	DHAA	
CCOC(=O)c1c(NC(C)=O)sc(C)c1-c1ccccc1	83557	HHHALVHWBGMWOB-UHFFFAOYSA-N	303.383	3.859	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2	123961	IENRFPGDTRVDHK-UHFFFAOYSA-N	315.394	3.666	0	50	DHAA	
Cc1ccc(C(=O)COC(=O)c2cc(C)nc3ccccc23)cc1	188884	OFFYSOUMSODQKY-UHFFFAOYSA-N	319.360	3.891	0	50	DHAA	
Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C	382001	UKSVILUBKJEATD-UHFFFAOYSA-N	312.394	3.860	0	50	DHAA	
O=C(Nc1ccccc1I)c1ccccc1	1726867	JNLAWMGPPJLSMA-UHFFFAOYSA-N	323.133	3.544	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccc2ccccc2c1	2389121	NCQJBPXXRXOIJD-HNNXBMFYSA-N	315.369	3.880	0	50	DHAA	in-vitro
CCCCC(=O)NC(NC(=O)CCCC)c1ccc(Cl)cc1	2983345	OBANDXYNIBDNJQ-UHFFFAOYSA-N	324.852	3.951	0	50	DHAA	
O=S(=O)(/C=C/c1ccccc1)NC12CC3CC(CC(C3)C1)C2	4134875	XOPNXCMEDPFZAW-VOTSOKGWSA-N	317.454	3.546	0	50	DHAA	
Cc1cccc(-c2noc(CNC(=O)CC3CCCCC3)n2)c1	4513110	HMRXMBAQOJEXOT-UHFFFAOYSA-N	313.401	3.632	0	50	DHAA	
CCOc1cc(C=O)ccc1OCCCCN1CCC[C@@H](C)C1	4841021	HXARIUNNYOFFKL-MRXNPFEDSA-N	319.445	3.789	0	50	DHAA	
CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1	12650422	FYIUUQUPOKIKNI-UHFFFAOYSA-N	322.452	3.747	0	50	DHAA	in-vitro
CC[C@@H](C)[C@@H](c1nc(C2CC2)no1)N1Cc2ccccc2C1=O	20386248	QRRFDJUFHASVSF-ABAIWWIYSA-N	311.385	3.690	0	50	DHAA	
CCC(C)(C)c1nnc(NC(=O)N(C)Cc2cccs2)s1	20601863	BGJJNOMOFQDGHW-UHFFFAOYSA-N	324.475	3.951	0	50	DHAA	
CC(C)Cc1ncc2c(n1)CN(C(=O)c1sccc1Cl)C2	67672910	NCBGJMRIDZHEJN-UHFFFAOYSA-N	321.833	3.546	0	50	DHAA	
c1cncc(CNc2ccc(-c3cn4c(n3)CCCC4)cc2)c1	122080269	OFOHFOLXBVGUFZ-UHFFFAOYSA-N	304.397	3.894	0	50	DHAA	
O=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1-c1ccco1	137402792	CRPLFPBIJCDHAE-UHFFFAOYSA-N	322.242	3.849	0	50	DHAA	
Nc1nc(Cl)cc(N(Cc2ccccc2)Cc2ccccc2)n1	144945380	YPSKJYOJFJGFAI-UHFFFAOYSA-N	324.815	3.919	0	50	DHAA	
COc1ccccc1[C@@H](C)Nc1cccc(C[S@@](C)=O)c1	170592766	JBQPHBOVODUTSM-LRTDBIEQSA-N	303.427	3.747	0	50	DHAA	
COc1ccccc1NC1CCN(CCCCSC)CC1	170616057	ZQTUWCKJDMJKSR-UHFFFAOYSA-N	308.491	3.715	0	50	DHAA	
Cc1cccc2c1N[C@H](c1cnc(-c3ccco3)s1)NC2=O	195265701	RODJZTOKTPHFJY-AWEZNQCLSA-N	311.366	3.566	0	50	DHAA	
C[C@@H]1OCC[C@H]1Nc1ccc2c(c1)CCN2C(=O)OC(C)(C)C	195551647	TYVRJRDLAVHGDR-SWLSCSKDSA-N	318.417	3.574	0	50	DHAA	
CCN(C(=O)Cc1ccccc1Cl)[C@H]1CCOC(C)(C)C1	219937305	NDPUHKAOENTDIT-AWEZNQCLSA-N	309.837	3.689	0	50	DHAA	
CN(Cc1cc(F)cc(Br)c1)C(=O)OC(C)(C)C	230532566	QBNNFHVZHKJSHM-UHFFFAOYSA-N	318.186	3.955	0	50	DHAA	
CCN(CC)CCOc1ccc(Br)cc1Cl	230549079	MHKFQPRMVOXXPI-UHFFFAOYSA-N	306.631	3.823	0	50	DHAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C[C@H]1OC[C@@H](CN2CCCCC2)O1	239119549	IUQYLYYXKZJRJM-JCECYMMASA-N	307.478	3.676	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N[C@H]1CCCc2ccccc21	241784791	RWURSFWHUZTBJL-INIZCTEOSA-N	312.413	3.989	0	50	DHAA	
CCc1ccc(OC)cc1S(=O)(=O)Nc1cc(C)cc(C)c1	253428165	PIWJUESYXBXWSL-UHFFFAOYSA-N	319.426	3.675	0	50	DHAA	
CCc1ccc([C@@H]2CCN(Cc3cccc(C(=O)O)c3)C2)cc1	263415023	MWNYWVWFMOCWNK-LJQANCHMSA-N	309.409	3.937	0	50	DHAA	
CC(C)c1cccc(NC(=O)N(C)CCC2(O)CCCC2)c1	299765800	BMTGYCHYEFRCAA-UHFFFAOYSA-N	304.434	3.969	0	50	DHAA	
C[C@@H]([C@H](C)c1ccc(Cl)cc1)N(C)Cc1nc(C(=O)O)co1	652429508	VNHOZSWKBNZUEA-QWRGUYRKSA-N	322.792	3.650	0	50	DHAA	
CC(C)(NC(=O)c1cccc(C(F)F)c1F)[C@@H]1CCCCO1	871173465	RQCLGPVNGMWLFQ-LBPRGKRZSA-N	315.335	3.841	0	50	DHAA	
Cc1ncccc1CN(C)Cc1nc2ccc(Cl)cc2[nH]1	1529184675	CSHRJWGAKNNZTA-UHFFFAOYSA-N	300.793	3.552	0	50	DHAA	
COc1ccc(-c2cc[nH]c(=NCC[C@H]3C[C@H]4CC[C@H]3C4)n2)cc1	1875359181	XEPFGQYROANYFQ-XIRDDKMYSA-N	323.440	3.812	0	50	DHAA	
Cc1c([C@@H](C)NCc2cccc(-c3ccc(F)cc3)n2)cnn1C	2325788614	SGYITTAAYVOCBV-CYBMUJFWSA-N	324.403	3.780	0	50	DHAA	
O=c1nc(N2CCCCC2)sc2c1sc1ccccc12	210767	IZZHWLLLDGOCMZ-UHFFFAOYSA-N	302.424	3.862	0	50	DHAA	
COc1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1	272485	PKXRGZHLZGSMRP-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	biogenic
C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccccc1	337706	IANNJXDZFQMSKL-GFCCVEGCSA-N	318.214	3.869	0	50	DHAA	
CC1=C(C)C[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](C(=O)O)C1	372522	KOTAEYIGZGZJQW-KBPBESRZSA-N	307.777	3.726	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Nc2ccccc2Cl)c1	401514	MUTVUNZLCSDREV-UHFFFAOYSA-N	303.749	3.942	0	50	DHAA	
O=C(/C=C/c1ccco1)Nc1ccc(Br)cc1F	450771	HCXGLBMXYDERPD-GQCTYLIASA-N	310.122	3.833	0	50	DHAA	
CCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1	612377	HSZOKXDRZSNFSH-AWEZNQCLSA-N	302.374	3.975	0	50	DHAA	
Cc1cccc(-c2noc(CCC(=O)Nc3ccccc3)n2)c1	2238591	REWRURKSBZNPAQ-UHFFFAOYSA-N	307.353	3.616	0	50	DHAA	
Cc1cc(=O)oc2c(C)c(OC(=O)c3cccs3)ccc12	4807441	AETVJZKADVWYCU-UHFFFAOYSA-N	300.335	3.691	0	50	DHAA	
COc1ccc(Cl)c2c(O)c(CN3CCCC3)c(C)nc12	8717391	RLQWBSUNPXQHJD-UHFFFAOYSA-N	306.793	3.507	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@H]1CCCN(C(=O)c2ccoc2)C1	12588241	BRIVAYAPIMMPEZ-ZDUSSCGKSA-N	317.772	3.668	0	50	DHAA	
CCc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1	32913007	AWWDVQQRTVRWQB-UHFFFAOYSA-N	305.381	3.746	0	50	DHAA	
CC(C)(C)[C@@H](NCc1ccccc1)C(=O)OCc1ccccc1	43763151	IJRHOVQYCBZEJD-SFHVURJKSA-N	311.425	3.934	0	50	DHAA	
Cc1nn(C)c(C)c1-c1ccnc(N[C@@H](C)c2ccccc2)n1	48221834	NKLVEIHHRRJPLG-LBPRGKRZSA-N	307.401	3.667	0	50	DHAA	
CCc1csc(CNCc2c[nH]nc2-c2ccc(F)cc2)n1	55089801	LCHUPLGSHDEFJF-UHFFFAOYSA-N	316.405	3.525	0	50	DHAA	
CNc1ncc(-c2ccc(CO)cc2)c(-c2ccc(C)cc2)n1	65490818	APOFVTLZPFXWIH-UHFFFAOYSA-N	305.381	3.653	0	50	DHAA	
COc1cccc2c1OC[C@H](Cc1nc(C)cc(C3CCC3)n1)C2	95384500	WFZOSGIITROQPA-AWEZNQCLSA-N	324.424	3.855	0	50	DHAA	
Cc1nc(-c2ccccc2-c2nc[nH]n2)n(C2CCCCC2)n1	96179506	XVQFQLSEDFXGHC-UHFFFAOYSA-N	308.389	3.544	0	50	DHAA	
COc1ccc(C)cc1-c1cc(C(=O)N2CCCCC2)ccn1	97717319	NYGYAOZPADYMLL-UHFFFAOYSA-N	310.397	3.692	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CC[C@@H]2c2cccc(OC)c2)s1	97732870	YERYULVQPXPOTF-CQSZACIVSA-N	316.426	3.610	0	50	DHAA	
CCCN(Cc1nc(COc2cc(C)cc(C)c2)no1)C1CC1	154965406	AQOHIMOHRKMCRK-UHFFFAOYSA-N	315.417	3.640	0	50	DHAA	
C[C@@H]1CCN(Cc2cnc3cnccn23)c2ccccc2S1	225416200	WOMVKGNUCAJGAY-CYBMUJFWSA-N	310.426	3.620	0	50	DHAA	
CC(C)[C@@H](Nc1ncnc2c1oc1ccccc12)c1ncc[nH]1	225814706	WTGZOVVUXNYQHA-CYBMUJFWSA-N	307.357	3.908	0	50	DHAA	
Cc1ccoc1C(=O)Nc1ccc2sc(C(=O)O)cc2c1	237766889	HPXWTLLYXMQMDI-UHFFFAOYSA-N	301.323	3.753	0	50	DHAA	
C[C@H]1CC(C)(C)CC[C@H]1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2C	246882136	CUIBYXPUUWNZBE-UCHQMPSGSA-N	321.509	3.516	0	50	DHAA	
Cc1ccc(CN(C)C(=O)N[C@@H]2CCCc3ccccc32)nc1	252483350	DZKIEQWPAFHXSP-GOSISDBHSA-N	309.413	3.609	0	50	DHAA	
O=C(O)[C@H]1CC[C@H](C(=O)N2CCCCC[C@@H]2c2ccco2)CC1	262697633	GVURHEDINJPXHA-RBSFLKMASA-N	319.401	3.614	0	50	DHAA	
Cc1ccoc1C(=O)Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1	265561102	FUVBUUCMHIMBHD-HZPDHXFCSA-N	315.369	3.523	0	50	DHAA	
CCc1ocnc1C(=O)N(C)[C@H](C)c1sc(C(C)C)nc1C	270289805	WQRWBJPRHGZZRT-LLVKDONJSA-N	321.446	3.959	0	50	DHAA	
CC(C)(C)OCc1cc(C(=O)N2CC=C(C(C)(C)C)CC2)no1	274637728	JTOCGEGRIFMPOL-UHFFFAOYSA-N	320.433	3.808	0	50	DHAA	
Cc1ccc(-c2cnn([C@@H]3CCCCO3)c2)c(-n2cccn2)c1	426405746	PTSBYWXQADPBFJ-SFHVURJKSA-N	308.385	3.743	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)[C@H]3CC(C(C)C)=NO3)ccc21	952869566	JPWGXUPPAGIPRU-QGZVFWFLSA-N	313.401	3.709	0	50	DHAA	
CC(C)n1cc2c(n1)[C@@H](Nc1noc(C(C)(C)C)n1)CCC2	1255538601	JCRNSWCWCVTPLB-LBPRGKRZSA-N	303.410	3.634	0	50	DHAA	
NCc1cc(CN2CC[C@H](c3ccccc3)c3ccccc32)no1	2325777250	OQVZYSRIXBKQQN-GOSISDBHSA-N	319.408	3.676	0	50	DHAA	
CCc1ccc(C(=O)Nc2ccc(Cl)c3nsnc23)o1	2325864092	GPWVMLDZLQWPSD-UHFFFAOYSA-N	307.762	3.752	0	50	DHAA	
O=S(=O)(Nc1ccccc1Cl)c1ccc(Cl)s1	470898	RYVOIOWOALLMTL-UHFFFAOYSA-N	308.211	3.856	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)N[C@H](C)CCc1ccccc1	2753974	CYBYGKOPONHRBG-APWZRJJASA-N	311.425	3.982	0	50	DHAA	
Cc1occc1-c1nnc2sc(CCc3ccccc3)nn12	4511831	ZHNXHWKPXABTRK-UHFFFAOYSA-N	310.382	3.539	0	50	DHAA	
CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCO2)c1ccccc1	4749907	CAARJBVRQMMMRU-CJNGLKHVSA-N	311.381	3.786	0	50	DHAA	
CC[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1cccs1	4750149	VDSBOWROSISVCE-CQSZACIVSA-N	309.818	3.875	0	50	DHAA	
Cc1ccccc1NC(=O)Nc1nnc(-c2ccncc2)s1	8856624	AOCZKTXWENLZBH-UHFFFAOYSA-N	311.370	3.553	0	50	DHAA	
Cc1ccccc1-c1nnc(-c2nnn(-c3ccccc3)c2C)o1	11692832	OOXPMGRKYDVDNB-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
CCC(=O)Nc1ccc(OC(=O)c2ccccc2Cl)cc1	12137943	STDKCEOWGQXRQC-UHFFFAOYSA-N	303.745	3.908	0	50	DHAA	
CC(C)(C)NC(=O)NCc1cccnc1Oc1ccccc1F	12320204	HXHYTVYGZGHWOV-UHFFFAOYSA-N	317.364	3.611	0	50	DHAA	
CCCc1cc(C(N)=O)c(NC(=O)c2csc(CC)c2)s1	13327067	JQGAGWIHWMHDIJ-UHFFFAOYSA-N	322.455	3.676	0	50	DHAA	
Cc1nnc(-c2ccccc2-c2coc3ccccc3c2=O)o1	32537128	AAOXFAVQJFYTJN-UHFFFAOYSA-N	304.305	3.818	0	50	DHAA	
Cc1cc(C)n(CCCN[C@H](C)COc2c(C)cccc2C)n1	32576451	VOWOMXPWYPYVLY-QGZVFWFLSA-N	315.461	3.564	0	50	DHAA	
COc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)C)c(OC)c1	71283028	XCGPAVDEEHENLI-ZDUSSCGKSA-N	315.373	3.605	0	50	DHAA	
CCN(C(=O)c1cccc(CCC(C)(C)O)c1)C1CCCC1	72476161	UHZGSNVKQMZGHU-UHFFFAOYSA-N	303.446	3.795	0	50	DHAA	
Cc1ccc(NC(=O)N2CCC(c3ccncc3)CC2)cc1F	95521689	GWBARKIHYKRUGV-UHFFFAOYSA-N	313.376	3.941	0	50	DHAA	
COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C)c1OC	95529420	AAWATGOYNNFEKV-IBGZPJMESA-N	322.408	3.762	0	50	DHAA	
COCC[C@@H]1CN(Cc2ccccc2-c2ccccc2)CCO1	97594712	PRVRYSLTUUYZOX-LJQANCHMSA-N	311.425	3.591	0	50	DHAA	
O=C(O)CCCN1CCc2sccc2[C@H]1c1cccs1	116339423	ISHZZMZPKCMSKS-HNNXBMFYSA-N	307.440	3.622	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(CCN2C[C@H]3CCC[C@H]3C2)CC1	170591397	HCXJQDCEPZSZKN-CALCHBBNSA-N	322.493	3.756	0	50	DHAA	
C[C@H](NCCc1ccsc1)c1ccc(N2CCOC2=O)cc1	177726832	JZHGVBYWJJGVGY-ZDUSSCGKSA-N	316.426	3.598	0	50	DHAA	
Cc1nn(-c2ccccc2)cc1NC(=O)N1CCCC[C@H](C)C1	187800669	PSOKNXVNNOWTQM-AWEZNQCLSA-N	312.417	3.835	0	50	DHAA	
COC[C@H](C)Oc1ccc(Cl)cc1NCc1cscn1	190369107	JLEGIJARHRIQHZ-JTQLQIEISA-N	312.822	3.822	0	50	DHAA	
C[C@H](C(=O)N1CCCSc2ccc(F)cc21)c1cccnc1	190435891	FRPGZPGCIDPVAT-LBPRGKRZSA-N	316.401	3.853	0	50	DHAA	
CCCc1nc(C(=O)NC2(c3cc(F)ccc3F)CC2)cs1	216413875	LVTCLIRMVHYVSN-UHFFFAOYSA-N	322.380	3.793	0	50	DHAA	
c1ccc2nc(N3CCC(c4nncn4C4CC4)CC3)ccc2c1	253417612	MINLZZZOKNNMLM-UHFFFAOYSA-N	319.412	3.545	0	50	DHAA	
CCC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]1c1ccccc1	257356013	FFEVEWPSMCPLDX-PMACEKPBSA-N	309.409	3.912	0	50	DHAA	
C[C@@H](Cc1nc(-c2nccs2)cs1)n1cc(Cl)cn1	278323239	UFHYFTKMZOZWGA-QMMMGPOBSA-N	310.835	3.920	0	50	DHAA	
CSCc1ccc(C(=O)N(C)Cc2cc(C(C)C)no2)o1	299775189	ANDNBVQTTWLIIK-UHFFFAOYSA-N	308.403	3.526	0	50	DHAA	
Cc1cc(C)c(C(=O)N(C)C[C@H]2CCCc3sc(C)nc32)o1	328645938	ZVIKPRCRUNWQGI-CYBMUJFWSA-N	318.442	3.853	0	50	DHAA	
Cc1ccc([S@](=O)(O)=Nc2cccc3ccc[n+](C)c23)cc1	334157299	XYWIECZOYIAGRU-UHFFFAOYSA-O	313.402	3.604	0	50	DHAA	
O=C(Nc1nc(C2CC2)cs1)c1cncnc1-c1ccccc1	390833841	NVBBULMBGGUMRU-UHFFFAOYSA-N	322.393	3.730	0	50	DHAA	
O=C(Nc1ccc(Oc2ncc(Cl)cn2)c(Cl)c1)C1CC1	408515078	PVLCWOAQTJRGPX-UHFFFAOYSA-N	324.167	3.924	0	50	DHAA	
O=C(N[C@H]1CC12CCCC2)c1c[nH]nc1-c1cccc(Cl)c1	430231749	ZILWGAVTQMKFAY-AWEZNQCLSA-N	315.804	3.793	0	50	DHAA	
c1nc(SCCN2CCCCC2)c2c3c(sc2n1)CCC3	493999012	SCAIWSIHBYKWGC-UHFFFAOYSA-N	319.499	3.758	0	50	DHAA	
O=C(O)c1ccc2c(c1)[C@@H](CNCc1cccc(F)c1)CCC2	901880224	RCLGNTIAOUMOKC-MRXNPFEDSA-N	313.372	3.734	0	50	DHAA	
Cc1ccc(C2CCN(C(=O)Nc3ccnc(C)n3)CC2)cc1	2325769476	HXFSESKBHFZYPH-UHFFFAOYSA-N	310.401	3.505	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)c3cn4ccccc4n3)[C@@H]1C2	2325865399	AXCREVYDLBTNPJ-GJZGRUSLSA-N	310.397	3.874	0	50	DHAA	
O=C1C[C@H](C(=O)Nc2ccccc2Cl)C2(CCCCC2)O1	119124	HBNZNJMUGHRRQB-LLVKDONJSA-N	307.777	3.545	0	50	DHAA	
COc1ccc(OC)c(/C=C/C(=O)Oc2ccc(C)c(C)c2)c1	129425	LEJUXUVFYPVDQX-UXBLZVDNSA-N	312.365	3.939	0	50	DHAA	
Brc1ccccc1-c1nnc(-c2cccnc2)o1	177540	CCPYCXAUSQZJHG-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
CCOc1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1	282555	YRWIREYGJCBRGW-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
CC1(CNC(=O)COc2ccccc2)C2CC3CC(C2)CC1C3	308634	SLIPFVLGUDVGIB-UHFFFAOYSA-N	313.441	3.644	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)Nc1ccccc1SC	610750	KSVRFISRCCWYGU-UHFFFAOYSA-N	316.382	3.839	0	50	DHAA	
Cc1ccc(N2C(=O)S[C@@H](N(C)c3ccccc3)C2=O)cc1	1318031	DNRZFUIDONKVML-MRXNPFEDSA-N	312.394	3.657	0	50	DHAA	
COc1ccccc1-c1oc2cc(Cl)ccc2c(=O)c1O	1461290	JYLLGOIYJHXEFC-UHFFFAOYSA-N	302.713	3.828	0	50	DHAA	
COc1ccc(C[C@@H](C)N[C@H](C)CCCC(C)(C)O)cc1OC	2498990	IVWGNEFIUYLTIU-HUUCEWRRSA-N	323.477	3.554	0	50	DHAA	
CC(C)(C)[C@@H]1CCc2onc(C(=O)N3CCCCCC3)c2C1	2807898	SBTIIWFLJDYYNS-CYBMUJFWSA-N	304.434	3.842	0	50	DHAA	
Cc1cccc(C)c1NC(=O)C(=O)c1c(C)[nH]c2ccccc12	2876167	GCVMEQNETAIDJV-UHFFFAOYSA-N	306.365	3.915	0	50	DHAA	
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1	2883558	HDBDDEFTKCWERY-UHFFFAOYSA-N	320.344	3.891	0	50	DHAA	biogenic
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccc(Cl)cc2)C1	4803920	RWXGSIZUGMFQJI-UONOGXRCSA-N	307.777	3.726	0	50	DHAA	
CCc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1	5094361	CWXZCNSVYFGSEJ-UHFFFAOYSA-N	322.452	3.828	0	50	DHAA	
CSCCCN1CCC[C@@H](C(=O)c2ccc(Cl)cc2)C1	11838249	WEFFDNPZKFHSGQ-CQSZACIVSA-N	311.878	3.988	0	50	DHAA	
CCOc1cccc(NC(=O)c2cc(F)c(F)c(F)c2F)c1	16552470	GBZDUKLWWDTBHH-UHFFFAOYSA-N	313.250	3.894	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)N2CCC[C@@H]2c2ccccn2)cc1C	32561729	KEGCQNVAPSGUMX-VQIMIIECSA-N	324.424	3.829	0	50	DHAA	
CCCc1cc([C@@H]2CCCN2C(=O)NC2CCCCC2)no1	35511321	MUZHTUJTNVEWDI-INIZCTEOSA-N	305.422	3.806	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2	36620775	FXIRVDYAIPVITD-INIZCTEOSA-N	309.365	3.701	0	50	DHAA	
CC(C)c1nc([C@@H](C)n2ccnc2C(C)C)n(-c2ccccn2)n1	65382775	WUDZGYXCLNBVJU-CQSZACIVSA-N	324.432	3.715	0	50	DHAA	
CCSCCNC(=O)Cc1c(C)[nH]c2c(C)cc(C)cc12	91966037	CKELKHVZTMBXSL-UHFFFAOYSA-N	304.459	3.505	0	50	DHAA	
CSc1ccc(NC(=O)c2cn(-c3cccc(C)c3)nn2)cc1	133858992	GBVKKGUGOYIDAZ-UHFFFAOYSA-N	324.409	3.550	0	50	DHAA	
CC(=O)N1N=C(c2cccc(F)c2)C[C@@H]1c1ccccc1F	170618934	ARNOWHMCQULDKL-QGZVFWFLSA-N	300.308	3.662	0	50	DHAA	
Cc1cccc(O)c1NC(=O)[C@@H]1C[C@@H]1c1ccc(F)c(F)c1	183039880	LUORGMNXITWJID-VXGBXAGGSA-N	303.308	3.721	0	50	DHAA	
Nc1ccc(C2CCN(C(=O)OCc3ccccc3)CC2)cc1	222588080	PSUZBFXSAZZYEJ-UHFFFAOYSA-N	310.397	3.785	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)OC(=O)CCC2CCCC2)cc1	328591953	HHWBSAZZNWLOCS-ZDUSSCGKSA-N	319.401	3.536	0	50	DHAA	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)Nc1nc(C(C)=O)cs1	331302704	XMJAPBYGDSXXQW-OSMZGAPFSA-N	324.446	3.658	0	50	DHAA	
CC(C)(C)[C@H]1CCC[C@H]1NC(=O)N1CCC(c2ncc[nH]2)CC1	331694069	YABBJKFVTLHCHX-LSDHHAIUSA-N	318.465	3.514	0	50	DHAA	
C[C@@H]1CN(C(=O)c2c[nH]cc2-c2ccccc2)CCC1(F)F	356786319	VULVVGQZOIGXAC-GFCCVEGCSA-N	304.340	3.799	0	50	DHAA	
COC[C@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)C1	408519368	KNKABKZJOUZMCH-QXAKKESOSA-N	315.457	3.845	0	50	DHAA	
Cc1nc(N2CCCC2)nc(-c2cccc3cccnc23)c1C	426368328	QRHGUPYDVKNGBC-UHFFFAOYSA-N	304.397	3.909	0	50	DHAA	
CCn1nc(C)c([C@H](C)NC(=O)c2csc(C(C)C)n2)c1C	584892903	AXPZQDMFVOWDRL-JTQLQIEISA-N	320.462	3.591	0	50	DHAA	
CCCCn1nc(C)nc1[C@H]1CCCC[C@H]1C(=O)NC(C)(C)C	670450768	ZKFYBTBTXNZCSU-LSDHHAIUSA-N	320.481	3.575	0	50	DHAA	
CC(C)(C)C[C@@H](NC(=O)COc1ccccc1)c1cccnc1	828000657	YHMOSYGYMXRFMG-QGZVFWFLSA-N	312.413	3.754	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N3CC(c4ccncc4)C3)cc2)o1	952987255	JIGBMYPOPDBCRW-UHFFFAOYSA-N	318.376	3.890	0	50	DHAA	
Cc1nc(C)c(C)c(N2CCC[C@@H]2c2ccc(CN(C)C)cc2)n1	1529133922	HIPCMEQOQZQNDW-LJQANCHMSA-N	324.472	3.805	0	50	DHAA	
C[C@@]12C[C@H]1CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2	1772814878	SOOZPZUZIUANME-ZANVPECISA-N	303.711	3.841	0	50	DHAA	
Cc1cc(-c2cnn(-c3cccc(C(F)(F)F)n3)c2)c(C)cn1	1875319052	XWVLJOIFGQUTTO-UHFFFAOYSA-N	318.302	3.965	0	50	DHAA	
CCCCc1oc2ccccc2c1C(=O)NCCCCN(C)C	2325862920	NUESUZYIQXWCSR-UHFFFAOYSA-N	316.445	3.847	0	50	DHAA	
Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccnc(N)n1	84362	AEVGCUSOXYKFKL-UHFFFAOYSA-N	302.790	3.811	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1	302024	JLLSUCUQEJXKNU-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
O=C(c1cccc2ccccc12)N1CCN(C2CCCCC2)CC1	355314	NYUWWJZZBJQJNA-UHFFFAOYSA-N	322.452	3.930	0	50	DHAA	
COc1ccc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)cc1	382093	ONZLJDAZHORDMQ-UHFFFAOYSA-N	311.381	3.914	0	50	DHAA	
CCN(CC)C(=S)c1ccc(C(=S)N(CC)CC)cc1	409912	OTMNUEPPODBDFW-UHFFFAOYSA-N	308.516	3.721	0	50	DHAA	
COc1ccc(CCC(=O)Nc2cc(Cl)ccc2OC)cc1	433609	FKZNRKCPMRUCGH-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2CCCCCC2)ccc1C(C)C	438893	CDTVLVPRUAHJGR-QGZVFWFLSA-N	305.462	3.734	0	50	DHAA	
COc1ccc2c(Cc3ccc4c(c3)OCO4)cncc2c1OC	3136937	HCLULBLRCJMQQE-UHFFFAOYSA-N	323.348	3.572	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)CCc2ccccc2)cc1	4673334	YMPADWVUXPZXJJ-UHFFFAOYSA-N	311.381	3.825	0	50	DHAA	
O=c1c2ccccc2[nH]c(=S)n1-c1ccc(OC(F)F)cc1	4864026	RNZOSGPPYIFKJB-UHFFFAOYSA-N	320.320	3.650	0	50	DHAA	
CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1	5558810	VLHMIJWUAIQCIZ-LBPRGKRZSA-N	303.333	3.630	0	50	DHAA	
CCCCN1C(=O)CC[C@@H]2CN(Cc3cccc(C)c3)CC[C@@H]21	11911474	QIZJHLJSIJQVGQ-MOPGFXCFSA-N	314.473	3.608	0	50	DHAA	
CC1CCN(C(=O)c2ccccc2NC(=O)c2ccccc2)CC1	14003923	BFAAZZWTHXBNNC-UHFFFAOYSA-N	322.408	3.811	0	50	DHAA	
Clc1c(OCCCCN2CCOCC2)ccc2ccccc12	20639631	PBULPRIHQVQBOK-UHFFFAOYSA-N	319.832	3.984	0	50	DHAA	
Ic1ccccc1OCc1ccccc1	42255836	LAPWDCHUQSJIRB-UHFFFAOYSA-N	310.134	3.870	0	50	DHAA	in-vitro
Cc1cnn([C@@H](C)C2CC2)c1NC(=O)CCc1ccc(F)cc1	55342664	OIBUFAJWRJJZPP-ZDUSSCGKSA-N	315.392	3.873	0	50	DHAA	
O=C(CC1CCCC1)Nc1ccccc1OC[C@@H]1CCCO1	72441737	FRWFZQJGFKNMEE-HNNXBMFYSA-N	303.402	3.763	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2CC[C@H](c3ccccc3F)C2)s1	77419964	LSCFFSAEKVIRON-LBPRGKRZSA-N	317.385	3.720	0	50	DHAA	
CCc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)[C@H](C)n2ccnc2)o1	110633022	PPBJXTHUINBKFI-DZKIICNBSA-N	315.417	3.599	0	50	DHAA	
OC1(c2cccnc2)CCC(NCc2cc(Cl)cs2)CC1	193218913	KSASCHQGRGVQIK-UHFFFAOYSA-N	322.861	3.717	0	50	DHAA	
CN(CC[C@H]1CCCCO1)C(=O)c1ccccc1C(F)(F)F	216423085	AHHYCYDKNYAEDW-GFCCVEGCSA-N	315.335	3.737	0	50	DHAA	
CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12	222268088	IOAPGVUKUHBJPI-DHXZDTOLSA-N	303.361	3.541	0	50	DHAA	
O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1	239433403	XPZDBBLKGGQCOM-GYBADROVSA-N	310.180	3.529	0	50	DHAA	
CC(C)c1nc(CN[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)cs1	240894763	IPPWJIGSPWLOAK-RRFJBIMHSA-N	306.475	3.704	0	50	DHAA	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1c(F)cccc1Cl	250777937	GKTFTFPKBGNPKZ-VQISRLSMSA-N	311.784	3.697	0	50	DHAA	
COc1cccc(Cl)c1CNC(=O)CCc1ccc(F)cc1	252478693	ASOAIFGZDFHXBV-UHFFFAOYSA-N	321.779	3.737	0	50	DHAA	
O=C(O)c1ccc(CN2CCCC[C@H]2c2nccs2)cc1	263580253	VSTKDVVBVNFOOP-AWEZNQCLSA-N	302.399	3.569	0	50	DHAA	
CC(C)(C)c1nc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)cs1	299742967	LCCAVZKYAWGLIQ-YUTCNCBUSA-N	322.474	3.658	0	50	DHAA	
COC(=O)C[C@@H]1CCCN(Cc2c(C)cc(C)cc2C)CC1	328600515	YCRLKHPHYVSJHO-QGZVFWFLSA-N	303.446	3.777	0	50	DHAA	
Cc1nn(C)c(C)c1[C@H](C)c1nc(-c2ccccc2Cl)no1	332106558	HYOTVINFHNVKNO-VIFPVBQESA-N	316.792	3.892	0	50	DHAA	
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccc(F)cc12	342976275	QUDPTQZFACCPRK-UHFFFAOYSA-N	303.724	3.537	0	50	DHAA	
CC1(C)C[C@@]1(C(=O)NCc1ccc2nc[nH]c2c1)c1ccccc1	426527657	DKWHYOTYFWDJAW-FQEVSTJZSA-N	319.408	3.547	0	50	DHAA	
O=C(N[C@H]1C[C@H](c2ccccc2)C1)[C@H]1C[C@@]12CCc1ccccc12	437455990	VNCWWHYURYHBJU-RMEPHLEKSA-N	317.432	3.953	0	50	DHAA	
Cc1ccc(Cn2cnc3c(Cl)ccc(Cl)c3c2=O)o1	584887437	VVZNDJWWBLSGPV-UHFFFAOYSA-N	309.152	3.653	0	50	DHAA	
CCCc1nc(C)cc(N2CCC[C@@]3(CCC[C@H]3OC)C2)n1	1704341023	OFSYLNJSTZTCJX-QAPCUYQASA-N	303.450	3.523	0	50	DHAA	
CC(C)NC(=O)c1ccccc1-c1cc(Cl)c(O)cc1F	1772710255	MWZUJIVEXJNZNI-UHFFFAOYSA-N	307.752	3.990	0	50	DHAA	
C[N@]1[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	1857524791	YELFGIPNSMJKET-RKVPGOIHSA-N	316.198	3.687	0	50	DHAA	
Cc1cc(C)n2nc(SCc3ccccc3Cl)nc2n1	92824	DHODCEFOLIKJDY-UHFFFAOYSA-N	304.806	3.687	0	50	DHAA	
CCOC(=O)c1sc(NC(=O)c2ccc(Cl)cc2)nc1C	123481	FIQICKZCROUBAB-UHFFFAOYSA-N	324.789	3.534	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2ccc(C)cc2)cc1Cl	363213	PXDJEMPQKZTIPC-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
Cc1ccnc(NC(=O)CC(c2ccccc2)c2ccccc2)n1	367245	SYBHAZFKYZPTNJ-UHFFFAOYSA-N	317.392	3.946	0	50	DHAA	
CCOc1ccc(NC(=O)[C@@H](C)Sc2ccccn2)cc1	469355	CMNGBUZTPFRJGR-GFCCVEGCSA-N	302.399	3.600	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cc(-c3cccs3)on2)c1	3908490	WTBPWIMPGLFEAJ-UHFFFAOYSA-N	312.350	3.858	0	50	DHAA	
Cc1cc(=O)oc2cc(OC(=O)c3ccco3)c(Cl)cc12	4819016	IZLZWUYUMORNFB-UHFFFAOYSA-N	304.685	3.567	0	50	DHAA	
Cc1cccc(C)c1NC(=O)NC(=O)c1ccc(Cl)cc1	6700814	KOHNFJYMTVMDIK-UHFFFAOYSA-N	302.761	3.919	0	50	DHAA	
OC1=Nc2ccc(Br)cc2C(c2ccccc2)=NC1	8738745	ATCCWKYKHCKDGT-UHFFFAOYSA-N	315.170	3.888	0	50	DHAA	
CC[C@H](C)NC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	12138643	RWNJKZOZWFIQNF-ZDUSSCGKSA-N	311.385	3.859	0	50	DHAA	
Cc1cc(NC(=S)Nc2cccnc2)ccc1Br	13572828	DTUJMBUAXAIRJY-UHFFFAOYSA-N	322.231	3.961	0	50	DHAA	
Cc1nc(-c2ccc([C@H]3CCCO3)s2)n(-c2ccccn2)n1	65435857	MMGQMCXADOFHDO-GFCCVEGCSA-N	312.398	3.551	0	50	DHAA	
Cc1cc(CN2CCC[C@@H]2c2nc(-c3ccccn3)no2)oc1C	65532818	AVUYCBAYAIFGTE-MRXNPFEDSA-N	324.384	3.679	0	50	DHAA	
c1ccc(Cn2ccnc2CN2CCC[C@@H]2c2ccccn2)cc1	72140386	MILMWLHNLTYERR-LJQANCHMSA-N	318.424	3.664	0	50	DHAA	
CCc1nc2c(N3CCC[C@@H](c4cccc(C)c4)C3)ncnc2o1	77437040	ZCXAXQYXCRKZHV-OAHLLOKOSA-N	322.412	3.873	0	50	DHAA	
CCCc1nc(C(=O)N2CCC[C@@H]2c2nccs2)cs1	92100012	YJVPQHCMUALGQV-LLVKDONJSA-N	307.444	3.529	0	50	DHAA	
O=C(Nc1ccnn1C1CCCCC1)N1C[C@H]2CC=CC[C@H]2C1	96165826	QBKHFMJCEPYJAR-GASCZTMLSA-N	314.433	3.818	0	50	DHAA	
CCCCC1CCC(NC(=O)[C@@H]2CSCCS2)CC1	170593170	SQJWLPMCOXCXJU-RUXDESIVSA-N	301.521	3.700	0	50	DHAA	
O=C(NC1CCOCC1)N[C@@H](c1ccc(Cl)cc1)C1CCC1	171589764	SKKOWCLVVQCFIL-MRXNPFEDSA-N	322.836	3.659	0	50	DHAA	
COc1ccc(C)nc1NC(=O)c1ccc(-c2ccccc2)n1C	174799706	GELDWFUNSCVSOB-UHFFFAOYSA-N	321.380	3.656	0	50	DHAA	
Cc1ccc(CN(C)C(=O)NC[C@@H]2CCCO[C@H]2C(C)(C)C)o1	194250569	LYSNDFPWJRHZMQ-GOEBONIOSA-N	322.449	3.571	0	50	DHAA	
CC(C)c1nc(C(=O)Nc2cc(-c3ccco3)nn2C)cs1	252484172	FQJRRIJNKFKVRM-UHFFFAOYSA-N	316.386	3.512	0	50	DHAA	
C=Cc1ccc(CCNC(=O)Cc2cc(F)c(F)cc2F)cc1	253429687	UTEHVNSDSZCAGM-UHFFFAOYSA-N	319.326	3.648	0	50	DHAA	
O=C(O)c1ccc(CCC(=O)N2CCC[C@@H]2c2ccccc2)cc1	299752241	SZFKXNATESSMOD-GOSISDBHSA-N	323.392	3.681	0	50	DHAA	
CCCn1nccc1C1CCN(C(=O)CC[C@@H](C)CC)CC1	367676613	XUVTZVCUVBHJPM-HNNXBMFYSA-N	305.466	3.825	0	50	DHAA	
O=C(Cc1ccncc1)N1CCCC[C@H]1CCc1ccccc1	370368158	RXGLWAOLPDUCPY-IBGZPJMESA-N	308.425	3.638	0	50	DHAA	
CC(C)c1ncsc1C(=O)N[C@H](C)c1ccc(Cl)cn1	450955540	FHCNDYCTKQOGKL-SECBINFHSA-N	309.822	3.806	0	50	DHAA	
CC(C)Cn1cncc1CNCc1c(Cl)cncc1Cl	952972276	VGFGFVQHGVOICE-UHFFFAOYSA-N	313.232	3.531	0	50	DHAA	
O=C(Nc1ccc(O)cc1Cl)[C@@H]1C[C@@]1(F)c1ccccc1	1470055136	SFTACORDDZIMDO-BLLLJJGKSA-N	305.736	3.869	0	50	DHAA	
CN(C)Cc1ccc(Cn2ccnc2-c2cccc(F)c2)cc1	1857676295	QKGLRWMXNDFDFF-UHFFFAOYSA-N	309.388	3.799	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cnn(C(C)C)c2)C[C@H](C(C)C)O1	1857738676	SQHUNFNUYIRLIA-IAGOWNOFSA-N	321.465	3.520	0	50	DHAA	
C[C@H]1CN(C2CC2)CCN1Cc1ccc2c(c1)Cc1ccccc1-2	2100544989	NGGQACGDGRMTTQ-INIZCTEOSA-N	318.464	3.926	0	50	DHAA	
C[C@@H](NC(=O)/C=C/c1cncs1)[C@H]1CCCc2ccccc21	2325748864	CPTUCXKSPRCDSV-DEHGMPOZSA-N	312.438	3.781	0	50	DHAA	
COC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1	386283	WLMRZIDZWXUICW-UHFFFAOYSA-N	314.728	3.844	0	50	DHAA	
COc1ccc(Cc2noc(Cc3ccc(Cl)cc3)n2)cc1	441925	WSNOKZZDVZLNGX-UHFFFAOYSA-N	314.772	3.913	0	50	DHAA	
O=C(Nc1ccc(N2CCCCC2)cc1)C(Cl)(Cl)Cl	451291	QPJIVRKAFLCATI-UHFFFAOYSA-N	321.635	3.986	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2c(Cl)cccc2Cl)C1	466369	SWYHNUDAXBVVDN-NXEZZACHSA-N	322.257	3.660	0	50	DHAA	
COc1cc(NC(=O)CSc2ccc(C)cc2)cc(OC)c1	615789	ZTKKFHZCKCSPLG-UHFFFAOYSA-N	317.410	3.743	0	50	DHAA	
CC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C	620167	HTZFCDFALPNPFY-UHFFFAOYSA-N	319.286	3.926	0	50	DHAA	
Cc1cccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c1	1773788	SLVFBSQNCSPBIB-UHFFFAOYSA-N	319.430	3.768	0	50	DHAA	
CCOC(=O)c1cc(NC(=O)N(C(C)C)C(C)C)c(C)nc1C	4302128	PBONIDMIPMNLAQ-UHFFFAOYSA-N	321.421	3.526	0	50	DHAA	
COc1cc(NC(=O)c2ccc(C)c(C)c2)cc(OC)c1OC	4783588	MDKHHFRIXRYSIH-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)NCCC2=CCCCC2)cc1	4868453	GCTOFSYKTIXXIH-UHFFFAOYSA-N	301.386	3.622	0	50	DHAA	
CCCc1cc(N2CCCCC2)n2nc3nc(C)cc(C)c3c2n1	5351257	NURYCOHTUQXJCX-UHFFFAOYSA-N	323.444	3.837	0	50	DHAA	
Cc1cnc(NC(=O)Cc2ccc(Cl)c(Cl)c2)s1	6479673	CPNRJVQQNWCHCS-UHFFFAOYSA-N	301.198	3.940	0	50	DHAA	
C[C@H]1Cc2ccccc2N1C(=O)c1ccc(CN2CCCC2)cc1	10449943	XLEKPJWSTYSFQO-INIZCTEOSA-N	320.436	3.874	0	50	DHAA	
CCCc1c(C(=O)Nc2cccc(C)c2)nnn1-c1ccccc1	12274657	OXFUFYASRRFWQT-UHFFFAOYSA-N	320.396	3.781	0	50	DHAA	
Cn1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)n1	13331956	XTDPGYWHWWMWSI-UHFFFAOYSA-N	301.202	3.536	0	50	DHAA	
COc1cccc(CNCCc2cccc(Cl)c2)c1OC	19642963	BZEWYTAZWAZJJA-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
CN(C)CCOc1ccccc1-c1cccc(-c2cc[nH]n2)c1	19741393	URBJEUDAOYKAKU-UHFFFAOYSA-N	307.397	3.684	0	50	DHAA	
Cc1ccsc1CN(CC(C)C)C(=O)Cc1cccnc1	63856706	RGYRNQSQLMVURN-UHFFFAOYSA-N	302.443	3.679	0	50	DHAA	
COc1ccc(-n2ccnc2-c2cccc([C@@H](C)N(C)C)c2)cn1	72167008	SQUKRZAWLLLZLU-CQSZACIVSA-N	322.412	3.566	0	50	DHAA	
CC[C@H](C)c1csc(-c2ccc(S(=O)(=O)N(C)C)cc2)n1	132521991	DDVMYXBKBMURLY-NSHDSACASA-N	324.471	3.574	0	50	DHAA	
OCCc1ccc(NCc2sccc2Br)cc1	133318532	FWWIRFCKIMYSCS-UHFFFAOYSA-N	312.232	3.658	0	50	DHAA	
C[Si](C)(C)c1cc(Br)cc([Si](C)(C)C)c1	169983976	TZFLBWAKFGADPX-UHFFFAOYSA-N	301.376	3.540	0	50	DHAA	
C[C@@H]1OCC[C@@H]1[S@@](=O)[C@@H](C)c1ccc(OC(F)(F)F)cc1	170053019	WXNXNMUEGAZUCA-JKXTYRPNSA-N	322.348	3.572	0	50	DHAA	
CC1(C)CCC[C@H]1NCc1ccc(Cn2ccccc2=O)cc1	177932885	IUJNSWOCSZUFJX-GOSISDBHSA-N	310.441	3.565	0	50	DHAA	
CC1(C)C[C@@H]1C(=O)Nc1ccc(-c2ncc3n2CCCC3)cc1	178811348	WIBCPCPOGBLIOL-MRXNPFEDSA-N	309.413	3.871	0	50	DHAA	
Cc1nn(C)cc1NC(=O)N1CCC[C@@H](c2ccccc2)CC1	189602263	ZKZDJKOQNPJDSY-MRXNPFEDSA-N	312.417	3.530	0	50	DHAA	
CCc1cc(NC(=O)C2CCN(C3CC3)CC2)c2ccccc2n1	192811320	FIUVJIBPQQURMC-UHFFFAOYSA-N	323.440	3.610	0	50	DHAA	
Cc1nccn1CCCN(C)[C@H](C)c1cc(-c2ccccc2)[nH]n1	244719033	LVQDSNFPWOGMEH-OAHLLOKOSA-N	323.444	3.665	0	50	DHAA	
Fc1c(Br)cc(Br)c(S)c1F	263623893	LPXHQLZTVLHOBQ-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
Fc1c(Br)cc(Br)cc1OC(F)F	263624231	ONFRXMUQXMYBTE-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
COCC1(NC(=O)c2ccc(-c3ncccc3C)cc2)CCCC1	299763014	OEQKXHXXEGAHTR-UHFFFAOYSA-N	324.424	3.746	0	50	DHAA	
Cc1c(C(=O)N(C)CCC2CCOCC2)[nH]c2ccc(F)cc12	299766129	AXPWBCWWNJTVLC-UHFFFAOYSA-N	318.392	3.504	0	50	DHAA	
CC(C)c1scnc1NC(=O)[C@H]1COc2ccc(F)cc2C1	367976805	FLCMHSURZKEORT-LLVKDONJSA-N	320.389	3.595	0	50	DHAA	
Fc1ccc2nc(CN3CCC[C@H](C[C@@H]4CCOC4)C3)oc2c1	371447860	OSLAVLMPARBOCI-KGLIPLIRSA-N	318.392	3.606	0	50	DHAA	
CCc1ccc2occ(C(=O)N3CCC[C@@H](n4ccnc4)C3)c2c1	375683932	BFVWDRAISNADNR-OAHLLOKOSA-N	323.396	3.669	0	50	DHAA	
Cc1nc2ccc(NC(=O)[C@H](CC(C)C)n3cccc3)cc2[nH]1	409414720	VHUABQCFRADEPA-KRWDZBQOSA-N	310.401	3.899	0	50	DHAA	
C=CC(=O)Nc1cc(NC(=O)[C@@H]2CC3CCC2CC3)ccc1F	490759241	QKZWLPDHPJYGKW-ORHYLEIMSA-N	316.376	3.715	0	50	DHAA	
CCn1cc(-c2ccc(C(=O)N3CCCCCCC3)cc2)cn1	534585921	KZLMZNPIHNFMSW-UHFFFAOYSA-N	311.429	3.976	0	50	DHAA	
Cc1nc(C)c(C(=O)NCC2(c3ccccc3F)CCCC2)o1	534590901	MZLISTJCGTYTFU-UHFFFAOYSA-N	316.376	3.672	0	50	DHAA	
Cc1ccc(C(=O)N[C@H](CC(=O)O)c2cccc(Cl)c2)s1	776675164	QHZHAKMQBSZZLL-GFCCVEGCSA-N	323.801	3.656	0	50	DHAA	
C[C@@H](NC[C@H]1CCN(c2ccccc2)C1)c1cc(O)ccc1F	872022760	ZSNQWQLCBOURIR-HUUCEWRRSA-N	314.404	3.708	0	50	DHAA	
c1ccc(-c2ncc(CN3CCOC[C@H]3c3ccco3)o2)cc1	929664275	BGQHPOJEVVRVGG-INIZCTEOSA-N	310.353	3.508	0	50	DHAA	
Cc1cc(NC(=O)c2ncoc2C(C)C)cc2sc(N)nc12	952869464	KXXAIPMXZZEKNJ-UHFFFAOYSA-N	316.386	3.551	0	50	DHAA	
CSCc1cccnc1C(=O)N[C@H]1CC[C@H]1c1ccccc1	1857532214	FUTMDDJPGXCGQB-HOTGVXAUSA-N	312.438	3.621	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)n2ccnc2-c2coc(C(C)C)n2)n1	1857694244	HEWXFGBBXCQXKV-CQSZACIVSA-N	313.405	3.736	0	50	DHAA	
Cc1cccc2cc(C(=O)N[C@H](c3ccccn3)C3CC3)[nH]c12	1875271083	BTWAMOHJDZJKQQ-SFHVURJKSA-N	305.381	3.752	0	50	DHAA	
Nc1c(C(=O)c2ccccc2)sc2nc3c(cc12)CCCC3	115181	WPHKBAUMBCUANR-UHFFFAOYSA-N	308.406	3.988	0	50	DHAA	
CCCc1cc(=O)oc2cc(O[C@@H](C)C(C)=O)c(Cl)cc12	315379	JGQUCUXRVIQYLC-JTQLQIEISA-N	308.761	3.755	0	50	DHAA	
CC(C)c1ccc(/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1	433794	RLDCLNPHDJJBGL-LFYBBSHMSA-N	308.381	3.561	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1cccc(N(C)C)c1	434386	KVLAFEDCPCIPRG-UHFFFAOYSA-N	304.777	3.667	0	50	DHAA	
CC(C)CNC(=O)c1ccccc1NC(=O)CCc1ccccc1	616912	DOGGUPWHPXWYSA-UHFFFAOYSA-N	324.424	3.644	0	50	DHAA	
COc1ccc(OC)c(Nc2cc(-c3ccccc3)ncn2)c1	1286900	NNZJXJZZUMPZMR-UHFFFAOYSA-N	307.353	3.904	0	50	DHAA	
Cc1ccc(OCCOCCN(C)Cc2ccccc2)cc1C	2825511	XQYHHNOKSZFXOO-UHFFFAOYSA-N	313.441	3.831	0	50	DHAA	
O=C(Nc1nnc(C2CC2)s1)c1cccc(C(F)(F)F)c1	3552750	ACIYOSJBTBBMIA-UHFFFAOYSA-N	313.304	3.687	0	50	DHAA	
CC[C@H](C)N1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O	4695942	AFOCPTNORZQPOT-OTIXFSKASA-N	311.790	3.880	0	50	DHAA	
Cc1c(C(=O)N2CCN(c3ccccc3)CC2)oc2ccccc12	5392327	NTMJBMXIMMEBIN-UHFFFAOYSA-N	320.392	3.704	0	50	DHAA	
CCC[C@@H](C)NC(=O)C1CCN(Cc2ccc(C)cc2)CC1	9063156	MQWJRYAOHOSEOH-MRXNPFEDSA-N	302.462	3.512	0	50	DHAA	
Nc1nc(Nc2ccccc2F)nc(-c2cc3ccccc3o2)n1	9087114	LKHGBYPAZWCBOQ-UHFFFAOYSA-N	321.315	3.750	0	50	DHAA	
Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2C)c1	20292453	UMYWYJBGVZJQJP-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
Cc1ccc(-c2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1	20394147	TZFFWVAYERVOFY-KBPBESRZSA-N	302.443	3.728	0	50	DHAA	
Oc1c(Br)c(C(F)(F)F)nc2ccc(F)cc12	38537259	MCCSZUCEZSMGAJ-UHFFFAOYSA-N	310.044	3.861	0	50	DHAA	in-vitro
COc1cccc(-c2ccc(=O)n(C/C=C/c3ccccc3)n2)c1	44920311	DRDXTLZVQUBTHM-RMKNXTFCSA-N	318.376	3.632	0	50	DHAA	
O=C(Nc1ccccc1)NC1CCN(Cc2cccs2)CC1	57530815	XTIVOKGOHASTPC-UHFFFAOYSA-N	315.442	3.534	0	50	DHAA	
CN(Cc1ccon1)Cc1nc(-c2ccc(F)cc2)cs1	97528876	OQJXXEDNVQHELE-UHFFFAOYSA-N	303.362	3.569	0	50	DHAA	
CC1(C)C[C@H](C(=O)N(C/C=C/c2ccccc2)C2CC2)CCO1	97602435	IVWYGWLNYPYLAJ-RCMYXZNBSA-N	313.441	3.896	0	50	DHAA	
CC(C)n1cc(C(=O)NCCCSC2CCCCC2)cn1	97732393	NZYYADSDBQHXTM-UHFFFAOYSA-N	309.479	3.650	0	50	DHAA	
Cc1[nH]c2nc3ccccc3n2c(=O)c1Cc1ccc(Cl)cc1	100129232	NNNYIJUISKTQGD-UHFFFAOYSA-N	323.783	3.728	0	50	DHAA	
Cc1ccc2cc(C(=O)N3CCCC[C@H]3c3cn[nH]c3)ccc2n1	161953897	OKSLFPREDXVSDY-SFHVURJKSA-N	320.396	3.634	0	50	DHAA	
COc1ccc2[nH]c(=O)c3sccc3c2c1Br	164976121	BMQKMQDSAISGQN-UHFFFAOYSA-N	310.172	3.514	0	50	DHAA	
Cc1cc(C)c(CN[C@H](CC(=O)O)c2ccsc2)cc1C	170090961	CRXNZJQTJWOUQT-MRXNPFEDSA-N	303.427	3.979	0	50	DHAA	
Cc1sc2nc(SCCC(F)(F)F)nc(N)c2c1C	170630808	LJIMYWVMPSHQKC-UHFFFAOYSA-N	307.366	3.935	0	50	DHAA	
c1ccc(-c2ccc(NCc3ccc4c(c3)OCCO4)nn2)cc1	170631765	BZURLKQGUYJBMB-UHFFFAOYSA-N	319.364	3.527	0	50	DHAA	
CCCc1cnc(NC(=O)[C@@H](C)n2cnc3ccccc32)s1	180246948	BVMAXSGGDMWDSF-LLVKDONJSA-N	314.414	3.645	0	50	DHAA	
CC(C)C[C@H](NC(=O)CCOc1ccccc1)c1cccnc1	223483241	HWXPKAMIFMQBHE-SFHVURJKSA-N	312.413	3.754	0	50	DHAA	
C[C@@H]1C[C@@H](N)CCN1C(=O)CC1CCC(c2ccccc2)CC1	237467374	QREYRLTUFLAPBH-JVDULTGUSA-N	314.473	3.689	0	50	DHAA	
CO[C@H](C)c1noc(CN2CCC[C@H]2CC2CCCCC2)n1	245458449	CUPFNUOVBVZQBI-HIFRSBDPSA-N	307.438	3.712	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)no1	252475301	XSQMGHYNCJEZQN-UXLLHSPISA-N	314.360	3.589	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc2c3c(cccc13)CC2)c1cnn(C)c1	266404133	RMCISUPMTZHWKV-GFCCVEGCSA-N	320.396	3.555	0	50	DHAA	
CC(C)c1ccc(-c2noc([C@H]3CN(C(C)C)CCO3)n2)cc1	420479164	ZLFHTMMUIQAMRC-MRXNPFEDSA-N	315.417	3.642	0	50	DHAA	
O=C(N[C@H]1CCCCC12CCCC2)c1ccc2nccnc2c1	462992379	PCOGDHJZSFOGFW-KRWDZBQOSA-N	309.413	3.863	0	50	DHAA	
Cc1cccc(Cn2nc(C3CC3)nc2CCc2cccnc2)c1	670463595	DLZUUVLJICYKQR-UHFFFAOYSA-N	318.424	3.692	0	50	DHAA	
CCC[C@@H](NCc1csc(N(C)C)n1)c1ncccc1Cl	863982668	YALMKSIDCAHDTL-CYBMUJFWSA-N	324.881	3.889	0	50	DHAA	
O=C(NCc1cccc2occc12)[C@@H]1[C@@H]2Cc3ccccc3[C@H]21	888100540	WKZDVHKBDHYCBS-BHIYHBOVSA-N	303.361	3.635	0	50	DHAA	
COc1cc(-c2onc(NC3CCCC3)c2C(=O)O)ccc1F	1704305461	JLECIBUEQHMCIO-UHFFFAOYSA-N	320.320	3.542	0	50	DHAA	
O=C(O)C1CCC(C(=O)Nc2ccnc(-c3ccccc3)c2)CC1	1875267248	SHCRCIQRROZGQI-UHFFFAOYSA-N	324.380	3.578	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1	38923	OSIFJLBIWKGVRK-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
O=C(CSc1nc2ccccc2[nH]1)Nc1ccccc1Cl	97858	NUEWOUZZJCEIDJ-UHFFFAOYSA-N	317.801	3.947	0	50	DHAA	
Cc1ccccc1N1C(=O)C[C@@H](c2c[nH]c3ccccc23)C1=O	177142	ALSBLGNLDWLSQW-AWEZNQCLSA-N	304.349	3.523	0	50	DHAA	
C[C@@H](Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1	214217	RALQRWYQHVMNOT-HNNXBMFYSA-N	316.395	3.718	0	50	DHAA	
Fc1cccc([C@H]2C[C@H](c3cccs3)Nc3ncnn32)c1	221864	NUITZTVPBMXDFQ-CHWSQXEVSA-N	300.362	3.625	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)c2cc(F)c(F)c(F)c2F)no1	444696	RBAOTOWPSXRKBC-UHFFFAOYSA-N	316.254	3.781	0	50	DHAA	aggregator
O=C(/C=C/c1ccc2c(c1)OCO2)NC1CCCCCCC1	475676	GDLZFCOVNATXDY-PKNBQFBNSA-N	301.386	3.658	0	50	DHAA	
Cc1cccc(N2C(=O)S[C@H](Nc3ccccc3C)C2=O)c1	975299	KNJQCGKYGZXTDA-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(=O)O)c2c1	1457179	MFJIYRWFCABQBX-UHFFFAOYSA-N	307.305	3.637	0	50	DHAA	
Cc1cc(C(=O)Nc2nnc(-c3cccs3)s2)c(C)o1	2769173	RFQIXUUIROAEKE-UHFFFAOYSA-N	305.384	3.729	0	50	DHAA	
CCCc1ccc(C(=O)COc2ccc(C=O)cc2OC)cc1	3295378	AWPZZOOXDIPCES-UHFFFAOYSA-N	312.365	3.722	0	50	DHAA	
C[C@@]1(Cc2ccccc2)OC(=O)N2CCc3ccccc3[C@]21C	4745444	QKFVPBUPWYXICK-PMACEKPBSA-N	307.393	3.912	0	50	DHAA	
Cc1ccc(CNS(=O)(=O)c2ccc(C(C)C)cc2)cc1	5698726	IUVCNAALYMSLEL-UHFFFAOYSA-N	303.427	3.597	0	50	DHAA	
Fc1ccccc1-n1c(S)nnc1-c1ccc2ccccc2n1	5927650	NQTQFHVRCWNMKJ-UHFFFAOYSA-N	322.368	3.910	0	50	DHAA	
CO[C@H]1CCCN(Cc2nc(-c3ccc(C)cc3)oc2C)C1	12585058	QWYZQRMEDBGGEL-INIZCTEOSA-N	300.402	3.569	0	50	DHAA	
C/C(=C(/NC(=O)c1ccccc1)C(=O)O)c1ccc(Cl)cc1	19860377	ILHRGNTZYDFIAE-PTNGSMBKSA-N	315.756	3.586	0	50	DHAA	
CCC[C@H](NC(=O)c1cccc(-n2cnnc2)c1)c1ccccc1	19938932	SXXIATXUDYBWNC-SFHVURJKSA-N	320.396	3.539	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(Cn2ccnc2)cc1	32913028	ULPJWDNUTMNEEF-UHFFFAOYSA-N	321.380	3.582	0	50	DHAA	
COc1cc(C(=O)Nc2ccccc2)ccc1Br	38537162	AIWJLYCHRYWNNL-UHFFFAOYSA-N	306.159	3.710	0	50	DHAA	in-vitro
O=C1CCC[C@H]1Cc1nc(C2CC2)nn1-c1ccccc1Cl	65375710	ILUSCQSGWXNNJS-LBPRGKRZSA-N	315.804	3.710	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1Cn1cnc(C2CC2)n1	67919900	HMCDGPUOGFTZQG-UHFFFAOYSA-N	314.776	3.821	0	50	DHAA	
CC(C)(C)OC(=O)n1ncc2cc(OC(F)(F)F)ccc21	71790153	BWWMSZUCQJXCLB-UHFFFAOYSA-N	302.252	3.718	0	50	DHAA	in-vitro
Cc1nn(C)c2c1[C@@H](c1c(Cl)cccc1Cl)CC(=O)N2	72115555	ZSPDEXGXZTZHBK-QMMMGPOBSA-N	310.184	3.509	0	50	DHAA	
CC(C)OC(=O)N1CCCC[C@@H]1c1ccc(CN(C)C)cc1	72170170	OWKUROPCQFPWDP-QGZVFWFLSA-N	304.434	3.820	0	50	DHAA	
Cn1ccc2ccc(C(=O)N3CCC[C@H]3c3nccs3)cc21	95521123	JJEFMPPPSULUBX-AWEZNQCLSA-N	311.410	3.612	0	50	DHAA	
Cc1ccc(-c2ccccc2CN2CC(N3CCCCC3)C2)o1	97506021	OWAXEROSPBRNQI-UHFFFAOYSA-N	310.441	3.925	0	50	DHAA	
Oc1ccc(-c2n[nH]cc2Oc2ccc(Cl)cc2)c(O)c1	100743498	JMPNPXAKVNKGGT-UHFFFAOYSA-N	302.717	3.934	0	50	DHAA	
Cc1ccc2[nH]c(-n3nc(C)c(Cc4ccccc4)c3O)nc2c1	103260109	LFEFEOLVKXXVGD-UHFFFAOYSA-N	318.380	3.662	0	50	DHAA	in-vitro
c1sc(C2CC2)nc1CNc1nnc(CC2CCCC2)o1	170592366	CRRSRRUWFXLXMR-UHFFFAOYSA-N	304.419	3.748	0	50	DHAA	
Cc1cnccc1N1CCC[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)C1	170613126	QYGPUZUDGLUWFG-HUUCEWRRSA-N	319.449	3.520	0	50	DHAA	
Cc1nnc([C@H](C)N2CCC(c3ccc(Cl)cc3)CC2)o1	185797309	VMLJVMNNFHDBCQ-NSHDSACASA-N	305.809	3.972	0	50	DHAA	
CCN(C(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)[C@H](C)c1cccc(O)c1	225385364	WCDASGWANSHGFG-RPCCPQHDSA-N	318.486	3.838	0	50	DHAA	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1[C@@H](C)c1ccc(F)cc1F	229556617	JBTLARYYYPTLPW-UYHISHBKSA-N	322.399	3.501	0	50	DHAA	
C[C@H](CC(=O)N1CCCC[C@H]1CCC(=O)O)c1cccc(F)c1	237523143	XQKMFBMIWPVZBQ-CJNGLKHVSA-N	321.392	3.565	0	50	DHAA	
Clc1cc(CN2CCCN3CCC[C@H]3C2)c2ncccc2c1	240423757	FQPUPHUJTHIGQN-KRWDZBQOSA-N	315.848	3.558	0	50	DHAA	
CCCn1c(CO)nnc1S[C@@H]1CCCCc2ccccc21	241869037	STWVYPCBMFTHBK-OAHLLOKOSA-N	317.458	3.740	0	50	DHAA	
CS[C@@H]1CCN([C@@H](C)c2nc(-c3ccccc3C)no2)C1	296435300	VQZGYOVJKDKTLL-QWHCGFSZSA-N	303.431	3.543	0	50	DHAA	
CCOC[C@@H]1CCN(C(=O)c2[nH]c3c(Cl)cccc3c2C)C1	408521125	JHBFNONTCFYJHA-GFCCVEGCSA-N	320.820	3.628	0	50	DHAA	
CSc1nc(C(F)F)cc(N(C)[C@@H](C)c2ccccn2)n1	408524602	WDOAVKVHSGQANW-VIFPVBQESA-N	310.373	3.729	0	50	DHAA	
CCc1ccc(CN(C)C(=O)NC2(c3cccc(C)c3)CC2)nc1	584886833	CSQKVRDIIKZZCZ-UHFFFAOYSA-N	323.440	3.783	0	50	DHAA	
Fc1cc(-c2cccc([C@H]3CNCCO3)c2)ccc1OC(F)F	863717946	CFNQXLDFQVUBKC-MRXNPFEDSA-N	323.314	3.755	0	50	DHAA	
CCn1ncc(C)c1NC(=O)C1(c2ccc(Cl)cc2)CCC1	1529194687	BRCLYZYCZVROMH-UHFFFAOYSA-N	317.820	3.925	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H]3C[C@H]4C[C@H]3[C@H]2C4)c2nccc(C)c2c1	2325783968	PPPXQHHKQJPAFV-KJGCVMFHSA-N	306.409	3.722	0	50	DHAA	
O=C(NC1(C(=O)O)CC(C2CCC2)C1)c1ccc2ccccc2c1	2325786139	FKIVHZAXGGDAEH-UHFFFAOYSA-N	323.392	3.603	0	50	DHAA	
CCOc1nc(Oc2ccccc2OC(F)(F)F)ncc1C	2325793522	YQFAQORNUOWZSC-UHFFFAOYSA-N	314.263	3.875	0	50	DHAA	
O=C(NCCc1c[nH]c2cccnc12)c1ccc2sccc2c1	2325823877	HBHDURQRGUDVLL-UHFFFAOYSA-N	321.405	3.750	0	50	DHAA	
Cc1cccc(OC(=O)NC(C(F)(F)F)C(F)(F)F)c1C	290398	WHFSLRLWGCWMHR-UHFFFAOYSA-N	315.213	3.885	0	50	DHAA	biogenic
S=C(Nc1ccccc1)Nc1ccc(Br)cn1	442972	WNZLSKSGJXNFOY-UHFFFAOYSA-N	308.204	3.653	0	50	DHAA	
Cc1ccccc1OC[C@@H](O)Cn1c(C(C)C)nc2ccccc21	446254	RYKNKZLLFLEPFT-INIZCTEOSA-N	324.424	3.908	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2OCCc3ccccc32)cc1Cl	528540	ZCMITQBQFYJVRF-INIZCTEOSA-N	301.773	3.901	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)N[C@H]1CCCc2ccccc21	610836	AWSDAXZZHQEPCW-INIZCTEOSA-N	324.380	3.672	0	50	DHAA	
CCOc1ccc(-c2nc(-c3ccccn3)no2)cc1OCC	618188	UNWFVDPYFRBWPJ-UHFFFAOYSA-N	311.341	3.596	0	50	DHAA	
CC(C)CN(CC(C)C)C(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C	1462928	HNHQJGPQHLCTSC-RBUKOAKNSA-N	307.478	3.913	0	50	DHAA	biogenic
Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1	2194262	XGPLRSIDIREMQJ-UHFFFAOYSA-N	306.413	3.941	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=O)Cc1ccccc1Cl	2730183	QVUCLLDLSWZBCQ-UHFFFAOYSA-N	323.801	3.678	0	50	DHAA	
CC(C)OCCCNC(=O)CCSc1ccc(Cl)cc1	2853576	DUFVWAOQDVVBND-UHFFFAOYSA-N	315.866	3.754	0	50	DHAA	
CC[C@@H](C)Sc1nnc(NC(=O)Cc2cccs2)s1	4731654	GSKYIUFNNGCKSY-MRVPVSSYSA-N	313.473	3.671	0	50	DHAA	
CCN(CC)C(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1	4856608	IAMAZAWIOIFUHD-UHFFFAOYSA-N	321.380	3.886	0	50	DHAA	
CC1(C)C(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)C1(C)C	11663124	JRRSQVJVGIOJBL-OAHLLOKOSA-N	318.436	3.911	0	50	DHAA	
COc1ccc(CCC(=O)N[C@H](C)c2cccc(OC)c2)cc1	12383766	HLTKJNHBKHNWDB-CQSZACIVSA-N	313.397	3.514	0	50	DHAA	
Fc1ccc(-c2cccc(-c3ccn(C[C@@H]4CCCO4)n3)c2)nc1	20513943	CYNDPWTZTCTMFT-KRWDZBQOSA-N	323.371	3.930	0	50	DHAA	
Nc1nc(/C=C\c2ccccc2)nc(/C=C\c2ccccc2)n1	22016223	AGFAEMXILMWFCF-XSYHWHKQSA-N	300.365	3.795	0	50	DHAA	
Cc1csc(-c2c[nH]c([C@@H]3CC(=O)N(C4CCCC4)C3)n2)c1	23380418	KBVLAOCLNGTKBG-GFCCVEGCSA-N	315.442	3.705	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)Cc2ccccc2F)on1	33270072	RFJDJAJRHRZZSY-MRXNPFEDSA-N	316.376	3.843	0	50	DHAA	
CCSCCN(Cc1cnc(COC)nc1)C1CCCCC1	55386347	FVMPSRAAJCVTHL-UHFFFAOYSA-N	323.506	3.511	0	50	DHAA	
COC(=O)Cc1ccc(O)c(-c2ccc(C)c3ncccc23)c1	65384505	ZJEKIJQSDQNMKE-UHFFFAOYSA-N	307.349	3.631	0	50	DHAA	
CCOc1ncccc1-c1ccc(NC(C)=O)c2ncccc12	67946998	XUSDOEROIKDQLO-UHFFFAOYSA-N	307.353	3.654	0	50	DHAA	
Cc1nccnc1N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1	71753342	DJIVMJNRESINBD-AWEZNQCLSA-N	324.211	3.670	0	50	DHAA	
COc1ccc([C@H](C)c2ccccc2)cc1C(=O)CCC(=O)O	71770762	MVSXBEHXWIMCBV-CYBMUJFWSA-N	312.365	3.895	0	50	DHAA	
O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(CN2CCCCC2)cc1	103410017	MMZKXUHMCCLEBY-YTQUADARSA-N	312.457	3.591	0	50	DHAA	
CC(C)n1cc(C(=O)N2CCSc3ccc(Cl)cc32)cn1	170605764	VKFACQTUHNTEFQ-UHFFFAOYSA-N	321.833	3.870	0	50	DHAA	
C[C@@H](c1ccccc1F)N(C)C(=O)CC[C@H](N)c1ccccc1	170621409	RBYVKULDBPYXQI-KSSFIOAISA-N	314.404	3.825	0	50	DHAA	
Cc1cccc2nc(C3CCN(C(=O)c4ccco4)CC3)oc12	188521854	ICCPWAMAEYPXJE-UHFFFAOYSA-N	310.353	3.749	0	50	DHAA	
Cc1ccc(OC[C@@H]2CCCN(Cc3cscn3)C2)cc1	216481282	IBGIJNKNRBLBBH-OAHLLOKOSA-N	302.443	3.743	0	50	DHAA	
CCCC[C@H](NC(=O)c1c(F)cccc1OC)c1cccnc1	223788995	RHENRXHNLWVNKS-HNNXBMFYSA-N	316.376	3.891	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccccc1OC1CCC1	225398019	IEIMMDYAMWIVQE-UHFFFAOYSA-N	311.337	3.599	0	50	DHAA	
CC(=O)c1cc(C(=O)Nc2cc3[nH]ncc3cc2C)ccc1C	225720745	CKCXOZAWJRUSJG-UHFFFAOYSA-N	307.353	3.635	0	50	DHAA	
CCCCOc1ccc(S(=O)(=O)NC(C)C)cc1C(C)C	230515516	HSJYGZAUNDNOHK-UHFFFAOYSA-N	313.463	3.676	0	50	DHAA	
Cc1ccc(NC(=O)NC[C@H](C)N2CCCC[C@H]2C)cc1C	241126054	JJDTVWSSVQVCEN-CVEARBPZSA-N	303.450	3.688	0	50	DHAA	
C[C@H](Nc1ccccc1NS(=O)(=O)C1CC1)c1ccccc1	282137252	LQMJBGGNULQVIO-ZDUSSCGKSA-N	316.426	3.764	0	50	DHAA	
Cc1cc(Nc2cnn(CC(C)C)c2C2CC2)nc(C2CC2)n1	340889499	GKLDSALIUDSSMP-UHFFFAOYSA-N	311.433	4.136	0	50	DHAA	
CC1(C)CN(C(=O)c2cnc(C3CC3)nc2)C[C@@H]1c1ccccc1	426395134	GEIXIOWLRCNSLB-QGZVFWFLSA-N	321.424	3.620	0	50	DHAA	
O=C(N[C@H]1C[C@H](c2ccccc2)C1)[C@@H]1C[C@]12CCc1ccccc12	437455988	VNCWWHYURYHBJU-JEEBJRHZSA-N	317.432	3.953	0	50	DHAA	
CN1CCC(OCc2nc(-c3ccc4ccccc4c3)no2)CC1	924071463	RJPGOTGSLKARSY-UHFFFAOYSA-N	323.396	3.501	0	50	DHAA	
Cc1ccc(C(=O)Nc2nccn2CC(C)C)c2ncccc12	931537336	VBXIQFMEEVQMBS-UHFFFAOYSA-N	308.385	3.648	0	50	DHAA	
C[C@H]1CCC(=O)N1c1ccc(NC(=O)c2cccn2C2CC2)cc1	952983154	OCGBASQMLNIWDV-ZDUSSCGKSA-N	323.396	3.591	0	50	DHAA	
CC[C@@H](c1ccccc1)N1CCC(CN=S(C)(C)=O)CC1	952992661	IQUZMNYYWBJRFY-KRWDZBQOSA-N	308.491	3.577	0	50	DHAA	
CC(C)c1nc(CCN[C@@H]2CCN(c3ccccc3)C2)cs1	1506419592	GAFXNXQAACVKPY-OAHLLOKOSA-N	315.486	3.678	0	50	DHAA	
CSc1cccc(NC(=O)N2CCC[C@@]3(CCC[C@H]3O)C2)c1	1704329161	NPLPACFAULYSPL-WBVHZDCISA-N	320.458	3.567	0	50	DHAA	
CC(C)(C)OCCN[C@H](c1ccc(Cl)cc1)c1cn[nH]c1	1775992777	MSIIUWUUBHJPJE-OAHLLOKOSA-N	307.825	3.557	0	50	DHAA	
CC1(C)CC[C@@H](COc2ccc(CN3CCOCC3)cc2)C1	1875357593	MTPNUMNRLYMPJJ-QGZVFWFLSA-N	303.446	3.724	0	50	DHAA	
Cc1ncc(CN(C)Cc2ccc(-c3cccnc3)c(F)c2)n1C	2325808775	UOURNGAAZOYEEN-UHFFFAOYSA-N	324.403	3.562	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)CN[C@H](C)Cc1ccccc1C	2325841178	HKLNUTVHQKWTGN-RTBURBONSA-N	311.469	3.675	0	50	DHAA	
O[C@@H]1CN(Cc2cccc3cccnc23)CC[C@H]1c1ccccc1	2356144246	OSIBCSAFRYLLPI-VQTJNVASSA-N	318.420	3.585	0	50	DHAA	
COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C(C)=O)cc1	441459	QLKJIRVHQRVPEV-IBGZPJMESA-N	308.381	3.701	0	50	DHAA	
CC[C@H](Sc1ncccn1)C(=O)Nc1c(C)cccc1C	619974	LIYUAFKYDNJJGR-ZDUSSCGKSA-N	301.415	3.603	0	50	DHAA	
CC1(C)CC(NC(=O)c2cccc3ccccc23)CC(C)(C)N1	1265685	VKYWGPIIZGNHRR-UHFFFAOYSA-N	310.441	3.879	0	50	DHAA	aggregator
CC(=O)Nc1cc(C)c(Br)c(C)c1Br	2519667	ZUZZPANFTALQLV-UHFFFAOYSA-N	321.012	3.787	0	50	DHAA	
O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1cccnc1	2838872	GBNWPYFERGQCKI-UHFFFAOYSA-N	302.333	3.565	0	50	DHAA	
Fc1ccccc1/C=C/c1nn2c(-c3cccnc3)nnc2s1	4540207	KZYUUUWCGUFZAD-BQYQJAHWSA-N	323.356	3.557	0	50	DHAA	
CCN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O	4695314	QKEFASJJOCKTFP-JXMROGBWSA-N	312.188	3.505	0	50	DHAA	
COc1cccc(OCC(=O)c2ccc(Br)cc2)c1	4776279	GUQQRONYLHFUBT-UHFFFAOYSA-N	321.170	3.719	0	50	DHAA	biogenic
CSc1ccccc1C(=O)NCCCc1ccc(F)cc1	10542339	VMOGSWQAFXWTDY-UHFFFAOYSA-N	303.402	3.910	0	50	DHAA	
CC[C@H]1CN(Cc2cccc(O)c2)Cc2cc(OC)ccc2O1	12245059	NCNHSJCWESDIPN-KRWDZBQOSA-N	313.397	3.574	0	50	DHAA	
CCOc1ccccc1NC(=S)NCCc1ccc(F)cc1	13519783	WDKPUYVTPLXTGL-UHFFFAOYSA-N	318.417	3.754	0	50	DHAA	
Cc1cc(O[C@@H](C)C(=O)Nc2cccnc2)cc(C)c1Cl	14000137	QJNFOWOJEBFILX-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
Cc1c(F)cccc1NC(=O)CN[C@H](C)c1cc(F)cc(F)c1	65456220	JRWOZAFHHOSTOC-LLVKDONJSA-N	322.330	3.702	0	50	DHAA	
COc1ccnc(CN2CCCC[C@@H]2c2ccc(F)cc2)c1	72152395	FOULJEWZJKOGOI-GOSISDBHSA-N	300.377	3.957	0	50	DHAA	
CC[C@]1(CO)CCCN(Cc2nc(-c3ccccc3)cs2)C1	91664145	GJAKZPBGCUWDDH-SFHVURJKSA-N	316.470	3.795	0	50	DHAA	
COC(=O)c1cc(-c2ccccc2)nn1-c1ccc(F)cc1F	95100063	FRSDEIADASEMBH-UHFFFAOYSA-N	314.291	3.604	0	50	DHAA	in-vitro
CC(C)c1cc(CN(C)Cc2ccc(Cn3cccn3)cc2)no1	97243961	GCYOQXDZDDMRTF-UHFFFAOYSA-N	324.428	3.675	0	50	DHAA	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2	100373652	MNJNPLVXBISNSX-WDNDVIMCSA-N	314.212	3.775	0	50	DHAA	in-man
Cc1cccc(C)c1OCCCn1c2c(sc1=O)CCCC2	170626216	VJONNKXYVTUHON-UHFFFAOYSA-N	317.454	3.875	0	50	DHAA	
Cc1noc2ncnc(N[C@H](C)c3cccc(OC(C)C)c3)c12	195509090	QSJIOQPYXCBGJW-LLVKDONJSA-N	312.373	3.887	0	50	DHAA	
CCO[C@H]1C[C@@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2	225390650	XKHQCMYMGOHEAS-LSDHHAIUSA-N	315.369	3.641	0	50	DHAA	
CCC[C@H](NC(=O)[C@H](OC)c1ccc(O)cc1)c1ccccc1	225621517	USEXPNPWKMKDSN-ZWKOTPCHSA-N	313.397	3.737	0	50	DHAA	
Cc1ccccc1[C@H]1CCCN1C(=O)CCc1ccccc1N	261908797	PYBGEWNJHWCTAC-LJQANCHMSA-N	308.425	3.874	0	50	DHAA	
C[C@@H]1Oc2ccc(Cl)cc2CN(c2cc(F)cc(F)c2)C1=O	263618002	QVBFBKVITWOROQ-VIFPVBQESA-N	323.726	3.932	0	50	DHAA	
O=C(NC[C@H]1CCCOC1)c1c(Cl)cc(Cl)cc1Cl	294468778	NDZHERJFMJHSJJ-MRVPVSSYSA-N	322.619	3.803	0	50	DHAA	
C[C@H](CC1CCOCC1)NC[C@H]1CCO[C@@H]1c1ccccc1	328626298	LNOSTFZNWLSRBO-ATZDWAIDSA-N	303.446	3.559	0	50	DHAA	
N=C(O)[C@@H]1[C@@H]2CCC[C@@H]2CN1C(=O)[C@@H]1CC[C@H]2CCCC[C@H]2C1	329909619	MQBNRNJMDKYUBV-GGGWTEGZSA-N	318.461	3.755	0	50	DHAA	
C[C@H](c1ccc(-c2ccc3c(c2)OCC3)cc1)N1CCOCC1	426662555	XEZAGCYWQUXHPI-OAHLLOKOSA-N	309.409	3.682	0	50	DHAA	
C[C@H](C1CC1)n1cc(NC(=O)c2cccc(C(F)(F)F)n2)cn1	450788983	VGLCKTVMTSBDFG-SECBINFHSA-N	324.306	3.520	0	50	DHAA	
Cc1cc(CN(C)C(=O)C[C@@H](c2ccccc2)c2ccco2)on1	825297023	IWRJDLLZSOBTHG-KRWDZBQOSA-N	324.380	3.757	0	50	DHAA	
Cc1nccn1Cc1ccccc1NC(=O)c1cccn1C1CC1	828184556	DPUGDTNKCGYSIH-UHFFFAOYSA-N	320.396	3.629	0	50	DHAA	
COc1ccc(Cl)c(Cl)c1I	1083799948	DTRGRMYVYUPCMU-UHFFFAOYSA-N	302.926	3.607	0	50	DHAA	
C[C@@H]1C(=O)Nc2ccc(-c3csc(CC(F)(F)F)n3)cc21	1318924468	VDGKYJJOZBSLCK-ZETCQYMHSA-N	312.316	3.971	0	50	DHAA	
CN(CC1CCC1)c1noc(-c2ccc(Cl)cc2)c1C(=O)O	1704337232	PEEHTASYBGYPGD-UHFFFAOYSA-N	320.776	3.930	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)s1	51169	YZKDGMGIRWLANX-UHFFFAOYSA-N	307.444	3.701	0	50	DHAA	
COc1ccc(N(C(=O)c2ccccc2O)[C@H](C)C2CC2)cc1	189275	KVRWQPLSDUXOHQ-CYBMUJFWSA-N	311.381	3.846	0	50	DHAA	
COc1ccccc1CC(=O)Nc1nc(-c2ccccc2)cs1	318348	PBUBWARIYDQRIJ-UHFFFAOYSA-N	324.405	4.000	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1	395737	HUFUBRUPIWODCX-UHFFFAOYSA-N	311.381	3.864	0	50	DHAA	
O=C(CCNc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2	409552	XFXYDBIWSQVWIH-UHFFFAOYSA-N	321.735	3.893	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1Cl	450706	WDTDNQCOFROZMB-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
Cc1ccc(OC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1C	613827	LUTSGJSDMVORGG-INIZCTEOSA-N	323.392	3.570	0	50	DHAA	
CCc1c(C)sc(NC(C)=O)c1C(=O)NCc1ccccc1	1053571	SLWFHOZODCMAPU-UHFFFAOYSA-N	316.426	3.507	0	50	DHAA	
CC(C)c1cccc(OCCCn2cnc3ccccc3c2=O)c1	2863128	DZGPFTSTLAYVOB-UHFFFAOYSA-N	322.408	3.989	0	50	DHAA	
O=C(NCCSCc1ccco1)Nc1ccc(Cl)cc1	4197941	DMYBFHBFDACRRD-UHFFFAOYSA-N	310.806	3.988	0	50	DHAA	
CCOC(=O)CNC(=O)OC1CCCCCCCCCCC1	4828628	UPXXCGIBYMODKD-UHFFFAOYSA-N	313.438	3.949	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@H](c1ccc(Cl)c(Cl)c1)NCC2	5030752	ACIPGBAJNWOPTK-CQDKDKBSSA-N	300.229	3.949	0	50	DHAA	
O=C1N[C@H](c2ccc(Cl)cc2)Nc2sc3c(c21)CCC3	5241190	HWCIBADVEGRJGX-ZDUSSCGKSA-N	304.802	3.744	0	50	DHAA	
Cc1cccc(CN2CC[C@H](NC3CCCCC3)CCC2=O)c1	12328360	BJMXGBOYUXOYAU-LJQANCHMSA-N	314.473	3.798	0	50	DHAA	
COc1ccc(N[C@@H]2CCCN(C3Cc4ccccc4C3)C2)cc1	12436278	NDGJYPPGXHFXKK-LJQANCHMSA-N	322.452	3.739	0	50	DHAA	
COc1cc(N)c(Cl)cc1NC(=O)c1ccc(Cl)cc1	16511908	DVRBXGQCCYVHRO-UHFFFAOYSA-N	311.168	3.837	0	50	DHAA	
Cc1nc(CCN2CCC(Oc3ccccc3C)CC2)cs1	19744480	ARNCDQPACQYXLC-UHFFFAOYSA-N	316.470	3.846	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2C)cc1	36567560	UCORMAKGKOMTLX-UHFFFAOYSA-N	324.380	3.604	0	50	DHAA	
CCn1nc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1C	77438334	HXUBCHZOSHEHBQ-QGZVFWFLSA-N	315.392	3.718	0	50	DHAA	
c1ccc2c(c1)C[C@H](Cc1ccc(NC3CCCC3)nn1)CO2	92078103	FPBRJFQQPBCPDC-CQSZACIVSA-N	309.413	3.625	0	50	DHAA	
Cc1cc(NC(=O)C[C@@H](O)C(C)C)ccc1Oc1ccncc1	192588874	OCHQDEOSCROVCX-MRXNPFEDSA-N	314.385	3.528	0	50	DHAA	
NC(=O)C1CCN(Cc2cccc3c2sc2ccccc23)CC1	219953115	OYXJZPBWZJUNMO-UHFFFAOYSA-N	324.449	3.752	0	50	DHAA	
CSc1cccc(NC(=O)N2CC[C@H]([C@H]3CCOC3)C2)c1C	241383517	MVXRVLYZSHQFSH-KBPBESRZSA-N	320.458	3.607	0	50	DHAA	
Cc1ccc(C(=O)NC[C@@H]2CCCN2C2CCCCC2)s1	252507317	WGWURFOSHUGVIE-HNNXBMFYSA-N	306.475	3.583	0	50	DHAA	
CCC[C@@H](C)C(=O)N(Cc1ccc(F)cc1)C1CCOCC1	277178785	SAFJOYWCYINISE-CQSZACIVSA-N	307.409	3.770	0	50	DHAA	
CC[C@H](C(=O)Nc1ccccc1)N(C)Cc1cc(C(C)C)on1	299790872	CUOQARYWPPQMJC-MRXNPFEDSA-N	315.417	3.647	0	50	DHAA	
c1ccc(-c2nc(CN3CC[C@@]4(CCCOC4)C3)cs2)cc1	341989671	MJSWQPKYCXLOAE-SFHVURJKSA-N	314.454	3.813	0	50	DHAA	
O=C(c1ccc(-c2ccc3c(c2)OCCO3)cc1)N1CCCCC1	426563156	DSROIRLOYWVKEF-UHFFFAOYSA-N	323.392	3.751	0	50	DHAA	
COc1cccc2c(N3CCC(OC(C)C)CC3)nccc12	649272491	UPAJGEXUPXGYFC-UHFFFAOYSA-N	300.402	3.637	0	50	DHAA	
COc1cnccc1[C@@H](C)N[C@H](C)c1ccc(C(F)F)nc1	657985463	SEMXVTFWDKZDHA-GHMZBOCLSA-N	307.344	3.835	0	50	DHAA	
CCOc1ccc([C@@H](CC)NC(=O)Cc2cc(C)ccn2)cc1	670449153	AAVARCZORWNVHP-GOSISDBHSA-N	312.413	3.599	0	50	DHAA	
COc1ccc(NC(C)(C)C(=O)N[C@H](C)C2=CCCCC2)cc1	824679472	ICBGOVOMJOEHHW-CQSZACIVSA-N	316.445	3.891	0	50	DHAA	
Clc1ccc2nc(CN3CC[C@H]4CCCC[C@H]4C3)cn2c1	1321857695	IAOJGTGVRQDKKN-KGLIPLIRSA-N	303.837	4.000	0	50	DHAA	
Cc1cnc(-n2cnnc2)c(-c2ccc3sc(C)nc3c2)c1	1875242816	CUGGHRZHIJUEBZ-UHFFFAOYSA-N	307.382	3.556	0	50	DHAA	
COc1ccc([C@@H]2CC(=O)n3c(nc4ccccc43)S2)cc1	167094	DECVXCDBMGUMGC-HNNXBMFYSA-N	310.378	3.922	0	50	DHAA	
CC(C)c1ccc(OC[C@H](O)Cn2cnc3ccccc32)cc1	242904	QJUDJMQXBQEPNK-MRXNPFEDSA-N	310.397	3.600	0	50	DHAA	
CCN(CC)CCn1c(C(C)(C)C)cn2c3ccccc3nc12	274330	IOMSMITUTWVOTR-UHFFFAOYSA-N	312.461	3.928	0	50	DHAA	
CCOC(=O)c1c(CN2CCCCC2)oc2ccc(OC)cc12	380835	GCWVFAKIMDGKKD-UHFFFAOYSA-N	317.385	3.604	0	50	DHAA	
CCc1c(C)c2ccc(OCC(=O)C(C)(C)C)cc2oc1=O	464841	QQEZZOHBVWBUAF-UHFFFAOYSA-N	302.370	3.658	0	50	DHAA	
CCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1N	2754441	ZQWOPKRLKGEXQI-UHFFFAOYSA-N	305.399	3.963	0	50	DHAA	
CCCOc1ccc2c3c(c(=O)oc2c1OCCC)CCC3	2993436	VHANPLVPNDUZJT-UHFFFAOYSA-N	302.370	3.859	0	50	DHAA	
O=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1	3208046	UKOAKDJZVZQHAH-KPKJPENVSA-N	305.742	3.924	0	50	DHAA	
Cc1ccc(COc2ccsc2-c2nnc(S)[nH]2)cc1	5738468	VXYMOAFRQLJKEF-UHFFFAOYSA-N	303.412	3.709	0	50	DHAA	
Cn1c(SCCOc2ccccc2F)nc2ccccc21	12428131	BNGGQBHMDWBQER-UHFFFAOYSA-N	302.374	3.884	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(C(=O)CCSC)C2)c1	12438323	JNRQOPRAOCPADM-MRXNPFEDSA-N	321.486	3.620	0	50	DHAA	
Cc1cc(C)c2c(=O)[nH]c(SCc3ccccc3C)nc2n1	13659213	UTPRCADIDLJHPD-UHFFFAOYSA-N	311.410	3.536	0	50	DHAA	
C[C@@H]1CCCN(C(=O)COc2cc(Cl)ccc2Cl)C1	16580777	NXOGKBHRMBGLPS-SNVBAGLBSA-N	302.201	3.631	0	50	DHAA	
C[C@H]1CN(CCCOc2cc(Cl)ccc2Cl)C[C@H](C)O1	20167149	LIKHRWUHHPZKIE-RYUDHWBXSA-N	318.244	3.872	0	50	DHAA	
CCN(CC)[C@@H](CNCc1cccc(F)c1F)c1ccco1	32603481	OVJMKMFRBXBGQI-HNNXBMFYSA-N	308.372	3.731	0	50	DHAA	
Cc1cc(C)c(CN2CCC[C@H]2c2ccccn2)c(C)c1CO	55245279	YVCIOGQAIDYMNC-FQEVSTJZSA-N	310.441	3.836	0	50	DHAA	
C[C@H](Cc1ccccc1F)NCc1nc(C2CCCCC2)no1	65375372	ICVWJSVKEKAKQO-CYBMUJFWSA-N	317.408	3.977	0	50	DHAA	
COC[C@H]1CCC[C@H]1n1ccnc1-c1cc(C)c(O)c(C)c1	67712939	DZGUHUWGGZWKBM-GDBMZVCRSA-N	300.402	3.860	0	50	DHAA	
CCCC(=O)C1CCN(Cc2cnc3cc(O)ccc3c2)CC1	71763882	KLXHOFMZJFHOTD-UHFFFAOYSA-N	312.413	3.522	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)c3ccccc3F)cc2)nn1	72116092	VBVXXTJRMYWYLH-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
CCCOC[C@@H]1CCN(C(=O)c2ccc3oc(C)cc3c2)C1	91770626	ZJRCDTNZTHJMSB-CQSZACIVSA-N	301.386	3.630	0	50	DHAA	
C[C@H](CCc1ccc(OC(F)F)cc1)N[C@H]1CCCC[C@@H]1O	120463708	WWNLJIZNRPBARP-KCXAZCMYSA-N	313.388	3.502	0	50	DHAA	
COc1ccccc1-c1nnc(CN[C@@H]2CCC[C@@H](C)[C@H]2C)o1	163014632	VKHCNQVUEUZTGC-UMVBOHGHSA-N	315.417	3.660	0	50	DHAA	
FC(F)(F)c1ccc(N2CCSC2)c(Br)c1	169725676	LIODHFGDUXLICP-UHFFFAOYSA-N	312.154	3.979	0	50	DHAA	
OC1(CNc2ncnc3sc4c(c23)CCC4)CCCCCC1	170630522	XJDXCOARCVXQAT-UHFFFAOYSA-N	317.458	3.677	0	50	DHAA	
COC[C@@H](c1ccccn1)N(C)Cc1cc(-c2ccccc2)no1	215149208	RNCGUBKTRGYSFH-IBGZPJMESA-N	323.396	3.556	0	50	DHAA	
Cc1cnccc1CN(C)C(=O)Cc1ccccc1C(F)(F)F	220420809	UXEDBVZPKUAEOH-UHFFFAOYSA-N	322.330	3.610	0	50	DHAA	
CC(C)n1cccc1C(=O)N(C)Cc1c[nH]nc1-c1ccccc1	244795655	RKYAADZLXFPYCF-UHFFFAOYSA-N	322.412	3.731	0	50	DHAA	
Cc1cnc(C2CCN(C(=O)c3ccccc3C)CC2)s1	277578961	BQCRRTLAXZHNAF-UHFFFAOYSA-N	300.427	3.780	0	50	DHAA	
CC(C)n1ccc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)n1	280658556	CYCSGOIAAAUEER-OAHLLOKOSA-N	316.380	3.972	0	50	DHAA	
c1ccc(Cn2ccnc2Sc2nc3ccccc3o2)nc1	301253759	JWBWHYFDZZOKMT-UHFFFAOYSA-N	308.366	3.619	0	50	DHAA	
Cc1nnc2ncc(-c3ccc([C@H](C)N4CCCCC4)cc3)cn12	426503701	UWVLQVLYFTZNHW-AWEZNQCLSA-N	321.428	3.647	0	50	DHAA	
COCc1nc(-c2ccc3nccnc3c2)n(C2CCCCC2)n1	670445002	FEHQLEGZKFKSJW-UHFFFAOYSA-N	323.400	3.540	0	50	DHAA	
O=C(NCc1cccs1)C1(N2CCCCC2)CCCCC1	827661137	HXHUVZWABJEAFT-UHFFFAOYSA-N	306.475	3.553	0	50	DHAA	
Cc1oc2ccccc2c1[C@H](C)NCCc1nnc2ccccn12	924574194	GXPVNJVREBFNSI-ZDUSSCGKSA-N	320.396	3.677	0	50	DHAA	
CSc1cccc(CN(C)C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)c1	1565515681	VYILEGLHZLFHPA-BJJXKVORSA-N	304.459	3.739	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccc(F)c1C)C2	1704339816	OILLYWHWIQYXKJ-AEFFLSMTSA-N	305.393	3.555	0	50	DHAA	
Cc1cc(=O)nc(-c2ccc(-c3ccc(F)c(C)c3O)cc2)[nH]1	1772704702	DQFRVSGVMDOSOP-UHFFFAOYSA-N	310.328	3.565	0	50	DHAA	
Cc1cc(-c2ccc(OCCn3ccnc3)cc2)c(F)cc1O	1772709924	KRILTTQGUZUCCK-UHFFFAOYSA-N	312.344	3.782	0	50	DHAA	
O=C(NCC1(Cc2ccccc2)CC1)Nc1ccc2n[nH]cc2c1	1776002575	JKGCEZKCXIYVIG-UHFFFAOYSA-N	320.396	3.707	0	50	DHAA	
Cc1sc2nc(Cc3cn4cccc(C)c4n3)nc(O)c2c1C	1875339194	CYEBYIUNTVVJLK-UHFFFAOYSA-N	324.409	3.561	0	50	DHAA	
O=C(NCCOc1cccc(Cl)c1)N1CCCC2(CCC2)C1	1875342450	RSQCKEJOHJWIJV-UHFFFAOYSA-N	322.836	3.695	0	50	DHAA	
Cc1nc(-c2ccccc2OC[C@H]2C[N@@]2CC2CC2)cs1	1875381085	KDSFTSQDSSTSBZ-AUUYWEPGSA-N	300.427	3.592	0	50	DHAA	
O=C1C[C@@H](c2ccc(Cl)cc2)c2cc3c(cc2N1)OCO3	104624	QRECZJIHMJHHER-NSHDSACASA-N	301.729	3.543	0	50	DHAA	
COc1ccccc1-c1nc(-c2ccc(Br)o2)no1	116771	QLLJJRSZQXRNKB-UHFFFAOYSA-N	321.130	3.768	0	50	DHAA	
Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(Cl)cc1	168999	MAMSGTAPEXYENG-UHFFFAOYSA-N	322.739	3.736	0	50	DHAA	
COC(=O)[C@H](C(C)=O)C1c2ccccc2Sc2ccccc21	209177	CFYIGZAFWPXVOV-MRXNPFEDSA-N	312.390	3.661	0	50	DHAA	
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1	233216	MCAIPVUGMRIXBJ-UHFFFAOYSA-N	314.410	3.627	0	50	DHAA	
COc1ccc(CNCc2cc(C)c(OC)cc2C)c(OC)c1	293513	ZGXWLGSNVMCHAI-UHFFFAOYSA-N	315.413	3.619	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1cc(-c2ccc(F)cc2)on1	3907609	CXNWEWWUZOXNMX-UHFFFAOYSA-N	310.328	3.753	0	50	DHAA	
Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)[C@@H]1CCCO1	4386754	TZXFDPXLLWPIDB-KRWDZBQOSA-N	321.380	3.656	0	50	DHAA	
CC(=O)Oc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1	4843112	IZAHGUYGYCSXAQ-UHFFFAOYSA-N	323.270	3.883	0	50	DHAA	
COc1ccc(CC[C@@H]2CCCN(Cc3[nH]cnc3C)C2)cc1	12198008	KOHAIZVKOFCOSE-KRWDZBQOSA-N	313.445	3.572	0	50	DHAA	
Cc1ccc(-c2ccc(Nc3cccc(C(=O)O)c3)nn2)cc1	32920048	ILPKJCCKFNAVJR-UHFFFAOYSA-N	305.337	3.894	0	50	DHAA	
CC(C)c1noc([C@H]2CCCN2Cc2snnc2C(C)C)n1	77376260	LIJZBBSHWLFOHX-LLVKDONJSA-N	321.450	3.505	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1ccc(-c2cc[nH]n2)cc1	97217572	WQXCUUGZYMJLDF-GOSISDBHSA-N	320.396	3.695	0	50	DHAA	
C1C2CC3CC1CC(C2)C3N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	100060070	DGBCPCJXUAXBRF-UEULYICPSA-N	314.517	3.617	0	50	DHAA	
Cc1ccn(-c2ccccc2CNC(=O)CCC2CCCC2)n1	151979272	GFYPZMSSRUFLIW-UHFFFAOYSA-N	311.429	3.767	0	50	DHAA	
CN(OCc1ccccc1)C(=O)Nc1ccc2c(c1)C(=O)CCC2	161776583	QBAZVPUPGGOLBW-UHFFFAOYSA-N	324.380	3.801	0	50	DHAA	
CC1CCC(NC(=O)[C@@H](C)N2CCC3(CCCCC3)C2)CC1	170639915	KPASLKOVPMPANV-AQFXKWCLSA-N	306.494	3.726	0	50	DHAA	
Cc1ccc(N2CCC(N[C@@H](C)c3ccsc3)CC2)nc1	170670586	JTSNZDSOMHSRIG-AWEZNQCLSA-N	301.459	3.771	0	50	DHAA	
Cc1csc(N(C(=O)c2cc3nc(C)ccc3o2)C2CC2)n1	172599251	SSSHQFNGJZIXKH-UHFFFAOYSA-N	313.382	3.710	0	50	DHAA	
C[C@@H](c1ccccn1)N(C)C(=O)CCc1ccc2[nH]ccc2c1	180052262	XDRGCPKAVZOHET-AWEZNQCLSA-N	307.397	3.715	0	50	DHAA	
Cc1nc2ccc(NC(=O)[C@@H]3CCCc4cccnc43)cc2o1	193953777	NCWJSMQVARDLQO-CQSZACIVSA-N	307.353	3.590	0	50	DHAA	
CSC1(CNC(=O)Nc2ccc(C(C)=O)c(Cl)c2)CC1	193961813	JGFWQGBUHZSBJQ-UHFFFAOYSA-N	312.822	3.560	0	50	DHAA	
CCN(C(=O)CO[C@@H]1CCC[C@@H](C)C1)[C@H](C)c1cccc(O)c1	230162769	VZEOSXCREMJPFX-IIDMSEBBSA-N	319.445	3.897	0	50	DHAA	
Cc1cccc(C)c1NC(=S)NC[C@H](C)N1CCCC[C@H]1C	245264698	DUDCZGJOECMPLN-CVEARBPZSA-N	319.518	3.853	0	50	DHAA	
C[C@H](N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)c1cnc2ccsc2c1	248767342	XFXSVYPJXXPKMP-XYZKALLWSA-N	314.454	3.905	0	50	DHAA	
CC[C@H](C)[C@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1nc2ccccc2[nH]1	252513097	XHUHFRCZWUVSAF-PQKJENKHSA-N	323.440	3.979	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)CC1CC1)C[C@H](C)C2	253416741	YBTSCKHGOWHRQN-OLZOCXBDSA-N	317.429	3.586	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(CN)(c2ccccc2Cl)CC1	255187372	DCBFEUWSMWOEGN-UHFFFAOYSA-N	324.852	3.567	0	50	DHAA	
Cc1coc2ccc(NC(=O)N[C@@H](C)C3=CCN(C)CC3)cc12	274829717	HDNXRHCQIQNQRL-ZDUSSCGKSA-N	313.401	3.513	0	50	DHAA	
C[C@]1(F)CCCN(C(=O)c2coc(-c3ccccc3Cl)n2)C1	295477839	IIHQHLGURIUPPC-INIZCTEOSA-N	322.767	3.959	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)c2cc3cccnc3s2)CC12CCC2	451952639	GYLUWVGDSMOYJL-AWEZNQCLSA-N	300.427	3.947	0	50	DHAA	
Cc1cc(C)c2c(c1)N(Cc1nc(-c3ccccn3)no1)CCC2	604046158	HUXBDNATPRNDFN-UHFFFAOYSA-N	320.396	3.701	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)N(C)Cc2cc3cc(F)ccc3[nH]2)n1	670441442	ILRSIOCRZCJRAH-CQSZACIVSA-N	314.408	3.641	0	50	DHAA	
Cc1nccn1CC[C@@H](C)N(C)Cc1ccc2ncccc2c1	823647205	ITMWXBKNEGMAJV-OAHLLOKOSA-N	308.429	3.650	0	50	DHAA	
Fc1cc(-c2cccc([C@@H]3CNCCO3)c2)ccc1OC(F)F	863717945	CFNQXLDFQVUBKC-INIZCTEOSA-N	323.314	3.755	0	50	DHAA	
CN(CCCOc1ccccc1)[C@@H]1CCN(c2ccccc2)C1	1506426362	OCUAYCDLNMNAJT-LJQANCHMSA-N	310.441	3.666	0	50	DHAA	
C[N@@]1[C@@H](c2ccc(Br)cc2)[C@@H]1C(=O)c1ccccc1	1857524789	YELFGIPNSMJKET-DAYGRLMNSA-N	316.198	3.687	0	50	DHAA	
CCCN1CC[C@H](n2ccnc2-c2ccc3ncccc3c2)C1	1857696383	YBRHTPSIVZVJLC-KRWDZBQOSA-N	306.413	3.755	0	50	DHAA	
C[C@H](NCc1cccc2c1OCCCO2)c1ccc(F)c(O)c1	1875285018	ABTYDZQDBSSRMZ-LBPRGKRZSA-N	317.360	3.543	0	50	DHAA	
N[C@@H](Cc1cccc(-c2cnc3cccnc3c2)c1)CC1CC1	2325857962	VYKADHLNVPKJBN-GOSISDBHSA-N	303.409	3.967	0	50	DHAA	
Cc1cccc2cc(-c3ccc(CN(C)C)cc3CO)cnc12	2356149174	NYVHYXLPIPZCLX-UHFFFAOYSA-N	306.409	3.764	0	50	DHAA	
Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3F)sc2n1	108983	KKIYVNFPEVHFBC-UHFFFAOYSA-N	315.373	3.887	0	50	DHAA	
O=C(OC[C@H]1CC(c2ccccc2)=NO1)c1ccc(Cl)cc1	158583	ZYWUXXOYNZPGBY-OAHLLOKOSA-N	315.756	3.690	0	50	DHAA	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)c1ccccc1	209597	QKCAZDXRTBFBNR-UHFFFAOYSA-N	308.164	3.606	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN(Cc2cccc(Cl)c2Cl)C1	237413	XAUOBKKPUIQVDC-GFCCVEGCSA-N	316.228	3.769	0	50	DHAA	
O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CCCCC1	459056	HBPYDFFDQWCOOM-UHFFFAOYSA-N	314.813	3.872	0	50	DHAA	
Cc1cccc(Cn2nc(C)c(NC(=O)c3ccco3)c2C)c1	1429203	QCBLIEDACZNREC-UHFFFAOYSA-N	309.369	3.702	0	50	DHAA	
CCCCCC(=O)Nc1nnc(CCc2ccccc2)s1	2854170	QRZFOEANHHTHJG-UHFFFAOYSA-N	303.431	3.842	0	50	DHAA	
CC(C)(C)c1nnc(NC(=O)CCCOc2ccccc2)s1	2989490	LYRCILHURQDUNU-UHFFFAOYSA-N	319.430	3.633	0	50	DHAA	
CCOc1cc(C=O)ccc1OCCOc1cccc(C)c1	3308220	WVJXNXQSHMXHNC-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
CN(C1CCCCC1)C1CCN(CCc2ccccc2)CC1	3683200	SUDQHQRIKPKQJK-UHFFFAOYSA-N	300.490	3.958	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2cc(F)cc(F)c2)c1	4814534	WENKWZYIZRVFRK-UHFFFAOYSA-N	318.323	3.812	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2ccc(F)cc2Cl)c1	6730810	NWLPQQDIVZRANJ-UHFFFAOYSA-N	306.724	3.690	0	50	DHAA	
Cc1cccc(CNC(=O)C2CCN(Cc3ccccc3)CC2)c1	9062535	AWOKAIKPBJENEP-UHFFFAOYSA-N	322.452	3.523	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1ccccc1C(F)(F)F	9387660	WLCQXOCTZUURPZ-UHFFFAOYSA-N	323.270	3.744	0	50	DHAA	
COc1c(C)cc(C(=O)[C@@H]2CCCN(C3CCC3)C2)cc1C	12298251	QZWICSGPXXNCDB-OAHLLOKOSA-N	301.430	3.759	0	50	DHAA	
Cn1cnc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21	12428212	ARURMTCSJMYDGF-UHFFFAOYSA-N	319.286	3.844	0	50	DHAA	
O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccc1)CCC3	18116996	SCOOEYHUMCRCSK-UHFFFAOYSA-N	314.435	3.658	0	50	DHAA	
O[C@@H](CNCc1ccc(-c2ccc(F)cc2)o1)c1ccccc1	19872555	MVUURDWVSFYZHT-SFHVURJKSA-N	311.356	3.909	0	50	DHAA	
CCC1(CC)C[C@H]1C(=O)N1CCCC[C@H]1CCn1ccnc1C	20586672	ALKYUQOTAKVKIY-IRXDYDNUSA-N	317.477	3.789	0	50	DHAA	
CC(C)CC[C@H](c1ccccc1)N(C)C(=O)c1ccc(=O)[nH]c1	55412998	NUVWYALNGBDRIC-QGZVFWFLSA-N	312.413	3.624	0	50	DHAA	
O=C(COc1ccc(F)cc1F)N(Cc1ccsc1)C1CC1	63533033	KKIZEQBOVZXJLI-UHFFFAOYSA-N	323.364	3.596	0	50	DHAA	
CC(C)c1cc(CN(C)Cc2cccc(Cn3cccn3)c2)on1	97463663	PDNFRDZBUTXMKU-UHFFFAOYSA-N	324.428	3.675	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2c1ccc(Br)c2F	114737809	VRWHIDGFWSDQAY-UHFFFAOYSA-N	316.170	3.886	0	50	DHAA	
CCN(C(=O)c1cc(Cl)ccn1)[C@H](C)Cc1ccsc1	186343822	HNQOYSFEVYHSJW-LLVKDONJSA-N	308.834	3.890	0	50	DHAA	
CCOc1ccc(-c2ccc(CN3CCC[C@H](O)CC3)o2)cc1	215106570	OZAXQNKZWSUJRJ-INIZCTEOSA-N	315.413	3.692	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@@H](O)CC(F)(F)F)cc2)cs1	225546339	FOUXDFXYUUCOFH-NSHDSACASA-N	317.332	3.811	0	50	DHAA	
COc1ccccc1-c1ccc(CN(CC(=O)O)C(C)C)cc1	237323091	DVWOGONBRLKYCQ-UHFFFAOYSA-N	313.397	3.657	0	50	DHAA	
CCC[C@@H]1C[C@@H]1NC(=O)CCc1ccc(OC(F)(F)F)cc1	253432285	YGEJMWQYOBRISW-OCCSQVGLSA-N	315.335	3.823	0	50	DHAA	
C[C@@H]1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1	254823513	MBMQEIFVQACCCH-GFCCVEGCSA-N	318.369	3.580	0	50	DHAA	endogenous,in-man
CC(C)N(CC(F)F)C(=O)c1ccc(C(F)(F)F)cc1O	271978275	IYKPLPOJQKXAAH-UHFFFAOYSA-N	311.250	3.527	0	50	DHAA	
Oc1cccc2c1CCC[C@H]2Nc1nccc(C(F)(F)F)n1	302661538	FCGYPUQJXUIXKO-LLVKDONJSA-N	309.291	3.691	0	50	DHAA	
c1ccc(-c2nc(CN3CC[C@]4(CCCOC4)C3)cs2)cc1	341989670	MJSWQPKYCXLOAE-GOSISDBHSA-N	314.454	3.813	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccc(C3CCOCC3)cc2)[C@H](C)[C@H]1C	633463356	QJIJVAURLACTIK-QLFBSQMISA-N	301.430	3.697	0	50	DHAA	
O=C([C@@H]1C[C@@]1(F)c1ccccc1)N1CCC=C(c2cccnc2)C1	655077872	VRNVMLXQABABFQ-AZUAARDMSA-N	322.383	3.582	0	50	DHAA	
Cc1csc(-c2noc([C@H](O)C3CCCCCCC3)n2)n1	904007049	UHDNZFNWTQBKDL-GFCCVEGCSA-N	307.419	3.895	0	50	DHAA	
Cc1cc(C)c(-c2ccc(C(=O)NC3CCOCC3)nc2)c(C)c1	911596407	RAVHZCZNNBEAEI-UHFFFAOYSA-N	324.424	3.583	0	50	DHAA	
CCCn1nc(C)c(NC(=O)C2(c3ccccc3F)CC2)c1C	1529098358	BJJPKMJJYYXCMP-UHFFFAOYSA-N	315.392	3.719	0	50	DHAA	
CCCN1C[C@@H](n2ccnc2-c2ccc(F)cc2Cl)CC1=O	1857728789	DFXGNBLJUAXSBL-LBPRGKRZSA-N	321.783	3.526	0	50	DHAA	
CC1=CC2(CCN(c3cc(C(F)(F)F)ccn3)CC2)OCC1	2356158287	GYPZIQSZQCRYKV-UHFFFAOYSA-N	312.335	3.806	0	50	DHAA	
O=c1c(Cl)c(Cl)cnn1-c1cccc(C(F)(F)F)c1	346543	JPOZWFWEIRIGHP-UHFFFAOYSA-N	309.074	3.558	0	50	DHAA	in-vitro
Cc1ccnc(NC(=O)COc2c(C)cc(C)cc2Cl)c1	373674	XLIZITWMTSKRKY-UHFFFAOYSA-N	304.777	3.678	0	50	DHAA	
COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1SC	528785	HSOSXYOCQIYZGX-UHFFFAOYSA-N	323.439	3.526	0	50	DHAA	
CCCCN(C)CCC(=O)Nc1ccc(Br)cc1	2765098	SVFKWGUHMZZZLP-UHFFFAOYSA-N	313.239	3.510	0	50	DHAA	
Cc1cc(C)c(OCCNC2CCCC2)c(Br)c1	2844491	AJJUASACPYGDED-UHFFFAOYSA-N	312.251	3.977	0	50	DHAA	
COc1ccc2c(c1)CC[C@@H]1C2=NN(C(C)=O)[C@@H]1c1ccccc1	4031450	ZPCYSKLIRQUUEZ-UYAOXDASSA-N	320.392	3.565	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccc(F)c1	4814336	AADUAUXJWLLESA-UHFFFAOYSA-N	314.360	3.606	0	50	DHAA	
COc1c(C)cccc1C(=O)Nc1ccc(N2CCCC2)cc1	4841138	IUTFUDHYRHKSRF-UHFFFAOYSA-N	310.397	3.856	0	50	DHAA	
C[C@H](Oc1ccccc1Br)C(=O)Nc1ccccc1	4870344	AAJCPWWHBNGUCF-NSHDSACASA-N	320.186	3.855	0	50	DHAA	
Cc1oc(-c2ccoc2)nc1CN(CC1CC1)C[C@@H]1CCCO1	12208079	RVOGEOUIPAOAJK-INIZCTEOSA-N	316.401	3.634	0	50	DHAA	
c1ccc(C2(c3ccccc3)[C@@H]3CCC[C@@]32N2CCOCC2)cc1	22014341	ZAGFOAXVNHNHOL-NHCUHLMSSA-N	319.448	3.857	0	50	DHAA	
COc1ccc(CC[C@@H](C)N[C@H](C)CCCC(C)(C)O)cc1	23283022	SGLFAELVOKUDOS-HZPDHXFCSA-N	307.478	3.936	0	50	DHAA	
COc1cc(C(=O)NC2CCCCC2)ccc1Br	38537168	YGGBJKQZGYGQQO-UHFFFAOYSA-N	312.207	3.520	0	50	DHAA	in-vitro
COc1cccc(SCC(=O)N(C)Cc2ccc(F)cc2)c1	43813379	GKADDEMSUSQGJE-UHFFFAOYSA-N	319.401	3.585	0	50	DHAA	
Cc1ccc(OCCN(C)C(=O)c2cc(C(C)C)on2)c(C)c1	55088704	HVRXHHHABGCHKY-UHFFFAOYSA-N	316.401	3.566	0	50	DHAA	
Cc1noc(C)c1CN(C)Cc1nc2ccccc2n1C(C)C	67743625	YIXKXCZDQZHXCC-UHFFFAOYSA-N	312.417	3.854	0	50	DHAA	
COc1ccc2c3c([nH]c2c1)CCN(Cc1ccccc1)CC3	71770646	FZKKOZRHEXFDMG-UHFFFAOYSA-N	306.409	3.777	0	50	DHAA	
CCCn1ccnc1CNC(=O)Nc1cc(C)c(F)cc1Cl	95497477	QDIBMMMSOZVTDR-UHFFFAOYSA-N	324.787	3.716	0	50	DHAA	
CC(C)n1cc(C(=O)N(Cc2ccccc2)CC2CCC2)cn1	97088065	JRIBPORNZYTJGZ-UHFFFAOYSA-N	311.429	3.907	0	50	DHAA	
COCC1(C(=O)NCC(c2ccccc2)c2ccccc2)CCC1	97572126	VUYGYTQRANQKDQ-UHFFFAOYSA-N	323.436	3.751	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)CC(=O)N1CCC[C@H]1c1ccco1	155073662	DVPSMRBDSITYKZ-FZMZJTMJSA-N	302.374	3.742	0	50	DHAA	
C[C@@H](NC(=O)[C@@H](N)C(C)(C)C)c1cccc(Cl)c1Cl	163594550	KRUKXSXMAOSDSC-PRHODGIISA-N	303.233	3.544	0	50	DHAA	
CCc1ccc(CNC(=O)C[C@H](c2ccccc2)N(C)C)s1	170614576	IDCSVKOSOCNXGC-QGZVFWFLSA-N	316.470	3.620	0	50	DHAA	
COc1ccc2c(c1)[C@H](NCc1cc(C)no1)CCCS2	187964171	BNNKFLAGXGHEIV-OAHLLOKOSA-N	304.415	3.708	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)c1ccccc1C(F)(F)F	219762909	PFUYLCKRCNKTAP-LBPRGKRZSA-N	315.335	3.737	0	50	DHAA	
CSc1cccc(NC(=O)N2CC[C@@H]([C@@H]3CCOC3)C2)c1C	241383520	MVXRVLYZSHQFSH-ZIAGYGMSSA-N	320.458	3.607	0	50	DHAA	
CC[C@H](C)[C@@H](NC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)c1nc2ccccc2[nH]1	252513099	XHUHFRCZWUVSAF-QHLBIMPKSA-N	323.440	3.979	0	50	DHAA	
CC(=O)Nc1ccc(C)cc1NC(=O)CCCc1cccs1	263901620	FBLKQMLAIRDJAV-UHFFFAOYSA-N	316.426	3.976	0	50	DHAA	
CN(C/C=C/c1ccccc1)C[C@@H]1CCN(C)[C@H]1c1cccnc1	328638528	PCQMEFWAWPXLQW-OYIMBBQMSA-N	321.468	3.720	0	50	DHAA	
O=C(NCCCSCc1ccc(Cl)cc1)c1ccco1	825540753	PLMVZOCTEDRKFF-UHFFFAOYSA-N	309.818	3.986	0	50	DHAA	
O=C(N1CCO[C@@H](c2ccccc2F)C1)C12CCC(CC1)CC2	1336323855	FBUDAXUZGUWTNW-LTCLLZNKSA-N	317.404	3.696	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc([C@H]2CCO[C@@H](C)C2)n1	1616038967	VCKXAJNRGDBHGQ-CBAPKCEASA-N	316.279	3.939	0	50	DHAA	
Cn1c(C(=O)NC[C@H]2CC[C@@H]3CCC[C@@H]32)cc2cc(F)ccc21	1857681709	JPZDDWBBXJVCED-ZENOOKHLSA-N	314.404	3.874	0	50	DHAA	
OCc1cc(C(F)(F)F)ccc1-c1nccc2ncccc12	2325821402	LZLOXSNIZUIKGP-UHFFFAOYSA-N	304.271	3.808	0	50	DHAA	
O=C1CCCN1c1cccc(N=c2cc[nH]c3ccccc23)c1	2325854325	XPSWATDAWQOHDG-UHFFFAOYSA-N	303.365	3.527	0	50	DHAA	
O=C(N[C@@H]1CCC[C@@H](F)C1)c1cncc(-c2ccc(F)cc2)c1	2325865340	YSYZNBMIXSIDCN-IAGOWNOFSA-N	316.351	3.898	0	50	DHAA	
O=C(OCc1ccc2cc[nH]c2n1)c1cncc2ccsc12	2325878022	BYIBCKBTKDGSNP-UHFFFAOYSA-N	309.350	3.530	0	50	DHAA	
CC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1	303661	XZNQFZIIXARIDE-UHFFFAOYSA-N	313.353	3.556	0	50	DHAA	
Cc1c(OC(=O)c2ccccc2)ccc2c3c(c(=O)oc12)CCC3	305172	GYQULRXCPPRGRV-UHFFFAOYSA-N	320.344	3.809	0	50	DHAA	
Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1	363226	KIQMGJZLRNNYBT-UHFFFAOYSA-N	305.377	3.843	0	50	DHAA	
Cc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)s1	621589	UMRTYRUHQKTSQM-UHFFFAOYSA-N	302.424	3.900	0	50	DHAA	
CC(C)CCC[C@H](C)NC(=O)/C=C/c1ccc2c(c1)OCO2	2993087	NRMYNURMUARWDE-PLWJUESGSA-N	303.402	3.760	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)NCC2	3633780	XVIUOHLUFLSLMA-SFHVURJKSA-N	322.408	3.615	0	50	DHAA	
CC(=O)c1cccc(NC(=S)Nc2cccc(C(C)=O)c2)c1	5498793	QRWSNTGGHGUSLK-UHFFFAOYSA-N	312.394	3.901	0	50	DHAA	
COc1cc(C(=O)O)cc(C23CC4CC(CC(C4)C2)C3)c1O	6668464	MNQUSLMMLFRTOL-UHFFFAOYSA-N	302.370	3.567	0	50	DHAA	
CC(C)[C@@H](C)n1nccc1NC(=O)c1ccccc1OC(F)F	55393689	GIMKIRUKJMEKHN-LLVKDONJSA-N	323.343	3.954	0	50	DHAA	
Cc1cc(I)c(C)cc1Br	66314747	STZWMGXMSNEZJX-UHFFFAOYSA-N	310.960	3.671	0	50	DHAA	
Cc1[nH]c2ccccc2c1CC(=O)N(C)[C@@H](C)c1ccncc1	67770705	MCWLOBUSRVGPDB-AWEZNQCLSA-N	307.397	3.633	0	50	DHAA	
C[C@H](Nc1ncnc2c1CCNC2)c1ccc(C(C)(C)C)cc1	67955517	KNSFPELHRGZROS-ZDUSSCGKSA-N	310.445	3.593	0	50	DHAA	
O=C(c1ccsc1)N1CCC(Oc2cccc(F)c2)CC1	77565087	SGRKXKVPRCMPSL-UHFFFAOYSA-N	305.374	3.571	0	50	DHAA	
O=C(c1c[nH]nc1C1CCCCC1)N1CCc2sccc2C1	97657213	SUMQIJMFMCZYGW-UHFFFAOYSA-N	315.442	3.717	0	50	DHAA	
Cc1cccc(NC(=O)Cc2nc(-c3cc(C)no3)cs2)c1	170600735	XJMKBAWCGWKCDG-UHFFFAOYSA-N	313.382	3.596	0	50	DHAA	
C[C@H]1CCC[C@H](OCc2cccc(NC(=O)CCC(=O)O)c2)C1	179077504	LJJRRXQNTKJCRL-BBRMVZONSA-N	319.401	3.585	0	50	DHAA	
C[S@](=O)Cc1cc(NCc2ccccc2F)ccc1Cl	195559089	GQDOZGBTOWEYQD-FQEVSTJZSA-N	311.809	3.970	0	50	DHAA	
Cc1cc(CC(=O)N2CCCCC[C@@H]2c2cccc(F)c2)on1	222508469	ZJBUIDVHNLVMQD-QGZVFWFLSA-N	316.376	3.809	0	50	DHAA	
O=c1[nH]c(C2CCOCC2)nc2scc(-c3cccs3)c12	225839902	WDRMADXBKHQDCS-UHFFFAOYSA-N	318.423	3.607	0	50	DHAA	
CN(C)c1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1	263639780	IMUGWTFZYIICBZ-UHFFFAOYSA-N	307.728	3.943	0	50	DHAA	
C[C@H](NC(=O)C[C@H]1C=CCC1)c1nc2ccccc2n1C(F)F	295232036	RXZZTHJMVRIRJH-RYUDHWBXSA-N	319.355	3.965	0	50	DHAA	
CSCc1ccc(C(=O)N[C@H](C)c2nc(C)sc2C)o1	299787975	VCXKKIFXQNXMSG-MRVPVSSYSA-N	310.444	3.707	0	50	DHAA	
Cc1cc2cc[nH]c2cc1NC(=O)Cc1ccc(F)cc1F	408514254	IJZVDRWKPJADJY-UHFFFAOYSA-N	300.308	3.936	0	50	DHAA	
CN1CCC2(CC1)CCN2C(=O)Nc1ccc(C(C)(C)C)cc1	929140838	ABXPBGSMVWBLPE-UHFFFAOYSA-N	315.461	3.686	0	50	DHAA	
Cc1cc(C)n(-c2cccc(CN(C)Cc3nccs3)c2)n1	1506412066	AASNTWYJRVFPTL-UHFFFAOYSA-N	312.442	3.578	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3ccc(Cl)cc3F)C[C@@H]21	1704301290	TXXWVUHVNMZAJQ-ISTRZQFTSA-N	311.828	3.852	0	50	DHAA	
CCOc1cc(S(=O)(=O)Nc2ccccc2F)c(C)cc1C	1775971242	LKMAWXCMNBDXJG-UHFFFAOYSA-N	323.389	3.642	0	50	DHAA	
NC[C@H](C(=O)N1CCC[C@@H](C2CCCCC2)C1)c1ccccc1	1875269094	FHFJICNAYGIWPY-MOPGFXCFSA-N	314.473	3.548	0	50	DHAA	
Cc1cc(C)n(-c2ccc(NC(=O)c3csc(C)n3)cc2)n1	2325723650	GGPSPVPZVZMNCB-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
CC[C@H](CCc1cccnc1)OC(=O)/C=C/c1cscn1	2325760541	FOMBYMYRZJJGDZ-PMGBHYCQSA-N	302.399	3.506	0	50	DHAA	
Cc1cc(C)c2c(N)c(C(=O)N3CCCCCC3)sc2n1	115215	BJTGHQFTBBJEHC-UHFFFAOYSA-N	303.431	3.512	0	50	DHAA	
O=C1C[C@H](c2ccccc2)CN1C(=O)Nc1ccc(Cl)cc1	184469	SVYJZTUMWIDXPF-ZDUSSCGKSA-N	314.772	3.888	0	50	DHAA	
COc1ccc(CO[C@@H](C(=O)O)c2ccccc2)cc1Cl	395721	MHVSPIFKHORJKX-OAHLLOKOSA-N	306.745	3.691	0	50	DHAA	
O=c1cc(-c2ccccc2)[nH]n1-c1cccc(Br)c1	463746	FOERULZYSZMZKY-UHFFFAOYSA-N	315.170	3.595	0	50	DHAA	
COc1ccccc1-c1nnc2sc(-c3ccccc3)nn12	531046	OLSBQPOZYBBSJJ-UHFFFAOYSA-N	308.366	3.528	0	50	DHAA	
CCC[C@H](C)c1nnc(NC(=O)[C@H](C)Oc2ccccc2)s1	1049247	VMFGNASHFNBDGM-RYUDHWBXSA-N	319.430	3.848	0	50	DHAA	
O=C(O)C[C@H](c1ccccc1Cl)N1Cc2ccccc2C1=O	2597314	AZQHEZREKZAMPQ-OAHLLOKOSA-N	315.756	3.512	0	50	DHAA	
O=C(Nc1ccccc1F)c1c(F)c(F)c(F)c(F)c1F	2739211	IFWDPMRTDOUTMX-UHFFFAOYSA-N	305.177	3.774	0	50	DHAA	
CC(=O)CCc1ccc(OCCCSc2ncccn2)cc1	2845394	ZQJAHGJZXXZABQ-UHFFFAOYSA-N	316.426	3.559	0	50	DHAA	
CC(=O)N(CCCN(C)C)[C@H]1CCCC[C@H]1C1=CCCCC1	5378064	LQSOSWGLYWPBCY-OALUTQOASA-N	306.494	3.846	0	50	DHAA	
O=C(CCc1c[nH]c2ccccc12)Nc1ccc2[nH]cnc2c1	40284407	WRVGNWYUVUSQHR-UHFFFAOYSA-N	304.353	3.616	0	50	DHAA	
Fc1cccc(F)c1CC[C@@H]1CCCN(Cc2ncc[nH]2)C1	42475832	BEBYWXMYCJHVEB-ZDUSSCGKSA-N	305.372	3.533	0	50	DHAA	
CSc1ccc(CN(C(=O)CC2CCOCC2)C2CC2)cc1	55182556	BWEMXYSUTJTUDI-UHFFFAOYSA-N	319.470	3.716	0	50	DHAA	
CCC(CC)n1nc(C)cc1NC(=O)[C@H](OC)c1ccccc1	55575256	VPPDXKZLYZKOHR-QGZVFWFLSA-N	315.417	3.879	0	50	DHAA	
CN(CCC1CCOCC1)Cc1ccc(CCC(C)(C)O)cc1	72454115	PEPXAGLRXWPQHN-UHFFFAOYSA-N	319.489	3.639	0	50	DHAA	
CN1C(=O)CCc2cc(-c3csc([C@H]4CCCO4)n3)ccc21	133550969	MCLMRJSNYOWEOE-OAHLLOKOSA-N	314.410	3.571	0	50	DHAA	
C[C@@H](NC(=O)c1ccc2cc[nH]c2c1)c1nc2ccccc2n1C	136527300	ZOYFNMNQPLEDRI-GFCCVEGCSA-N	318.380	3.546	0	50	DHAA	
COC[C@@H](NC(=O)c1oc2ccc(Cl)cc2c1C)C1CC1	151741843	GCTNYGQCOHRLIS-CYBMUJFWSA-N	307.777	3.549	0	50	DHAA	
COc1ccc(Cc2nc(-c3cnoc3C)cs2)cc1OC	170606699	XIKKYVXCYBYCPA-UHFFFAOYSA-N	316.382	3.715	0	50	DHAA	
O=C(Nc1ccc2[nH]ccc2c1)N1CCO[C@H](c2ccccc2)C1	171387715	KWGGDQUJHKFDMA-SFHVURJKSA-N	321.380	3.773	0	50	DHAA	
Cc1cccc(O)c1NC(=O)[C@H]1C[C@H]1c1ccc(F)c(F)c1	183040073	LUORGMNXITWJID-RYUDHWBXSA-N	303.308	3.721	0	50	DHAA	
CN(Cc1ccsc1)Cc1ccccc1CN1CCCC1	215198616	BCGPCYLAMKAWQN-UHFFFAOYSA-N	300.471	3.976	0	50	DHAA	
COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1cccn1C1CC1	299757743	MUNLTRXAIQVVAE-KRWDZBQOSA-N	310.397	3.639	0	50	DHAA	
CCN(CCn1cccn1)C(=O)Nc1c(C)cc(C)cc1Cl	299779360	RCDPKYFVQAJOIT-UHFFFAOYSA-N	320.824	3.707	0	50	DHAA	
Cc1ccc(-c2nc(CCNC(=O)[C@H](C)C3CCC3)co2)cc1	457530372	MXOZNHNZEXAUQS-CQSZACIVSA-N	312.413	3.745	0	50	DHAA	
CC[C@@H](NC1CCN(c2ccc(F)cc2)CC1)c1ccncc1	584899996	WNZCKQUZDUYYON-LJQANCHMSA-N	313.420	3.930	0	50	DHAA	
CC(C)c1nocc1-c1nc(-c2ccc(C(F)F)nc2)no1	624653463	MTOJKGQIDOKDFW-UHFFFAOYSA-N	306.272	3.848	0	50	DHAA	
CC1=C(CN2CCC[C@H](c3cc(O)ncn3)C2)C(C)(C)CCC1	670440561	UIUFPOLXGNKJIA-HNNXBMFYSA-N	315.461	3.888	0	50	DHAA	
Cn1ncc(CNC2(c3ccc(F)cc3F)CCC2)c1Cl	815132587	DORPFEUBDCTMJW-UHFFFAOYSA-N	311.763	3.521	0	50	DHAA	
CN(Cc1ccoc1)Cc1cc(CN2CCCCC2)cs1	823719816	IISKQCLXWBNABW-UHFFFAOYSA-N	304.459	3.959	0	50	DHAA	
C[C@H]1C[C@H](NCc2cc3ccc(F)cc3nc2Cl)CCN1C	1615588865	UEQSXUVFHHJANU-XHDPSFHLSA-N	321.827	3.600	0	50	DHAA	
O[C@H](c1cccs1)C1CCN(c2ccc(Cl)cn2)CC1	1704302694	CABDHXHMMBBQEP-HNNXBMFYSA-N	308.834	3.747	0	50	DHAA	
CC1(C)CC[C@@H](N2CCN(Cc3ccc(F)c(F)c3)CC2)C1	1857675648	GHEKJILDPCHTCU-OAHLLOKOSA-N	308.416	3.661	0	50	DHAA	
Cc1cc2cc(CNCc3cnn([C@@H]4CC4(F)F)c3)ccc2[nH]1	2325777439	BLUITLJUFMUDCP-MRXNPFEDSA-N	316.355	3.543	0	50	DHAA	
CCc1ccc(NC(=O)c2cncc(Br)c2)cc1	121103	ALYZZRDPYRQNFD-UHFFFAOYSA-N	305.175	3.659	0	50	DHAA	
CN(C[C@H](O)COc1ccc2ccccc2c1)C1CCCCC1	307570	PCEJUSXAMGFALJ-IBGZPJMESA-N	313.441	3.844	0	50	DHAA	
COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12	338330	NNDOCYLWULORAM-UHFFFAOYSA-N	300.310	3.893	0	50	DHAA	biogenic,in-vitro
CCN(CC)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1	376410	XMRSBYITLIHHTB-UHFFFAOYSA-N	312.369	3.514	0	50	DHAA	
CC1(C)Cc2ccccc2-c2nc(-c3ccccc3)[nH]c(=O)c21	1069232	RAGJIFMKDUIRGK-UHFFFAOYSA-N	302.377	3.938	0	50	DHAA	
COc1ccccc1OCCOc1ccccc1Br	2984344	QOOCHWRGTCZQCA-UHFFFAOYSA-N	323.186	3.916	0	50	DHAA	
CCOc1cc(C=O)ccc1OCCOc1ccc(C)cc1	2987368	XROJOGREHBHXEP-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
CSCCC(=O)N1CCC[C@@H](CCc2ccccc2F)C1	12112374	MCENCXQNSQSKID-AWEZNQCLSA-N	309.450	3.750	0	50	DHAA	
C[C@H](NC(=O)CCC(=O)N[C@H](C)c1ccccc1)c1ccccc1	12401926	ZIOLALPBWHSEBJ-IYBDPMFKSA-N	324.424	3.521	0	50	DHAA	
Cc1cc(NC(=O)[C@@H](C)Oc2cc(Cl)ccc2Cl)no1	13327264	JVLLVEDMOWHIRR-MRVPVSSYSA-N	315.156	3.696	0	50	DHAA	
O=c1c2c3c(sc2[nH]c(=S)n1-c1ccccc1F)CCC3	17054616	NLHZRBPLZHYHKG-UHFFFAOYSA-N	318.398	3.738	0	50	DHAA	
CC(C)Cc1cn[nH]c1[C@H]1CCCN(Cc2cccc(O)c2)C1	20999778	ICHSOHKGKIDTTB-INIZCTEOSA-N	313.445	3.693	0	50	DHAA	
O=C(O)c1ccc(Br)cc1OCc1ccccc1	37475138	BFEVNLBJIJNYRW-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	in-vitro
S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1	37867307	ZJDJAMIHPGQGAJ-UHFFFAOYSA-N	307.422	3.764	0	50	DHAA	
CC(C)OCCCNc1nc(C(F)(F)F)nc2ccccc12	60846530	LVLADUWVXLPWTA-UHFFFAOYSA-N	313.323	3.876	0	50	DHAA	
COc1ccc(-c2nc(CN3CCCC3)c(C)o2)c(OC)c1C	71754692	FHXQGGUUKUTXTE-UHFFFAOYSA-N	316.401	3.571	0	50	DHAA	
Cc1ccc(OC[C@@H]2CCCN(C(=O)c3cc(C)c[nH]3)C2)cc1	77506063	QJTHGVRIYSCCFO-MRXNPFEDSA-N	312.413	3.563	0	50	DHAA	
CCOC(=O)c1ccc2nc(NC(=O)OC(C)(C)C)sc2c1	95705246	SSRXDQAQOCIAFY-UHFFFAOYSA-N	322.386	3.820	0	50	DHAA	
CSc1ncc(CNC(=O)Nc2ccc(C(C)C)cc2)n1C	97468472	NSHJWHUNUKENMP-UHFFFAOYSA-N	318.446	3.587	0	50	DHAA	
CCc1ccccc1OC(=O)C[C@H]1OCCc2ccsc21	170621160	UPBNROHIPBRXKP-OAHLLOKOSA-N	302.395	3.920	0	50	DHAA	
Cc1cc(-n2cncn2)ccc1C(=O)Nc1ccc(C(C)C)cc1	170640776	DXDQTXRLAQUQCS-UHFFFAOYSA-N	320.396	3.951	0	50	DHAA	
COCc1nc(CSc2cc(Cl)ccc2Cl)no1	182648434	VVLOLJWGECEXTG-UHFFFAOYSA-N	305.186	3.815	0	50	DHAA	
CSc1cccc(CN(C)Cc2ccc(N(C)C)nc2)c1	215202093	GCGYURYQJAZDFE-UHFFFAOYSA-N	301.459	3.502	0	50	DHAA	
Fc1cccc(OC[C@H]2CCCN(Cc3cscn3)C2)c1	215410155	SPNADOPFIVMAOW-ZDUSSCGKSA-N	306.406	3.573	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)Nc1ccc2ncsc2c1	299776934	ILINMZPGUVADLL-ZDUSSCGKSA-N	319.430	3.719	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)NCc1ccc(-n2cccn2)cc1	426475443	OTWLOUAFIHBHMU-QGZVFWFLSA-N	324.428	3.513	0	50	DHAA	
CC[C@H]1CCCN1C(=O)NCCc1ccc(OC(C)C)cc1	426548416	DHHBUVWPIZAHRI-INIZCTEOSA-N	304.434	3.600	0	50	DHAA	
C[C@@H]1COc2ccccc2CN1C(=O)Nc1cncc(Cl)c1	932116791	MGMPZHCJAMOWGS-LLVKDONJSA-N	317.776	3.550	0	50	DHAA	
CSc1cccc(CN(C(=O)C[C@H]2CCCOC2)C(C)C)c1	1506417824	LPRYRJVUDHWLNP-MRXNPFEDSA-N	321.486	3.962	0	50	DHAA	
O=C(NC[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1cnco1	1615551582	MJYDFGNHIQSKEY-KCJUWKMLSA-N	311.168	3.515	0	50	DHAA	
Oc1ccc(-c2n[nH]c(C3CCCC3)n2)cc1OC(F)(F)F	1772809879	GWIMBALMAAUKSR-UHFFFAOYSA-N	313.279	3.734	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)C[C@@H](C)C3CC3)[C@H]2C)cc1F	1875298069	NPLAFAISHWHOER-DVOMOZLQSA-N	319.420	3.975	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](NC(=O)COc1ccccc1)CCS2	2325722637	VREUVUVRXMGXJP-INIZCTEOSA-N	313.422	3.727	0	50	DHAA	
O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccnc1	192805	QILKGTFTBNHYFG-UHFFFAOYSA-N	315.804	3.978	0	50	DHAA	
C1=CC2(CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21	217212	JLGDBXIXWKLDGX-UHFFFAOYSA-N	319.404	3.976	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ccccc2Oc2ccccc2)C[C@@H](C)O1	267634	IMXXRDJKUAZOLN-HUUCEWRRSA-N	311.381	3.728	0	50	DHAA	
C[C@@H]1CN(C(=S)c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1	616418	JOHVJCAYCCJMGW-RKDXNWHRSA-N	304.242	3.778	0	50	DHAA	
CCN(C(=O)C(=O)N(CC)c1ccccc1C)c1ccccc1C	3199713	UOZGBWBBIDONML-UHFFFAOYSA-N	324.424	3.709	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1	4088961	XMUGJPMMHPJRRS-UHFFFAOYSA-N	321.336	3.530	0	50	DHAA	
CC[C@H](Oc1cccc(Cl)c1)C(=O)NCc1cccs1	4750148	VDSBOWROSISVCE-AWEZNQCLSA-N	309.818	3.875	0	50	DHAA	
CCOC(=O)c1nc(-c2cccc(Br)c2)cs1	6850839	NQWDLNQDIXUKNF-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	in-vitro
COc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1OC	8683484	WJWIWOGYDNQXKF-UHFFFAOYSA-N	317.414	3.525	0	50	DHAA	
C/C=C(\C)CN(CCc1ccccc1)CC1CCN(C)CC1	12076019	KZCRQMOQMVPYQV-JJPRUIFNSA-N	300.490	3.839	0	50	DHAA	
Cc1cc(C)nc(NC(=O)c2cc(Br)cs2)c1	13324088	MECPJCKOKNLABW-UHFFFAOYSA-N	311.204	3.775	0	50	DHAA	
CC(=O)N[C@H](C)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1	19731083	VPWPKXZAWIPQJK-CYBMUJFWSA-N	305.381	3.941	0	50	DHAA	
O=C(NC1CC1)c1ccc(-c2cccc(-c3cc[nH]n3)c2)cc1	20452772	UKVNBZVGPZNSKM-UHFFFAOYSA-N	303.365	3.636	0	50	DHAA	
Cc1ccsc1-c1nnc2sc(-c3ccsc3)nn12	20729674	SNNSVGURNAGGLI-UHFFFAOYSA-N	304.425	3.951	0	50	DHAA	
CC(C)c1ccc(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)cc1	30831701	XOFWWYIBSXAZIN-UHFFFAOYSA-N	324.424	3.693	0	50	DHAA	
O=C(OCc1ccccc1)N1CCC[C@@H]2c3ccccc3N[C@H]2C1	44124274	JZSIIQOESZCDJD-MJGOQNOKSA-N	322.408	3.997	0	50	DHAA	
O=C(c1csc2c1CCCC2)N1CCC[C@@H]1c1ccccn1	55517332	OLIAFGQBHXCOHU-MRXNPFEDSA-N	312.438	3.999	0	50	DHAA	
Cc1nn(CCN[C@H](C)Cc2ccccc2F)c(C)c1Cl	65461465	CBQJVLRSOMVETG-LLVKDONJSA-N	309.816	3.513	0	50	DHAA	
COc1cccc([C@H](O)[C@H](c2ccccc2)c2ccccn2)c1	71767118	JKQIICOUQXAZEI-UXHICEINSA-N	305.377	3.956	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1cccc(Oc2ncccn2)c1	72437897	BKECRAXZKQSXEG-HNNXBMFYSA-N	311.385	3.674	0	50	DHAA	
C[C@H]1CCCN1C(=O)Nc1ccccc1OCc1ccco1	95507533	YNRGZBCGTYWKHS-ZDUSSCGKSA-N	300.358	3.875	0	50	DHAA	
COC(=O)[C@@H](NCc1cccnc1C)c1ccc2ccccc2c1	154675257	HCKYPRIILHRBSX-IBGZPJMESA-N	320.392	3.547	0	50	DHAA	
Cc1cccnc1CN1CCC[C@@H](c2ncc(C(F)(F)F)[nH]2)C1	225536600	BTIACRSFEVRFDP-GFCCVEGCSA-N	324.350	3.512	0	50	DHAA	
CC[C@H](NC(=O)CCN1CCCCCCC1)c1cc(C)ccn1	243902064	BFPDYQKPUWPLNI-KRWDZBQOSA-N	317.477	3.614	0	50	DHAA	
C[C@@H](C(=O)O)c1cccc(NC(=O)[C@@H]2CCCc3ccccc32)c1	263360178	YEOICABOLUOHNE-FZKQIMNGSA-N	323.392	3.933	0	50	DHAA	
CO[C@H]1CCN(C(=O)Nc2ccc(C3CCC3)cn2)CC1(C)C	296794640	CHIVEIZDLXXOJO-HNNXBMFYSA-N	317.433	3.628	0	50	DHAA	
CCCn1nccc1NC(=O)N1CCCC[C@H]1c1nccs1	299791433	FMJQYEVJSFKKDB-LBPRGKRZSA-N	319.434	3.509	0	50	DHAA	
CC[C@@H]1C=CCN1C(=O)c1ccc(CN2CCCCCC2)cc1	299795230	LRTKRRFMPHAWRK-LJQANCHMSA-N	312.457	3.853	0	50	DHAA	
CC(C)c1ccc(C(=O)N[C@@H]2CCOc3c(F)cccc32)nc1	332374916	SZFYIUFKOCZNSW-OAHLLOKOSA-N	314.360	3.598	0	50	DHAA	
C[C@@H](Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1F	340721053	MHYXSKDQYVLNHW-NSHDSACASA-N	315.323	3.589	0	50	DHAA	
Cc1ccccc1[C@@H]1CN(C(=O)[C@H]2CCCC(F)(F)C2)CCO1	374353450	UYWXLZJLTQCETB-HOCLYGCPSA-N	323.383	3.720	0	50	DHAA	
CC(C)[C@@H]1OCC[C@H]1C(=O)Nc1cnccc1-c1ccccc1	408514519	KSCSHSWJLIZBGF-AEFFLSMTSA-N	310.397	3.748	0	50	DHAA	
O=C(Cc1cccc(C(F)F)c1)N1CCC[C@@H](C(F)(F)F)C1	408515156	XCVVQWKPPYOASO-GFCCVEGCSA-N	321.289	3.968	0	50	DHAA	
Cc1nc(=N)c(CSc2ccc(Cl)c(Cl)c2)cn1C	408526108	DEVXGSRYQUEAKP-UHFFFAOYSA-N	314.241	3.807	0	50	DHAA	
O=C(C[C@@H]1CCCN1CCOc1ccccc1)c1cccs1	431006158	QFGFMLLEWUAXAD-HNNXBMFYSA-N	315.438	3.864	0	50	DHAA	
C[C@@H](CSc1nnc(-c2cccs2)n1C)C(F)(F)F	439054083	DMCCXOUNYMHECE-ZETCQYMHSA-N	307.366	3.834	0	50	DHAA	
C[C@H](NC[C@@H](CO)Cc1c(F)cccc1Cl)c1ccco1	483826942	YHEXABLAAWTLBS-RYUDHWBXSA-N	311.784	3.574	0	50	DHAA	
CC(C)c1cc(C(=O)N[C@@H](C)c2nc3c(s2)CCCC3)on1	534667025	PQCHCPUEEWZSLC-JTQLQIEISA-N	319.430	3.624	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](c3ccccc3)C(C)C)n2)c(O)n1	771136688	XFQDANAUBYBGIA-OAHLLOKOSA-N	309.369	3.934	0	50	DHAA	
OC1(c2ccccc2)CN(Cc2cnc(-c3ccccc3)s2)C1	796622181	QXNJGPGMXWZKPV-UHFFFAOYSA-N	322.433	3.514	0	50	DHAA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2CN)cc1	827465677	YMSSZYYIRGMPHF-UHFFFAOYSA-N	307.397	3.787	0	50	DHAA	
CC(C)Cc1ccc(-c2noc([C@H]3Cc4ccccc43)n2)c(O)n1	904231634	LSKYIOSSQORHEP-INIZCTEOSA-N	321.380	3.724	0	50	DHAA	
Cc1ccc(N[C@@H](C)Cc2ccno2)c(OC[C@@H]2CCCO2)c1	952995634	SEWXIPQKRIFATN-HOCLYGCPSA-N	316.401	3.584	0	50	DHAA	
OCCN(Cc1ccc(-c2ccccn2)cc1)Cc1cccs1	1140378667	AJEWAVOSZPEHQX-UHFFFAOYSA-N	324.449	3.805	0	50	DHAA	
CCn1nc(C)cc1C(=O)N1CC[C@@H](c2ccccc2)C[C@@H]1C	1875261120	OQEZEJGJLJDVRA-DOTOQJQBSA-N	311.429	3.620	0	50	DHAA	
NC(=O)c1ccc(F)cc1NCc1ncc(C2CCCCC2)o1	2325788127	NRAISGFFRLKCIX-UHFFFAOYSA-N	317.364	3.572	0	50	DHAA	
Cc1ccc(C[C@@H](OC(=O)c2ccn3cncc3c2)C2CC2)cc1	2325855025	FCOLMSUODZMLSH-LJQANCHMSA-N	320.392	3.821	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	48103	VTYASFGTEDMWAA-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
CC(C)OC(=O)c1ccc(Nc2ncnc3ccccc23)cc1	132643	CUTRHYHJQOXCDN-UHFFFAOYSA-N	307.353	3.939	0	50	DHAA	
C[C@H]1CCCC[C@@H]1OC(=O)NC(C(F)(F)F)C(F)(F)F	198285	VRHUGIBBUSYLNG-BQBZGAKWSA-N	307.234	3.785	0	50	DHAA	
CCOc1cc([C@H]2NCCc3c2[nH]c2ccccc32)ccc1O	211979	LJSUVYWGJOWVJF-GOSISDBHSA-N	308.381	3.507	0	50	DHAA	biogenic
O=S(=O)(NCc1ccco1)c1ccc(C2CCCCC2)cc1	299120	GTZXBAQBBUAQLQ-UHFFFAOYSA-N	319.426	3.806	0	50	DHAA	
COc1ccc(OC)c(-c2cc(C(=O)O)c3cc(C)ccc3n2)c1	372099	RRSNSXSYRRRCNC-UHFFFAOYSA-N	323.348	3.926	0	50	DHAA	
COc1ccc2c(c1)CCC1=C2NC(=S)N[C@@H]1c1ccccc1	758924	WUNLMWPAPGZYOM-QGZVFWFLSA-N	322.433	3.572	0	50	DHAA	
Cc1ccc(NC(=O)CSc2c(C)n[nH]c2C)cc1Cl	1051747	NUTAXWRGTYLZTC-UHFFFAOYSA-N	309.822	3.719	0	50	DHAA	
C[C@H]1C[C@H](OC(=O)CCC(=O)Nc2ccc(F)cc2)CC[C@H]1C	4654049	RZMBLUKFSHCXDI-DVOMOZLQSA-N	321.392	3.912	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)c2cc3ccccc3oc2=O)cc1C	4750264	QDZVIOTYZOQNFK-CQSZACIVSA-N	321.376	3.901	0	50	DHAA	
CC(C)C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)O	5833261	KDGNUAXXLOXXLN-QGZVFWFLSA-N	311.381	3.583	0	50	DHAA	
Cc1cccnc1-c1cccc2c1O[C@H](CNC(=O)C(C)(C)C)C2	14996241	KLCIBZAKJIVELJ-HNNXBMFYSA-N	324.424	3.523	0	50	DHAA	
O=C(N[C@@H](c1ccc(Cl)cc1)c1cccnc1)c1ccco1	15839922	RQMOKZYQNUXZQE-INIZCTEOSA-N	312.756	3.847	0	50	DHAA	
C/C(=C\c1ccccc1)CN1CCN(Cc2ccccc2)CC1	19368159	ZOFCWVPRFCGNLK-KNTRCKAVSA-N	306.453	3.908	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2snnc2-c2ccccc2)cc1	36359233	KEWLLQQZMIZEOF-UHFFFAOYSA-N	323.377	3.660	0	50	DHAA	
Cc1ccccc1-c1nc(COc2ccc(C(N)=O)cc2)c(C)o1	67907959	CBJYMDJQWVMFQA-UHFFFAOYSA-N	322.364	3.636	0	50	DHAA	
CCOc1ccc(-c2ccnc(C3CCCC3)n2)cc1C(=O)O	71747979	QJOLQKQVILBBLM-UHFFFAOYSA-N	312.369	3.898	0	50	DHAA	
Cc1ccccc1-c1cccc(-c2cn([C@@H](C)C(=O)O)nn2)c1	91677841	BAFQBNKDHMSZSI-ZDUSSCGKSA-N	307.353	3.566	0	50	DHAA	
COc1ccccc1-c1noc(C[C@H]2CCOc3ccccc32)n1	118165490	GSJPMJBLPXIWBI-CYBMUJFWSA-N	322.364	3.854	0	50	DHAA	
C[C@H](Cc1ccsc1)N(C)Cc1ccc([S@](C)=O)cc1	170591426	QXRXJSRWRGQYQC-XCLFUZPHSA-N	307.484	3.549	0	50	DHAA	
COC[C@H](C)CN1CCc2sc(-c3csc(C)n3)cc2C1	188329421	CUDAYMFNSTZSBY-LLVKDONJSA-N	322.499	3.821	0	50	DHAA	
Cc1noc2ncnc(N[C@@H]3CCc4c(Cl)cccc43)c12	195510721	PPGRETRKCGXHJE-GFCCVEGCSA-N	300.749	3.679	0	50	DHAA	
Cc1ncsc1CCC(=O)N1CCc2ccc(F)cc2[C@H]1C	216092541	LHXXIGFXVLNHDS-GFCCVEGCSA-N	318.417	3.669	0	50	DHAA	
CCOc1cccc2cc([C@@H](C)N[C@H]3CC[C@H](O)CC3)oc12	252486931	OTYVJBCRDNIJPN-BPLDGKMQSA-N	303.402	3.786	0	50	DHAA	
CC(C)[C@@H](NC(=O)CCN1CCCCCCC1)c1cccnc1	299761835	ZXOIPEXEMJIWKQ-LJQANCHMSA-N	317.477	3.551	0	50	DHAA	
COCC1(N(C)C(=O)c2cccc(-c3cc(C)nc(C)c3)c2)CC1	426658459	QGKLSXDBPZQPQS-UHFFFAOYSA-N	324.424	3.616	0	50	DHAA	
C[C@@H]1C[C@H](CNC(=O)N2CCC[C@@H]2CC2CCCC2)[C@@H](C)O1	654595800	XEJKZRAIJNACTE-MUIFIZLQSA-N	308.466	3.554	0	50	DHAA	
Cc1ccc(C)n1-c1sccc1C(=O)N1Cc2ccncc2C1	808104272	SUHXOVVXTKKDQT-UHFFFAOYSA-N	323.421	3.707	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)CSCc1ccccc1C	952992179	YIVGNXUNZUOLSR-KRWDZBQOSA-N	321.486	3.646	0	50	DHAA	
Cc1cc(NC(=O)[C@@H]2C[C@H]2c2ccc(OC(F)F)cc2)sn1	1349706570	BCYZNCYGDWDDLX-NWDGAFQWSA-N	324.352	3.795	0	50	DHAA	
c1cncc(-c2ccc(-c3nccn3C3CCOCC3)cc2)c1	1857708314	NBBLOSBXRVJIAX-UHFFFAOYSA-N	305.381	3.964	0	50	DHAA	
CC(C)c1nc(O)ccc1C(=O)NCc1ccc2c(c1)CCCC2	2100539646	RKKRWXUFDJTWRL-UHFFFAOYSA-N	324.424	3.719	0	50	DHAA	
Cc1nc2sccn2c1-c1csc(Nc2ccccn2)n1	34767	WJNBKVMKGMALGS-UHFFFAOYSA-N	313.411	3.966	0	50	DHAA	
O=C(Nc1ccc(Br)cn1)c1cc2ccccc2o1	36084	FVSFNZQPURGLSZ-UHFFFAOYSA-N	317.142	3.843	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)Nc2cccc3ccccc23)n1	176088	KMZZEKQGAHPYMY-UHFFFAOYSA-N	323.421	3.977	0	50	DHAA	
CCOc1cc(C(=O)NCCC(C)C)cc(OCC)c1OCC	376301	VCBYDBPIYIIIPE-UHFFFAOYSA-N	323.433	3.659	0	50	DHAA	
CCOC(=O)[C@H](C)Sc1ncc(-c2ccc(Cl)cc2)cn1	1397664	OJPNKQSLSRVERW-JTQLQIEISA-N	322.817	3.841	0	50	DHAA	
Brc1ccccc1OCCCCCn1ccnc1	2494225	ZGOAFDDCOOPLLU-UHFFFAOYSA-N	309.207	3.895	0	50	DHAA	
CCCCN(CCCC)C(=O)/C=C/c1ccc2c(c1)OCO2	2748799	SKFXOFJCNYAPNE-CSKARUKUSA-N	303.402	3.857	0	50	DHAA	
CC(C)(C)c1ccccc1OCCOCCN1CCCCC1	4989573	RYNHFUXHFQFPCD-UHFFFAOYSA-N	305.462	3.865	0	50	DHAA	
CC(C)(C)c1cc(CN2CCC[C@@H](O)C2)cc(C(C)(C)C)c1O	4990174	FUQNVSQQCQUZOK-OAHLLOKOSA-N	319.489	3.944	0	50	DHAA	
C[C@@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccncc1	7183978	CAHYCRQBJQPYMR-SNVBAGLBSA-N	309.196	3.808	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1cccc2nc(C)ccc12	9667791	XRPLXWYRZAOOEV-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	
COc1ccc(/C=C/c2nc(CCNc3ccccc3)no2)cc1	11692905	SAQAKHQWOLEBGI-FMIVXFBMSA-N	321.380	3.903	0	50	DHAA	
Cc1ccc2c(c1)CN(C(=O)c1ccc(F)c(F)c1)C[C@H](C)O2	11880439	ZKAHJTGOGQOXLU-LBPRGKRZSA-N	317.335	3.697	0	50	DHAA	
COc1ccccc1[C@@H](C)N(C)Cc1nc(CCC(C)C)no1	12029158	WUELIPYOYJGXJW-CQSZACIVSA-N	317.433	3.860	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)NCc3ccc4c(c3)OCO4)oc2c1	16391725	JWWYQHJRNGHFHY-UHFFFAOYSA-N	323.348	3.708	0	50	DHAA	
CCOc1ccc(CN2CCN([C@H]3CCC[C@@H](C)C3)CC2)cc1	19359660	IFKBWBBKZKEALA-MJGOQNOKSA-N	316.489	3.782	0	50	DHAA	
CO[C@@H]1C(C)=C(c2ccccc2F)C(=O)N1Cc1ccccc1	22171062	YQRMSFXWRCCGEW-LJQANCHMSA-N	311.356	3.614	0	50	DHAA	
CCSc1ccccc1NC(=O)C[C@H](N)c1ccccc1	37768020	OWTUWANQOAOSNV-AWEZNQCLSA-N	300.427	3.827	0	50	DHAA	
O=C(c1cccs1)[C@@H]1CCCN(c2ccc3cc[nH]c3n2)C1	72143452	XLUCHHJJDOLPNE-CYBMUJFWSA-N	311.410	3.724	0	50	DHAA	
COCCC[C@H]1CCCN(C(=O)c2ccc(Cl)c(F)c2)C1	82157330	GFMWSRQTEOTWCY-GFCCVEGCSA-N	313.800	3.758	0	50	DHAA	
Fc1cc(F)cc(CCNc2ncnc3cccc(F)c23)c1	170605774	VUHKSMAXZKVHOA-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
O=C(Cc1ccncc1)Nc1nc(-c2ccc(F)cc2)cs1	182118260	WHJDNOHSOQWERX-UHFFFAOYSA-N	313.357	3.525	0	50	DHAA	
CSCc1ccc(C(=O)N[C@@H](c2cccnc2)C(C)C)o1	220412775	GPFRSWURCMWNDU-OAHLLOKOSA-N	304.415	3.665	0	50	DHAA	
C[C@@H]1CCC[C@H](O[C@H](C)C(=O)Nc2ccc(C(C)(C)C)nn2)C1	225438279	GQKQDQBNWGKTSD-MCIONIFRSA-N	319.449	3.696	0	50	DHAA	
Cn1ncc2c(N3c4ccccc4[C@]4(C)CCCC[C@H]34)ncnc21	241157298	JWNWFRFTXCRQDX-LPHOPBHVSA-N	319.412	3.715	0	50	DHAA	
CCN(c1ccc2[nH]ccc2c1)S(=O)(=O)Cc1ccccc1	252500621	SZKWJAVAMIHRHI-UHFFFAOYSA-N	314.410	3.524	0	50	DHAA	
O=C(Nc1cc(Cl)ccn1)[C@@H](c1ccccc1)n1cccc1	253412239	QHPSBMPIRBNZIV-MRXNPFEDSA-N	311.772	3.765	0	50	DHAA	
Cc1oc2ccccc2c1CN1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21	261837003	IKBZFRRKUAWURK-XKQJLSEDSA-N	313.397	3.959	0	50	DHAA	
O=C(N[C@@H]1CCCCC12CCCC2)c1ccc2oc(O)nc2c1	366111529	BNJRDCFNDJXNQM-OAHLLOKOSA-N	314.385	3.766	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H](C(C)(C)C)c3ccccc32)cc(O)n1	443864154	ZCTLCJPOSQDYTN-OAHLLOKOSA-N	310.397	3.886	0	50	DHAA	
O=C(c1ncccc1F)N1CCC(c2ccc(Cl)cc2)CC1	613628035	BVYKNQFTSXBLJG-UHFFFAOYSA-N	318.779	3.894	0	50	DHAA	
Cc1c(C(=O)Nc2ccccc2CN2CCCCC2)ccn1C	828187229	BLXCFXAORSZOMA-UHFFFAOYSA-N	311.429	3.572	0	50	DHAA	
CCC[C@H](C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1	952963369	PIXTVCIPKJJNSQ-OAHLLOKOSA-N	314.385	3.629	0	50	DHAA	
C[C@@]1(C(=O)NCCc2ccc(C(F)(F)F)cn2)CC=CCC1	952994346	ANCUWLLBFCJESK-OAHLLOKOSA-N	312.335	3.506	0	50	DHAA	
CN(C)Cc1ccc(Cn2ccnc2-c2ccccc2F)cc1	1857674301	CGWWOPZIMMNRNW-UHFFFAOYSA-N	309.388	3.799	0	50	DHAA	
CC1(C)C(Cn2ccnc2-c2ccccc2OCCO)C1(C)C	1857674466	JRAAYJWVCKWSRS-UHFFFAOYSA-N	314.429	3.603	0	50	DHAA	
FC(F)(F)Cc1cccc(-c2nccn2C[C@@H]2CCCO2)c1	1857689490	FUCVFMNCTUWVFL-AWEZNQCLSA-N	310.319	3.834	0	50	DHAA	
C[C@H](Cc1cccnc1)Nc1ncc(F)c(-c2ccsc2)n1	2325823149	HCNFCIUDTGOXSW-LLVKDONJSA-N	314.389	3.782	0	50	DHAA	
FC1(c2cccnc2)CN(c2ncc(-c3ccccc3)s2)C1	2325855386	WCWXSNGWEKIFJO-UHFFFAOYSA-N	311.385	3.890	0	50	DHAA	
O=S(=O)(Nc1ccc(F)cc1F)c1ccc2ccccc2c1	582916	FAQHICHFJVWFBK-UHFFFAOYSA-N	319.332	3.919	0	50	DHAA	
CCc1c(C(=O)NCc2ccc(OC)c(OC)c2)csc1C	1056107	GZHLQDRRTHSQCB-UHFFFAOYSA-N	319.426	3.566	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1ccc(OC(C)=O)cc1	1062726	KIWICXRONJJUPF-UHFFFAOYSA-N	319.744	3.526	0	50	DHAA	
CCCCn1c(CNC(=O)c2cccs2)nc2ccccc21	1927039	PQZAISPUIZHRNN-UHFFFAOYSA-N	313.426	3.828	0	50	DHAA	
Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCCC2	6885181	AULPELSWYZFVLE-UHFFFAOYSA-N	314.454	3.919	0	50	DHAA	
CCCC(=O)N1CC[C@]2(CCCN(Cc3cccc(C)c3)C2)C1	11933286	PRBBYPVSECLNTI-FQEVSTJZSA-N	314.473	3.610	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2F)oc1C)C[C@@H]1CCCO1	12575629	JZJUVJXYXJVUCG-AWEZNQCLSA-N	318.392	3.790	0	50	DHAA	
Cc1cc(C(=O)NC[C@H]2CCCO2)sc1-c1ccccc1	13328044	XNRMQPBOZBLCIQ-CQSZACIVSA-N	301.411	3.632	0	50	DHAA	
Cc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1	19832096	WEPZQTVRQQNVED-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
CCCCCc1nnc(NC(=O)N(C)Cc2ccoc2)s1	23431015	KOFZHVVPCVPXKB-UHFFFAOYSA-N	308.407	3.528	0	50	DHAA	
COc1ccc(CN(Cc2ccco2)[C@@H](C)C(C)C)cc1CO	55326218	OKGLRNGOQJKKBX-HNNXBMFYSA-N	317.429	3.827	0	50	DHAA	
Fc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1	55543664	HPOJWPOOOJEWSN-UHFFFAOYSA-N	304.796	3.801	0	50	DHAA	
C[C@@H](Cc1ccccc1F)NCc1nc(C2CCCCC2)no1	65375370	ICVWJSVKEKAKQO-ZDUSSCGKSA-N	317.408	3.977	0	50	DHAA	
CCCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3C(C)C)cc1	72117275	NEVZXPSDRZPLNR-HNNXBMFYSA-N	313.401	3.727	0	50	DHAA	
C[C@H](C(=O)N(C)Cc1ccc(-n2cccn2)cc1)c1ccccc1	72421811	XSYUTPZZYJPZFB-INIZCTEOSA-N	319.408	3.634	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)NCc3ccccc3)cc2)nn1	72446918	RTHFADQSJKWCEZ-UHFFFAOYSA-N	319.364	3.507	0	50	DHAA	
C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1	86029528	GHAJNZREWTZYQJ-LBPRGKRZSA-N	314.772	3.697	0	50	DHAA	in-vitro
CC(C)c1ccc(CCCc2nc([C@@H]3CCOC3)no2)cc1	96137692	SVEDZZZKWOWGOT-MRXNPFEDSA-N	300.402	3.872	0	50	DHAA	
COc1cc(C(=O)N[C@H](C)C2=CCCCC2)c2ccccc2n1	97324033	NQDSTWOPOAGXHR-CYBMUJFWSA-N	310.397	3.862	0	50	DHAA	
O=C(O)c1ccnc(/C=C/c2ccc(Br)cc2)c1	170618824	VWSQTUNIKPIDLQ-ZZXKWVIFSA-N	304.143	3.713	0	50	DHAA	
CCOc1c(F)cccc1C(=O)N1CCC[C@@H](C(F)(F)F)C1	173229447	WOYVUGDYYKHMOR-SNVBAGLBSA-N	319.298	3.639	0	50	DHAA	
O=C(c1ccc(F)cn1)N1CCCSc2ccc(F)cc21	190443782	PQFDWEMQDSWQKC-UHFFFAOYSA-N	306.337	3.502	0	50	DHAA	
CN(Cc1ccoc1)C(=O)c1cc2c(Cl)cccc2n1C	216128344	SJWNUEHOLCDOLI-UHFFFAOYSA-N	302.761	3.697	0	50	DHAA	
CC(C)N1[C@H]2CC[C@H]1CN(c1cccc(-c3ccccn3)n1)CC2	240244149	DKHIIXORGWONOG-IRXDYDNUSA-N	322.456	3.595	0	50	DHAA	
Cc1nc([C@H]2CCCN2C(=O)c2oc(C(C)C)nc2C)cs1	292220680	CDAQAMUPBHMWEU-CYBMUJFWSA-N	319.430	3.849	0	50	DHAA	
CCC[C@H](NC(=O)c1cccc2c(C)c(C)[nH]c12)c1nccn1C	534646754	SDDCFKILJCJVQY-INIZCTEOSA-N	324.428	3.789	0	50	DHAA	
Fc1cccc(CN2CCCN(Cc3ccc(Cl)o3)CC2)c1	1506406781	GIRVIAVTLCPWDH-UHFFFAOYSA-N	322.811	3.780	0	50	DHAA	
Cc1ncn(-c2ccc(NCc3cnc(C4CC4)[nH]3)cc2)c1C	2325788892	POZKSNOAJVMESH-UHFFFAOYSA-N	307.401	3.702	0	50	DHAA	
N[C@H]1CN(Cc2cccc(-c3ccccn3)c2)Cc2ccccc21	2325856337	LJKRCTOKDYAFBJ-FQEVSTJZSA-N	315.420	3.764	0	50	DHAA	
O=C(O)c1cnn(-c2cccc(-c3cncc4sccc34)c2)c1	2325875530	VFPWFNVZHMHKKP-UHFFFAOYSA-N	321.361	3.847	0	50	DHAA	
COc1cc(CNc2ccc(F)c(Cl)c2)cc2c1OCO2	181904	IRMRXQPJWJIAOX-UHFFFAOYSA-N	309.724	3.829	0	50	DHAA	
CCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)C1CCCCC1	463817	LPOVXSBFHZMMQU-ACCUITESSA-N	317.429	3.898	0	50	DHAA	
Cc1c(C=O)c2ccccc2n1CC(=O)N[C@@H](C)c1ccccc1	618867	FIEFGDVYXYHVJQ-AWEZNQCLSA-N	320.392	3.640	0	50	DHAA	
Cc1ccccc1C(O)(c1ccccc1C)[C@@H]1CN2CCC1CC2	1846272	OXDOWGVJMITMJL-OAQYLSRUSA-N	321.464	3.881	0	50	DHAA	in-man
CCOc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2)cc1C	2884942	BMITWSUBFVCBOY-UHFFFAOYSA-N	323.389	3.642	0	50	DHAA	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	4096682	WHEUWNKSCXYKBU-QPWUGHHJSA-N	300.398	3.826	0	50	DHAA	endogenous,in-man
Cc1cc(=O)[nH]c(SCc2c(Cl)cccc2Cl)n1	4634971	AXQBZGHDAKYMPZ-UHFFFAOYSA-N	301.198	3.677	0	50	DHAA	
O=c1[nH]c2ccc(NCc3ccc(-c4ccc(F)cc4)o3)cc2[nH]1	4973805	CQIJQCFAKZGWRJ-UHFFFAOYSA-N	323.327	3.867	0	50	DHAA	aggregator
O=C(COc1ccc(F)c(Cl)c1)Nc1ccc(Cl)cn1	5465260	BBDISDSVSLWXMT-UHFFFAOYSA-N	315.131	3.545	0	50	DHAA	
COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C)on1	8908383	QXMYZQLNHDRRNA-UHFFFAOYSA-N	301.129	3.551	0	50	DHAA	
Cc1cnccc1-c1cccc(-c2ccn(CC(C)(C)O)n2)c1	20601195	OXHPSOHBJRVAGQ-UHFFFAOYSA-N	307.397	3.691	0	50	DHAA	
O=C(c1ccccc1)[C@@H]1CCC[C@H](C[C@@H](O)c2ccccc2)N1	25559167	CNWKJIFYKGLTLI-CEXWTWQISA-N	309.409	3.504	0	50	DHAA	
CCCO[C@@H]1CCCN(C2CCN(c3ccccc3F)CC2)C1	32550936	JVJZYKVCMSFXAC-QGZVFWFLSA-N	320.452	3.686	0	50	DHAA	
Cc1ccccc1[C@@H](NC(=O)c1occc1C)c1ccncc1	67934965	QSWAZZDWDIJEJX-KRWDZBQOSA-N	306.365	3.811	0	50	DHAA	
Cc1ccc(F)c(C(=O)N2CCC(c3ncc[nH]3)CC2)c1Cl	72407407	QDJZQDBGBAKXNQ-UHFFFAOYSA-N	321.783	3.530	0	50	DHAA	
CCN(C(=O)Nc1cc(C)ccc1OC)[C@H]1CCOC(C)(C)C1	96151301	BVAWQJOKFFGJCX-AWEZNQCLSA-N	320.433	3.815	0	50	DHAA	
COc1ccc(/C=C/CN2CCCC3(CCOCC3)C2)cc1	97618902	FAXDHNIWJUVNJL-DUXPYHPUSA-N	301.430	3.601	0	50	DHAA	
Cc1ccc([C@@H]2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1	100716219	ZUGXHHDSFVKTTL-KRWDZBQOSA-N	306.344	3.782	0	50	DHAA	
Clc1cccc(CN2CCN(C[C@H]3C[C@H]4C=C[C@H]3C4)CC2)c1	101512622	RIXXVXALVTVHMJ-RYQLBKOJSA-N	316.876	3.670	0	50	DHAA	
CN(Cc1ccc(Cl)c2cccnc12)C1CCC(CO)CC1	156277338	JBKUPGKPPNUHGR-UHFFFAOYSA-N	318.848	3.871	0	50	DHAA	
CC[C@H]1C[C@H](C(=O)N(CC(F)(F)F)c2ccccc2)CCO1	180281175	OLNMVKKTTGZBSP-OCCSQVGLSA-N	315.335	3.787	0	50	DHAA	
O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc2nn[nH]c12	183291738	JFEYFRLXJNSLES-UHFFFAOYSA-N	307.140	3.517	0	50	DHAA	
Cc1cnccc1CC(=O)N1CC[C@H](C)[C@H]1c1cccc(F)c1	185784745	BKMPQWLXGRIOSG-DJJJIMSYSA-N	312.388	3.681	0	50	DHAA	
Cc1nc(C(F)(F)F)c(C[S@](=O)c2ccoc2C)s1	189656944	STMIZZRNBJJRTF-IBGZPJMESA-N	309.334	3.680	0	50	DHAA	
C[C@H](C(=O)O)N1CCC(Cc2cc(Cl)ccc2Cl)CC1	225454363	FZSAESFQZYRTES-SNVBAGLBSA-N	316.228	3.721	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)c1ccc(N[C@@H]2CCSC2)cc1	225635655	KSPXXCGCTSRLFY-CZUORRHYSA-N	304.459	3.619	0	50	DHAA	
COC(=O)c1ccc(CN(C)c2ccnc(C(F)(F)F)c2)cc1	225817242	POBVBPDNRCWJLS-UHFFFAOYSA-N	324.302	3.523	0	50	DHAA	
COc1ccccc1[C@@H]1C[C@H]1C(=O)N[C@@H](C)Cc1ccsc1	229409271	YTSWKUHWFOKNPF-VBNZEHGJSA-N	315.438	3.608	0	50	DHAA	
Cc1c(C(=O)N2CCC[C@@H]([C@H](C)N)C2)oc2ccc(Cl)cc12	237513212	VZDBZZIDDKUOBW-NWDGAFQWSA-N	320.820	3.594	0	50	DHAA	
CC(C)C[C@@H](C)Cc1nc(-c2cccc(N3CCC3=O)c2)no1	241738502	QYCLFGXUVJKXBL-CYBMUJFWSA-N	313.401	3.698	0	50	DHAA	
Cc1nnc(COc2cc(F)c(Br)cc2Cl)o1	252484199	FREYZVOMSHLEHQ-UHFFFAOYSA-N	321.533	3.512	0	50	DHAA	
C[C@H](C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1)C1CC1	252506622	WBRYYCLJDMNSJQ-NSHDSACASA-N	313.426	3.603	0	50	DHAA	
C[C@H]1[C@H]2C[C@@H](S(=O)(=O)c3ccccc3)[C@H]1C1=C2[C@H]2CC[C@H]1C2	257355985	FAMZOAHZOJVDDU-LOUNTGSQSA-N	314.450	3.841	0	50	DHAA	
O=C(CSCc1ccncc1)N1CCC[C@H]1c1cccs1	298930929	BYZUBQUWSHQWFD-AWEZNQCLSA-N	318.467	3.740	0	50	DHAA	
CC(=O)CCCn1cc(C(=O)c2ccc(O)cc2)c2ccccc21	299817249	PAMVOBREECCUAM-UHFFFAOYSA-N	321.376	3.947	0	50	DHAA	in-vitro
Cc1cc(C(=O)N2C[C@H](C(C)(C)C)c3ccccc32)cc(O)n1	443864152	ZCTLCJPOSQDYTN-HNNXBMFYSA-N	310.397	3.886	0	50	DHAA	
O=C(CCc1ccc(-c2ccccc2)cc1)N[C@@H]1C[C@H]2OCC[C@@H]12	1074605012	IDFGKQPEHXWEFG-XUVXKRRUSA-N	321.420	3.580	0	50	DHAA	
COCCC[C@@H]1CCCCN1C1CCN(C2CCCC2)CC1	1506419111	XUUDPKADMLNEEV-SFHVURJKSA-N	308.510	3.675	0	50	DHAA	
CC(C)n1c(NC(=O)[C@H]2CCCSC2)nc2ccc(F)cc21	1875358898	MVWJLSZOEVQDRM-NSHDSACASA-N	321.421	3.838	0	50	DHAA	
C/C=C/C(=O)N1CCC(CCCc2cccc(OC)c2)CC1	2325840816	RXFQABMHTKTOEO-ZZXKWVIFSA-N	301.430	3.833	0	50	DHAA	
C[C@H]1CCCN1Cc1cccc(-c2cn(-c3ccccc3)nn2)c1	2325858265	GATOMVPWSHYHJB-INIZCTEOSA-N	318.424	3.919	0	50	DHAA	
CC(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)c(C)oc2c1	179400	JAGHRJBZNDDNHV-UHFFFAOYSA-N	312.296	3.833	0	50	DHAA	
COc1cc(NCc2cc(C)c(OC)cc2C)cc(OC)c1	280508	BAYDZHLGWTWGIV-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
Cc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3	301154	QSGMEISBFXSSOU-UHFFFAOYSA-N	310.422	3.694	0	50	DHAA	
Cc1cc(C(=O)O[C@H](C)C(=O)c2ccccc2)c2ccccc2n1	310246	XTTBXGKZOFWGQM-CQSZACIVSA-N	319.360	3.971	0	50	DHAA	
NC(=O)c1ccc(NC(=O)/C=C/c2cccc3ccccc23)cc1	357604	HTHGFBDIXVGPJI-JLHYYAGUSA-N	316.360	3.591	0	50	DHAA	
CCn1ccnc1[C@H](O)c1ccc(OCc2ccccc2)cc1	372934	LHYULZNAVFDBAZ-GOSISDBHSA-N	308.381	3.564	0	50	DHAA	
Cc1cc(C)c(CSc2nnnn2-c2ccccc2)c(C)c1	469440	DVZJKOXPVXFQOD-UHFFFAOYSA-N	310.426	3.880	0	50	DHAA	
COc1ccc(CC[C@@H]2CCCN(C(=O)CCSC)C2)cc1	11842537	YMFMKKAEQASLIS-INIZCTEOSA-N	321.486	3.620	0	50	DHAA	
O=C(Nc1ccccc1)c1cccnc1NCCc1ccccc1	12376328	OCMHLSJADDUPEG-UHFFFAOYSA-N	317.392	3.989	0	50	DHAA	
C[C@@H]1CCCCN1C(=O)c1ccc(NC(=O)c2ccco2)cc1	14799935	JXHMOPHUYYUHFH-CYBMUJFWSA-N	312.369	3.547	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1OCCN1C[C@H](C)O[C@H](C)C1	16247334	YWPIQYIDMICODS-IYBDPMFKSA-N	305.462	3.781	0	50	DHAA	
Cc1cccc(NC(=O)c2nnn(-c3ccccc3)c2C2CC2)c1	16650016	MCDHJGOSCJIBQL-UHFFFAOYSA-N	318.380	3.705	0	50	DHAA	
Fc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1	19781888	JHMIBZWOYNIELN-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
CCOc1cc2c(cc1OCC)[C@@H](c1ccc(F)cc1)NCC2	20506856	OZUNBSWLBHFONJ-LJQANCHMSA-N	315.388	3.858	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)c(C)c1	38833372	FFKCXKPDODLZGP-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
Cc1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc2c1	41096853	LBAVLKYERYVIJS-UHFFFAOYSA-N	303.427	3.569	0	50	DHAA	
Cc1ccc2[nH]c(C(=O)O)c(CN(C)[C@@H](C)c3ccccn3)c2c1	67803157	BVDLQHMMTCAWJA-ZDUSSCGKSA-N	323.396	3.763	0	50	DHAA	
Cc1ccc(CN2CCC(CNC(=O)C(C)(C)C)CC2)c(C)c1	67854846	KDSPABXYIGNUIP-UHFFFAOYSA-N	316.489	3.678	0	50	DHAA	
CCN(CC)[C@@H]1CCN(C(=O)Nc2c(C)cc(C)cc2C)C1	96131999	OWUDTRTUIWEBCW-MRXNPFEDSA-N	303.450	3.560	0	50	DHAA	
CC[C@H]1C=CCN1C(=O)Nc1ccc(Cn2nc(C)cc2C)cc1	96150406	GJUXLRKREZUEPF-SFHVURJKSA-N	324.428	3.731	0	50	DHAA	
Cc1cc2nc3c(nc2cc1C)[C@@]1(C(=O)O)CC[C@@]3(C)C1(C)C	100422026	OVYNUABZJBLWSS-RTBURBONSA-N	310.397	3.660	0	50	DHAA	biogenic
Cc1cccnc1CNC(=O)N[C@@H]1CC(C)(C)c2ccccc21	132970409	QTUXBVFUJXOVTQ-MRXNPFEDSA-N	309.413	3.612	0	50	DHAA	
CCCN(Cc1ccccc1)C(=O)[C@@H]1OCCc2ccccc21	136603415	ZLCPIWKJOAYSFN-LJQANCHMSA-N	309.409	3.739	0	50	DHAA	
CNCC1=C(C(=O)O)c2ccccc2Oc2ccc(Cl)cc21	141028355	BKJLSLVLHRKQIP-UHFFFAOYSA-N	315.756	3.661	0	50	DHAA	
CCNC(=O)c1ccc(-c2ccc(F)cc2C(F)(F)F)nc1	215659595	QWSPIZQQEXMGMT-UHFFFAOYSA-N	312.266	3.656	0	50	DHAA	
C[C@@H]1C[C@@H]1[C@@H](NCc1ccc([S@@](C)=O)cc1)c1ccccc1	221847305	QBFAPZJYBWVMFE-LJRRSDMTSA-N	313.466	3.911	0	50	DHAA	
Cc1[nH]nc(C(F)F)c1NC(=O)c1ccc2c(c1)CCCC2	271293983	QXNHDEHWPCKISP-UHFFFAOYSA-N	305.328	3.787	0	50	DHAA	
CCc1noc(C)c1COc1cc(F)ccc1-c1ccnn1C	279892796	PBUQKDBQXJBIGS-UHFFFAOYSA-N	315.348	3.664	0	50	DHAA	
Cc1ccc(-c2ccc(NC(=O)N3CCC[C@H](N)C3)cc2)cc1	299762853	CGGPSHLJGAULEL-KRWDZBQOSA-N	309.413	3.617	0	50	DHAA	
CCc1ccccc1N1C(=O)C2(CCC(CC)CC2)N=C1O	328595088	KKDAPPYPKHBEJN-UHFFFAOYSA-N	300.402	3.849	0	50	DHAA	
O=C(c1ccc(-c2nc(C3CC3)no2)cc1)N1CCC[C@@H]1C1CC1	370245587	YZTDONRJLOCKNU-MRXNPFEDSA-N	323.396	3.629	0	50	DHAA	
Cc1ccc([C@@]2(C(=O)NCCCc3cccnc3)CC2(C)C)cc1	426488258	NLYIOYCDNUBBPV-OAQYLSRUSA-N	322.452	3.807	0	50	DHAA	
N[C@H](CC(=O)N1CCC[C@@H]1CC1CCCC1)c1ccccc1	655528389	INJOZQIMEWIZCA-QZTJIDSGSA-N	300.446	3.648	0	50	DHAA	
Nc1ccc(-c2noc([C@@H]3CC[C@@H](c4ccccc4)C3)n2)cn1	904155241	ZNZZJMZACKBIGU-ZIAGYGMSSA-N	306.369	3.765	0	50	DHAA	
c1ccc([C@H]2CCN(CCNCc3cccc4cc[nH]c34)C2)cc1	952965514	AHDGSKCNDQWIQZ-FQEVSTJZSA-N	319.452	3.747	0	50	DHAA	
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1CCC[C@H](O)C1	1074623972	UPXZJNWBRNURNT-UXHICEINSA-N	323.436	3.863	0	50	DHAA	
CCCOc1ccccc1-c1nnc(NC[C@H]2CCCCO2)o1	1772711009	VKZZCXOLAQXZIV-CYBMUJFWSA-N	317.389	3.506	0	50	DHAA	
Cc1nc([C@@]2(c3cccs3)CC2(C)C)n(CC(F)(F)F)n1	1857668626	XIYRWJAXUPGSNQ-ZDUSSCGKSA-N	315.364	3.926	0	50	DHAA	
Cc1cccc(CCN2C[C@H](C3CC3)O[C@H](c3ccccc3)C2)n1	1857719501	OBFIPZVLJZZOSY-LEWJYISDSA-N	322.452	3.785	0	50	DHAA	
Cc1cccc([C@@H]2CCN(C(=O)[C@@H](C)[C@H](N)c3ccccc3)C2)c1	1875315405	UFBLKPZCEJJNKU-DBVUQKKJSA-N	322.452	3.647	0	50	DHAA	
Cc1cccc([C@@H]2CCN(C(=O)[C@@H](C)[C@@H](N)c3ccccc3)C2)c1	1875315407	UFBLKPZCEJJNKU-PWIZWCRZSA-N	322.452	3.647	0	50	DHAA	
Cc1ccc2cc(OC(=O)C[C@H]3CCn4cncc4C3)ccc2c1	2325774686	JAXDFLQXSLAESB-HNNXBMFYSA-N	320.392	3.903	0	50	DHAA	
Cn1cc(-c2ccccc2Cc2ccccc2)c2ncnc(O)c21	2325776960	QSUZLUBAPWIPSQ-UHFFFAOYSA-N	315.376	3.932	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](Cc3ccc(Cl)cc3)C2=O)cc1	259336	WHLNIWNLLGHNBJ-CQSZACIVSA-N	313.784	3.771	0	50	DHAA	
O=C(Nc1ccc(NC(=O)C2CCCC2)cc1)C1CCCC1	473756	ZKVWSWGNRUNXSU-UHFFFAOYSA-N	300.402	3.944	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc3c(c2)OCO3)c(OC(F)F)c1	1053465	KOYUALUTJKMRSK-UHFFFAOYSA-N	321.279	3.577	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](c1ccc(Cl)s1)CC(=O)N2	1070026	DPLRVKPBFVCHOP-SECBINFHSA-N	323.801	3.893	0	50	DHAA	
COC[C@H](C)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1	2312259	GYQWAGJOYBEIHA-YOEHRIQHSA-N	315.438	3.671	0	50	DHAA	
O=C(COc1c(Cl)cc(Cl)cc1Cl)N1CCCC1	4543221	VJUITCKRHBLHQN-UHFFFAOYSA-N	308.592	3.648	0	50	DHAA	
Nc1ccc2nc(SCc3ccc(C(=O)O)cc3)sc2c1	5068896	PKIBTTICVOLYBM-UHFFFAOYSA-N	316.407	3.869	0	50	DHAA	
COc1cc(C(N)=O)cc(Cl)c1OC/C=C/c1ccccc1	6729135	KVATWMJBIRBNCP-VMPITWQZSA-N	317.772	3.540	0	50	DHAA	
CCCc1noc(CN2CCCC[C@@H]2c2cccc(OC)c2)n1	12058142	PQBOVUBXGBQHAA-MRXNPFEDSA-N	315.417	3.758	0	50	DHAA	
CCN1CC[C@H](N(C)CC23CC4CC(CC(C4)C2)C3)CCC1=O	12150525	BWWXKWWXFUGHSF-ZCYBBYNQSA-N	318.505	3.536	0	50	DHAA	
Cc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1	13331989	IUCGLHSESQQSFA-UHFFFAOYSA-N	314.454	3.636	0	50	DHAA	
CC(C)NC(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1	14553740	XFXRYPCMHTVWCW-UHFFFAOYSA-N	316.788	3.731	0	50	DHAA	
CC(C)CCN1CC[C@H](N(C)[C@@H](C)c2nccs2)CCC1=O	14985234	VVIJWQPZMLTWAV-LSDHHAIUSA-N	323.506	3.563	0	50	DHAA	
Cc1cc(CN(Cc2ccsc2)Cc2ccco2)n(C)n1	55196033	WCOIWFARGJIDTA-UHFFFAOYSA-N	301.415	3.585	0	50	DHAA	
COc1ccccc1CN(CC1CCN(C(C)C)CC1)C1CC1	55244330	LOLHNJCZMOQQIH-UHFFFAOYSA-N	316.489	3.780	0	50	DHAA	
c1ccc(CC[C@H]2c3nc[nH]c3CCN2Cc2cccnc2)cc1	67713129	IZPSSTBTYCEUOK-IBGZPJMESA-N	318.424	3.537	0	50	DHAA	
CC(=O)c1cccc(-n2cnnc2Cc2c[nH]c3ccccc23)c1	67954883	PFDUIOFREKGKAK-UHFFFAOYSA-N	316.364	3.542	0	50	DHAA	
O=C(c1ccc([C@H]2CCCO2)s1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	71750491	LNHQKHQJIGXZOZ-QKGCVVFFSA-N	317.454	3.718	0	50	DHAA	
Cc1ccc(SCCN(C)c2nnc(C3CCC3)o2)cc1	95381853	YZNSUEZRNWJHMB-UHFFFAOYSA-N	303.431	3.874	0	50	DHAA	
CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@H](Cc2ccccc2)C1	102318086	VQQFLJBIOKNUDF-WKCHPHFGSA-N	323.436	3.524	0	50	DHAA	
CC(=O)O[C@]1(Cc2ccccc2)CN2CC[C@H]1c1ccccc12	104392522	LVHTUQSUYMWMGX-AZUAARDMSA-N	307.393	3.539	0	50	DHAA	
O=C(O)CCCCCOc1cc(F)ccc1Br	160118280	HGDDRCPKVXFFLJ-UHFFFAOYSA-N	305.143	3.612	0	50	DHAA	
O=C1NCc2ccc(N[C@H](c3ccccc3)c3ccncc3)cc21	170593078	DSWXAVRVHZZMBY-LJQANCHMSA-N	315.376	3.527	0	50	DHAA	
COCc1csc(NC(=O)c2scnc2C2CCCC2)n1	184902248	TYGGGYDEMMCMPO-UHFFFAOYSA-N	323.443	3.656	0	50	DHAA	
Cc1cccc(O[C@@H](C(=O)NCCc2ccc(C)o2)C(C)C)c1	220171369	RDNYBERJVFRKAQ-GOSISDBHSA-N	315.413	3.659	0	50	DHAA	
CC[C@H](NC(=O)C1(c2ccccc2F)CC1)c1ccc(C)cn1	223175583	OUEYUQDLRCKQAL-INIZCTEOSA-N	312.388	3.828	0	50	DHAA	
O=C(O)CCN1CCC(Cc2cc(Cl)ccc2Cl)CC1	238161394	NHUUBPFEYRCPHE-UHFFFAOYSA-N	316.228	3.723	0	50	DHAA	
CC(C)n1c([C@H](C)NC(=O)[C@]2(C)C[C@H]2F)nc2ccccc21	424691951	ZXLSWQQCUKJECK-FABXCBLPSA-N	303.381	3.543	0	50	DHAA	
Cc1cc2c(-c3ccc(C(=O)NCC4CC4)cc3)ncnc2s1	534644881	XXVYLVRNTUTDFT-UHFFFAOYSA-N	323.421	3.807	0	50	DHAA	
Cc1ccc2oc(C(=O)Nc3cc(C4CCCC4)[nH]n3)cc2n1	605540403	SVYOTNQQJYGBCL-UHFFFAOYSA-N	310.357	3.769	0	50	DHAA	
COC[C@@H](CC(C)(C)C)NC(=O)N1[C@H]2CC[C@H]1CC1(CC1)C2	624312354	PEIXUISJFNYHCN-ILXRZTDVSA-N	308.466	3.554	0	50	DHAA	
CC1CN(C(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)C1	669910315	PQUSNQKMSFKCMU-UHFFFAOYSA-N	317.392	3.631	0	50	DHAA	
Cc1nn(Cc2ccc(Cl)s2)c(C)c1[C@@H]1CCCC(=O)N1	853721389	FJGHULQEPDFTJU-LBPRGKRZSA-N	323.849	3.604	0	50	DHAA	
C[C@@H](Nc1ccc(C(F)(F)F)c(Cl)n1)c1cnccn1	865911455	SNZCZDBOYOTYBO-SSDOTTSWSA-N	302.687	3.717	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)N[C@@H](C)c2nccs2)CC12CC=CC2	888094255	BSZACPJAQQFDLB-STQMWFEESA-N	305.447	3.590	0	50	DHAA	
CN(C(=O)Nc1cn(C)nc1-c1ccccc1)c1ccccc1	1202735380	WMYQASFLCPPOCW-UHFFFAOYSA-N	306.369	3.755	0	50	DHAA	
CC(C)c1nc(CNc2nnc(CC3CCCC3)o2)cs1	1320091272	WMNJQMHEZNQSED-UHFFFAOYSA-N	306.435	3.994	0	50	DHAA	
O[C@@H]1CN(C2CCCCCC2)C[C@H]1Cc1ccnc2ccccc12	1529120795	KPMKUQFJKDLELD-DYESRHJHSA-N	324.468	3.793	0	50	DHAA	
CCCC[C@@H]1CN(Cc2n[nH]c(C)c2Cl)C[C@H](C(C)C)O1	1875243840	AAULMFDNTROEDP-UKRRQHHQSA-N	313.873	3.787	0	50	DHAA	
CCc1cc2c(N3CC4(C[C@@H]4C(F)(F)F)C3)ncnc2s1	1875306534	JSBPWXVWZLUQJQ-JTQLQIEISA-N	313.348	3.642	0	50	DHAA	
Cc1ccccc1C(NC(=O)/C=C/CN(C)C)c1ccccc1C	1875376054	XHNYXQDEGVIARL-NTEUORMPSA-N	322.452	3.627	0	50	DHAA	
Cc1cc(=O)oc2cc(OC(=O)c3cccc(Cl)c3)ccc12	48259	ZXADCOLCKVCBPU-UHFFFAOYSA-N	314.724	3.974	0	50	DHAA	biogenic,in-vitro
Cc1cc(C)c(S(=O)(=O)N[C@H](C)c2ccccc2)c(C)c1	405891	NNZNKMDWSKHSEZ-OAHLLOKOSA-N	303.427	3.651	0	50	DHAA	
Cn1c(NCc2ccc(Br)cc2)nc2ccccc21	532233	BZIAMERIHJBMHG-UHFFFAOYSA-N	316.202	3.948	0	50	DHAA	
CC(C)OC(=O)c1ccc(COC(=O)c2cccs2)cc1	618145	SHJNJILMQDTOES-UHFFFAOYSA-N	304.367	3.670	0	50	DHAA	
COc1ccc(CNC(=O)CSc2ccc(Cl)cc2)cc1	1099359	ACWRXHWVZLFRII-UHFFFAOYSA-N	321.829	3.757	0	50	DHAA	
Fc1cccc(NC(=S)NCCc2c[nH]c3ccccc23)c1	1162013	ZSGIOXSDDDCPPW-UHFFFAOYSA-N	313.401	3.836	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1c(F)c(F)c(F)c(F)c1F	2833416	SDGUKRXVVKHNPF-UHFFFAOYSA-N	315.241	3.654	0	50	DHAA	
COc1ccc2[nH]cc(CCNC(=O)Nc3ccccc3C)c2c1	2882268	LEDTYLMOSGNQRE-UHFFFAOYSA-N	323.396	3.849	0	50	DHAA	
COc1cc(C(C)=O)ccc1OCCCCN1CCCCC1	4841214	SFGSFGTXHBASNV-UHFFFAOYSA-N	305.418	3.543	0	50	DHAA	
COCCOc1ccccc1C(=O)Nc1cccc(Cl)c1	8723128	GCYQGPIVCDNBBJ-UHFFFAOYSA-N	305.761	3.618	0	50	DHAA	
Cc1cc(NC(=O)c2sccc2C)ccc1N1CCCC1=O	11740123	HTQNJFSTTXHNPJ-UHFFFAOYSA-N	314.410	3.744	0	50	DHAA	
CN(Cc1ccc2c(c1)OCO2)Cc1cc(-c2ccccc2)no1	27227721	POLIVMDWVVVMSW-UHFFFAOYSA-N	322.364	3.702	0	50	DHAA	
COc1cc2c(cc1OC)-c1nc3ccccc3c(C(=O)O)c1C2	31775796	ZEDLSMFUNOJCLH-UHFFFAOYSA-N	321.332	3.521	0	50	DHAA	biogenic
Cc1ccnc(C[C@@H](C)N(C)Cc2ccc(C(F)(F)F)nc2)c1	55100331	FWYNTLHCDOAHPV-CYBMUJFWSA-N	323.362	3.867	0	50	DHAA	
CCCCCCNC[C@@H](O)c1cc(Cl)c(N)c(Cl)c1	71772064	OIJJTCCRNKYZHW-CYBMUJFWSA-N	305.249	3.779	0	50	DHAA	in-vitro
C[C@H]1CCCN(CCCNC(=O)Nc2ccc(Cl)cc2)C1	72140715	SACDFETZWXHAGR-ZDUSSCGKSA-N	309.841	3.584	0	50	DHAA	
COc1ccc(NC(C)=O)cc1NCc1ccc([C@@H]2C[C@@H]2C)o1	121999349	AXROLBMBGGDVQS-XHDPSFHLSA-N	314.385	3.982	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H](C)C2)ccc1NC(=O)C1(C)CC1	129133583	XFYQVTPAORCJQT-ZDUSSCGKSA-N	314.429	3.606	0	50	DHAA	
O=C(O)c1cc(Cl)cc(NC(=O)c2ccc(Cl)o2)c1	166529695	DOQZDERUQNXUDR-UHFFFAOYSA-N	300.097	3.537	0	50	DHAA	
Clc1cc(NCC2CCOCC2)ccc1Br	185844917	YQCURCLMIZAQGC-UHFFFAOYSA-N	304.615	3.941	0	50	DHAA	
Brc1cc2c(c(OCc3ccccc3)c1)OCO2	216148888	WRTBUBAFIOQKGH-UHFFFAOYSA-N	307.143	3.757	0	50	DHAA	
Cc1[nH]c2c(CN3CCC(c4ncon4)CC3)cccc2c1C	216473254	NSCZQYFSMHUNGO-UHFFFAOYSA-N	310.401	3.547	0	50	DHAA	
O=C(CC1CCCC1)NCC[C@H]1CCN(Cc2ccccc2)C1	244716065	LHSKRYBIQGVPBF-IBGZPJMESA-N	314.473	3.595	0	50	DHAA	
CC(C)N(C[C@@H]1C[C@@H]1C)C(=O)CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	252486950	POFDVCWVOVTHHK-LKJNICPGSA-N	319.489	3.601	0	50	DHAA	
CC(=O)N(Cc1ccc(Nc2ncc(Cl)cn2)cc1)C(C)C	253432286	XSLYSUXNPIURCX-UHFFFAOYSA-N	318.808	3.631	0	50	DHAA	
c1cc(CN2CCCCCC2)cc(OCC[C@H]2CCCCN2)c1	299785049	IQPFMSYMLOMKQP-LJQANCHMSA-N	316.489	3.974	0	50	DHAA	
Cc1ccc2nc(CCCN[C@H]3CCCSC3)[nH]c2c1C	534642189	UZHCVECMBKXEKK-AWEZNQCLSA-N	303.475	3.598	0	50	DHAA	
CCCN(Cc1ccncc1)C(=O)NCCSC(C)(C)C	534658220	WZRFRFYZJJCYJS-UHFFFAOYSA-N	309.479	3.535	0	50	DHAA	
O=C(O)c1csc(NC(=O)c2cc3cccc(F)c3o2)c1	683329315	NHEVUTYMIQOWPN-UHFFFAOYSA-N	305.286	3.584	0	50	DHAA	
CC1(NC(=O)c2cccc(Nc3nccs3)c2)CC(F)(F)C1	828966738	JNDMSQNZXYTQFB-UHFFFAOYSA-N	323.368	3.804	0	50	DHAA	
Clc1ccnc(CN2CCCC[C@H]2c2cc[nH]n2)c1Cl	952993833	KTSNJPHZSFVFBE-ZDUSSCGKSA-N	311.216	3.839	0	50	DHAA	
CCc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)s1	1704301271	SHXRWXAWASMKTC-GEEKYZPCSA-N	306.519	3.861	0	50	DHAA	
CCSCc1nnc2sc(-c3cccc(Cl)c3)nn12	1772491394	MDTOZMXOZCSGLB-UHFFFAOYSA-N	310.835	3.759	0	50	DHAA	
CCOC(=O)c1cnc(C(C)=Cc2ccc(Cl)s2)nc1O	1857531593	GNQKCPBKPZDGSB-UHFFFAOYSA-N	324.789	3.634	0	50	DHAA	
C[C@@H]1c2cnccc2CCN1c1cc(Oc2ccccc2)ncn1	1875354175	BYQIRIOSHAWRSQ-CQSZACIVSA-N	318.380	3.788	0	50	DHAA	
O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1nccs1	2325760663	GNRMNRLDZFLAIR-MRXNPFEDSA-N	323.421	3.598	0	50	DHAA	
O=C(O[C@@H]1CCC=C1Br)c1cncc2ccccc12	2325854942	AQIFBGPGJXIKCP-CQSZACIVSA-N	318.170	3.833	0	50	DHAA	
O=C(c1cccc2ncsc12)N1CCC[C@H]1c1cccnc1	2356139707	IGDCFHOITJTXLQ-HNNXBMFYSA-N	309.394	3.669	0	50	DHAA	
Oc1ccc2ccccc2c1Sc1nnnn1-c1ccccc1	91605	FYYIVMBULWGHIN-UHFFFAOYSA-N	320.377	3.672	0	50	DHAA	
CC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	129200	BHNODSWBAPOYPB-UHFFFAOYSA-N	303.745	3.560	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccccc2Br)cc1	293361	WGFWJHNDLZCBLB-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	
COc1cc(OC)c(C(=O)Nc2cc(C)cc(C)c2)cc1OC	365344	OKXBXNZRLABKPD-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1ccccc1	392909	VVTBDDKQIMHFJK-UHFFFAOYSA-N	305.164	3.752	0	50	DHAA	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)s1	470315	LTGDANNASYXQTL-VIFPVBQESA-N	313.831	3.541	0	50	DHAA	
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc2c(c1)OCO2	568445	WGAWSZBXCOHNIA-UHFFFAOYSA-N	317.344	3.919	0	50	DHAA	
CCSc1nnc2n(Cc3ccccc3)c3ccccc3n12	1077745	POWWYUNTQCIEQU-UHFFFAOYSA-N	308.410	3.844	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC[C@H](O)c1ccccc1	2783598	BOFYRDCZLTUHJH-HNNXBMFYSA-N	320.845	3.668	0	50	DHAA	
O=C1C[C@H](c2ccc(F)cc2)c2c(-c3ccccc3)n[nH]c2N1	9013521	LYDHDQVSQMZCRZ-CQSZACIVSA-N	307.328	3.690	0	50	DHAA	
CCCCCCSc1nc(O)cc(=O)n1-c1ccccc1	13957284	TXQYVDVKJLHBIE-UHFFFAOYSA-N	304.415	3.611	0	50	DHAA	
CC(C)c1c(C(=O)Nc2cccc(F)c2)nnn1-c1ccccc1	16651080	FLSDODGATCVIJF-UHFFFAOYSA-N	324.359	3.782	0	50	DHAA	
Cc1ccc(-c2nc([C@@H]3CC(=O)N(CC(C)C)C3)[nH]c2C)cc1	23153625	FDPUNOUGWMYGQB-MRXNPFEDSA-N	311.429	3.665	0	50	DHAA	
c1cc(-c2cnccn2)cc(-c2ccn(Cc3nccs3)n2)c1	23619070	RZWDXKWZHJSGIA-UHFFFAOYSA-N	319.393	3.512	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(CN3CCCC3)c2)c(C)n1	52674939	LABWPJHZWNYBFX-UHFFFAOYSA-N	309.413	3.547	0	50	DHAA	
Cc1cc(C)cc(CCC(=O)N2CCC[C@H]2c2cc(C)no2)c1	65394936	BLROUJRXAZOEAS-KRWDZBQOSA-N	312.413	3.896	0	50	DHAA	
CC(=O)c1ccc(N2CCOCC2)c(-c2ccc(F)c(F)c2)c1	96140689	HJKURSYFPVCSAV-UHFFFAOYSA-N	317.335	3.671	0	50	DHAA	
CN(C)c1cccc(CNC2CCN(C3CCCCC3)CC2)c1	119840676	UEXQHNZTJHNKCL-UHFFFAOYSA-N	315.505	3.639	0	50	DHAA	
Fc1ccc2ncnc(NCCc3cccc(F)c3F)c2c1	170626121	BOKSVNSQEGBEKR-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
O=C(O)CCc1ccc(NC(=O)c2nccc3ccccc23)cc1	178681962	UJYIRLLRKKGGMU-UHFFFAOYSA-N	320.348	3.504	0	50	DHAA	
CC(C)Cn1cc(C(=O)N(c2ccccn2)C2CCCC2)cn1	181411634	BHJLOGVDJXLFFX-UHFFFAOYSA-N	312.417	3.524	0	50	DHAA	
COc1ccc(CCN[C@H]2CCCNc3ccccc32)cc1F	192816116	JCVDAFSYLBTRMM-SFHVURJKSA-N	314.404	3.913	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)Nc3cc([C@H]4C[C@H]4C)n[nH]3)cc2c1C	194595914	BFXKDRZPHDFQGG-RNCFNFMXSA-N	308.385	3.884	0	50	DHAA	
CC[C@H](c1ccc(F)cc1F)[S@@](=O)C[C@H]1CCCCO1	241795548	SABMURBEWQUDKQ-URFZZILJSA-N	302.386	3.734	0	50	DHAA	
CC(=O)NC(C)(C)c1noc([C@@H]2CCC[C@H]3CCCC[C@H]32)n1	253417277	VMQWVBGWXWHJGD-MGPQQGTHSA-N	305.422	3.515	0	50	DHAA	
CCCCN(C)C(=O)c1ccc(-c2cnn(CC3CC3)c2)cc1	534590025	MHPNAZFFBCMBAW-UHFFFAOYSA-N	311.429	3.832	0	50	DHAA	
C[C@@H](NC[C@@H]1CCCO[C@H]1c1cn[nH]c1)c1cccc(F)c1F	624241868	XNIKTDPZXOVAFQ-BWACUDIHSA-N	321.371	3.506	0	50	DHAA	
Cc1nc(C(=O)Nc2cc(Cl)cc3cccnc23)c(C)o1	644877896	LFMGUSRFQMTPQF-UHFFFAOYSA-N	301.733	3.745	0	50	DHAA	
CCCN(CCc1ccccc1)C(=O)c1csc(SC)n1	822903053	PJTIDLQWVBQRNP-UHFFFAOYSA-N	320.483	3.960	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1cnc2ccccc2c1	952974384	CZEDWHDHDRIRDN-GOSISDBHSA-N	305.381	3.853	0	50	DHAA	
COc1cccc2[nH]c(CN[C@@H]3CCCc4ncccc43)cc12	2325777457	CNZKPDODZZPZCD-QGZVFWFLSA-N	307.397	3.739	0	50	DHAA	
CCN1CCc2cc(-c3ccc4c(c3)ncn4C)cc(F)c2C1	2325857330	XPHCOMRKYMRGSR-UHFFFAOYSA-N	309.388	3.757	0	50	DHAA	
Cc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)no1	82983	LYHMOAKCJBBQCL-MRVPVSSYSA-N	315.156	3.696	0	50	DHAA	
CC[C@@H]1CCCCN1C(=O)c1sc2nc(C)cc(C)c2c1N	115210	MQQWRESZTRQFES-GFCCVEGCSA-N	317.458	3.900	0	50	DHAA	
Cc1ccc(N[C@@H](NC(=O)C(C)C)C(Cl)(Cl)Cl)cc1	364552	YRSHIEBBIPHURJ-LBPRGKRZSA-N	323.651	3.875	0	50	DHAA	
Cc1cc(OCC(=O)NCc2ccccc2)cc(C)c1Cl	447576	ZCXNWQZGQUKUDG-UHFFFAOYSA-N	303.789	3.652	0	50	DHAA	
Cc1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1	1569720	QDQHUDINLICEPV-UHFFFAOYSA-N	313.384	3.519	0	50	DHAA	
CCCC[C@@H](CC)C(=O)Nc1sc(C)c(CC)c1C(N)=O	2115693	PVNWCWMMKQYAKO-LLVKDONJSA-N	310.463	3.873	0	50	DHAA	
CC(C)(C)NCCOc1ccc(Br)cc1Cl	3003431	WEXKZXSITRPJJM-UHFFFAOYSA-N	306.631	3.869	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](C)NC(=O)C3CCCCC3)n2)cc1	4998270	HTDLJMAQWMHXJV-CYBMUJFWSA-N	313.401	3.803	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(Br)cc1)c1ccncc1	6698993	YLSSQZFMVYOVDL-SNVBAGLBSA-N	320.190	3.727	0	50	DHAA	
COc1ccccc1OCCNC(=O)Nc1cccc(C)c1C	9875075	NYSAWNAFVZTAFA-UHFFFAOYSA-N	314.385	3.513	0	50	DHAA	
Cc1cc(SCC(=O)Nc2cccc(O)c2)nc2ccccc12	11907509	VAOUKCKVHPAJAN-UHFFFAOYSA-N	324.405	3.980	0	50	DHAA	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1cc(C)on1	13327006	FRWXQCXHVMHWOB-UHFFFAOYSA-N	322.386	3.597	0	50	DHAA	
Cn1cc(CN2CCC[C@@H](CCc3c(F)cccc3F)C2)cn1	14981256	UDZBNUCESCELSC-AWEZNQCLSA-N	319.399	3.543	0	50	DHAA	
Oc1c(Br)cc(C(F)(F)F)cc1Br	15442656	IEMNQLAXBXXIKT-UHFFFAOYSA-N	319.902	3.936	0	50	DHAA	
COc1ccc2ncc(C(=O)O)c(Nc3ccccc3C)c2c1	19793857	IQOFHRBOGRHPEM-UHFFFAOYSA-N	308.337	3.994	0	50	DHAA	
c1ccc(-c2nc(CN3CCN(C4CCCCC4)CC3)c[nH]2)cc1	20999708	XYJRUHLFUOFJKW-UHFFFAOYSA-N	324.472	3.527	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)c1cc(C(F)(F)F)n(C)n1	21806781	SNOQLXDXTMKCHM-UHFFFAOYSA-N	317.698	3.653	0	50	DHAA	
CCc1cc([C@@H](C)Nc2nccc(-c3ccc(C)nc3C)n2)on1	71415576	YXXGURKXAVGEKX-CYBMUJFWSA-N	323.400	3.879	0	50	DHAA	
CN(C[C@@H]1CCN(c2ccccc2)C1)C(=O)C1CCCCC1	77376603	UNCFIZYIAGBASR-INIZCTEOSA-N	300.446	3.552	0	50	DHAA	
COc1ccc2c(C)c(-c3nc(-c4ccc(C)nn4)no3)oc2c1	85533987	RGSDUCBWNFESTH-UHFFFAOYSA-N	322.324	3.565	0	50	DHAA	
CCCOc1ccccc1N1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O	91270665	PNRFQFFADCPFCL-GJZGRUSLSA-N	313.397	3.711	0	50	DHAA	
O=C(CCc1ccoc1)NC1(c2ccc(F)cc2F)CCC1	121405602	CGNFZFAWGJGPNR-UHFFFAOYSA-N	305.324	3.686	0	50	DHAA	
Cn1c(=O)n(Cc2cc(Cl)ccc2Cl)c2ccccc21	135118548	SKJXUBVFOOQRJC-UHFFFAOYSA-N	307.180	3.695	0	50	DHAA	
C[C@H]1CSC(S[C@H]2CCCN(c3ccccc3F)C2=O)=N1	155563828	ZRQVLLCSFPZSGK-GWCFXTLKSA-N	324.446	3.546	0	50	DHAA	
C[C@@H](O)CN(Cc1c[nH]c(-c2ccccc2)n1)C1CCCCC1	179380972	AUUQGDNYBWHKMJ-OAHLLOKOSA-N	313.445	3.592	0	50	DHAA	
COc1cccc([C@H]2CCCCN2Cc2cccc3nonc23)c1	216370229	LBHSMMVQDAVCNK-GOSISDBHSA-N	323.396	3.959	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC[C@@H]2Cc3ccccc3O2)cc1	252509062	YBWJNEJLSGFBHG-SFHVURJKSA-N	324.424	3.584	0	50	DHAA	
CC(C)(C)c1cnc(CNc2cccc3c2OCC[C@H]3O)s1	253427420	MKIZGDNTCTWYTQ-CYBMUJFWSA-N	318.442	3.869	0	50	DHAA	
C[C@]12C=C[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	257345895	MQKCILYFKAJWDB-YBRIYBKASA-N	302.458	3.837	0	50	DHAA	
O[C@H](c1ccccc1)C1(CNc2ccnc3ccncc23)CC1	269909317	VFZGPUXNHPBQLY-GOSISDBHSA-N	305.381	3.556	0	50	DHAA	
Cc1nc2c(C(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)cccc2o1	348169010	OAFFRHXQJXBMMW-LSDHHAIUSA-N	310.328	3.561	0	50	DHAA	
Cn1cc(NC(=O)N2CCC3(CCCC3)C2)c(-c2ccccc2)n1	371563439	XTFIQUJMDSETMN-UHFFFAOYSA-N	324.428	3.885	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc3c(n2)CCC3)cc1)N1CCOCC1	426602508	NNTBEMPHNMHAAG-HNNXBMFYSA-N	308.425	3.631	0	50	DHAA	
O=C(NCC1CCCC1)c1cncc(-c2ccc3c(c2)CCO3)c1	431641750	ZIHRNIPSRDREGO-UHFFFAOYSA-N	322.408	3.604	0	50	DHAA	
Cc1ccncc1CCNC(=O)N1CCC2(CCCCC2)CC1	661588514	NHOSRQYEWFZRRH-UHFFFAOYSA-N	315.461	3.688	0	50	DHAA	
CCc1cc(Cl)cnc1NC(=O)Cc1ccc(OC)cc1C	906080453	SKRCZKQJZBIQOV-UHFFFAOYSA-N	318.804	3.796	0	50	DHAA	
CCCC[C@H](c1cccnc1)N(C)C(=O)c1csc(NC)n1	1506421086	UQTSZGLOODAQPB-CQSZACIVSA-N	318.446	3.583	0	50	DHAA	
Cc1ccc(-c2nccn2CC[C@H]2CCCOC2)c(F)c1F	1857670809	CRGPXTWZDVFNOH-CYBMUJFWSA-N	306.356	3.953	0	50	DHAA	
Cc1cnc(Cn2ccnc2-c2c(C)ccc3ncccc23)cn1	1857691881	ZWKDVPOMCUIFDY-UHFFFAOYSA-N	315.380	3.553	0	50	DHAA	
C[C@@H](Nc1ccc(-c2cn3c(n2)CCCC3)cc1)c1cnc[nH]1	1875285775	YQXOGTUOVRIYTE-CYBMUJFWSA-N	307.401	3.783	0	50	DHAA	
C[C@@H](NC(=O)C[C@@H]1OCC[C@H]1C)c1ccc(C(F)(F)F)cc1	1875293392	OGPPKKOVPHEWKX-GYSYKLTISA-N	315.335	3.698	0	50	DHAA	
C[C@@H](N)c1ccc(C(=O)NCC[C@H]2CCc3ccccc32)cc1	2325796031	NBWBESMPWPDVFU-RHSMWYFYSA-N	308.425	3.556	0	50	DHAA	
Cc1cncnc1/C=C/c1ccccc1-n1nnc2ccccc21	2325854748	SMJBDBQKMXOOIC-ZHACJKMWSA-N	313.364	3.689	0	50	DHAA	
C[C@@H](CN=c1[nH]ccc2cnccc12)Oc1ccc(Cl)cc1	2325854949	AWUHMNHAGIQTIP-LBPRGKRZSA-N	313.788	3.585	0	50	DHAA	
C[C@H]1Cc2cc(-c3cccc(OCCn4ccnc4)c3)ccc2O1	2325855143	JUFWICOIRBEMAF-HNNXBMFYSA-N	320.392	3.953	0	50	DHAA	
CN1c2ccccc2[C@](O)(C(F)(F)F)[C@H]1CCc1ccccc1	169552	ISPQSQMCJJXWFH-IAGOWNOFSA-N	321.342	3.888	0	50	DHAA	
Cc1c(C(=O)O)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2	250154	FEJAFLYSXGIPNW-JTQLQIEISA-N	303.745	3.587	0	50	DHAA	
CCOC(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1	1431485	SXJGDDBUDGNAEH-UHFFFAOYSA-N	302.305	3.646	0	50	DHAA	
O=S(=O)(Cc1ccccc1)C(Cl)(Cl)c1ccccc1	1702003	MTTPKLOSMYAEAE-UHFFFAOYSA-N	315.221	3.890	0	50	DHAA	
O=C(Nc1ccc(Cl)cn1)c1cc(-c2cccs2)on1	2802288	NNXYLYYEMGKHMG-UHFFFAOYSA-N	305.746	3.704	0	50	DHAA	
CCCCCNC(=O)c1ccccc1C(=O)NCCCCC	3105954	MKSMAPBIUGFPAC-UHFFFAOYSA-N	304.434	3.527	0	50	DHAA	
Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	3815034	IZQHULBHKPGOAP-UHFFFAOYSA-N	315.174	3.718	0	50	DHAA	in-vivo
COc1ccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@H]3C)no2)cc1	3907814	VSOZOGZIIHRAFA-BETUJISGSA-N	314.385	3.753	0	50	DHAA	
Fc1ccc(-c2nnn(Cc3ccc(Cl)cc3Cl)n2)cc1	5036847	KLNQYUIEJFYZAQ-UHFFFAOYSA-N	323.158	3.834	0	50	DHAA	
Cc1cc(C)nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n1	5680695	ZGROCSCHBNPHLK-UHFFFAOYSA-N	310.279	3.756	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccnc1-c1nc2ccccc2s1	6662396	RCUGGRSIKFPWOR-LLVKDONJSA-N	311.410	3.887	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(F)cc1	6825620	JGZFGWRMQWARBO-UHFFFAOYSA-N	324.402	3.791	0	50	DHAA	
CN(Cc1nc(CC2CC2)no1)CC12CC3CC(CC(C3)C1)C2	13593389	RKTSKYHTIBDQQX-UHFFFAOYSA-N	315.461	3.670	0	50	DHAA	
CCc1ccc(C(=O)Nc2ccc(Br)cn2)s1	13746820	BJSGIALPONMVLA-UHFFFAOYSA-N	311.204	3.720	0	50	DHAA	
CCc1c(O)nc(S[C@H](C)CC)n(C2CCCCC2)c1=O	13957328	FTPNSDWBKKKEMJ-LLVKDONJSA-N	310.463	3.907	0	50	DHAA	
CCCc1cc(=O)n2nc(C)c(-c3ccc(Cl)cc3)c2[nH]1	17058941	PPACHXJPCSORHE-UHFFFAOYSA-N	301.777	3.604	0	50	DHAA	
Clc1ccccc1CN1CCN(Cc2ccccc2)CC1	19537266	WTZJIGQVLLLBAZ-UHFFFAOYSA-N	300.833	3.658	0	50	DHAA	
Cc1ccc2cc3c(nc2c1)N(c1ccc(C(=O)O)cc1)CC3	19881085	SVUXUIKKMDLXDW-UHFFFAOYSA-N	304.349	3.936	0	50	DHAA	
Cc1nc2ccc(C(=O)N3CC[C@@H]3c3ccccc3)cc2nc1C	45854059	IGBQGAUXUQKDGI-LJQANCHMSA-N	317.392	3.834	0	50	DHAA	
CCOC(=O)[C@@H]1CCCCN1Cc1c(Cl)cccc1Cl	55292043	KQTNSJDZBPITBI-AWEZNQCLSA-N	316.228	3.911	0	50	DHAA	
COc1ccc(OCCN[C@@H](C)c2cc(F)cc(F)c2)cc1	65406187	SNWZUKCZFWUISY-LBPRGKRZSA-N	307.340	3.703	0	50	DHAA	
Cc1cccc(C(=O)N(C)Cc2ccccc2C(F)(F)F)n1	67514692	BCJCOLLPCWVTNA-UHFFFAOYSA-N	308.303	3.681	0	50	DHAA	
COc1cccc(-c2nccn2-c2cccc(C(C)=O)c2)c1OC	72162522	QQCCFVVMOZQDPI-UHFFFAOYSA-N	322.364	3.759	0	50	DHAA	
Fc1cccc(Cl)c1CNc1nccc(-c2ccccn2)n1	96153123	HRBCMEHFJBTSKM-UHFFFAOYSA-N	314.751	3.943	0	50	DHAA	
CC[C@H](C)c1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100799290	JYMVMKPGYLWTLT-NTLKJNNPSA-N	313.397	3.662	0	50	DHAA	
Cc1ccc([C@@H](C)N(C)C(=O)NC2Cc3ccccc3C2)cc1	186696573	HIENCBRTGCKJMJ-OAHLLOKOSA-N	308.425	3.865	0	50	DHAA	
COc1ccccc1-c1noc([C@H](C)N2[C@@H](C)CC[C@@H]2C)n1	191157439	CMZACAIKCXPTHJ-AVGNSLFASA-N	301.390	3.679	0	50	DHAA	
CCCn1ncc(CN2CCCC[C@@H]2c2nccs2)c1C	214978225	ALWAEZNXLYXBNU-OAHLLOKOSA-N	304.463	3.785	0	50	DHAA	
O=C1CCCc2occ(C(=O)N3CCC4(CCCCC4)C3)c21	294922463	KNJAAQMDHAUTOX-UHFFFAOYSA-N	301.386	3.595	0	50	DHAA	
Cc1nc([C@@H]2CCCCN2C(=O)C[C@@H](C)C2CCCCC2)n[nH]1	328753089	SCKNPFJRMOTORU-CJNGLKHVSA-N	318.465	3.773	0	50	DHAA	
C[C@@H]1C[C@@H](C)[C@H](C(=O)Nc2nc3c(Cl)cccc3s2)O1	407957844	NBNPUJAXCCATDQ-DNSOKLHBSA-N	310.806	3.702	0	50	DHAA	
COC1(c2noc(-c3cc(-c4ccccc4)ccn3)n2)CCC1	904028387	CELUTCAROYRAIO-UHFFFAOYSA-N	307.353	3.824	0	50	DHAA	
FC(F)(c1nc(-c2ccc(Cl)s2)no1)C1CCNCC1	904691521	XFVHEGXKWHMWJO-UHFFFAOYSA-N	319.764	3.543	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)c1cccc2c1CCCC2	1124194549	ZCLVSELPJPOWFM-UHFFFAOYSA-N	309.365	3.604	0	50	DHAA	
CCc1noc(NC(=O)c2ccc3sc(C)nc3c2)c1C	1529190728	NGKHJZLNJAFLSE-UHFFFAOYSA-N	301.371	3.716	0	50	DHAA	
Cc1ccc2c(CC(=O)N3CCC[C@H]3c3ccon3)coc2c1C	1615615363	PMRNNGLQJOZGIH-KRWDZBQOSA-N	324.380	3.944	0	50	DHAA	
CCCCCC(=O)NC(=S)Nc1cc(Cl)ccc1OC	1615892357	OJZVHHCNIJQGQY-UHFFFAOYSA-N	314.838	3.742	0	50	DHAA	
Cc1cc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)ccc1F	1704299320	QHOXQKSFIMZIKH-USTZCAOPSA-N	304.453	3.685	0	50	DHAA	
Cc1cc(NC(=O)NCC2[C@@H]3CC[C@@H]23)ccc1-c1ccncc1	1875296279	NRMMSYFSOZVFAA-IAGOWNOFSA-N	307.397	3.835	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)C[C@H](C)C3CC3)[C@@H]2C)cc1F	1875298071	NPLAFAISHWHOER-WOSRLPQWSA-N	319.420	3.975	0	50	DHAA	
CCCN(C)c1ccccc1NC(=O)c1cc[nH]c2nccc1-2	1875349991	WGLUACVVDVSKGF-UHFFFAOYSA-N	308.385	3.613	0	50	DHAA	
C=CC(=O)N(Cc1ccnn1CC1CC1)C1CCCCCC1	1875381839	JALAQXAWBWZYBN-UHFFFAOYSA-N	301.434	3.531	0	50	DHAA	
Cc1ccn2c(-c3cccc(CN4CCC[C@H]4C)c3)nnc2c1	2325858834	CFPIEVSVOYDUSY-OAHLLOKOSA-N	306.413	3.689	0	50	DHAA	
COc1cc(C(=O)Nc2cccc(Cl)c2)cc(OC)c1OC	64363	HYTNCYPJELZPON-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cc(Cl)ccc2Cl)C[C@@H](C)O1	397266	FQBNCZFHMJMLHD-DTORHVGOSA-N	303.189	3.635	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1	458201	LFXGPPIZEKIHDB-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
Cc1nn(C)c(C)c1NC(=S)Nc1ccc(F)c(Cl)c1	611289	LXIDCIQRELFJDV-UHFFFAOYSA-N	312.801	3.638	0	50	DHAA	
CCN(CC)CCOC(=O)Nc1c(Cl)cccc1Cl	1590765	FIMYZQJHMZSAJX-UHFFFAOYSA-N	305.205	3.884	0	50	DHAA	
COc1ccc(NC(=O)Oc2ccc3c(c2)CCC3)cc1OC	2877674	ORXNKXICVLUUHB-UHFFFAOYSA-N	313.353	3.803	0	50	DHAA	
CCCC[C@@H](CC)CNC(=O)C(=O)Nc1cccc(Cl)c1	2993775	BIBLMXVPZLOOGF-GFCCVEGCSA-N	310.825	3.611	0	50	DHAA	
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1)N(C)C3=O	4866831	DPZJEOYBBAJEAY-KRWDZBQOSA-N	319.360	3.585	0	50	DHAA	
CCOC(=O)c1c(C)nsc1NC(=O)c1csc(C)c1C	6725568	YBVLNTMIPJFYDN-UHFFFAOYSA-N	324.427	3.559	0	50	DHAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1cccs1	10155779	GLECLMKNXBEOMW-LBPRGKRZSA-N	303.383	3.558	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1	12138339	DUUIOCBYDVUPHI-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
O=C(Nc1ccccc1)Nc1cccc(C(=O)N2CCCCC2)c1	14567872	OWXHRSGENSYVNU-UHFFFAOYSA-N	323.396	3.957	0	50	DHAA	
Cc1cc(NC(=O)c2ccc(F)cc2)nn1Cc1ccccc1	17031930	GQQAFNHAVDUQRF-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
Clc1ccc(-c2nc3c(cnn3Cc3ccncc3)[nH]2)s1	20211772	COTKXQDQJGCPFI-UHFFFAOYSA-N	315.789	3.585	0	50	DHAA	
CCCCN1C(=O)CC[C@@H]2CN(Cc3ccccc3C)CC[C@@H]21	20293543	XUTOANPQKLQELI-MOPGFXCFSA-N	314.473	3.608	0	50	DHAA	
Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1	40216998	ANIKSYKTPVDOGZ-UHFFFAOYSA-N	300.793	3.733	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1ccccc1C(F)(F)F	55292369	SDGAIUPMSLQTSF-UHFFFAOYSA-N	309.331	3.700	0	50	DHAA	
CC(=O)NCCC1=CCCN(CCc2cccc3ccccc23)C1	65528649	IMJQGLRBHIAAKZ-UHFFFAOYSA-N	322.452	3.541	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)Nc3ccc(F)cc3)cc2)nn1	77134127	WGERCLFRXNUWEZ-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
Oc1ccc(-c2nccn2C[C@H](O)c2ccccc2)cc1Cl	82096794	QCSXBPDVQUVYAV-INIZCTEOSA-N	314.772	3.643	0	50	DHAA	
CCCCc1nc(CN(C)Cc2cc(-c3ccccc3)n[nH]2)c[nH]1	97698671	IUUSFNOVCKRGFQ-UHFFFAOYSA-N	323.444	3.774	0	50	DHAA	
COc1ccc(-c2noc(/C=C/c3cccs3)n2)cc1OC	109464278	IJVDJEXEZBHZSC-SOFGYWHQSA-N	314.366	3.986	0	50	DHAA	
Cc1ncsc1-c1nc(CNc2cccc(Cl)c2F)no1	132936225	XEZFOKFDWVRBDX-UHFFFAOYSA-N	324.768	3.906	0	50	DHAA	
COC[C@@H](NCc1c(-c2ccccc2)nc2ccccn12)C1CC1	136674449	IATPITBBNXJVHA-QGZVFWFLSA-N	321.424	3.516	0	50	DHAA	
Cc1nc(C[S@](=O)Cc2c(F)cccc2Cl)oc1C	170593973	VOSRTKHVJWGDBC-LJQANCHMSA-N	301.770	3.533	0	50	DHAA	
Cc1csc2c(N3CC[C@H](Nc4ccccc4)C3)ncnc12	189978597	DGNCYISTUNQLRZ-AWEZNQCLSA-N	310.426	3.691	0	50	DHAA	
Cn1ccc2cccc(NC(=O)Cc3noc4ccccc34)c21	191584264	BGVUECVFSCTPSS-UHFFFAOYSA-N	305.337	3.501	0	50	DHAA	
CCc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3CC=C(C)C)nc1	216974501	QQTMNMZFLDCLGR-QUCCMNQESA-N	313.489	3.506	0	50	DHAA	
Cc1cccc(OC[C@@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1	239274662	ANHCGXPONAGNRS-UWVAXJGDSA-N	317.473	3.635	0	50	DHAA	
c1ccc(CCN(Cc2ccccn2)C[C@H]2CCCOC2)cc1	244708016	KLZGOAVWWPCUCV-LJQANCHMSA-N	310.441	3.553	0	50	DHAA	
C[C@H](CNC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1nc2ccccc2s1	252517147	AYCPUHXIVGSFEQ-FJJYHAOUSA-N	300.427	3.562	0	50	DHAA	
O=C(N[C@@H]1CCCc2c[nH]nc21)c1cc2c(s1)CCCCC2	330157199	PGRKHFAREMTFBO-CYBMUJFWSA-N	315.442	3.548	0	50	DHAA	
O=C(COc1ccsc1)N(C1CC1)[C@@H]1CCc2ccccc21	337439543	LQLKVPCQWNXTMZ-QGZVFWFLSA-N	313.422	3.805	0	50	DHAA	
CCCCN(C(=O)c1ccc2nn[nH]c2c1)[C@H]1CCC[C@@H](C)C1	647419985	WENHVNLQBGGJAN-HIFRSBDPSA-N	314.433	3.779	0	50	DHAA	
Cc1ccc2oc(C(=O)Nc3cccc4cnccc34)cc2n1	729517628	WGZZGPOAGRFUOP-UHFFFAOYSA-N	303.321	3.937	0	50	DHAA	
Cn1ncc2c(-c3ccc(CN4CCCCC4)cc3)ccnc21	1875309355	KXJHHSXZIQTHGD-UHFFFAOYSA-N	306.413	3.621	0	50	DHAA	
C[C@H](SC[C@@H]1[C@@H](C)C1(F)F)c1ccc(S(C)(=O)=O)cc1	2325772751	ZCZIDCLJJRXYRP-GBIKHYSHSA-N	320.426	3.786	0	50	DHAA	
CCC1=NO[C@H](CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)C1	2325865216	SJGZBHJXDWUULX-UGSOOPFHSA-N	314.429	3.688	0	50	DHAA	
Cc1ccc(OC(=O)COc2ccc(Br)cc2)cc1	136485	KVXHTIZBTHZAAL-UHFFFAOYSA-N	321.170	3.742	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	473946	JZQKYUNYOHUMKJ-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
COC(=O)c1ccc(NC(=O)/C=C/c2cccc(Cl)c2)cc1	474818	QPSLBLRMIGZAFX-BJMVGYQFSA-N	315.756	3.779	0	50	DHAA	
Cc1occc1C(=O)Nc1c(F)cc(F)cc1Br	1055001	MNDSOPUOAYGPGZ-UHFFFAOYSA-N	316.101	3.881	0	50	DHAA	
O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2ccco2)c1	1204069	JJHSMQQOTRQFAO-UHFFFAOYSA-N	320.348	3.713	0	50	DHAA	
c1cnc(SCCCCOc2ccc3c(c2)CCC3)nc1	2845071	HRCVGLOOQHMLJZ-UHFFFAOYSA-N	300.427	3.917	0	50	DHAA	
O=Cc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1	2869327	NIPGCGRYZHTRCC-UHFFFAOYSA-N	323.270	3.535	0	50	DHAA	
CCCC[C@@H](CC)CNC(=O)C(=O)Nc1cccc(Cl)c1C	2992942	JTLQQQHBFYWQSG-CYBMUJFWSA-N	324.852	3.920	0	50	DHAA	
O=C(COc1ccccc1)NCCC12CC3CC(CC(C3)C1)C2	4844944	ATYVPNBXCFZUTP-UHFFFAOYSA-N	313.441	3.788	0	50	DHAA	
Fc1ccc2c(c1)c1nnc(S)nc1n2CCc1ccccc1	5927382	XDKAFOFWCMCHSJ-UHFFFAOYSA-N	324.384	3.650	0	50	DHAA	
COc1cccc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c1	12781244	RMGJNFWOUCJDHF-UHFFFAOYSA-N	323.352	3.670	0	50	DHAA	
CN(CCc1ccccn1)Cc1cccc(Br)c1	19607066	MQHGIIIDPSFOPG-UHFFFAOYSA-N	305.219	3.519	0	50	DHAA	
COC(=O)c1cc(Cl)c2c(F)ccc(Br)c2n1	38537280	YMMWGEUTLGBMQW-UHFFFAOYSA-N	318.529	3.576	0	50	DHAA	in-vitro
COc1ccc(CN(C)[C@H](C)c2c(C)nn(C)c2C)c(C)c1C	65374951	UQFFHGOVWIKXLZ-OAHLLOKOSA-N	315.461	3.855	0	50	DHAA	
CC(=O)N[C@H](c1ccc(Br)cc1)c1cccc(F)c1	85477129	LJEBZIVNLTYBSP-OAHLLOKOSA-N	322.177	3.814	0	50	DHAA	
CCCCS(=O)(=O)c1cccc(NC(=O)OC(C)(C)C)c1	85477146	AHKLAJXPQJZMLD-UHFFFAOYSA-N	313.419	3.607	0	50	DHAA	in-vitro
C[C@@H](Oc1ccc2ccccc2c1)c1nc(-c2cccnn2)no1	91526236	OVHIRRWQNCEDSP-GFCCVEGCSA-N	318.336	3.820	0	50	DHAA	
CC[C@H]1Cc2ccccc2CN1C(=O)Cc1ccc(C)c(O)c1	186036695	LGCVCNTXNRYIBQ-SFHVURJKSA-N	309.409	3.607	0	50	DHAA	
Fc1ccc2c(c1)[C@@H](Sc1nc3ncncc3[nH]1)CCC2	186758363	FOBZCKOUKSHAFV-ZDUSSCGKSA-N	300.362	3.662	0	50	DHAA	
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc2c1CCC2	194325019	XGDZDBRNVCRKNW-UHFFFAOYSA-N	320.392	3.554	0	50	DHAA	
C[C@@H](c1ccccc1)N(C)C(=O)CCc1ccc(C(=O)O)cc1	237593784	KFILZBCTRHZDCP-AWEZNQCLSA-N	311.381	3.537	0	50	DHAA	
O=C(NCc1ccc(O)cc1)c1cc(Oc2ccccc2)ccn1	342674713	SMQFBBBUTQKUHA-UHFFFAOYSA-N	320.348	3.510	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)c2ccccc2-n2cccn2)c(C)o1	370450925	QMEOSNWWXLHYHA-ZDUSSCGKSA-N	309.369	3.573	0	50	DHAA	
Cc1cncc(CNC2CCN([C@@H](C)Cc3ccccc3)CC2)c1	449199869	AVPYZHUSPIUHCQ-SFHVURJKSA-N	323.484	3.575	0	50	DHAA	
Fc1ccc(F)c(CC2CCN(Cc3ccccn3)CC2)c1	449731503	WAQGBCBZXRKJLC-UHFFFAOYSA-N	302.368	3.815	0	50	DHAA	
CCn1nc(C)c([C@H](C)NCc2ccnn2-c2ccccc2)c1C	1506397161	OSAGOCZAABUNLX-AWEZNQCLSA-N	323.444	3.556	0	50	DHAA	
OC[C@H](c1ccc(F)cc1)n1ccnc1-c1cccc(F)c1F	1857731042	IPDQUUSMROWFOU-OAHLLOKOSA-N	318.298	3.549	0	50	DHAA	
O=C(c1ccn2ccsc12)N1CC2(CCC2)[C@H]1c1cccnc1	1875294482	TWJHAFLWCYLIHI-OAHLLOKOSA-N	323.421	3.763	0	50	DHAA	
Cc1ccc(-c2ccccc2)cc1C(=O)NC[C@H]1C[C@]12CCOC2	1875307761	UNXQTAMVIOBRGJ-NQIIRXRSSA-N	321.420	3.818	0	50	DHAA	
O=C1COCc2c(cccc2-c2cccc(C(F)F)c2F)N1	1875325092	QTWAJTLESZMCSQ-UHFFFAOYSA-N	307.271	3.899	0	50	DHAA	
CCC[C@H](NC(=O)c1csc(CC(C)C)n1)C(F)(F)F	1875357198	WSVNXJXNWJQKSR-JTQLQIEISA-N	308.369	3.802	0	50	DHAA	
Cc1ccncc1-n1cc(COc2ccc(C(C)(C)C)cc2)nn1	2325854681	QBZBZHZMGYBBKY-UHFFFAOYSA-N	322.412	3.847	0	50	DHAA	
C[C@]1(Cc2cccc(-c3cnn(-c4ccncc4)c3)c2)CCCN1	2325857738	NCILFRSDMWVDAX-HXUWFJFHSA-N	318.424	3.619	0	50	DHAA	
O=c1oc(-c2cccc(Br)c2)nc2ccccc12	70190	PLJJOOVEIBZBDF-UHFFFAOYSA-N	302.127	3.618	0	50	DHAA	
Cc1nn(C(=O)c2ccc(Cl)cc2)c(N)c1-c1ccccc1	107980	DGNSRXGRCLTMNK-UHFFFAOYSA-N	311.772	3.783	0	50	DHAA	
Cc1cc(C)c(C(=O)CSc2nc(C)cc(C)n2)c(C)c1	152198	QALUXLIDLWBAGV-UHFFFAOYSA-N	300.427	3.994	0	50	DHAA	
COc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1OC	313250	UXIXVNMARWQRED-UHFFFAOYSA-N	311.385	3.671	0	50	DHAA	in-vitro
CC(C)n1c([C@H](O)c2nc3ccccc3n2C)nc2ccccc21	372893	QAPIESRXTPIKFZ-QGZVFWFLSA-N	320.396	3.586	0	50	DHAA	
O=C1CN=C(c2ccccc2)c2oc3ccc(Cl)cc3c2N1	380817	FSFWVZOYALOSMA-UHFFFAOYSA-N	310.740	3.876	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](OC)c2ccccc2)cc1Cl	453512	YWKLPSRAQGDBEA-HNNXBMFYSA-N	305.761	3.675	0	50	DHAA	
CCCCCC(=O)Nc1ccc(NC(=O)C(C)C)c(OC)c1	1857926	HINSXSJVVBPUIB-UHFFFAOYSA-N	306.406	3.809	0	50	DHAA	
Clc1cc(I)ccc1Br	2541388	GAQKEAQMVDKCAF-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
CCCCOc1ccc(C(=O)NCc2ccccc2OC)cc1	2881500	PWNZTOZFHPZPFY-UHFFFAOYSA-N	313.397	3.804	0	50	DHAA	
Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12	3303546	ASRADZLDBODOMW-UHFFFAOYSA-N	315.423	3.731	0	50	DHAA	
CCC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1	4740607	FFZNHDIDJVTXRB-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
Cc1ccccc1CN1CCC[C@H](C(=O)N2CCCCCC2)C1	4745136	XSZADWPKCACZTJ-IBGZPJMESA-N	314.473	3.610	0	50	DHAA	
C[C@H]1CCc2c(sc3nc(-c4cccs4)[nH]c(=O)c23)C1	5093168	NFUCLQCLNTZORC-QMMMGPOBSA-N	302.424	3.838	0	50	DHAA	
CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)NC2CC2)C1	5916754	UBOLKCLLCGIVCA-SNVBAGLBSA-N	306.475	3.764	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1	6730395	XDMDESGUHBKKJZ-UHFFFAOYSA-N	321.852	3.822	0	50	DHAA	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccon1	12380954	GZNQWFRYQKZQBC-ZDUSSCGKSA-N	308.337	3.748	0	50	DHAA	
C[C@H]1CN(C(=S)c2ccc(Cl)c(Cl)c2)C[C@@H](C)O1	13547398	JOHVJCAYCCJMGW-DTORHVGOSA-N	304.242	3.778	0	50	DHAA	
Cc1csc(-c2c[nH]c([C@H]3CC(=O)N(C4CCCC4)C3)n2)c1	23380416	KBVLAOCLNGTKBG-LBPRGKRZSA-N	315.442	3.705	0	50	DHAA	
O=C(NC1CCCCCCC1)c1ccc(Cn2ccnc2)cc1	30944116	DJPAHVPZRRQMCZ-UHFFFAOYSA-N	311.429	3.774	0	50	DHAA	
Cc1nn(C)cc1-c1ccnc(NCc2ccc(Cl)s2)n1	48130334	SNQZOEJJZJRWBM-UHFFFAOYSA-N	319.821	3.513	0	50	DHAA	
Cc1cccc2cc(CN3CC[C@@H](c4ccccc4)C3)c(=O)[nH]c12	67871851	OAZIFCCZBWXUEW-GOSISDBHSA-N	318.420	3.826	0	50	DHAA	
c1ccc([C@H]2CCCN2Cc2cnc(-c3cccs3)nc2)nc1	72166424	KYRDNRWGBKRYON-MRXNPFEDSA-N	322.437	3.937	0	50	DHAA	
Cc1cc2cccc(C(=O)N3CCCC[C@@H]3CCN(C)C)c2o1	72473626	OYGQVBRSJFTOMS-MRXNPFEDSA-N	314.429	3.688	0	50	DHAA	
CC[C@H](NC(=O)Nc1cccc2c1CCCC2)c1ccnn1C	95525613	UONQFARMVQLRCN-HNNXBMFYSA-N	312.417	3.572	0	50	DHAA	
CCCCN(C(=O)c1cnc(-c2cnn(C)c2)s1)[C@H](C)CC	112168794	DXVFFFFGYKMFPW-GFCCVEGCSA-N	320.462	3.584	0	50	DHAA	
Cc1nc(C)c(C(=O)OCc2ccc(Oc3cccnc3)cc2)o1	170594798	XDEDSMGXEZVRGK-UHFFFAOYSA-N	324.336	3.836	0	50	DHAA	
C[C@H](Nc1ccc2c(c1)CCC(=O)N2)c1nc2ccccc2o1	182427128	XHAZHVSKTIJIDD-NSHDSACASA-N	307.353	3.886	0	50	DHAA	
C[C@H](Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)cc1)C(=O)O	191413220	BLPBENWVMXNFCX-GFCCVEGCSA-N	322.364	3.683	0	50	DHAA	
Cc1cc(C(=O)N2CCC(c3ccncc3)CC2)c(C)n1C1CC1	192281233	DQQIOLHGCRKJIQ-UHFFFAOYSA-N	323.440	3.855	0	50	DHAA	
CC[C@H](NC(=O)c1ccccc1OC(F)F)c1ccc(C)cn1	222525329	GBUNNQKDEYAHOP-ZDUSSCGKSA-N	320.339	3.873	0	50	DHAA	
Fc1c(Br)ccc2sc(Br)nc12	238554235	LSYHSGURCDEIDB-UHFFFAOYSA-N	310.973	3.960	0	50	DHAA	
C1C[C@]2(CO1)[C@H]1[C@@H]3CC[C@H]4[C@@H]5[C@H]6CC[C@@H]7[C@H]6[C@H]6[C@@H]5[C@@H]([C@H]43)[C@@H]1[C@@H]6[C@@H]72	253596400	QUHROFCTPBXVCA-WFNKJJKWSA-N	308.465	3.689	0	50	DHAA	
O=C(CCNc1ccnc2cc(Cl)ccc12)N1CCCCC1	301105996	SOEDUXKRDRLWHN-UHFFFAOYSA-N	317.820	3.703	0	50	DHAA	
O=C(NC1CCC2(CCCCC2)CC1)[C@H]1CCc2n[nH]cc2C1	365290362	DCFDIBYHDCGBAJ-AWEZNQCLSA-N	315.461	3.524	0	50	DHAA	
CC(C)=CCC[C@@H](C)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	821236166	RFDBGIKGUAFBGS-KURKYZTESA-N	314.473	3.650	0	50	DHAA	
c1ccc2c(c1)CCO[C@@H]2CNC1CCC2(CC1)CSC2	1615605315	AMEUGDYJHCBWRF-QGZVFWFLSA-N	303.471	3.566	0	50	DHAA	
CSc1cnc2ccccc2c1N1CC[C@@H](CCCO)C1	2325750668	GYUCBRYQPVCVQV-CYBMUJFWSA-N	302.443	3.556	0	50	DHAA	
CC1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1	292509	HPDVLPKGPWJOJR-KRWDZBQOSA-N	322.452	3.887	0	50	DHAA	
CC[C@H](C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1	300517	DQJODXFZFLJESH-KRWDZBQOSA-N	322.452	3.910	0	50	DHAA	
Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1C	473358	QAYIDJSHBSDJRM-RYUDHWBXSA-N	309.475	3.587	0	50	DHAA	
CCCCOC(=O)CCc1c(C)nn(Cc2ccccc2)c1C	2355484	UFFRUCBUSGLVOW-UHFFFAOYSA-N	314.429	3.824	0	50	DHAA	
CCOC(=O)c1ccc(OCCOc2cccc(C)c2)cc1	2812513	XZZMNQUOMITOAO-UHFFFAOYSA-N	300.354	3.630	0	50	DHAA	
O=C(c1cn(Cc2ccccc2F)c2ncccc12)C(F)(F)F	4050345	DQVXQRIGJKYGJH-UHFFFAOYSA-N	322.261	3.969	0	50	DHAA	
O=C(CSCc1ccccc1)NCCSc1ccccc1	4520377	UCSAUZCJGBBKCA-UHFFFAOYSA-N	317.479	3.828	0	50	DHAA	
OCc1ccccc1OCCCOc1cccc2cccnc12	4842821	QNHUDMNKWJLMFP-UHFFFAOYSA-N	309.365	3.575	0	50	DHAA	
Cc1ccccc1CC(=O)Nc1ccccc1Br	6725812	RNVUMYGOUBZKRL-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
O=C1C[C@@H](c2ccc(F)cc2)c2c(-c3ccccc3)n[nH]c2N1	9013522	LYDHDQVSQMZCRZ-AWEZNQCLSA-N	307.328	3.690	0	50	DHAA	
CC[C@@H]1CCCCN1CCCNC(=O)c1ccccc1Cl	10543009	MKKHVRSSWZNVME-CQSZACIVSA-N	308.853	3.724	0	50	DHAA	
Cc1oc(-c2cc(F)cc(F)c2)nc1CN1C[C@H](C)O[C@H](C)C1	15078510	FXDKXVFXUWHJPK-PHIMTYICSA-N	322.355	3.537	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2cccc3cccnc23)c1	55099281	VEJYADAZWYHQDP-HNNXBMFYSA-N	319.408	3.641	0	50	DHAA	
CC(C)N(C)C(=O)c1cccc(NCc2ccc(F)cc2)c1	55131757	LWJLOGMVWJQFBI-UHFFFAOYSA-N	300.377	3.918	0	50	DHAA	
O=C(CCCc1cccs1)N1CCC(c2ccncc2)CC1	77285735	QUOLSSWDYAGLDV-UHFFFAOYSA-N	314.454	3.872	0	50	DHAA	
Clc1ccc(C2(c3nc([C@H]4CCOC4)no3)CCC2)cc1	84393177	ZDXXZRHNTCUDJQ-NSHDSACASA-N	304.777	3.697	0	50	DHAA	
Oc1cc(CNCCCC[C@@H]2CCCO2)nc2c(F)cccc12	92038308	DKGXZQUCCHFKEC-CQSZACIVSA-N	318.392	3.518	0	50	DHAA	
COC[C@@H]1CCCCN1Cc1cnn(-c2cccc(Cl)c2)c1	97609976	KETZQSJOYPLHRL-KRWDZBQOSA-N	319.836	3.527	0	50	DHAA	
CCCCOc1ccc(C)cc1-c1ncccc1C(=O)N(C)C	97772828	PMWGNNXCSWRCIL-UHFFFAOYSA-N	312.413	3.938	0	50	DHAA	
Fc1ccc(OC2CCN(CCc3cccs3)CC2)cc1	115557203	AFVUQLAESFHJPQ-UHFFFAOYSA-N	305.418	3.973	0	50	DHAA	
O=C(Cc1c[nH]c2ccccc12)NCC1(c2ccccc2F)CC1	126617594	IUCCOXVAFQTXGW-UHFFFAOYSA-N	322.383	3.698	0	50	DHAA	
Oc1ccc(C2CCC(N[C@@H]3CCO[C@H](C4CC4)C3)CC2)cc1	155113067	WRQWNDSBORMSRQ-UNJRMKSESA-N	315.457	3.966	0	50	DHAA	
Cc1ncc(C(=O)N(C)CCCc2ccccc2)c(C(C)C)n1	172102366	RSKNCRIEPXPIDN-UHFFFAOYSA-N	311.429	3.613	0	50	DHAA	
Cc1ccc(-c2cc(CS(=O)(=O)c3ccccc3)on2)cc1	193315119	PEFWQWOVTGIOGD-UHFFFAOYSA-N	313.378	3.624	0	50	DHAA	
CSCc1ccc(C[C@@H]2CC(=O)N(c3ccccc3)C2)nc1	244899977	ZTSYHEGFLXLKOM-OAHLLOKOSA-N	312.438	3.540	0	50	DHAA	
C[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CC[C@H](N)C1)C1CC1	262632046	XCXBACQGNHRYGS-UPJWGTAASA-N	306.837	3.519	0	50	DHAA	
Cc1ocnc1C(=O)NCC1(c2cccc(F)c2F)CCCC1	276994206	CKZOQTYPLQUQIW-UHFFFAOYSA-N	320.339	3.503	0	50	DHAA	
CCOc1ccccc1[C@@H](CC)Nc1cc(Cl)nc(N)n1	301141734	IPDFGFWIWNCPQC-LLVKDONJSA-N	306.797	3.674	0	50	DHAA	
CC(C)[C@]1(C)C[C@H]1NC(=O)Nc1ncc(C2CCOCC2)s1	333897125	RTDJNBSKAAKKTH-CJNGLKHVSA-N	323.462	3.593	0	50	DHAA	
CCc1cnccc1CNC(=O)N1CCC2(CCCC2)CC1	354003585	PQQCOCUEFUTRCK-UHFFFAOYSA-N	301.434	3.510	0	50	DHAA	
O[C@@H]1CCCC[C@H]1N1CCC(c2cccc3cnccc23)CC1	366828925	PLIKCPHTQFNTBE-WOJBJXKFSA-N	310.441	3.718	0	50	DHAA	
Cc1c(Cl)c(CN[C@@](C)(Cc2ccccc2)C2CC2)nn1C	421386220	RPCGTGDDAWSYEZ-SFHVURJKSA-N	317.864	3.883	0	50	DHAA	
O=C(C[C@@]12CCCC[C@@H]1C2(F)F)N=c1cc[nH]c2ccccc12	622781046	DKAMLFIIJHJRLG-RDJZCZTQSA-N	316.351	3.811	0	50	DHAA	
C[C@@H](NC(=O)Cc1nc2ccc(Cl)cc2[nH]1)C1=CCCCC1	827856033	FLXNRCXHJOIKHK-LLVKDONJSA-N	317.820	3.764	0	50	DHAA	
Cc1ccc([C@@H]2CCCCN2C(=O)NCc2nocc2C)cc1	1627421368	UAKNRMMEOSLGNP-KRWDZBQOSA-N	313.401	3.728	0	50	DHAA	
Cc1cccc(NS(=O)(=O)c2cccc([C@H]3CC3(F)F)c2)c1	1875290865	FZRNDUHJXFILCW-OAHLLOKOSA-N	323.364	3.918	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2ccc(Cl)cc2C)c1	451852	QHZPGBUXDVCKIY-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CC(=O)Nc1ccc(-c2csc(NCc3ccco3)n2)cc1	612737	XAXBENLNYDCWPE-UHFFFAOYSA-N	313.382	3.974	0	50	DHAA	
COc1ccc([C@@H]2CC(=O)Nc3c2ccc(C)c3C)cc1OC	4520704	XURIHHUFMKIFGO-HNNXBMFYSA-N	311.381	3.795	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)CCc2ccc(C)s2)cc1	4540261	XTDSEKKLEMHUIS-UHFFFAOYSA-N	302.399	3.586	0	50	DHAA	
C[C@H](O)c1ccc(-c2ccc(CNCc3cccnc3)o2)cc1	7276904	AUHOPPRNXFYVDO-AWEZNQCLSA-N	308.381	3.685	0	50	DHAA	
CC[C@H](C)NC(=O)c1cccc(NC(=O)Nc2ccccc2)c1	12138619	CPISWIJYXDUXFK-ZDUSSCGKSA-N	311.385	3.859	0	50	DHAA	
CCCN1CCC[C@@](CCOc2ccccc2)(C(=O)OCC)C1	12206015	OSKJUIBQMJUSFB-IBGZPJMESA-N	319.445	3.511	0	50	DHAA	
CC(C)c1c(C(=O)N(C)c2ccccc2)nnn1-c1ccccc1	16651951	DPLJGTMNHYSGFZ-UHFFFAOYSA-N	320.396	3.667	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H](CO)C1	67846767	QFERDGHSMKEFKW-ZDUSSCGKSA-N	320.820	3.508	0	50	DHAA	
COc1cccc([C@@H]2CCN2C(=O)c2ccc3ncsc3c2)c1	97272560	BCKLAIFHKVQETI-INIZCTEOSA-N	324.405	3.892	0	50	DHAA	
O=C(c1ccncc1F)N(Cc1ccsc1)c1cccnc1	193506581	FNTKJIJGTSSTSO-UHFFFAOYSA-N	313.357	3.524	0	50	DHAA	
O=C(c1ccncc1)N1CCC[C@@H](c2ccc(Cl)cc2)C1	223095790	KGFRHDVRSYDKKB-OAHLLOKOSA-N	300.789	3.755	0	50	DHAA	
CC(C)c1nccc(CN2CCc3c([nH]c4ccccc34)C2)n1	223304858	WWKVXXYWJHFWTP-UHFFFAOYSA-N	306.413	3.640	0	50	DHAA	
CC1(C)C[C@H](NC(=O)[C@@H]2C[C@H]2c2cccc(F)c2F)C(C)(C)O1	246052202	ALUPKYBXLPMEJV-SCRDCRAPSA-N	323.383	3.531	0	50	DHAA	
COCC1(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)CCC1	299789021	ZOMCFOXSBIAIQO-LJQANCHMSA-N	323.436	3.903	0	50	DHAA	
Cc1cc([C@@H](C)NCC(C)(C)C2(O)CCOCC2)c(C)s1	417382658	OBNHDZNPFTXJGM-CYBMUJFWSA-N	311.491	3.583	0	50	DHAA	
CCc1nccn1C[C@H](C)NC1(c2ccc(Cl)cc2)CC1	534658843	UVOYORBBXIAMCV-ZDUSSCGKSA-N	303.837	3.766	0	50	DHAA	
Cn1nccc1[C@@H]1OCCC[C@H]1CNc1ccc2cnccc2c1	657486792	BHAKWTVJIKUFTD-QFBILLFUSA-N	322.412	3.548	0	50	DHAA	
C[C@@H](COc1ccccc1)NCC1(N2CCCCC2)CCCC1	821376743	ANGFXEMTBVNNAR-SFHVURJKSA-N	316.489	3.842	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)c3cc(C(F)F)[nH]n3)ccc21	823582583	LKKAYARDDFJXBB-UHFFFAOYSA-N	318.327	3.883	0	50	DHAA	
CC1(C)C[C@H]1C(=O)N(CCc1ccccc1)Cc1ccccn1	827693771	MTNUHYZMPAMAIJ-SFHVURJKSA-N	308.425	3.699	0	50	DHAA	
O=C(Nc1cccc(C2CC2)n1)N[C@@H](c1ccccn1)C1CC1	931552869	VFDZGYZHUOJJIP-QGZVFWFLSA-N	308.385	3.627	0	50	DHAA	
CN(CCc1ccccn1)C(=O)c1cccc(-c2cccs2)n1	2325875616	XWJDWAGFFPSDHI-UHFFFAOYSA-N	323.421	3.520	0	50	DHAA	
C[C@H](NC(=O)c1cccc(Br)c1)c1ccccc1	62690	HMYKUFFNKSBISJ-NSHDSACASA-N	304.187	3.940	0	50	DHAA	
Nc1ccc(Br)cc1[C@@H](O)c1ccc(Cl)cc1	265653	XVNKLNAILNKVOF-ZDUSSCGKSA-N	312.594	3.766	0	50	DHAA	
Clc1ccccc1-c1nnc2sc(-c3ccncc3)nn12	383126	DTGHMCVDPQXMLU-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
CC(=O)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12	403711	GMJBXRJICIJYPR-UHFFFAOYSA-N	322.360	3.926	0	50	DHAA	
COc1cccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)c1	2444376	ROJAXROLRVQJKB-UHFFFAOYSA-N	322.360	3.869	0	50	DHAA	
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NC1CCCCCC1	2778441	JWABRTHERYBSHJ-UHFFFAOYSA-N	323.746	3.545	0	50	DHAA	
CCOC(=O)NC(c1ccccc1)(C(F)(F)F)C(F)(F)F	2937665	BZFNNKSHORENDL-UHFFFAOYSA-N	315.213	3.753	0	50	DHAA	
C[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1	5020544	SEYJPNSFEQBZMZ-GFCCVEGCSA-N	318.214	3.810	0	50	DHAA	
C[C@H]1CCc2sc(C(=O)N[C@@H](C)c3ccncc3)cc2C1	5636374	FBJIPQWKOBVVEI-RYUDHWBXSA-N	300.427	3.759	0	50	DHAA	
COc1cccc(CNC2CC2)c1OCc1ccccc1F	6702121	AEXUJKACYNXLEA-UHFFFAOYSA-N	301.361	3.665	0	50	DHAA	
CC(C)=CC(=O)N[C@@H]1CCCc2c1cnn2-c1cccc(C)c1C	11753718	KRDHDEBARKJIRP-QGZVFWFLSA-N	323.440	3.949	0	50	DHAA	
Cc1cccc(NC(=O)COc2cc(Cl)ccc2Cl)n1	13746154	WYBIQJIJCBCXSM-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
CCC[C@@H](NC(=O)c1ccc(-n2cnnc2)cc1)c1ccccc1	20905658	WNIBBPHIUDVZQS-GOSISDBHSA-N	320.396	3.539	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1	29509215	NFFZGPFVMZIOOB-CYBMUJFWSA-N	324.808	3.678	0	50	DHAA	
Cc1ccsc1-c1nc(CN(C)C[C@H]2CCCO2)c(C)o1	71763331	RCQHXOZRNCPQAF-CYBMUJFWSA-N	306.431	3.631	0	50	DHAA	
COc1cc(-n2cnc3cc(-c4ccncc4)ccc32)ccc1O	95802909	WREPXAGGXIQFCZ-UHFFFAOYSA-N	317.348	3.802	0	50	DHAA	
CCSc1ccc(NC(=O)N2CCCC[C@@H]2COC)cc1	96141314	RKWHBRXEIQSAOB-CQSZACIVSA-N	308.447	3.831	0	50	DHAA	
C[C@@H]1c2cc(F)ccc2CCN1C(=O)c1cccc2nccnc12	97301276	NVEZFMQGAWOPPY-GFCCVEGCSA-N	321.355	3.528	0	50	DHAA	
Cc1ccc(-c2nc(C(=O)N(C)c3ccccc3)cs2)n1C	121514942	UMJJIAHQBMJPMM-UHFFFAOYSA-N	311.410	3.734	0	50	DHAA	
C[C@H]1CCN(C(=O)Nc2ccc(F)cn2)[C@H](c2ccco2)C1	123012494	VJRQJPQMAAWBHY-AAEUAGOBSA-N	303.337	3.819	0	50	DHAA	
CC(C)[C@H](NC1CCCCC1)c1nc(-c2cccnc2)no1	162815630	IXMBORLHSKPGLU-HNNXBMFYSA-N	300.406	3.751	0	50	DHAA	
CCc1nc(C)ccc1OCC(=O)Nc1cccc(Cl)c1	170608229	MPESKOHVZNRLOW-UHFFFAOYSA-N	304.777	3.623	0	50	DHAA	
COc1cc(SC)ccc1NC(=O)Cc1ccc(C)s1	192714975	QQTSUJFGCQDGFA-UHFFFAOYSA-N	307.440	3.968	0	50	DHAA	
C[C@H](NC(=O)c1ccnn1C1CCCC1)c1ccc(Cl)cn1	328751118	MYAARZCCYDTTOV-NSHDSACASA-N	318.808	3.538	0	50	DHAA	
O=C1CCCN1CCN(Cc1ccc(F)cc1)C1CCCCC1	513785866	VBNKOQUVJQKJRU-UHFFFAOYSA-N	318.436	3.583	0	50	DHAA	
c1ccc([C@H](CNC2CCC(C3CCC3)CC2)c2nc[nH]n2)cc1	668225439	MRQVTBWXBQJLAY-KVZIAJEVSA-N	324.472	3.885	0	50	DHAA	
CCc1nc(CNC(=O)N[C@H](C)c2cccc3ccccc23)co1	837358477	WKMFUUPGMNNTGQ-CYBMUJFWSA-N	323.396	3.951	0	50	DHAA	
C[C@@H](CCc1ccc(F)cc1)C(=O)Nc1n[nH]cc1C1CC1	869068582	RWEHNFVAGXXYBB-NSHDSACASA-N	301.365	3.634	0	50	DHAA	
Fc1ccccc1CN1CCC[C@@H](NCc2ccsc2)C1	952862962	SYJAULJMVKXSOR-MRXNPFEDSA-N	304.434	3.641	0	50	DHAA	
Cc1ccsc1CN(C)C(=O)c1cccc(-c2cn[nH]c2)c1	1506426351	GLOGWRIBMJSJOA-UHFFFAOYSA-N	311.410	3.719	0	50	DHAA	
CCc1ccc(-c2ncccc2C(=O)N2C[C@@H]3CC[C@H]2C3)cc1	1565511447	DWFLEZOJRKSDQO-WBVHZDCISA-N	306.409	3.936	0	50	DHAA	
C[C@@H](CCc1ccco1)Nc1nc(-c2cccnc2O)cs1	1616036483	WBGSLZMYGLWZKZ-NSHDSACASA-N	315.398	3.937	0	50	DHAA	
COc1cccc(F)c1-c1nccn1-c1ccc2c(c1)COC2	1772814726	PMZOJIMTANZRNB-UHFFFAOYSA-N	310.328	3.717	0	50	DHAA	
c1ccc([C@@H]2CN(Cc3nccn3C3CC3)C[C@H](C3CC3)O2)cc1	1857713490	XXKFHCNHIGYXHB-RBUKOAKNSA-N	323.440	3.570	0	50	DHAA	
Cc1c(-c2ccc(CN(C)C)c(F)c2)[nH]c2c1C(=O)CCC2	2325777800	GPFGVTRFQDWHLC-UHFFFAOYSA-N	300.377	3.710	0	50	DHAA	
CC(C)n1cc([C@H]2C[C@H]2c2nc(CC3CC(F)(F)C3)no2)cn1	2325780409	CPGDWBNMNBDZQF-CHWSQXEVSA-N	322.359	3.706	0	50	DHAA	
CC(C)c1cc(CN2CCC[C@@H]2c2ccc(C(=O)O)s2)on1	2325790316	DTPFZUWIHTYLHK-CYBMUJFWSA-N	320.414	3.895	0	50	DHAA	
N=c1[nH]c2c(C(=O)Nc3cccc(C(F)(F)F)c3)cccc2o1	2325871734	WWABQHWVTBIUKV-UHFFFAOYSA-N	321.258	3.511	0	50	DHAA	
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2	903	VREFGVBLTWBCJP-UHFFFAOYSA-N	308.772	3.580	0	50	DHAA	biogenic,fda
COCc1cccc(NC(=O)c2cccc(Br)c2)c1	114803	NECKTFHSDBCGOY-UHFFFAOYSA-N	320.186	3.848	0	50	DHAA	
CCNc1ccccc1C(=O)OCC(=O)c1ccc(C)c(C)c1	319014	WQCGLICSIFUUKT-UHFFFAOYSA-N	311.381	3.775	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)NCc1ccc(Cl)cc1	454344	WURLFMZTIWHHMI-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
COc1c(C)cc(C)cc1-c1nn(-c2ccccc2)cc1C=O	732187	YFVOLBPDMGNACL-UHFFFAOYSA-N	306.365	3.977	0	50	DHAA	
CCCO[C@H](COCC)[P@@](=O)(OCCC)c1ccccc1	3124642	HRZUKKRVXIYCJA-KKSFZXQISA-N	314.362	3.806	0	50	DHAA	
O=C(NCc1cccs1)c1cc(-c2cccc(Cl)c2)on1	3908243	CXPFWZIGWAMZDM-UHFFFAOYSA-N	318.785	3.987	0	50	DHAA	aggregator
C[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1	4740527	WMAKDOYZPUAGOH-GFCCVEGCSA-N	309.818	3.521	0	50	DHAA	
Clc1ccc(OCCCn2ccnc2)c(Br)c1	6414170	AFIITDAYJSUKLN-UHFFFAOYSA-N	315.598	3.768	0	50	DHAA	
Nc1c(C(=O)Nc2cccc(Cl)c2)sc2ncccc12	9295561	HMGDOIXYYKQMQD-UHFFFAOYSA-N	303.774	3.784	0	50	DHAA	
CCn1cc(CNC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cn1	18127108	GGRPUDBZNPXHSQ-KOCGSPDRSA-N	315.461	3.516	0	50	DHAA	
Cc1cccc(N2CCC(N[C@H](C)CCCC(C)(C)O)CC2)c1	19957479	HXEPCPNYIVZIQC-QGZVFWFLSA-N	318.505	3.883	0	50	DHAA	
Cc1ccccc1OCCCN1CCN(Cc2ccccc2)CC1	20499986	GCPDWRMITSTZNW-UHFFFAOYSA-N	324.468	3.582	0	50	DHAA	
CN(Cc1ccccc1)C1(CNCC2CC2)Cc2ccccc2C1	22851402	MOEIJJJRLOEGDN-UHFFFAOYSA-N	320.480	3.656	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3ccccc3C(=O)O)n2)cc1	65506066	UXBGDHOZEQLHEJ-UHFFFAOYSA-N	308.337	3.841	0	50	DHAA	
CC[C@H](c1ccc(OC)cc1)N(C)c1ncnc2oc(C)nc12	67871909	UAKONZPVMNIYJX-CQSZACIVSA-N	312.373	3.522	0	50	DHAA	
Cc1nc(CN2CCCN(Cc3cccs3)CC2)sc1C	88576727	UHDURIRCUKFFCQ-UHFFFAOYSA-N	321.515	3.529	0	50	DHAA	
C[C@@]1(C2CC2)CC(=O)N(Cc2cc(F)ccc2C(F)(F)F)C1	95526291	MLBVXMAPRTWQGA-OAHLLOKOSA-N	315.310	3.993	0	50	DHAA	
CC(C)(C)OC(=O)N1CC[C@@H](C#N)C[C@@H]1Cc1ccccc1	114170376	GLLPIUZWFYKEPY-CVEARBPZSA-N	300.402	3.768	0	50	DHAA	
CC1(C)C[C@@H](NC2CCN(CC(F)F)CC2)c2ccccc2O1	126073896	FLPAWUOKARIHDC-OAHLLOKOSA-N	324.415	3.608	0	50	DHAA	
Cc1cc(C)cc(OCc2noc(CN(C(C)C)C3CC3)n2)c1	178711550	TXKXZSMMEMSOHK-UHFFFAOYSA-N	315.417	3.638	0	50	DHAA	
COCc1noc(CN2CCCC[C@@H]2c2cccc(C)c2C)n1	182369554	BALFDFVKXMQAJL-MRXNPFEDSA-N	315.417	3.560	0	50	DHAA	
COC[C@@H](C)CN1CCc2sc(-c3csc(C)n3)cc2C1	188329448	CUDAYMFNSTZSBY-NSHDSACASA-N	322.499	3.821	0	50	DHAA	
CN(C)Cc1ccnc(NCc2ccc(OCC3CC3)cc2)c1	191514814	KLGMYWOLPKSMKN-UHFFFAOYSA-N	311.429	3.544	0	50	DHAA	
Cc1cccc(CC(=O)Nc2nc(-c3ccncc3)cs2)c1	202488942	LZTIEVBABCOAQY-UHFFFAOYSA-N	309.394	3.695	0	50	DHAA	
O=C(CN1CC[C@@H]2CCCC[C@H]2C1)Nc1cc(Cl)ccc1F	239415367	UFXUJLFVHSBNKX-STQMWFEESA-N	324.827	3.930	0	50	DHAA	
CCn1ccc(CN2CCC[C@H]2c2nc3ccccc3s2)n1	244584344	CXONUEORMKBWHK-HNNXBMFYSA-N	312.442	3.850	0	50	DHAA	
Cc1cc(NC(=O)c2ccoc2Br)cc(C)c1O	252505980	VULJEXVCBILZFV-UHFFFAOYSA-N	310.147	3.617	0	50	DHAA	
Fc1cc(OC(F)F)c(Br)cc1Br	263624132	NSKZVGUYOFSSDJ-UHFFFAOYSA-N	319.902	3.952	0	50	DHAA	
CC(C)C(CNC[C@H]1CC[C@@H](c2nc(C3CC3)no2)O1)C(C)C	367053003	DCIGVWVTCSKBGN-ZBFHGGJFSA-N	321.465	3.685	0	50	DHAA	
Cc1nc(-c2cccnc2)nc(N2Cc3ccccc3CO2)c1C	367934431	ILFIMMBELBPWNM-UHFFFAOYSA-N	318.380	3.607	0	50	DHAA	
O=C(CCCCCn1cccc1)NCCc1c[nH]c2ccccc12	604406266	AALQTXXVBSPNOO-UHFFFAOYSA-N	323.440	3.889	0	50	DHAA	biogenic
C[C@@H](NCc1ccc2[nH]ccc2c1)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	952973358	SPYNOUVVOXONAG-YDELRJGSSA-N	324.468	3.977	0	50	DHAA	
Cc1cc(O)cc(C)c1-c1cc(C(F)(F)F)nc(N(C)C)n1	1772704874	QKMPHENOOKCDEX-UHFFFAOYSA-N	311.307	3.551	0	50	DHAA	
COc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1OC	1857621640	IZIPTBVOQVGYLK-UHFFFAOYSA-N	306.385	3.852	0	50	DHAA	
CN1CC[C@@H](n2ccnc2-c2cnc(-c3ccccc3)s2)C1	1857734057	BXPYIJVQSMJVNU-CQSZACIVSA-N	310.426	3.550	0	50	DHAA	
CCCC[C@@H]1CN(Cc2cccc(C(=O)O)c2)C[C@H](C(C)C)O1	1875244767	TUWRSRKGCHQMCW-QZTJIDSGSA-N	319.445	3.800	0	50	DHAA	
Cn1nccc1/C=C/c1nnc(-c2ccc(C(F)(F)F)cc2)o1	1875256542	GGYAOOHQKYJMNL-VOTSOKGWSA-N	320.274	3.659	0	50	DHAA	
COc1c(CN2CC[C@@H](c3noc(C)n3)C2)ccc2ccccc12	2325764651	ASZPPJXMNWQGLP-MRXNPFEDSA-N	323.396	3.529	0	50	DHAA	
Cc1nc(NC(=O)c2ncoc2C)cc(-c2ccccc2)c1C	2356152483	LRMYRPQZSNZPNA-UHFFFAOYSA-N	307.353	3.914	0	50	DHAA	
O=C(O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1	41125	LLSAQUAKECRTPM-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
COC(=O)c1ccc(COc2cccc(Cl)c2Cl)o1	373474	YSRXBGLUSODEMF-UHFFFAOYSA-N	301.125	3.952	0	50	DHAA	
O=C1c2ccccc2[C@]2(c3ccc(Cl)cc3)OCCCCN12	398944	SKKAEGGNARDRLN-SFHVURJKSA-N	313.784	3.807	0	50	DHAA	
c1ccc(CN2CCC(N[C@@H]3CCc4ccccc4C3)CC2)cc1	2498530	HNKFXVGCCISYNN-JOCHJYFZSA-N	320.480	3.798	0	50	DHAA	
O=C(Cc1ccccc1)NCCSCc1cccc(Cl)c1	2985463	JQPQQYNJLGFAHC-UHFFFAOYSA-N	319.857	3.932	0	50	DHAA	
COc1ccc(NC(=O)Cc2ccccc2Cl)cc1OC	3565488	ZUOQXPGYVYFCCO-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1	4841115	WGWSUUKWXAAOFL-UHFFFAOYSA-N	320.348	3.567	0	50	DHAA	
O=C(CSc1ccccc1)NCCSc1ccccc1	5775127	FPGLSWXXUFSYSZ-UHFFFAOYSA-N	303.452	3.687	0	50	DHAA	
Cc1cccc(-c2noc(CNC(=O)Nc3ccccc3C)n2)c1	6697468	VJAJUWANXARXGH-UHFFFAOYSA-N	322.368	3.675	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(OC[C@@H]3CCCO3)cc2)c1	8160473	JIFAMRMBGYJFJS-SFHVURJKSA-N	311.381	3.805	0	50	DHAA	
Cc1ccccc1Oc1ncccc1CNC(=O)c1ccco1	12301592	FRMAGXOGVAOBAQ-UHFFFAOYSA-N	308.337	3.705	0	50	DHAA	
CCC(=O)c1ccccc1OCCN1CCc2ccccc2C1	20323575	BNZBUEHOLFZECA-UHFFFAOYSA-N	309.409	3.716	0	50	DHAA	
CCCc1cc([C@H]2CCCN2C(=O)c2cc(C(C)C)no2)no1	21719194	NXDUHEIILSXPSB-OAHLLOKOSA-N	317.389	3.716	0	50	DHAA	
CC(C)(C)c1ccccc1OCCCCCN1CCOCC1	23115336	AHYHQTLYCJOUAW-UHFFFAOYSA-N	305.462	3.865	0	50	DHAA	
C[C@@H](Cn1cncn1)n1ccnc1-c1ccc(Cl)cc1Cl	71748326	WLBKMBXXWZYEPE-JTQLQIEISA-N	322.199	3.710	0	50	DHAA	
COc1ccc(C[C@@H]2CN(C/C=C/c3ccccc3)CCO2)cc1	71771661	TUGGDQIECNUUNU-WKOQKXSESA-N	323.436	3.652	0	50	DHAA	
CC1(C)C[C@]1(C(=O)N1CC(c2cccnc2)C1)c1ccc(F)cc1	91255682	KESTVGMDRZFKRX-HXUWFJFHSA-N	324.399	3.514	0	50	DHAA	
CCc1ccc(CN(C)C(=O)c2ccc3cccc(F)c3n2)nc1	91325552	CSOPRIVKPUHAOQ-UHFFFAOYSA-N	323.371	3.604	0	50	DHAA	
Cc1cccc(OC[C@H](O)CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1	169686795	ANHCGXPONAGNRS-HLIPFELVSA-N	317.473	3.635	0	50	DHAA	
COCc1ccsc1C(=O)NCC1(c2ccccc2C)CC1	181391188	KHPBWWVUFRRVFT-UHFFFAOYSA-N	315.438	3.665	0	50	DHAA	
Cc1cc(C(=O)Nc2cc(-c3ccc(Cl)s3)on2)on1	193359015	YLCAQCWBQKBJSG-UHFFFAOYSA-N	309.734	3.605	0	50	DHAA	
CN(CCC[C@H]1CCCO1)Cc1cc2cc(F)ccc2n1C	216072310	ORGFNWLHXNASCA-KRWDZBQOSA-N	304.409	3.708	0	50	DHAA	
Cc1ccccc1OCCCN[C@@H]1CCN(C)[C@@H]1c1ccccc1	241287477	LLTVWUSPFKSKQS-TZIWHRDSSA-N	324.468	3.799	0	50	DHAA	
CS[C@H](C)c1cccc(NC(=O)N[C@H]2CC[C@@H](CO)CC2)c1	241316950	LWIZACKFINHPSM-NFAWXSAZSA-N	322.474	3.783	0	50	DHAA	
Cc1ncccc1C(=O)Nc1cc(F)ccc1OCC1CC1	252511085	ZTODERFEJMKTLQ-UHFFFAOYSA-N	300.333	3.570	0	50	DHAA	
COc1ccc(NC(=O)N2CC[C@@H](C(F)(F)F)C2(C)C)cc1	252539626	OEZUNSYDVMYICH-GFCCVEGCSA-N	316.323	3.890	0	50	DHAA	
CC(C)Cn1cc(C(=O)N2CCCC[C@H]3CCCC[C@@H]32)cn1	252570383	WPGZCPYHZKAPEY-WBVHZDCISA-N	303.450	3.724	0	50	DHAA	
CCC(=O)N1CC[C@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1	273735192	NZADZHWHVLCQQA-HNNXBMFYSA-N	313.401	3.586	0	50	DHAA	
CCN(C(=O)c1ncccc1CSC)[C@H](C)c1cccnc1	292412503	NMSKSEYONUUCOE-CYBMUJFWSA-N	315.442	3.563	0	50	DHAA	
O=C(NC[C@@H]1CCCOC1)c1c(Cl)cc(Cl)cc1Cl	294468787	NDZHERJFMJHSJJ-QMMMGPOBSA-N	322.619	3.803	0	50	DHAA	
CCc1nc(C)c(C(=O)N2CCCC[C@H]2c2nccs2)s1	299789151	XKVYWGJPTGKCPO-NSHDSACASA-N	321.471	3.838	0	50	DHAA	
CC(C)c1ncncc1C(=O)NC[C@]1(C)CCCc2ccccc21	332180417	VIVHFEZNGNRPNA-FQEVSTJZSA-N	323.440	3.624	0	50	DHAA	
c1ccc(-c2ccc(CN3CCC(c4nc[nH]n4)CC3)cc2)cc1	365919840	MQPFAQMOPTZOLV-UHFFFAOYSA-N	318.424	3.851	0	50	DHAA	
Cc1cc(C)c(Cc2noc(C[C@H](C)n3ccnc3)n2)c(C)c1	650530836	MUYPEGJRRLGIHG-HNNXBMFYSA-N	310.401	3.586	0	50	DHAA	
O=C(N[C@@H]1C[C@H]1C1CCCCC1)N1CCC[C@@H](OC2CCC2)C1	1478052358	VQFQSKPQRHNJQB-FGTMMUONSA-N	320.477	3.698	0	50	DHAA	
Cc1nccn1-c1ccc(CNc2cc(C(C)C)ncn2)cc1	1704333625	BORFLNAQDWQQMF-UHFFFAOYSA-N	307.401	3.706	0	50	DHAA	
Cc1[nH]nc2ccc(C(=O)N(C)CCCCc3ccccc3)cc12	1875267617	AZXHAJINVNEARP-UHFFFAOYSA-N	321.424	3.966	0	50	DHAA	
Cc1cc(CN2CCC(c3ccno3)CC2)cc2cccnc12	2325779628	SUPSJZVLOOJQNZ-UHFFFAOYSA-N	307.397	3.911	0	50	DHAA	
COc1ccc(-c2cn3cc(C)nc3cc2C)cc1CN(C)C	2325859184	QLVJHJHSTJCQCZ-UHFFFAOYSA-N	309.413	3.688	0	50	DHAA	
COc1ccc([C@H]2NN=C(c3ccc(C)cc3)S2)cc1OC	303043	JWBDUUGGKCBZSH-KRWDZBQOSA-N	314.410	3.709	0	50	DHAA	
COc1ccc(CN2CCC(N(C)Cc3ccccc3)CC2)cc1	316339	XJXSTGUGODMAQP-UHFFFAOYSA-N	324.468	3.792	0	50	DHAA	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1C=O	1152695	YMQDVJVLSLIFMN-UHFFFAOYSA-N	319.154	3.789	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)OC23CCCCC3)c1	2996807	SYDGMHQUXFVRMA-CQSZACIVSA-N	301.386	3.508	0	50	DHAA	
COc1cnc(SCc2cccc(C(F)(F)F)c2)nc1O	4002985	XKHRMOZVOMGDSG-UHFFFAOYSA-N	316.304	3.502	0	50	DHAA	
CC[C@@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)CC	6115818	DXBOKWYWLTXTDK-CHWSQXEVSA-N	323.433	3.752	0	50	DHAA	
COc1ccc(C)cc1NC(=O)Nc1ccc(NC(C)=O)cc1	6742113	DXTJVTSARDETJD-UHFFFAOYSA-N	313.357	3.606	0	50	DHAA	
O=C(NCCSCc1ccccc1F)Nc1ccccc1	10280136	HHVGELMSXBDPEN-UHFFFAOYSA-N	304.390	3.881	0	50	DHAA	
Cc1ccc(CN2CCC(CN(C)C3CCSCC3)CC2)o1	12303258	JOUFFXSJPMVEBZ-UHFFFAOYSA-N	322.518	3.627	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2cccc(Cl)c2Cl)C[C@@H](C)O1	13235339	WTPKXCSFXILBLM-DTORHVGOSA-N	303.189	3.635	0	50	DHAA	
Cc1cc(C(=O)NC[C@@H]2CCCO2)sc1-c1ccccc1	13328042	XNRMQPBOZBLCIQ-AWEZNQCLSA-N	301.411	3.632	0	50	DHAA	
OCc1ccc(CN2CCC[C@@H](CCc3cccc(F)c3)C2)o1	14967137	GOWYNPXTTJQRTH-INIZCTEOSA-N	317.404	3.756	0	50	DHAA	
c1ccc(-c2ncc[nH]2)c(CN2CCC[C@@H]2c2nccs2)c1	20109529	OAXQKLFEABQXJS-OAHLLOKOSA-N	310.426	3.870	0	50	DHAA	
Fc1cccc([C@@]2(CNc3ccc(Cl)cn3)CCOC2)c1	20997809	WNSPFSVJRPBXDZ-MRXNPFEDSA-N	306.768	3.644	0	50	DHAA	
COc1cccc(-c2ncc(CNC3CCSCC3)s2)c1	65385553	DSDLFORXEJPOBP-UHFFFAOYSA-N	320.483	3.804	0	50	DHAA	
CCc1nn(C)c(Cl)c1-c1c(-c2ccccc2)ncn1C	65461672	WLFTXRUPIIDBJT-UHFFFAOYSA-N	300.793	3.703	0	50	DHAA	
CCCSc1ncc(CN2CCC[C@@H]2c2ccccn2)cn1	67727198	QLOVAXVZVZOPCQ-MRXNPFEDSA-N	314.458	3.711	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2F)cc1	71754933	KCXSOOXJHDEWPL-UHFFFAOYSA-N	320.751	3.619	0	50	DHAA	
OCc1cccc(-n2ccnc2-c2ccc(Cl)cc2F)c1	72151562	KRJRWLDSEMRGFK-UHFFFAOYSA-N	302.736	3.824	0	50	DHAA	
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@H]1CCCCO1	160035627	FWXNIAJISZZZML-QGZVFWFLSA-N	321.380	3.738	0	50	DHAA	
Cc1cncc(C(=O)N(Cc2ccccc2)c2ccncc2)c1	183247203	FLQCSXBGLSYJEU-UHFFFAOYSA-N	303.365	3.632	0	50	DHAA	
CC(C)Cc1noc(CN[C@@H](C)c2ccc(F)cc2Cl)n1	183787633	HDZPGCVAFPRWCO-JTQLQIEISA-N	311.788	3.911	0	50	DHAA	
Cc1noc2ncnc(N(C)Cc3cccc(Cl)c3Cl)c12	195505712	VLEYODNVONZHNU-UHFFFAOYSA-N	323.183	3.869	0	50	DHAA	
CCO[C@@H]1C[C@@H](OC(=O)c2cccc3oc(C)nc23)C12CCC2	225390606	XKHQCMYMGOHEAS-HUUCEWRRSA-N	315.369	3.641	0	50	DHAA	
Cc1cccc(Cn2nccc2NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)c1	240225364	DHLQAOJPDSQHCT-VQFNDLOPSA-N	309.413	3.615	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)N[C@H](C)c2ccncc2F)o1	240454728	FYILYBWGVJRFMP-DOMZBBRYSA-N	317.364	3.730	0	50	DHAA	
Cc1noc(C)c1C(C)(C)NC(=O)[C@@H](C)c1ccc(F)c(F)c1	330674678	QSIVXHAOQSWBIW-VIFPVBQESA-N	322.355	3.725	0	50	DHAA	
Cc1c(Cl)cncc1NC(=O)N1CCC(OC2CCC2)CC1	333937107	LFVIGJLJKQWMFP-UHFFFAOYSA-N	323.824	3.609	0	50	DHAA	
CCOC[C@@H]1CCN(C(=O)c2cscc2-c2ccccc2)C1	354906565	VQOVMYHGSUFMST-CQSZACIVSA-N	315.438	3.914	0	50	DHAA	
CN(Cc1cccc2ccccc12)C(=O)CN1CCCCCC1	827883901	ATWUMVGADMAUOO-UHFFFAOYSA-N	310.441	3.674	0	50	DHAA	
Cc1csc(CN2CCC3(CCC(CC(=O)O)CC3)CC2)n1	1875291219	RNIAVJXHQFCWGI-UHFFFAOYSA-N	322.474	3.699	0	50	DHAA	
Cc1ccc(Cl)c2ccc(N3CC[C@@H](c4cnccn4)C3)nc12	2325790736	GPHOJAZGPKFLMO-CYBMUJFWSA-N	324.815	3.981	0	50	DHAA	
Cc1ccccc1C[C@H](CO)CN[C@H](C)Cc1ccccc1C	2325841175	HKLNUTVHQKWTGN-MOPGFXCFSA-N	311.469	3.675	0	50	DHAA	
O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccn1	107146	JGDIDUGNKDILRW-UHFFFAOYSA-N	318.332	3.699	0	50	DHAA	
COc1ccc(CNCc2ccccc2Br)cc1	172187	JQFKINPDTOTJME-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
CCc1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)cc1	566656	GKIGFXKNJLTJJE-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)Nc1ccccc1	4007042	QMVOVIVYPUFDEL-MJGOQNOKSA-N	321.424	3.835	0	50	DHAA	biogenic
Cc1cc(Cl)ccc1N1C(=N)C(=O)N(c2ccccc2)C1=O	4761837	QEYUENGJDPLHTR-UHFFFAOYSA-N	313.744	3.599	0	50	DHAA	
O=c1ccc(-c2cccs2)nn1Cc1ccccc1Cl	5388134	XBXFQCMVUGQSCE-UHFFFAOYSA-N	302.786	3.674	0	50	DHAA	
CCc1cccc(CC)c1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	5909009	YCBDARFIOKMGMT-GJZGRUSLSA-N	303.402	3.641	0	50	DHAA	
COc1ccc(-c2noc(-c3c(F)cccc3F)n2)cc1OC	6701886	PXQQURNLQSGUAL-UHFFFAOYSA-N	318.279	3.699	0	50	DHAA	
O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1ccccc1	8581136	IGCNLKKYYNVLPJ-UHFFFAOYSA-N	309.394	3.808	0	50	DHAA	
O=C(Nc1c[nH]c2ccccc12)c1ccc([C@H]2CCCN2)s1	19773986	HCWGPZBZUMQZFZ-CYBMUJFWSA-N	311.410	3.906	0	50	DHAA	
CC(C)N1C[C@@H](c2nc(-c3ccc4c(c3)CCCC4)c[nH]2)CC1=O	23145560	WSPBGXAVQGUJDV-KRWDZBQOSA-N	323.440	3.680	0	50	DHAA	
Cc1ccc(C)c(OCCN(C)C(=O)c2ccnc(Cl)c2)c1	55090867	PSNRGTMISMRSFB-UHFFFAOYSA-N	318.804	3.503	0	50	DHAA	
CC[C@@H](NC(=O)Cc1c(C)noc1C)c1ccc(C)cc1C	67921263	JLTLXDFBJHTRRM-QGZVFWFLSA-N	300.402	3.718	0	50	DHAA	
CC(C)N1CCC[C@@H](CN(C)Cc2ccc(O)cc2Cl)C1	72168365	SPVSMMAJDOUOCA-AWEZNQCLSA-N	310.869	3.598	0	50	DHAA	
O=C(Cc1ccccc1)Nc1cccc(-n2ccnc2C2CC2)c1	77407741	BOHHNPUKUKMOAW-UHFFFAOYSA-N	317.392	3.931	0	50	DHAA	
Oc1cccc(Cc2nc(C3CC3)nn2-c2ccc(F)cc2)c1	96132385	BKJDNYBYGZYMNR-UHFFFAOYSA-N	309.344	3.580	0	50	DHAA	
CCOc1ccc(NC(=O)N(C)CCC[C@H]2CCCO2)c(F)c1	96149686	SUJYJBHVBQLFJF-ZDUSSCGKSA-N	324.396	3.647	0	50	DHAA	
Cc1cccc(NC(=O)N[C@H]2CCCc3sc(C)nc32)c1	96180909	KBYCQTVZAWCRMG-ZDUSSCGKSA-N	301.415	3.959	0	50	DHAA	
CC(C)n1nccc1C(=O)N1CCC2(C=Cc3ccccc32)CC1	97634952	NOMGESSMJDQPLQ-UHFFFAOYSA-N	321.424	3.665	0	50	DHAA	
C[C@@H](c1ccc(CN2CCCC3(CCOCC3)C2)cc1)N(C)C	97681948	IRYLIPQFZQTNIU-KRWDZBQOSA-N	316.489	3.702	0	50	DHAA	
CCOC(=O)c1cc(C(F)(F)F)nn1-c1ccccc1Cl	118454194	NSEOGVJCSRCOJY-UHFFFAOYSA-N	318.682	3.721	0	50	DHAA	
CCOC(=O)c1nc(C(F)(F)F)[nH]c1-c1ccc(Cl)cc1	145394874	WIIRTYLITVYVQK-UHFFFAOYSA-N	318.682	3.926	0	50	DHAA	
O=C(Nc1cccc2cnccc12)c1ccn(C2CCCC2)n1	159603264	ABNBXZCLIWTTHY-UHFFFAOYSA-N	306.369	3.799	0	50	DHAA	
CC[C@@H](C(=O)Nc1c(F)cccc1OC)c1ccc(OC)cc1	192598662	GAZZKMMCBGGNGN-CQSZACIVSA-N	317.360	3.975	0	50	DHAA	
Cc1cc(C(=O)O[C@@H]2CCN(C)C2)sc1-c1ccc(F)cc1	239672638	BUIVIHTVZHTKID-CQSZACIVSA-N	319.401	3.724	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@H]1c1ccc(F)cc1	247883898	SFWUABOBSKXHPT-DAYGRLMNSA-N	318.436	3.752	0	50	DHAA	
c1c2c(cc3c1OCCC[C@@H]3N[C@@H]1C[C@H]3OCCC[C@@H]13)CCC2	251681193	IZUGWYUMQCGQKB-WOGUSJMUSA-N	313.441	3.546	0	50	DHAA	
CC[C@H](NC(=O)N1CCC[C@@](C)(OC)CC1)c1cccs1	253429080	OJILGRGIYHEQAJ-XJKSGUPXSA-N	310.463	3.800	0	50	DHAA	
CCCN1C(=O)c2ccccc2[C@H]1c1c(N)n(C)c2ccccc12	334163312	OJNUZTAGQXUVFI-SFHVURJKSA-N	319.408	3.716	0	50	DHAA	
C[C@@H]1[C@@H](NC(=O)c2coc(Br)c2)CCC[C@H]1C	344221377	GWVUMAIRGAFNCH-YWVKMMECSA-N	300.196	3.597	0	50	DHAA	
C[C@H](C(=O)N1CCC[C@@H]1CC1CCCC1)[C@@H](N)c1ccccc1	655527851	CIBOYUMOROJWCF-KFKAGJAMSA-N	314.473	3.894	0	50	DHAA	
C[C@H](NC(=O)c1cnn(Cc2ccccc2)c1)C1=CCCCC1	670452498	IECHUFFSLOJBIV-HNNXBMFYSA-N	309.413	3.550	0	50	DHAA	
Clc1ccc(-c2nnc3n2CCC[C@H]3C2CCOCC2)cc1	899234461	XTYDEZXTYHOJKH-HNNXBMFYSA-N	317.820	3.903	0	50	DHAA	
O=C(O)Cc1c(-c2ccccc2)oc2cc3c(cc12)CCC(=O)N3	1848443094	VCBWOLMIGZJLTD-UHFFFAOYSA-N	321.332	3.612	0	50	DHAA	
CCOc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1	82626	PYKCGOPCOMKYQD-UHFFFAOYSA-N	316.426	3.987	0	50	DHAA	
Oc1cccc(Nc2ncnc3ccc(Br)cc23)c1	84942	GDEGGUFWLMDOHK-UHFFFAOYSA-N	316.158	3.842	0	50	DHAA	
CC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1	134128	YAKFEONTRRVTGR-UHFFFAOYSA-N	300.305	3.711	0	50	DHAA	
Cc1ccc(C)c(C(=O)COC(=O)c2ccccc2Cl)c1	370618	SRFORRFWJNVDMW-UHFFFAOYSA-N	302.757	3.997	0	50	DHAA	
O=C(/C=C/c1ccccc1)NCC1(c2ccccc2)CCOCC1	379333	PVUVPTZENQVNNO-VAWYXSNFSA-N	321.420	3.564	0	50	DHAA	
CC(C)OC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2	1002442	MWDKGRYWDDOOQE-UHFFFAOYSA-N	321.442	3.931	0	50	DHAA	
Fc1cc(F)c2c(F)c(F)c(N3CCOCC3)c(F)c2c1F	2906149	YFGAKJIYFGCPCP-UHFFFAOYSA-N	321.220	3.511	0	50	DHAA	
Cc1csc(NC(=O)c2ccc(Br)s2)n1	3326630	ZXHNNRCADPSNDK-UHFFFAOYSA-N	303.206	3.528	0	50	DHAA	
Cc1ccc(C(=O)N[C@@H](C)c2nc(-c3ccccc3C)no2)cc1	6704021	CODMYEWCNJRPGE-AWEZNQCLSA-N	321.380	3.844	0	50	DHAA	
CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1	8298989	KZNSZDWTSWRIMC-UHFFFAOYSA-N	304.415	3.893	0	50	DHAA	
CC(C)(C)NC(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1	13593233	JHSJZWLIXAUUCE-CYBMUJFWSA-N	322.836	3.743	0	50	DHAA	
Cc1c(Cl)ccc(OCCCN2C[C@@H](C)O[C@H](C)C2)c1C	20166793	YHGJQJCCMSIEOH-CHWSQXEVSA-N	311.853	3.835	0	50	DHAA	
O=C(Nc1nc2ccccc2s1)c1csc(NC2CC2)n1	40287009	LUPZNBBBFJOOPQ-UHFFFAOYSA-N	316.411	3.579	0	50	DHAA	
C[C@@H](Cc1ccc2c(c1)OCO2)c1nccn1Cc1ccco1	65458969	WMJNNBLACOEECC-ZDUSSCGKSA-N	310.353	3.599	0	50	DHAA	
C[C@H](Oc1cccc(Cl)c1)c1nc(-c2cccnc2)n[nH]1	65533766	ZUBUFWZHUCJQRZ-JTQLQIEISA-N	300.749	3.660	0	50	DHAA	
CC(C)Oc1ccccc1[C@H]1CC(=O)Nc2c1cnn2C(C)C	72115929	PXUYEWQPBUISMB-CQSZACIVSA-N	313.401	3.725	0	50	DHAA	
CN(Cc1nccs1)C(=O)C1(c2ccc(Cl)cc2)CCC1	74548310	JGSBZJJWBCPKGW-UHFFFAOYSA-N	320.845	3.877	0	50	DHAA	
COc1cccc2ccc(CN3CCc4sccc4C3)nc12	218857072	XVVOXLMGNYNNSC-UHFFFAOYSA-N	310.422	3.863	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)CC[C@H]3CCNC3)n2)s1	261861730	PTZOXUDHPREADE-NSHDSACASA-N	321.471	3.508	0	50	DHAA	
O=C(O)[C@H]1CCCCN1Cc1ccc(F)c(Cl)c1Cl	263402944	IRYKCLLKUDDPEP-SNVBAGLBSA-N	306.164	3.572	0	50	DHAA	
CC(C)n1c([C@H](C)NC(=O)[C@]2(C)C[C@@H]2F)nc2ccccc21	424691953	ZXLSWQQCUKJECK-PZSREKOKSA-N	303.381	3.543	0	50	DHAA	
CC(C)n1cc(CN(C)c2nnc(-c3ccccc3)s2)cn1	823743498	JLOQUVKLYOAYHJ-UHFFFAOYSA-N	313.430	3.619	0	50	DHAA	
O=C(Nc1ccc(C(F)F)cc1)[C@H]1CCO[C@@H]1c1cccnc1	885582779	NIMJHSDBPQDHPC-LSDHHAIUSA-N	318.323	3.736	0	50	DHAA	
O=C(O)c1ccc(CN(Cc2ccoc2)C2CC2)cc1Cl	903947162	UAUQXDMVMAUOLD-UHFFFAOYSA-N	305.761	3.796	0	50	DHAA	
CN(Cc1ccc(Cl)o1)C[C@@H]1CCN(c2ccccc2)C1	952863963	GZFXHZAECFSLCC-AWEZNQCLSA-N	304.821	3.891	0	50	DHAA	
Cc1cc(NC(=O)c2cccc3c2ccn3C)n([C@H](C)C2CC2)n1	1506410973	YSBAGLWTRCVRSG-CYBMUJFWSA-N	322.412	3.907	0	50	DHAA	
CCCC[C@@H]1CN(Cc2ccc3c(c2)CCO3)C[C@H](C2CC2)O1	1529196252	WVKXULOSNKXCQV-UYAOXDASSA-N	315.457	3.791	0	50	DHAA	
Cc1ccnc(-c2noc([C@@H]3[C@H]4Cc5ccccc5[C@H]43)n2)c1F	1875298605	HJFGWJJWLOMKRO-BFHYXJOUSA-N	307.328	3.632	0	50	DHAA	
Cn1ncc2ccc(-c3cccc(C[C@H]4CCCCN4)c3)cc21	2325857686	LQYQONIQEIRINU-LJQANCHMSA-N	305.425	3.925	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)N2[C@H]3CCC[C@@H]2C[C@H](O)C3)cc1	2356164321	OHVLFBLZYUKCKO-FVQHAEBGSA-N	301.430	3.502	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	155584	BLYRTIVPDSDPJF-UHFFFAOYSA-N	303.749	3.942	0	50	DHAA	
CC(C)(C)C1CCC(OC(=O)CCC(=O)N2CCCCC2)CC1	185529	MCAFPYGLGZLOSR-UHFFFAOYSA-N	323.477	3.927	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1ccc(Br)o1	259028	GKKMURYMMXKQCO-UHFFFAOYSA-N	302.074	3.573	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)[C@H](CC)c2ccccc2)c1	363369	SCAVVCYDDJTEBQ-QGZVFWFLSA-N	311.381	3.996	0	50	DHAA	
CCc1cc(C(=O)COc2ccccc2)c(OC)cc1OC	458628	IPEFOHYWZHVLDU-UHFFFAOYSA-N	300.354	3.528	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(=O)ccc2c1	567086	GVDQFIQORGSTPO-UHFFFAOYSA-N	313.740	3.628	0	50	DHAA	
CCOC(=O)[C@H](C)Oc1ccc(OCc2ccccc2)cc1	1386739	LMKYBAPDSOHWRD-AWEZNQCLSA-N	300.354	3.596	0	50	DHAA	
Cc1sc(NC(=O)CCc2ccccc2)c(C(=O)O)c1C	2812257	HAJHWVYBMYYPFT-UHFFFAOYSA-N	303.383	3.634	0	50	DHAA	
O=C(O)C[C@@H](c1ccc(Cl)cc1)N1Cc2ccccc2C1=O	3855941	JTWQKGBPZUZCAC-HNNXBMFYSA-N	315.756	3.512	0	50	DHAA	
C[C@H](NC(=O)c1cc(-c2ccccc2O)on1)c1ccccc1	3908545	OZJRVHZDXNFANG-LBPRGKRZSA-N	308.337	3.538	0	50	DHAA	
C[C@H]1C[C@H](C)CN(C(=O)NCC23CC4CC(CC(C4)C2)C3)C1	4865522	GLHWIKLSNXBZTP-ZZNOFCQSSA-N	304.478	3.890	0	50	DHAA	
O=c1c2ccccc2[nH]c(=S)n1CCc1cccc(Cl)c1	17054105	WSLOPSNFHPPHOJ-UHFFFAOYSA-N	316.813	3.955	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)COc1ccccc1Cl	55243144	HXBCLIWYSFTUIP-UHFFFAOYSA-N	321.808	3.663	0	50	DHAA	
CCC(CC)n1ncc(C)c1NC(=O)CCc1cccnc1	55413717	SXMLKKVZKRTYDQ-UHFFFAOYSA-N	300.406	3.519	0	50	DHAA	
COc1cccc(OC2CN(Cc3cccc(SC)c3)C2)c1	72169575	SJZWKKSUJKPELJ-UHFFFAOYSA-N	315.438	3.680	0	50	DHAA	
CC(C)(C)OC(=O)NCc1cc(F)ccc1Br	82610158	PXQLCYXERBDSJX-UHFFFAOYSA-N	304.159	3.613	0	50	DHAA	in-vitro
Cc1ccc(F)cc1C(=O)N1CCCC[C@H]1CCN1CCCC1	85479447	OBYVNNRCOTWGQT-KRWDZBQOSA-N	318.436	3.615	0	50	DHAA	
CC(C)c1nc(CN(C)C[C@@H]2CCN(c3ccccc3)C2)co1	97674037	SBODPSWMGVDDCA-INIZCTEOSA-N	313.445	3.756	0	50	DHAA	
O=C(Nc1ccncc1F)c1cccc(C(F)(F)F)c1F	123022946	VGIHPPSDTZGRPG-UHFFFAOYSA-N	302.202	3.631	0	50	DHAA	
O=C(c1ccn(C2CCCC2)n1)N1CCCc2cc(F)ccc21	132772706	PWLCITGPICHCRT-UHFFFAOYSA-N	313.376	3.730	0	50	DHAA	
O=C(N1CCOC2(CCCC2)C1)C1(c2ccc(Cl)cc2)CC1	151330148	ANYNAYXNDMGGNE-UHFFFAOYSA-N	319.832	3.543	0	50	DHAA	
CCN(CCCO[C@H]1CCCCO1)[C@@H](C)c1cccc(O)c1	170595555	FIEPZQXAIFSRSQ-YJBOKZPZSA-N	307.434	3.708	0	50	DHAA	
CCc1cc(O)ccc1NC(=O)CCOc1ccc(C)cc1C	170611576	OKFTYLNCYWVBJA-UHFFFAOYSA-N	313.397	3.979	0	50	DHAA	
CN(CC[C@H]1CCCCO1)Cc1c(Cl)cncc1Cl	216364416	DXXQNZNKFXOIDC-LLVKDONJSA-N	303.233	3.779	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H]2[C@@H]2C[C@@H](C)CC[C@H]2O)cc1F	281980304	JIYGAIJZEHEKHP-PWUKJLEFSA-N	319.420	3.536	0	50	DHAA	
CCCc1ccccc1NC(=O)N1CCC[C@@H]1Cn1cccn1	299759522	OBTYQVJCLXXSBM-MRXNPFEDSA-N	312.417	3.532	0	50	DHAA	
CCn1nc(C)c(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1C	340837900	WMXIGDPTSJHECG-NSHDSACASA-N	319.836	3.593	0	50	DHAA	
O=C(NCc1cccnc1)N1C[C@H](c2ccccc2)C2(CCC2)C1	413038529	UAFJJOSVXYJJFL-GOSISDBHSA-N	321.424	3.561	0	50	DHAA	
CC1(C)CN(Cc2nccc3c2CCCC3)[C@H]1c1ccncc1	1119970134	OUFONCDZJQVTFR-IBGZPJMESA-N	307.441	3.939	0	50	DHAA	
c1ccc2nc(-c3noc([C@@H]4CC5(CCCC5)CO4)n3)cnc2c1	1875305543	DRKBQZJGIZEJAO-HNNXBMFYSA-N	322.368	3.702	0	50	DHAA	
Cc1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1	66601	IKKKXTFQSXEZGI-UHFFFAOYSA-N	311.410	3.503	0	50	DHAA	
CCn1c([C@@H](C)NC(=O)c2cccc(C)c2)nc2ccccc21	200748	KAHOSAYSNBETEF-CQSZACIVSA-N	307.397	3.856	0	50	DHAA	
COc1cc(NC(=O)/C=C/c2ccccc2)c2ncccc2c1	208580	WXYXJJFZOWDNIN-MDZDMXLPSA-N	304.349	3.895	0	50	DHAA	
COc1ccc(CNC(=O)/C=C/c2c(F)cccc2Cl)cc1	473548	ZMUXSBDGBUYPEB-MDZDMXLPSA-N	319.763	3.817	0	50	DHAA	
CCc1cccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1	474827	VPIJQPZOGYJUQB-UHFFFAOYSA-N	315.369	3.527	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)CC(=O)N2	611849	DALMBCMCXHBFKE-GFCCVEGCSA-N	317.772	3.831	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(C2CCN(CCc3ccccc3)CC2)C1	1229434	ZYDIJYHBHFHSQJ-HDICACEKSA-N	300.490	3.671	0	50	DHAA	
O=c1c2ccccc2ncn1CCCOc1ccccc1Cl	2862868	IAECBGQTWPUSDK-UHFFFAOYSA-N	314.772	3.519	0	50	DHAA	
C[C@@H]1CCCN(CCC(=O)c2ccc(Br)cc2)C1	2882017	LTVWWXITZWRJJV-GFCCVEGCSA-N	310.235	3.754	0	50	DHAA	
Fc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc1	4911734	DBOWECDEYPQEHI-UHFFFAOYSA-N	320.795	3.928	0	50	DHAA	
O=C(CSc1nc(-c2ccco2)n[nH]1)c1ccc(Cl)cc1	5731210	SYUJGOWWFRBILM-UHFFFAOYSA-N	319.773	3.693	0	50	DHAA	
Cc1cc(C)cc(-n2c(S)nnc2CCc2ccccc2)c1	6399896	IVXSQJRIWXHIRS-UHFFFAOYSA-N	309.438	3.958	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1cc(F)c(F)c(F)c1F	15004462	ZTJFFCAYWQQNMA-UHFFFAOYSA-N	305.177	3.774	0	50	DHAA	
Cc1sc(NC(=O)[C@@H]2CCCO2)nc1-c1cccc(Cl)c1	16602719	XHZKESKHUYFUIS-LBPRGKRZSA-N	322.817	3.889	0	50	DHAA	
CO[C@@H]1CCCN(Cc2nc(-c3ccccc3Cl)oc2C)C1	19113363	LTEAZARFJXZJBB-CYBMUJFWSA-N	320.820	3.914	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1ccccc1Cl)CC2	19537586	WJIRHUATTMPDPE-UHFFFAOYSA-N	317.816	3.916	0	50	DHAA	biogenic
c1cc(-c2ccn(C[C@H]3CCCO3)n2)cc(-c2nccs2)c1	23214049	RWTNAEWCIYRKBH-OAHLLOKOSA-N	311.410	3.853	0	50	DHAA	
OC[C@H]1CCCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C1	23280241	WVDADVYSGCYRMN-ZDUSSCGKSA-N	305.805	3.804	0	50	DHAA	
CCc1oc(C(=O)N2CCC[C@H]2CC)cc1CN(CC)CC	55099754	LOPRMLDDKBCRNJ-OAHLLOKOSA-N	306.450	3.698	0	50	DHAA	
Cc1nsc(NC(=O)N2CCC[C@H](c3ccccc3)CC2)n1	55327933	FTKXGUHAQHKZCS-AWEZNQCLSA-N	316.430	3.648	0	50	DHAA	
Cc1cccc(C)c1Oc1ncccc1CNC(=O)c1ccc[nH]1	67676334	VYBLEPGCEFQZNA-UHFFFAOYSA-N	321.380	3.749	0	50	DHAA	
O=C(N1CC[C@H]1c1ccc(F)cc1)C1(c2ccc(F)cc2)CC1	91444833	LUCLVWLCHZUJMT-KRWDZBQOSA-N	313.347	3.970	0	50	DHAA	
C[C@@]1(c2ccccc2)CCCN(C(=O)c2cnn3ccccc23)C1	91616349	JVLRBNBHXWKPIO-HXUWFJFHSA-N	319.408	3.528	0	50	DHAA	
C[C@@H]1CC(NC(=O)C(c2ccccc2)c2ccccc2)C[C@@H](C)O1	126361121	QEMIUZUHHTYXAY-HZPDHXFCSA-N	323.436	3.891	0	50	DHAA	
C[C@@H](C[C@H](O)c1ccco1)NC1CC(c2ccc(F)cc2)C1	128085464	WWDJGBZWGWABDQ-XNPDXQRHSA-N	303.377	3.767	0	50	DHAA	
Cc1ccc(NC(=O)c2c(C)c3ccccc3[nH]c2=O)c(C)c1	146397339	JIJPKCXTWUZRQP-UHFFFAOYSA-N	306.365	3.706	0	50	DHAA	
O=C(c1cc2sccc2[nH]1)N1CCc2[nH]c3ccccc3c2C1	188505068	OTPXAYVJYCIPFO-UHFFFAOYSA-N	321.405	3.909	0	50	DHAA	
Cc1[nH]c2ccc(C(=O)Nc3cc([C@@H]4C[C@@H]4C)n[nH]3)cc2c1C	194595873	BFXKDRZPHDFQGG-TVQRCGJNSA-N	308.385	3.884	0	50	DHAA	
Cc1ccc(CN(Cc2ccccn2)C[C@@H]2CCCO2)s1	216043264	TZOBXVYLQBPWHV-INIZCTEOSA-N	302.443	3.633	0	50	DHAA	
CCCN(Cc1cnc(C2CCCCC2)nc1)C[C@H]1CCCO1	216163913	LDVRUQYKSXPURL-GOSISDBHSA-N	317.477	3.915	0	50	DHAA	
CC(C)SCc1cccc(NC(=O)CC2CCNCC2)c1	236613247	PZTIZKKBHBCQEZ-UHFFFAOYSA-N	306.475	3.656	0	50	DHAA	
Cc1ccc(CN(C)C(=O)N[C@H]2CCCc3ccc(C)cc32)nc1	239637071	BIRHKNPQHWWSTP-IBGZPJMESA-N	323.440	3.917	0	50	DHAA	
O=C(c1ccc(Cl)nc1)N1CCC(F)(c2ccccc2)CC1	788787466	SNVBWKMAEIHHEB-UHFFFAOYSA-N	318.779	3.836	0	50	DHAA	
Cc1ccccc1OC[C@@H]1CCCN(Cc2c(C)n[nH]c2C)C1	1506422682	BNBRBAXHXRABKQ-QGZVFWFLSA-N	313.445	3.626	0	50	DHAA	
CN(Cc1cc2ccccc2[nH]1)[C@@H](CO)c1ccc(Cl)cc1	1652512046	GAWIYLHJXOOHIF-SFHVURJKSA-N	314.816	3.987	0	50	DHAA	
Cc1cccc2cc(-c3ccc(CN4CCNCC4)cc3)cnc12	2325857739	NGYYGAUHSMXXRQ-UHFFFAOYSA-N	317.436	3.615	0	50	DHAA	
COC(=O)c1cc(-c2ccc(NC(C)=O)cc2)nc2ccccc12	89961	VAALSUBKGWORHC-UHFFFAOYSA-N	320.348	3.647	0	50	DHAA	
COc1ccc(-c2nc3cc(N)ccc3o2)cc1Br	123051	HWWOENRGDFNVIY-UHFFFAOYSA-N	319.158	3.848	0	50	DHAA	
O=C(Nc1ccc(F)cc1F)c1ccccc1Br	254939	UNTCTLADWQYDDO-UHFFFAOYSA-N	312.113	3.980	0	50	DHAA	in-vitro
COc1ccc2occ(C(=O)c3ccccc3Cl)c(=O)c2c1	264999	RRTYRDHBQJHBKJ-UHFFFAOYSA-N	314.724	3.686	0	50	DHAA	
COc1ccc(CNC(=S)Nc2ccc(C)cc2C)cc1	306637	JTKBMIKCPAYNPZ-UHFFFAOYSA-N	300.427	3.799	0	50	DHAA	
Cc1cc(C)cc(NC(=S)NC(=O)c2ccc(F)cc2)c1	456366	WBRMOZCXEITDME-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
COc1ccccc1OCCCC(=O)N[C@@H](C)c1ccccc1	1892990	IDSIHGWHMSVIER-HNNXBMFYSA-N	313.397	3.732	0	50	DHAA	
O=C1CCCC[C@@H]1Oc1ccc2c3c(c(=O)oc2c1)CCCC3	2956761	RGFAFZQQHGKWEB-KRWDZBQOSA-N	312.365	3.562	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccc(NC(=O)CC)cc2)cc1	3294572	ZCCQBIIHTHKCQE-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2ccc(F)cc2)c1	12404395	FFXZGHZAWYPYGL-GFCCVEGCSA-N	314.360	3.606	0	50	DHAA	
COC[C@@H]1CCCCN1Cc1nc(-c2cccc(C)c2)oc1C	12571947	FTZCNBHJIYSKBF-KRWDZBQOSA-N	314.429	3.959	0	50	DHAA	
CC1(CCC(=O)N2CCO[C@@H](Cc3ccccc3Cl)C2)CC1	12711943	RMXXRJBRXXUOES-HNNXBMFYSA-N	321.848	3.690	0	50	DHAA	
CCn1c2c(c(SCc3ccccc3Cl)nc1=O)CCC2	28290015	OOZREYCDAQHEKI-UHFFFAOYSA-N	320.845	3.698	0	50	DHAA	
CN(C)CCOc1ccc(CNc2cccc3cccnc23)cc1	32519426	SQMLUZZRTUQNCH-UHFFFAOYSA-N	321.424	3.787	0	50	DHAA	
O=C(CCCSc1ccc(Cl)cc1)NC[C@H]1CCCO1	41778926	NQSHSGKREHIRRG-CYBMUJFWSA-N	313.850	3.508	0	50	DHAA	
CN(C(=O)C1CCN(Cc2ccccc2)CC1)c1ccccc1	44910263	GOVUANTXUSCFKV-UHFFFAOYSA-N	308.425	3.562	0	50	DHAA	
CC(C)(C)C[C@@H](NC(=O)c1ccc2[nH]cnc2c1)c1cccnc1	67983359	WESWZZMOHSPXSX-QGZVFWFLSA-N	322.412	3.865	0	50	DHAA	
Cc1csc(N2CCC([C@@H](O)CCc3ccccc3)CC2)n1	77376421	AKBKGLQPLAKAAB-KRWDZBQOSA-N	316.470	3.662	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)N(C)[C@H]2CCCc3ccccc32)c1C	82121680	KVSHHDPOMSQLOL-KRWDZBQOSA-N	324.424	3.984	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)c2ccc3scnc3c2)C1	82126635	UHAGNAVYFHFMKC-ZDUSSCGKSA-N	318.442	3.575	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N[C@H](C)c1ccccc1F	91595944	GSIADGZYBRHENF-CYBMUJFWSA-N	317.408	3.732	0	50	DHAA	
CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)O)c1	114450652	BXOPNHUQVVADJE-UHFFFAOYSA-N	306.383	3.855	0	50	DHAA	
Cc1nc(C)c(C(=O)Nc2nc3c(s2)CCCCCC3)o1	174746397	OBRVPWSZNVHMPS-UHFFFAOYSA-N	305.403	3.659	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(-c2ccc(C)o2)cc1)[C@H]1C[C@H](O)C1	244633723	GIJZXLQZYLBBGV-ULQDDVLXSA-N	313.397	3.534	0	50	DHAA	
O=C(O)c1csc(-c2ncc(C(F)(F)F)cc2Cl)n1	261494885	PSLFKGSMRGCXCO-UHFFFAOYSA-N	308.668	3.576	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@@H]2C[C@H]2c2cccnc2)n1	299751346	QLWPPQFJYIZJKO-XQLPTFJDSA-N	313.401	3.654	0	50	DHAA	
CC(C)Nc1ccc(C(=O)N2CCCC[C@@H]2c2ccco2)cn1	331935742	QGYWPPAEZSOIAV-OAHLLOKOSA-N	313.401	3.862	0	50	DHAA	
CC1(C)C[C@]1(C(=O)NCc1ccc2nc[nH]c2c1)c1ccccc1	426527659	DKWHYOTYFWDJAW-HXUWFJFHSA-N	319.408	3.547	0	50	DHAA	
Cc1ccc(NC(C)(C)C(=O)NCc2cnc(C)cc2C)cc1	584884385	NCHZPYQJYLDKGU-UHFFFAOYSA-N	311.429	3.514	0	50	DHAA	
COCc1ccccc1NCc1cnc([C@@H]2CCCO2)s1	677323101	QYPGLWSAXVGDAA-HNNXBMFYSA-N	304.415	3.753	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCc2n[nH]cc2[C@H]1C	906343493	ZIBLTSLTPHTSGJ-QOKNQOGYSA-N	323.440	3.748	0	50	DHAA	
CCCOc1ccc(CN(C)[C@@H](C)c2ccccn2)cc1CO	952968395	LMUJPFKZQOXBJE-HNNXBMFYSA-N	314.429	3.556	0	50	DHAA	
CCCC[C@@H]1CN(c2nnc(C(C)C)s2)C[C@H](C2CC2)O1	1529118528	LZXAYEBUZPNLRY-ZIAGYGMSSA-N	309.479	3.836	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccc(F)cc3F)C[C@H]2C1	1529119067	RWGPRTVVMYIJMN-MDBPOYHNSA-N	308.416	3.515	0	50	DHAA	
CCc1cccc2ccc(CNCc3ccccc3CO)nc12	1615616135	WRUMEISIADDQEE-UHFFFAOYSA-N	306.409	3.579	0	50	DHAA	
Cc1cccc2cc(-c3nccn3[C@H]3CC[C@H](O)CC3)c(O)nc12	1857690141	BRGZQZXVOPXULL-SHTZXODSSA-N	323.396	3.588	0	50	DHAA	
Cc1c(C(=O)OCC=C2CCOCC2)[nH]c2cc(F)ccc12	1875308236	VKWAZVKYELKXCP-UHFFFAOYSA-N	303.333	3.509	0	50	DHAA	
CCC[C@@H]1CCC[C@@H]1C(=O)Nc1cccn(C(C)(C)C)c1=O	2325823315	NKZCISAROXIQGE-KGLIPLIRSA-N	304.434	3.758	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2ccc3snnc3c2)cc1	95030	UWUGYLXWIXHZLP-UHFFFAOYSA-N	314.370	3.734	0	50	DHAA	
COc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC3(C)C)cc1	278062	HNUUQALCDNASOU-KRWDZBQOSA-N	308.381	3.975	0	50	DHAA	
C[C@@H]1C(c2cccs2)=[N+]([O-])[C@@](C)(c2ccc(Cl)cc2)N1O	304803	PNYRXTISNSZHDQ-BMIGLBTASA-N	322.817	3.667	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCC2	476956	KIQJJXPEIJJMPE-UHFFFAOYSA-N	319.382	3.567	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	1055620	KYGMALRYIQPTDJ-UHFFFAOYSA-N	309.243	3.686	0	50	DHAA	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)NC1CCCCC1	2432581	SJSAKMRPLFISLU-UHFFFAOYSA-N	319.836	3.996	0	50	DHAA	
Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCCO3)cc1F	2549266	ULFZSCQULPTABK-QPJJXVBHSA-N	313.328	3.557	0	50	DHAA	
O=C(Cc1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCO2	3597833	QPGMPMDQXOYVJQ-UHFFFAOYSA-N	324.163	3.903	0	50	DHAA	
CCCCOc1ccc(C(C)(C)CC)cc1S(=O)(=O)O	4831662	VTLDBKBNBYHONK-UHFFFAOYSA-N	300.420	3.800	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)Nc3cccc(C)c3)n2)cc1	6697510	SFPPMHMJFCCAFQ-UHFFFAOYSA-N	322.368	3.675	0	50	DHAA	
Cc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3CN(C)CC[C@H]32)cc1	6721907	CMQKORYZVNPMIX-UYAOXDASSA-N	320.436	3.752	0	50	DHAA	biogenic
COc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1	18176693	LCEZYCSYLHPTHC-UHFFFAOYSA-N	317.352	3.568	0	50	DHAA	
S=C1NCN(C2CCCCC2)CN1c1cccc(Cl)c1	20375623	WCEDYRWLCPSKHF-UHFFFAOYSA-N	309.866	3.584	0	50	DHAA	
Cc1cc(CN(C)Cc2c(C)n[nH]c2C)c2ccc(F)cc2n1	20998309	AVJKBSOOCNNVOF-UHFFFAOYSA-N	312.392	3.654	0	50	DHAA	
Clc1ccc(-c2ccc(CNCCCn3ccnc3)o2)cc1	35268962	MSBZEBYTJLNQFX-UHFFFAOYSA-N	315.804	3.976	0	50	DHAA	
Cc1nc2cc(CNc3ncnc4cc(F)ccc34)ccc2n1C	95355597	YFXKVSGRRYCZBS-UHFFFAOYSA-N	321.359	3.576	0	50	DHAA	
O=S(=O)(Cc1ccccc1C(F)(F)F)c1ccccc1	126140457	YRMWRPUEPRZGCJ-UHFFFAOYSA-N	300.301	3.679	0	50	DHAA	
CC(C)Oc1ccccc1NCc1nc(-c2cccs2)n[nH]1	158716909	PUNSJYMSQVCXCK-UHFFFAOYSA-N	314.414	3.933	0	50	DHAA	
CCN(C)[C@H]1CCN([C@@H](C)c2ccc(OC(F)(F)F)cc2)C1	170616798	JIIAKJLVXRYYLZ-JSGCOSHPSA-N	316.367	3.672	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1CCCOC1	170789766	ICRMHAOGFYKYJB-CQSZACIVSA-N	322.364	3.860	0	50	DHAA	
CC(C)c1c(NCc2cc[nH]n2)cnn1-c1ccccc1Cl	191730068	HWDZEFKZQZSNSG-UHFFFAOYSA-N	315.808	3.984	0	50	DHAA	
O=C(NCC(F)(F)F)N1CC2(CCCC2)c2cccc(F)c21	225458579	RAFSVLHSPAOGIE-UHFFFAOYSA-N	316.298	3.729	0	50	DHAA	
CC[C@H](NC(=O)C[C@H](N)c1ccccc1)c1ccc(Cl)cc1	237012031	VTCYOYGSVAYASX-IRXDYDNUSA-N	316.832	3.997	0	50	DHAA	
FC(F)(F)c1cnc(Br)cc1Br	238578035	JXXAAFRFHYSHIL-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
Cc1oc(C(C)C)cc1C(=O)NCc1noc2c1CCCC2	242100083	WEGALGYBENYIIK-UHFFFAOYSA-N	302.374	3.508	0	50	DHAA	
CCc1ccc(CN(C)C[C@H]2CCCN2Cc2ccccc2)nc1	244641277	GMROXNGTWGFHPI-OAQYLSRUSA-N	323.484	3.740	0	50	DHAA	
CC(C)(C)OC(=O)N[C@]1(C(=O)O)CC[C@H](c2ccccc2)CC1	252470017	MCJLMTMOGBGTAS-UJKQEGAGSA-N	319.401	3.692	0	50	DHAA	
Fc1cccc2c(Nc3ccc(N4CCCC4)nc3)ncnc12	252507730	WTBBPEDSOGWVMH-UHFFFAOYSA-N	309.348	3.508	0	50	DHAA	
CC(C)[C@@H](CNCc1ccc(F)c(Cl)c1)c1ccnn1C	252510694	ZOHNMMZGWDIIBU-CYBMUJFWSA-N	309.816	3.742	0	50	DHAA	
CC(C)NC1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1	268074169	GDTAGRWIVRUFLO-UHFFFAOYSA-N	319.449	3.916	0	50	DHAA	
CC(C)[C@]1(C)C[C@H]1NC(=O)N[C@H]1CCOC2(CCCCC2)C1	333997470	OVRVQCSUPDVHRX-UXLLHSPISA-N	308.466	3.602	0	50	DHAA	
O=C(c1cncc2ccccc12)N1CC[C@H](c2ccccc2)C1	365082828	QGOURFPWBOAHFN-KRWDZBQOSA-N	302.377	3.865	0	50	DHAA	
C[C@H](c1ccon1)N(C)C(=O)c1cccc(-c2ccc(O)cc2)c1	426361912	INIDMWWVOKQKNH-CYBMUJFWSA-N	322.364	3.880	0	50	DHAA	
CC(C)CCC[C@H](C)OC(=O)[C@H]1[C@@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904243	MKDSKFCTRNBGLV-GLRLOKQVSA-N	310.434	3.722	0	50	DHAA	
O=C(Nc1cccc2c1CCN2)C1CC(c2ccc(F)cc2)C1	637863070	YWSARPLLBHKUJS-UHFFFAOYSA-N	310.372	3.926	0	50	DHAA	
COCC1(CNC(=O)C2(c3ccccc3)CCCCC2)CCC1	824346930	LXCSUKPPVVZKCO-UHFFFAOYSA-N	315.457	3.821	0	50	DHAA	
CCOCCC(=O)Nc1cc(Cl)ccc1N1CCC[C@H](C)C1	952962594	GVCQDAKTENPRSH-ZDUSSCGKSA-N	324.852	3.941	0	50	DHAA	
O=C(OCC[C@@H]1CCCOC1)c1ccc2ccc(Cl)cc2n1	1875278427	YQEPTLNUEABOTE-LBPRGKRZSA-N	319.788	3.862	0	50	DHAA	
O=C(NCC1CCCCC1)c1cc(O)nc(-c2ccccc2)c1	1875336655	DQKGZSUGQZHHCY-UHFFFAOYSA-N	310.397	3.764	0	50	DHAA	
Cc1nc(-c2cccc(CN3CCC[C@@H]3C)c2)c2ccnc-2[nH]1	2325859306	UTQHCSPIPDHHOM-ZDUSSCGKSA-N	306.413	3.869	0	50	DHAA	
O=C(Nc1ccc2c(c1)ncn2-c1ccccc1)c1ccco1	350239	WSINSVBTMQLYKW-UHFFFAOYSA-N	303.321	3.871	0	50	DHAA	
Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)cc1	407837	WVLCOPWKNXKUDI-IAGOWNOFSA-N	308.360	3.872	0	50	DHAA	
COc1ccccc1C(=O)NCc1ccc(Cl)c(Cl)c1	461776	OQHJDEQABQNQNF-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(C)cc2)cc1	476959	NVWYIALHEHRVLV-MDWZMJQESA-N	309.365	3.824	0	50	DHAA	
COc1ccccc1NC(=O)[C@H](CC=C(Cl)Cl)C(C)=O	499246	AHWGYEKSMODDTP-SNVBAGLBSA-N	316.184	3.548	0	50	DHAA	
COC(=O)c1cn(C(=O)c2ccc(C)cc2C)c2ccccc12	514548	HFZUKMAHKKINNX-UHFFFAOYSA-N	307.349	3.733	0	50	DHAA	
COc1cccc(NC(=O)COc2ccc3ccccc3c2)c1	559795	TUIWZUKZHVZFPD-UHFFFAOYSA-N	307.349	3.866	0	50	DHAA	
O=C1C[C@@H](c2c(F)cccc2Cl)c2cc3c(cc2N1)OCO3	615851	CBMWMENHKUYWNI-SECBINFHSA-N	319.719	3.682	0	50	DHAA	
CC1(C)Oc2ccc(NC(=O)Cc3ccc(F)cc3)cc2O1	2997775	GYYFZNMJGKKGBU-UHFFFAOYSA-N	301.317	3.514	0	50	DHAA	
COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)no2)cc1	3907810	APMGZADCNQICAG-UHFFFAOYSA-N	322.364	3.622	0	50	DHAA	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1	10288163	GXRMHVRDKDVIII-UHFFFAOYSA-N	317.776	3.726	0	50	DHAA	
Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1	19366603	PTLFMGDNZYQISN-UHFFFAOYSA-N	321.251	3.988	0	50	DHAA	
Clc1ccc([C@@H](OC2CCNCC2)c2ccccn2)cc1	36451668	OTZYADIPHOGUDN-QGZVFWFLSA-N	302.805	3.593	0	50	DHAA	in-vitro
C[C@@H](Cc1ccsc1)NCc1c[nH]nc1-c1ccc(F)cc1	55393663	DKIJXHCUXWFYTF-LBPRGKRZSA-N	315.417	3.998	0	50	DHAA	
Cc1ccccc1NC(=O)CCN[C@@H](c1ncccc1C)C1CC1	65408567	IATXKKVCPOKIDY-HXUWFJFHSA-N	323.440	3.768	0	50	DHAA	
C[C@H](c1ccccc1-n1cccn1)n1ccnc1-c1ccco1	72158937	XGWAUHMOMNKVFH-CQSZACIVSA-N	304.353	3.938	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12	101573517	DDMPLNKPXYXIIP-VDUILEQBSA-N	306.203	3.680	0	50	DHAA	
CO[C@H](CNC(=O)NCc1cccs1)c1ccccc1Cl	123366526	BKSICJDIYKZUFZ-CQSZACIVSA-N	324.833	3.588	0	50	DHAA	
COc1ccc(CN2CC[C@@H](c3cnn(C)c3)C2)c2ccccc12	128543272	XTMAUWBISNHWCX-OAHLLOKOSA-N	321.424	3.571	0	50	DHAA	
CCCN(C(=O)c1cc(C)nc(O)c1)[C@H]1CCc2ccccc2C1	133448052	ALEFKVUTKBJBFH-SFHVURJKSA-N	324.424	3.505	0	50	DHAA	
CC[C@@H](OC1CCCCC1)C(=O)Nc1cccc2c1OCCO2	177930784	WPWVKMUHVWCRED-OAHLLOKOSA-N	319.401	3.524	0	50	DHAA	
C/C(=C\c1csc(-c2ccc3c(c2)OCO3)n1)c1cnccn1	187649932	FYHAFDIZQGKMMF-IZZDOVSWSA-N	323.377	3.889	0	50	DHAA	
COCC1(NC(=O)[C@]2(c3ccccc3F)CC2(C)C)CCCC1	215271013	SODRJCFPQWXKPU-LJQANCHMSA-N	319.420	3.569	0	50	DHAA	
CCO[C@@H]1C[C@H](N(C)Cc2csc(CC)n2)C12CCCC2	225384163	BSCLIKUOKSLGAP-LSDHHAIUSA-N	308.491	3.875	0	50	DHAA	
CC(C)(C(N)=O)c1ccc(NCc2sccc2Cl)cc1	225611543	NNUSYFLXMRFGQN-UHFFFAOYSA-N	308.834	3.777	0	50	DHAA	
O=C(c1cc(C2CC2)no1)N(CC(F)F)c1ccc(F)cc1	240871430	IKMXWCLYSDYVNA-UHFFFAOYSA-N	310.275	3.603	0	50	DHAA	
Cc1csc(C(=O)NC2CCN(CC(C)C)CC2)c1Cl	252505076	VNTZYYCRQKUVIQ-UHFFFAOYSA-N	314.882	3.560	0	50	DHAA	
CO[C@]1(C)CCCN(C(=O)Nc2ccc3cc[nH]c3c2)CC1	253432655	MFHCSMHBIOLSDX-QGZVFWFLSA-N	301.390	3.591	0	50	DHAA	
CC1CC(NC(=O)Nc2cnn(-c3ccccc3)c2C(C)C)C1	277334187	WSBWGKGZVYDAGA-UHFFFAOYSA-N	312.417	3.916	0	50	DHAA	
CCOC1CC2(CCN(C(=O)c3csc4c3CCCC4)C2)C1	286241529	MRAVGGJOLCVMBA-UHFFFAOYSA-N	319.470	3.658	0	50	DHAA	
Cc1nc(C2CC2)oc1C(=O)N(CC(F)F)c1ccc(F)cc1	408514828	XTICOTYXICDLDH-UHFFFAOYSA-N	324.302	3.911	0	50	DHAA	
Cc1ccc2[nH]c(C(=O)NCCCn3ccnc3C(C)C)cc2c1	426689023	BGHUKXPAUAATQD-UHFFFAOYSA-N	324.428	3.616	0	50	DHAA	
Fc1ccc(OC(F)F)c(CO[C@@H]2CCCc3c[nH]nc32)c1	664016158	NNFFFEZUCDBSEB-CYBMUJFWSA-N	312.291	3.744	0	50	DHAA	
Cc1ccccc1[C@@H](C)N(C)C(=O)c1cn2c(n1)CC[C@H](C)C2	857910553	LBEVIRRQPWPTRX-DZGCQCFKSA-N	311.429	3.607	0	50	DHAA	
Cc1ncccc1C(=O)N1C[C@H](C(C)C)O[C@H](c2ccccc2)C1	1529182761	ZNQQWFXJMVSTTF-MOPGFXCFSA-N	324.424	3.628	0	50	DHAA	
CCNC(=O)Cc1ccc(-c2cc(Cl)c(O)cc2F)cc1	1772711416	YSVJZTDFUXUCBL-UHFFFAOYSA-N	307.752	3.530	0	50	DHAA	
CC[C@H]1C[C@@H](n2ccnc2-c2ccc3ncccc3c2)CCN1	1857687078	KDCWURYVXNIBFP-IRXDYDNUSA-N	306.413	3.801	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H]1c1ccccc1)c1cc2c([nH]1)CCCC2	2325822540	AVNDZNQXHCYTFO-IAGOWNOFSA-N	308.425	3.817	0	50	DHAA	
N[C@H]1CCOc2c(-c3cnc(-c4ccccc4)nc3)cccc21	2325859981	SKLBFWIZYYWTDD-KRWDZBQOSA-N	303.365	3.593	0	50	DHAA	
c1ccc(Cc2ncoc2-c2cccn2-c2ncccn2)cc1	2356134675	XQJBQTLJWDECJP-UHFFFAOYSA-N	302.337	3.513	0	50	DHAA	
Cc1cc2ncn(C[C@@H](O)COc3c(C)cccc3C)c2cc1C	242846	LTFLIVFKVNIORO-QGZVFWFLSA-N	324.424	3.710	0	50	DHAA	
CCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCC)c1	2166574	OCHXAFDXWVMHQC-UHFFFAOYSA-N	320.437	3.838	0	50	DHAA	
O=C(CSc1ccc(F)cc1)Nc1cc(Cl)ccc1O	2881889	LUKUULZMZLTXQA-UHFFFAOYSA-N	311.765	3.916	0	50	DHAA	
COc1cccc(CN2CCCC[C@H]2c2cccnc2)c1OC	5393959	PVOQKCHJJSIZJF-KRWDZBQOSA-N	312.413	3.826	0	50	DHAA	
FC(F)(F)c1ccccc1CN1CCN(C2CCCC2)CC1	19789461	LRYPLCXKSMOJTK-UHFFFAOYSA-N	312.379	3.766	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccccc2)cc1C	20279071	FMYXQLLEYNASTD-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
Cc1ncc(CNc2cccnc2Oc2ccccc2F)n1C	32500613	AEMYBFFQLJLHCB-UHFFFAOYSA-N	312.348	3.667	0	50	DHAA	
Cc1ccc(CN2CCC[C@H](CNC(=O)C(C)(C)C)C2)cc1C	71278953	CSYFTMWGQACJIJ-GOSISDBHSA-N	316.489	3.678	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2CC[C@@H](c3ccccc3F)C2)s1	77419969	LSCFFSAEKVIRON-GFCCVEGCSA-N	317.385	3.720	0	50	DHAA	
CC(C)n1cc(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)cn1	77438672	OAWQDTIVYSLZCD-UHFFFAOYSA-N	322.412	3.750	0	50	DHAA	
O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCC[C@H](c2nc3ccccc3[nH]2)C1	110567705	HHHRWAHLTOYODF-VGWMRTNUSA-N	323.440	3.705	0	50	DHAA	
CCn1c(C(=O)NCCc2ccccc2)c(C)c2ccccc21	169859980	DZLFCXXDUPEWQF-UHFFFAOYSA-N	306.409	3.942	0	50	DHAA	
Cc1noc2ncnc(N[C@@H]3CCc4cc(Cl)ccc43)c12	193390544	IGOPLXNKFAEQPX-GFCCVEGCSA-N	300.749	3.679	0	50	DHAA	
COc1ccc(OC)c(CC(=O)N(C)c2cc(C)cc(C)c2)c1	193609069	GHSSPDRSZDVVBO-UHFFFAOYSA-N	313.397	3.526	0	50	DHAA	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](C)C[C@H]1c1ccccc1	286513758	ZCPCZCMEKRCHTL-UGSOOPFHSA-N	311.429	3.569	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@H](C)c3cccc(O)c32)nn1C(C)C	331942747	GTGHMFZNRBBBFC-LBPRGKRZSA-N	313.401	3.632	0	50	DHAA	
CC(C)Oc1ccc(CN2CCC3(CCOCC3)CC2)cc1	341988286	IJBWEXQZMWOZOI-UHFFFAOYSA-N	303.446	3.866	0	50	DHAA	
Cc1nocc1-c1nc2cc(Br)c(Cl)cc2[nH]1	402506381	CJEDIAVIFGAYOS-UHFFFAOYSA-N	312.554	3.942	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ncc[nH]1)N(C1CCC1)C1CCC1	615206253	SDPXRFBLIAQOLN-GOSISDBHSA-N	323.440	3.865	0	50	DHAA	
Cc1cc([C@H](C)N2Cc3cc(F)c(F)cc3C2)oc1C(=O)O	659796242	UKOBRRXOVPXHGE-VIFPVBQESA-N	307.296	3.641	0	50	DHAA	
C[C@@H](NC(=O)c1ccccc1C1(C)CC1)c1noc(C(F)F)n1	822512828	CWWNKXNYCODBFA-SECBINFHSA-N	321.327	3.550	0	50	DHAA	
Cc1cc2ncc([C@H](C)N[C@@H](c3ccccn3)C3CC3)c(C)n2n1	903338432	HULOXUVBPNEDIH-ORAYPTAESA-N	321.428	3.543	0	50	DHAA	
CN1Cc2ccccc2[C@@H]1CNc1nccc2ccc(F)cc12	2325857163	RHPWCRMFPIMBEI-SFHVURJKSA-N	307.372	3.973	0	50	DHAA	
Cc1cccc(Oc2ccc(NC(=O)CCC(=O)O)cc2)c1C	244148	SWLPPWIVUZBATG-UHFFFAOYSA-N	313.353	3.899	0	50	DHAA	
Cc1ccc(C(=O)CSc2nc(-c3ccco3)n[nH]2)cc1C	285720	TWPWIOPOTYHYES-UHFFFAOYSA-N	313.382	3.657	0	50	DHAA	
CCO[P@](=O)(O)[C@@H](Oc1ccccc1O)c1ccccc1	2479099	HUMJAVWEOUTXCZ-OAHLLOKOSA-N	308.270	3.692	0	50	DHAA	
COc1cc(C=O)cc(Cl)c1OCCOc1ccccc1	2874752	WZCDKHRHWAJNJB-UHFFFAOYSA-N	306.745	3.619	0	50	DHAA	
O=C(c1cc2cc(Br)ccc2o1)N1CCCCC1	4839944	IHCYUWXGGPIOME-UHFFFAOYSA-N	308.175	3.821	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1OCCc2ccccc21	4858300	YZPYIIQRBINMCO-HNNXBMFYSA-N	321.298	3.958	0	50	DHAA	
COC(=O)c1ccccc1NC(=S)Nc1cccc(C)c1C	6547407	OTTLRUOKISRLIL-UHFFFAOYSA-N	314.410	3.899	0	50	DHAA	
COC1CCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1	12757455	FMJSVIHXLPDVOH-UHFFFAOYSA-N	320.820	3.914	0	50	DHAA	
CCc1ccc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)s1	13328154	VTUFWNJMJJWOPZ-LLVKDONJSA-N	319.426	3.819	0	50	DHAA	
COc1ccc(CCN(C)Cc2sccc2C)cc1OC	19809285	FVZKGCABVJCACA-UHFFFAOYSA-N	305.443	3.748	0	50	DHAA	
Cc1ccc2c(c1)[C@@H]1OCC[C@H]1[C@H](c1ccc(C(=O)O)cc1)N2	35360456	YDXXSZYRMKTPCP-JCGIZDLHSA-N	309.365	3.938	0	50	DHAA	
Cc1cnn([C@@H](C)C2CC2)c1NC(=O)c1cc(C(C)C)no1	55041990	JIGJABMOZKUUGZ-NSHDSACASA-N	302.378	3.526	0	50	DHAA	
CN1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1	67910075	VDRDRJXAJKDRBN-UHFFFAOYSA-N	304.393	3.843	0	50	DHAA	
COc1ccc(CN2CC(c3ccccn3)C2)c2ccccc12	72127180	VQODRTPEESZMOE-UHFFFAOYSA-N	304.393	3.843	0	50	DHAA	
Cc1cc(N2CCC[C@H](Cn3ccnc3)C2)c2ccccc2n1	77378296	KZXUUKOYNGVJSF-MRXNPFEDSA-N	306.413	3.656	0	50	DHAA	
Cn1cc(C(=O)C(C)(C)NCc2ccccc2)c2ccccc21	96027463	RVILDSBORQZCSH-UHFFFAOYSA-N	306.409	3.929	0	50	DHAA	
FC(F)(F)c1ccc2sc(N[C@@H]3CCCOC3)nc2c1	109548809	DIXRPKKKYHJUNT-SECBINFHSA-N	302.321	3.906	0	50	DHAA	
COc1cccc(NC(=O)OC(C)(C)C)c1Br	143647104	OFFXYGJVQZFYKB-UHFFFAOYSA-N	302.168	3.805	0	50	DHAA	
CCS[C@H]1CCC[C@H]1NC(=O)c1c(F)cc(F)cc1F	178120022	SENTWPBGHBUFMH-NEPJUHHUSA-N	303.349	3.508	0	50	DHAA	
O=C(Cc1cccnc1)N1CCCCC[C@H]1c1cccc(F)c1	223181615	HXPJFDWCUPWZJA-SFHVURJKSA-N	312.388	3.907	0	50	DHAA	
Cn1nccc1CCN1CCCC[C@@H]1c1cc2ccccc2[nH]1	242242300	XTQUIJLMIDWNBL-LJQANCHMSA-N	308.429	3.671	0	50	DHAA	
Cc1nc2ccc(NC(=O)N3CCC(F)(F)CC3)cc2nc1C	244584399	CYPBEXSEFSIGEF-UHFFFAOYSA-N	320.343	3.510	0	50	DHAA	
C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1nc2ccccc2n1C(F)F	295232040	RXZZTHJMVRIRJH-VXGBXAGGSA-N	319.355	3.965	0	50	DHAA	
FC(F)(F)[C@H]1C2CCC(CC2)[C@@H]1c1nc(-c2cnccn2)no1	333577635	NJUUDZTVHSABEO-ZIUMLUTBSA-N	324.306	3.609	0	50	DHAA	
CC[C@H](C(=O)Nc1c[nH]nc1-c1nccs1)c1ccccc1	344531921	ZQAVADUENABJDH-LBPRGKRZSA-N	312.398	3.666	0	50	DHAA	
Clc1cc(-c2cncc(Br)c2)nc(Cl)n1	382726011	QFSDOJVDTCQRLR-UHFFFAOYSA-N	304.962	3.608	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)NCc1ccc(-n2cccn2)cc1	426475442	OTWLOUAFIHBHMU-KRWDZBQOSA-N	324.428	3.513	0	50	DHAA	
COc1cc(NC(=O)c2sccc2C2CC2)ccc1C(=O)O	455851833	DKUVLVPOYVJLBE-UHFFFAOYSA-N	317.366	3.585	0	50	DHAA	
O=S(=O)(Nc1ccccc1)c1csc(-c2ccccc2)n1	499490879	GGJFHCSGIABZQR-UHFFFAOYSA-N	316.407	3.611	0	50	DHAA	
CSC[C@@H]1CCCN(c2nccn3nc(C4CCC4)cc23)C1	601168064	NKSCLPYLGLVSQW-CYBMUJFWSA-N	316.474	3.576	0	50	DHAA	
Cc1ccc(CO)c(-c2ccc3c(c2)CNCC2(CCC2)O3)c1	906179700	XFRYWANDJNUVOD-UHFFFAOYSA-N	309.409	3.559	0	50	DHAA	
CCc1cnccc1[C@H](C)NC(=O)Nc1cncc(Cl)c1	932119562	PXYFJLHZKFBSGW-JTQLQIEISA-N	304.781	3.575	0	50	DHAA	
CC[C@H](C)n1nc(C)cc1NC(=O)c1cccc2c1CCC2=O	1529195150	GNRMUJDNYMFICE-LBPRGKRZSA-N	311.385	3.544	0	50	DHAA	
C[C@H](c1cccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)c1)N(C)C	1857674588	OSDGRQCLCUJAMI-OLMNPRSZSA-N	312.461	3.615	0	50	DHAA	
OCc1cccc(-n2ccnc2-c2ccc3ncccc3c2)c1	1857690672	KUVOYYFYVKKAEG-UHFFFAOYSA-N	301.349	3.580	0	50	DHAA	
O=C(Nc1c[nH]nc1C1CC1)c1ccc2[nH]c3c(c2c1)CCCC3	1875270451	XQMXAZGVOGFBBJ-UHFFFAOYSA-N	320.396	3.900	0	50	DHAA	
CC(C)C[N@]1C[C@@H]1COc1ccc(OCc2ccccc2)cc1	1875385501	USAWJSPVJPONDR-WIYYLYMNSA-N	311.425	3.985	0	50	DHAA	
CNC(=O)c1sc(Cc2ccccc2)nc1-c1ccccc1	2325821511	URUOHTLFNWGMJD-UHFFFAOYSA-N	308.406	3.761	0	50	DHAA	
Cc1cccc2[nH]c(=NCCc3ccc4n[nH]cc4c3)sc12	2325855285	QKYJTHGTYMIUII-UHFFFAOYSA-N	308.410	3.558	0	50	DHAA	
CN(C)c1cccc(C(=O)Nc2ccc(Br)cc2)c1	60783	WQPZBAZICYRQJL-UHFFFAOYSA-N	319.202	3.767	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)N[C@@H](C)c2ccccc2)c(C)c1	405890	NNZNKMDWSKHSEZ-HNNXBMFYSA-N	303.427	3.651	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)NCCc1cccc(Cl)c1	476829	GHNSSIXMRUTWGH-KRWDZBQOSA-N	317.816	3.856	0	50	DHAA	
CCCCCC[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	2097697	YKZYZRBKXDEHFI-HZPDHXFCSA-N	300.402	3.778	0	50	DHAA	biogenic
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21CC	5247805	WWYNJERNGUHSAO-SQDPYLFBSA-N	312.453	3.883	0	50	DHAA	in-vitro
COc1ccc(NC(=S)Nc2ccc3snnc3c2)cc1	13545757	SHDIITPJQCBHFQ-UHFFFAOYSA-N	316.411	3.509	0	50	DHAA	
NC(=S)N1N=C(c2cccs2)C[C@H]1c1ccc(Cl)cc1	13675242	JVXISXSBTWERJA-LBPRGKRZSA-N	321.858	3.796	0	50	DHAA	
CCOc1cc(CO)cc(Cl)c1OCc1cccc(F)c1	16225949	CSTDCHWINISWDC-UHFFFAOYSA-N	310.752	3.949	0	50	DHAA	
O=c1cc(O)c2sc(SCc3ccc(Cl)cc3)nc2[nH]1	65365517	ZSPNSVWCTXIADN-UHFFFAOYSA-N	324.814	3.636	0	50	DHAA	
O=C(NCc1ccncn1)Nc1ccc(C2CCCCC2)cc1	96148241	KWMKVIZHRALDKE-UHFFFAOYSA-N	310.401	3.846	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H]1CCc2cc(Br)ccc21	168923920	LFSNVJDYBBIPHH-GFCCVEGCSA-N	312.207	3.961	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1CCc2c(cccc2C(C)C)C1	190715587	SQJDRXSVAYMXRI-UHFFFAOYSA-N	312.413	3.542	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@H]2C[C@H]2C[C@H]3CC[C@H]2C3)[nH]n1	225406753	JYWCKWSBZKXGMB-MPTYRVRUSA-N	315.461	3.793	0	50	DHAA	
Cc1noc(C)c1C(C)(C)C(=O)N[C@@H]1CCc2ccc(F)cc21	225480077	WJPKIDVHPVPRAE-OAHLLOKOSA-N	316.376	3.512	0	50	DHAA	
CCN(Cc1ccc2[nH]ccc2c1)Cc1noc(CC(C)C)n1	241126086	JJKPRDQTFGPSGL-UHFFFAOYSA-N	312.417	3.772	0	50	DHAA	
C[C@@H]1CC[C@H](NC(=O)C[C@@H](O)CC(C)(C)C)c2ccccc21	253432325	XXDYTDPGGBKSQN-CPUCHLNUSA-N	303.446	3.928	0	50	DHAA	
Cc1oc2ccccc2c1CN1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21	261836993	IKBZFRRKUAWURK-COXVUDFISA-N	313.397	3.959	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)CCc2cscn2)CC12CCCCC2	458192884	PIWRIJAICQDGMJ-INIZCTEOSA-N	306.475	3.893	0	50	DHAA	
CS(C)(=O)=Nc1nc(-c2ccc(C(F)(F)F)cn2)cs1	1615616321	YABACMRHPHRDCX-UHFFFAOYSA-N	321.349	3.583	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)c1cc(C)cc(F)c1)C2	1704302560	PQHYDNCGWKEYFC-SJLPKXTDSA-N	305.393	3.555	0	50	DHAA	
Cc1cccc(-n2nc(C)nc2[C@H]2CCN(c3ccccc3)C2)c1	1875348422	QAJZZDCCSDTKBR-KRWDZBQOSA-N	318.424	3.878	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2NC(=O)c1ccc2ccccn12	2356165204	YCXNVIFDCCYPTH-ZDUSSCGKSA-N	311.410	3.512	0	50	DHAA	
Fc1ccc(CCNC2CCN(Cc3ccccc3)CC2)cc1	227527	ORGCUEOZBMFMGS-UHFFFAOYSA-N	312.432	3.622	0	50	DHAA	
COc1nc(C)ccc1-c1noc(-c2ccc(Cl)cc2)n1	498619	HQRPDMDXGZXOAZ-UHFFFAOYSA-N	301.733	3.769	0	50	DHAA	
CC(C)(C)NC(=O)c1ccccc1NC(=O)CCc1ccccc1	4814318	RPVDKNZSWVTKCQ-UHFFFAOYSA-N	324.424	3.786	0	50	DHAA	
Cc1ccc(-c2noc([C@H](C)NC(=O)c3cccs3)n2)cc1	4998278	YDJMIVBEUXYOEO-NSHDSACASA-N	313.382	3.598	0	50	DHAA	
O=C(O)[C@H](CCc1ccc(Br)cc1)C(F)(F)F	16159515	PCMHAMVZYDCSMG-VIFPVBQESA-N	311.097	3.645	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)Nc1ccnn1[C@H](C)C(C)C	63882570	JTDCPYPQBDQGSC-CYBMUJFWSA-N	317.437	3.692	0	50	DHAA	
O=C(c1cccc(Cn2cccn2)c1)N1CC[C@H]1c1cccs1	65406497	XPSJEMJKKHEIJB-INIZCTEOSA-N	323.421	3.580	0	50	DHAA	
CCn1ccnc1[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1	91987125	ANZXIPHFPXWBIL-OAHLLOKOSA-N	303.837	3.936	0	50	DHAA	
CC(C)(CNC(=O)N1CCc2ccccc2C1)c1cccs1	114533788	NBRUNGNPZFDJRF-UHFFFAOYSA-N	314.454	3.794	0	50	DHAA	
Cc1nc(C)c(CC(=O)N2CCc3ccc(F)cc3[C@@H]2C)s1	216510325	RJJDUFOFBZRQCZ-NSHDSACASA-N	318.417	3.587	0	50	DHAA	
O=C(/C=C/c1ccc[nH]1)O[C@H](c1cccc(F)c1)c1ccccn1	225608357	NQDLQPDKCHVRDG-JBVUFVISSA-N	322.339	3.895	0	50	DHAA	
Cc1nc2ccccc2n1CCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	241590464	PFDDXHSLZQMFRU-NLEPDTAZSA-N	309.457	3.759	0	50	DHAA	
COc1ccccc1C1CCN(CCc2csc(C)n2)CC1	252500806	TVQFHUZHTXUDTB-UHFFFAOYSA-N	316.470	3.882	0	50	DHAA	
CCC[C@@H]1C[C@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O	262961657	NUAKYFFJFZKNJJ-FZKQIMNGSA-N	323.392	3.970	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)c2ccc3c(c2)CCC3)c1	263323215	NZYQKNCMCUYNSW-LBPRGKRZSA-N	309.365	3.616	0	50	DHAA	
Cc1oc2ccccc2c1C(=O)NC1(CCO)CCCCC1	332239764	ILQYHLAQQOVYKR-UHFFFAOYSA-N	301.386	3.556	0	50	DHAA	
O=C(Nc1nc(-c2cccc(Cl)c2)cs1)C1=CCOCC1	354538961	HFVOJDMLZMGXFZ-UHFFFAOYSA-N	320.801	3.749	0	50	DHAA	
CC(C)(C)c1ccn(Cc2c(Cl)oc3ccccc23)c(=O)n1	622019465	XQZFZNRGZGLCSW-UHFFFAOYSA-N	316.788	3.989	0	50	DHAA	
Cc1ocnc1C(=O)NCC[C@H](c1ccccc1)c1ccco1	670454897	NXWZHGHDBXFDRQ-OAHLLOKOSA-N	310.353	3.528	0	50	DHAA	
CC[C@H]1c2ccccc2CN1C(=O)Nc1cc(C)cc(CN)c1	904519496	MJSCFGPBPQIVBY-SFHVURJKSA-N	309.413	3.953	0	50	DHAA	
CCc1onc(C)c1CN1CCC[C@H]1c1nc2ccccc2[nH]1	930626591	NGZIAQINJNCJQG-INIZCTEOSA-N	310.401	3.759	0	50	DHAA	
CC[C@@H](NCc1ccc(-c2cc[nH]n2)o1)c1nc(C)c(C)s1	952989030	GTZHJNHOWPCTPI-CYBMUJFWSA-N	316.430	3.984	0	50	DHAA	
CCn1nccc1-c1cc(Cl)cc(C)c1OC1CCNCC1	1875329723	FRHQJVNNQVASPJ-UHFFFAOYSA-N	319.836	3.663	0	50	DHAA	
Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1	196130	VNCJQOGUEXSZJB-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
CCCn1c([C@H](Cc2ccccc2)NC(C)=O)nc2ccccc21	201116	PWPDIWOEPXGOLW-SFHVURJKSA-N	321.424	3.866	0	50	DHAA	
CC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(F)c1	217283	OZJUGOAGORFWMH-LJQANCHMSA-N	308.356	3.801	0	50	DHAA	
COc1ccc(C(=O)COc2ccc(Br)cc2)cc1	461448	CIBRWNIPEOLDOV-UHFFFAOYSA-N	321.170	3.719	0	50	DHAA	
Cc1nc(NC(=O)CCc2ccccc2)ccc1Br	617963	UIZBXTSYACZJNP-UHFFFAOYSA-N	319.202	3.724	0	50	DHAA	
O=C(c1ccc(Br)s1)N1CCc2ccccc21	1055536	AELMVSUUKOEZEN-UHFFFAOYSA-N	308.200	3.714	0	50	DHAA	
CCCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(C)=O)c12	2811765	PVOTZBANMHRDQJ-ZDUSSCGKSA-N	302.370	3.800	0	50	DHAA	biogenic
COc1cccc(OCCOCCOc2ccc(Cl)cc2)c1	2991173	SRUJTKJAEWBOPS-UHFFFAOYSA-N	322.788	3.823	0	50	DHAA	
COc1cnc(SCc2ccc(C(C)(C)C)cc2)nc1O	4003220	BNJWJXCNWYBPBU-UHFFFAOYSA-N	304.415	3.781	0	50	DHAA	
CCOc1ccc(Br)cc1CNCc1ccncc1	6709835	ZTEDUCVGUNORFS-UHFFFAOYSA-N	321.218	3.533	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2F)c(OCC)c1	6731681	OSLAORGCYFLSJL-UHFFFAOYSA-N	303.333	3.875	0	50	DHAA	
CC(C)(C)NC(=O)c1cccc(NC(=O)NC2CCCCC2)c1	20116557	AKRDPLILCZDYRJ-UHFFFAOYSA-N	317.433	3.669	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1	36567539	MTSGHZFSFVEUJH-UHFFFAOYSA-N	308.381	3.904	0	50	DHAA	
O=C(OCc1ccccc1)N1CCC[C@@H]2c3ccccc3N[C@@H]2C1	44124264	JZSIIQOESZCDJD-IEBWSBKVSA-N	322.408	3.997	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)c1ccnc2ccccc12	55182591	IZGKNGCBKAUIQF-UHFFFAOYSA-N	308.385	3.792	0	50	DHAA	
c1cncc(NCCn2ccnc2-c2ccc3ccccc3n2)c1	72473525	UNLZPKVHJPDREG-UHFFFAOYSA-N	315.380	3.605	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCCO2)N(Cc1ccccn1)C1CC1	171383750	PLNZQRTUSXMPLN-UHFFFAOYSA-N	323.396	3.603	0	50	DHAA	
Cc1nc(CC(=O)N2CCCC[C@@H]2c2nccs2)c(C)s1	178033171	JCCHFTQFNUOVMB-CYBMUJFWSA-N	321.471	3.513	0	50	DHAA	
Cc1nc(N2CCOCC2)ccc1NCc1cc(Cl)cs1	193173701	KVZSNBAPIOKCKY-UHFFFAOYSA-N	323.849	3.554	0	50	DHAA	
Cc1nc(CC(=O)N2CC(C)(C)c3c(Cl)cccc32)cs1	194927614	OZCNBEHQWKZYOJ-UHFFFAOYSA-N	320.845	3.972	0	50	DHAA	
CNC(=O)c1ccc(CNc2cccc3ccc(C)nc23)cc1	237042786	MBPFCUXUFCMUIE-UHFFFAOYSA-N	305.381	3.515	0	50	DHAA	
Cc1cc(C(C)(C)C)cc(C)c1CN1CCC[C@H](C(=O)O)C1	237591942	LDFCHQLMFLTJJZ-HNNXBMFYSA-N	303.446	3.898	0	50	DHAA	
CN1[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1	239248148	YELFGIPNSMJKET-ZCZZTKKGSA-N	316.198	3.687	0	50	DHAA	
O=C(CCc1cccc(F)c1)N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	247758479	FVYKPUDWWFBAOV-NBZXXOOGSA-N	301.405	3.699	0	50	DHAA	
CCCO[C@H]1CCCN(C(=O)CCc2ccc(C)s2)CC1	290909609	WLUVKKXFDBASBV-HNNXBMFYSA-N	309.475	3.797	0	50	DHAA	
Cc1cc(CNC(=O)c2ccc(OC(C)C)cc2Cl)ccn1	457843390	LBSOHOROOOJAJG-UHFFFAOYSA-N	318.804	3.761	0	50	DHAA	
CCn1ncc(-c2ccccc2OCc2ccccc2)c1C(=O)O	534636231	GOCIMWUHFUIRNU-UHFFFAOYSA-N	322.364	3.847	0	50	DHAA	
Cc1cc(C(=O)NC[C@@H]2C[C@H]2c2cccnc2)c(C(F)(F)F)o1	614416725	IAXIWMXAFDHHOW-RYUDHWBXSA-N	324.302	3.535	0	50	DHAA	
O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1C(F)(F)F	637567737	KZXGUXBDJZTWFI-JTQLQIEISA-N	311.225	3.872	0	50	DHAA	
C[C@H](NC(=O)C1CCC1)c1nc2cc(Cl)c(Cl)cc2[nH]1	908874431	QDTQNDKBESQYLO-ZETCQYMHSA-N	312.200	3.847	0	50	DHAA	
Cc1ccc(N2CCC[C@@H](N[C@@H](C)Cc3ccccn3)C2)cc1	925169664	YQVXKCGLCQOHDJ-PKOBYXMFSA-N	309.457	3.580	0	50	DHAA	
COc1cccc(C)c1C(=O)N(C)CCSc1ccccc1	952981592	SMXNAKGQCHKRLJ-UHFFFAOYSA-N	315.438	3.868	0	50	DHAA	
c1ccc2nc(NC3CCC(N4CCCCC4)CC3)ncc2c1	1329492279	UQNKNDIQOHPAKD-UHFFFAOYSA-N	310.445	3.839	0	50	DHAA	
Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2CCC(=O)O)c(Cl)c1	2325762622	ZHZWOXWGQFBYNX-WFASDCNBSA-N	323.820	3.802	0	50	DHAA	
C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)OCCCCn2ccnc2)o1	2325779412	ALKBBDOOMQWKNO-ZCGHOXCVSA-N	314.385	3.636	0	50	DHAA	
CC(C)Cc1ccc(C(=O)NC[C@@H]2OCCc3ccccc32)cc1	68482	JZZJACGXDZURLM-FQEVSTJZSA-N	323.436	3.929	0	50	DHAA	
COc1c(C)c(C)c(OC)c(Br)c1Br	400273	OWYDPUOOCVUCTD-UHFFFAOYSA-N	324.012	3.846	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(F)cc2)cc1Br	442154	QHEWAGFBUXKCTM-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccccc1F	452479	NASDEPKIHOOHEE-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
C[C@H](NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1	477886	SMFHRZUUVXKWRZ-INIZCTEOSA-N	309.409	3.612	0	50	DHAA	
O=C(COc1ccccc1Cl)Nc1cccc2ncccc12	556642	GIWUHSYHDGFJGV-UHFFFAOYSA-N	312.756	3.906	0	50	DHAA	
O=C(NOCc1ccccc1)Nc1ccc(Br)cc1	583342	XNILIEIEXZSUES-UHFFFAOYSA-N	321.174	3.702	0	50	DHAA	
CCSc1nnc(NC(=O)c2oc3ccccc3c2C)s1	1054642	LMIXURFWBLPPMN-UHFFFAOYSA-N	319.411	3.957	0	50	DHAA	
Cc1nnc(NC(=O)c2ccccc2CCc2ccccc2)s1	1066215	DVGXOGIAKVJXLI-UHFFFAOYSA-N	323.421	3.884	0	50	DHAA	
O=C(/C=C/c1ccc2c(c1)OCO2)NCCCCc1ccccc1	2085419	UOQQKZWNNVFGNI-ZRDIBKRKSA-N	323.392	3.568	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C(=O)c1noc2c1CCc1ccccc1-2	2465927	RQMZBVZHJPYJPW-BETUJISGSA-N	310.397	3.843	0	50	DHAA	
Cc1cc(Br)cc(C)c1OCCCCN(C)C	2823483	WTJDIXPHKATLQB-UHFFFAOYSA-N	300.240	3.787	0	50	DHAA	
Clc1ccccc1COc1ccccc1CNc1ncn[nH]1	5649782	OVISCKFVTPSRGT-UHFFFAOYSA-N	314.776	3.649	0	50	DHAA	
COC(=O)c1ccc(CN2CCC[C@@H](Nc3ccccc3)C2)cc1	15070750	DHCBGSWHFHBXGZ-LJQANCHMSA-N	324.424	3.550	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc2ccccc2c1	16676941	UGUULXBAGBPGHP-OKILXGFUSA-N	303.427	3.791	0	50	DHAA	
CCc1nc2cc(NC(=O)[C@@H]3C[C@@H]4C=C[C@H]3C4)ccc2n1CC	19523214	HFWVASMTPXULES-VNHYZAJKSA-N	309.413	3.769	0	50	DHAA	
Cc1cc(OCC(=O)Nc2ccc3[nH]ncc3c2)ccc1Cl	20352455	YQBIULQWKITYPO-UHFFFAOYSA-N	315.760	3.542	0	50	DHAA	
COc1ccc(OC)c([C@H]2CC(O)=Nc3c2cnn3C(C)C)c1	71282595	YFEPTJQHIPQUMY-GFCCVEGCSA-N	315.373	3.605	0	50	DHAA	
COc1cccc([C@@H](O)[C@@H](c2ccccc2)c2ccccn2)c1	71767117	JKQIICOUQXAZEI-VQTJNVASSA-N	305.377	3.956	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC[C@@H]2CCN2CCCC2)cc1F	82166291	WGEOFGMOOGKYLC-QGZVFWFLSA-N	318.436	3.615	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)c1ccc2ccn(C)c2c1	95520098	VCNUJHUVBMKFSG-MRXNPFEDSA-N	323.396	3.760	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)CN1C(=O)Cc1c[nH]c2ncccc12	120616660	VKGKOHVNDUPZGC-PBHICJAKSA-N	319.408	3.510	0	50	DHAA	
Fc1ccc(CCNc2ncnc3cc(F)c(F)cc23)cc1	149520479	XLNZUHDTIBKLQH-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
Clc1ccc(-c2cnc(CN3CC[C@@]4(CCOC4)C3)o2)cc1	154012545	FLXBREMXNPROPI-QGZVFWFLSA-N	318.804	3.607	0	50	DHAA	
O=C(O)c1ccccc1Nc1nccc(Nc2ccccc2)n1	170621805	IDKNRSLFZUIDSW-UHFFFAOYSA-N	306.325	3.662	0	50	DHAA	
Cn1cc([C@H](NC(=O)C(C)(C)C)C(F)(F)F)c2ccccc21	263620164	IBDZNWDEBNAYDW-ZDUSSCGKSA-N	312.335	3.944	0	50	DHAA	
O=C(Nc1ccsc1Cl)N[C@@H]1CCCC12CCOCC2	282283467	QWKKZWNRUNEZEU-LLVKDONJSA-N	314.838	3.872	0	50	DHAA	
COc1ccnc(C(=O)N[C@@H](C)CC(C)(C)c2ccccc2)c1	604702929	DWFMFKBRJJBQLC-AWEZNQCLSA-N	312.413	3.576	0	50	DHAA	
Fc1cccc(-c2n[nH]cc2CN2CCC[C@H]2c2cccnc2)c1	826621359	MAFRLIICVFDBGL-SFHVURJKSA-N	322.387	3.948	0	50	DHAA	
CC1(c2cccc(-c3ccc4nccnc4c3)c2)CCNCC1	863713543	JJBCEHPWAUXIBW-UHFFFAOYSA-N	303.409	3.938	0	50	DHAA	
Clc1ccc(OCc2csc([C@@H]3CCCNC3)n2)cc1	887275646	MQYMANBTPJKYKW-LLVKDONJSA-N	308.834	3.843	0	50	DHAA	
CC(C)c1csc(CNCc2noc(-c3cccs3)n2)n1	952869665	MWJBAFVBTHGKHK-UHFFFAOYSA-N	320.443	3.668	0	50	DHAA	
COc1ccc(CN(C)[C@H](C)c2ccncc2)c(OC)c1C	952968368	MMEMKCWQQVLTCH-CQSZACIVSA-N	300.402	3.600	0	50	DHAA	
CCCc1nsc(NCc2cccc(-c3ccccn3)n2)n1	1615585403	DZUMYOLTOBNDOG-UHFFFAOYSA-N	311.414	3.560	0	50	DHAA	
COc1cc(S(=O)(=O)Nc2cc(C)cc(C)c2)c(C)cc1C	1875325373	WUBGFUYPFWYYQE-UHFFFAOYSA-N	319.426	3.730	0	50	DHAA	
Cc1nc(C)n([C@H](Oc2ccc(Cl)cc2)[C@@H](O)C(C)(C)C)n1	2049513542	XHGUARQXPWCCJY-HUUCEWRRSA-N	323.824	3.533	0	50	DHAA	
Cc1cnccc1CCN=c1ccc(-c2ccccc2Cl)n[nH]1	2325855297	RHTAPLNBUQYTGV-UHFFFAOYSA-N	324.815	3.577	0	50	DHAA	
C[C@@H]1C[C@@H](CO)CN(Cc2cccc3cc(Cl)ccc23)C1	2325855811	PRRSBHGZUGRQDA-ZIAGYGMSSA-N	303.833	3.944	0	50	DHAA	
Cn1cc2ccc(-c3cc(CN4CCCC4)ccc3F)cc2n1	2325857861	RRLACMBDUCLYGR-UHFFFAOYSA-N	309.388	3.975	0	50	DHAA	
C[C@@H](NCc1ccn(-c2ccccc2)n1)c1n[nH]c2ccccc12	2325859541	AGTZQIRIOQCHEP-CQSZACIVSA-N	317.396	3.599	0	50	DHAA	
CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC	27957	RFVQTPYTQBSEPF-UHFFFAOYSA-N	309.412	3.719	0	50	DHAA	
Brc1ccc2ncnc(NCc3ccco3)c2c1	101745	ZFEFHGVJONPFRV-UHFFFAOYSA-N	304.147	3.597	0	50	DHAA	
CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1	189778	GSHNBUJWHGCPFS-UHFFFAOYSA-N	310.305	3.819	0	50	DHAA	biogenic
CN(C[C@@H](O)COc1ccc2ccccc2c1)C1CCCCC1	307573	PCEJUSXAMGFALJ-LJQANCHMSA-N	313.441	3.844	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)CCCOc2ccccc2)s1	1795913	QYNSFKIRGHWHCW-UHFFFAOYSA-N	319.430	3.534	0	50	DHAA	
CC[C@@H](OC(=O)/C=C/c1ccccc1)n1nnc2ccccc21	5719134	VAFFAPHZLUQKJO-GZKZCVOOSA-N	307.353	3.597	0	50	DHAA	
O=C(O)Cc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1	9008355	SHDUUQWYFNJIAG-UHFFFAOYSA-N	313.740	3.888	0	50	DHAA	in-vitro
Cc1ccccc1CN1CCN(Cc2ccccc2Cl)CC1	19781627	FIEQJNZVIUKRLC-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
CCCN(Cc1cccc(Cl)c1)C(=O)Cc1ccccn1	55392951	BJQSUZUXTJUSTD-UHFFFAOYSA-N	302.805	3.716	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2ccc3[nH]ccc3c2)c1	55575596	OQFDEYVNZZIVKR-AWEZNQCLSA-N	307.397	3.575	0	50	DHAA	
Fc1ccc([C@@H]2c3nc[nH]c3CCN2CC2CC2)c(Cl)c1	67983130	FNTBGWVLEQZMFL-MRXNPFEDSA-N	305.784	3.560	0	50	DHAA	
Cc1c(CN(C)Cc2csc(-c3cccs3)n2)cnn1C	72409529	JZPWHWYJBXRMAD-UHFFFAOYSA-N	318.471	3.546	0	50	DHAA	
COc1ccc(OC(F)(F)C(F)(F)Br)cc1	146367715	WPESGYHELNOJSC-UHFFFAOYSA-N	303.049	3.655	0	50	DHAA	
COc1cccc(N[C@@H](CNc2ccnc(C)n2)C(C)(C)C)c1	170603323	DEBCQHDWSMHTMO-INIZCTEOSA-N	314.433	3.732	0	50	DHAA	
C[C@@H](c1ccccc1F)N(C)C(=O)CC[C@@H](N)c1ccccc1	170621411	RBYVKULDBPYXQI-KBXCAEBGSA-N	314.404	3.825	0	50	DHAA	
Cc1n[nH]c(C)c1CCCN(C)Cc1ccc2ccn(C)c2c1	216037796	KJVWWIRJEUMNHS-UHFFFAOYSA-N	310.445	3.583	0	50	DHAA	
Clc1ccc(CN(Cc2ccccn2)C[C@H]2CCCO2)o1	216336295	VVWNXSBMDVGITP-CQSZACIVSA-N	306.793	3.509	0	50	DHAA	
C[C@H](NCc1ccc(Cl)cn1)c1cccc(-n2ccnc2)c1	225547932	DOTAZFWKZWLLEV-ZDUSSCGKSA-N	312.804	3.772	0	50	DHAA	
C[C@@H](c1ccc(Br)cc1)N1CCC[C@](C)(CO)C1	241707098	QMOGJVSNJZOYSB-WFASDCNBSA-N	312.251	3.605	0	50	DHAA	
CC(C)n1ccc(NC(=O)N[C@H]2CCc3c(Cl)cccc32)n1	280548537	QUHSGQKGPDJSLZ-AWEZNQCLSA-N	318.808	3.926	0	50	DHAA	
C[C@H](NC(=O)C[C@@H]1C=CCC1)c1nc2ccccc2n1C(F)F	295232033	RXZZTHJMVRIRJH-NWDGAFQWSA-N	319.355	3.965	0	50	DHAA	
CC(C)c1noc([C@@H](NC2CCCCC2)C2CCOCC2)n1	328624471	JYLBOFNTFMASRK-HNNXBMFYSA-N	307.438	3.583	0	50	DHAA	
OC[C@H]1CN(c2ccnc3ccsc23)CC[C@H]1c1ccccc1	376259906	IFXUHOFEVDQTSX-CVEARBPZSA-N	324.449	3.899	0	50	DHAA	
Cc1cccc(C)c1OCCn1cccc(C(F)(F)F)c1=O	630095913	JKMOZGXVFLFBQB-UHFFFAOYSA-N	311.303	3.563	0	50	DHAA	
O=C(O)Cc1cccc(NC(=O)[C@@H]2CC[C@@H](c3ccccc3)C2)c1	630142537	BBDBIQCGWRTPGY-IAGOWNOFSA-N	323.392	3.836	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(C)nc(C)c1)c1nc(C)c(C)s1	822668807	GOWBKTWWASAJIE-CQSZACIVSA-N	303.431	3.653	0	50	DHAA	
O=C(NC[C@H]1CCCC2(CCC2)O1)c1c[nH]c2cccc(F)c12	832320957	NEJKNJUUEAOTOL-GFCCVEGCSA-N	316.376	3.529	0	50	DHAA	
Fc1ccc(C2=CCN(C3CSCCSC3)CC2)cc1	952863549	UNONYLIGAWFJIS-UHFFFAOYSA-N	309.475	3.763	0	50	DHAA	
CCSCc1nnc2sc(/C=C/c3ccccc3)nn12	1775972144	IPXNHBOVBHQWIS-CMDGGOBGSA-N	302.428	3.609	0	50	DHAA	
COC(=O)[C@H](Sc1ccc(C)cn1)c1cc(F)cc(F)c1	1875334223	FOCMTAZRELULBB-CQSZACIVSA-N	309.337	3.675	0	50	DHAA	
C[C@H]1C[C@H](c2ccccc2)CCN1C(=O)c1nccnc1Cl	1875367174	WKZCPHGACJHADC-GXTWGEPZSA-N	315.804	3.538	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@H]3C[N@@]3CC3CC3)cc2)cs1	1875381032	HZAUZRLDBFWLTC-DNVCBOLYSA-N	300.427	3.592	0	50	DHAA	
CN(Cc1cccc(OC(F)F)c1)Cc1n[nH]c2ccccc12	2325719729	ATAHXPOFPROVJY-UHFFFAOYSA-N	317.339	3.796	0	50	DHAA	
Cc1cncc([C@H]2CCN(c3nncc4cc(Cl)ccc34)C2)c1	2325802748	ZDRUJAIBUDWXIA-ZDUSSCGKSA-N	324.815	3.981	0	50	DHAA	
COc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1	30566	JQNSOCZUGNAXDT-UHFFFAOYSA-N	320.186	3.639	0	50	DHAA	biogenic
O=c1oc(-c2ccc(F)cc2)nc2ccc(Br)cc12	182083	OTJAUTNFYVXKAC-UHFFFAOYSA-N	320.117	3.757	0	50	DHAA	
O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(F)cc1	272498	JKZBCJRUOWFLEI-UHFFFAOYSA-N	319.279	3.645	0	50	DHAA	
CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1Cl	305566	MQOORJWQCUDYNM-UHFFFAOYSA-N	314.776	3.731	0	50	DHAA	
C[C@@H]1CCc2sc3ncnc(NCc4cccnc4)c3c2C1	306940	HGXAWAVMMSTKPL-LLVKDONJSA-N	310.426	3.823	0	50	DHAA	
CC(C)(C)Cc1nnc(NC(=O)CSc2ccccc2)s1	380363	YESKFWAINJGIKF-UHFFFAOYSA-N	321.471	3.858	0	50	DHAA	
COc1cc(SC)ccc1C(=O)Nc1ccc(N(C)C)cc1	455806	ZAETYBBSEKLIOO-UHFFFAOYSA-N	316.426	3.735	0	50	DHAA	
CC(=O)c1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1	610448	WDOHRJWHDXOIQW-UHFFFAOYSA-N	316.788	3.907	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1	815068	ZVCJWQSFQABMGN-UHFFFAOYSA-N	308.337	3.911	0	50	DHAA	
COc1ccc(C(=O)Nc2c(C)cc(O)c(Cl)c2C)cc1	1077309	NAXRBFBCQSWDMN-UHFFFAOYSA-N	305.761	3.923	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1	2700684	PXRIYEJLSGIHBQ-UHFFFAOYSA-N	308.381	3.583	0	50	DHAA	
O=C(NCc1cccs1)c1ccc(OC2CCCC2)cc1	2730407	LFBSLILRBZWYKV-UHFFFAOYSA-N	301.411	4.000	0	50	DHAA	
CCCNC(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12	4622684	ZJXCHMWHUVTGGQ-UHFFFAOYSA-N	320.392	3.554	0	50	DHAA	
CC[C@H](C)Sc1nnc(NC(=O)Cc2cccs2)s1	4731655	GSKYIUFNNGCKSY-QMMMGPOBSA-N	313.473	3.671	0	50	DHAA	
CNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1	6703993	XJJQWXWZBCBPLO-UHFFFAOYSA-N	309.768	3.786	0	50	DHAA	
Cc1ccc(C(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1	7720202	IGCRWYMQRUHRAL-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccccc2Br)C1	13746106	OESNGRAKCJNRDJ-PHIMTYICSA-N	311.223	3.959	0	50	DHAA	
c1ccc(Cn2cc(CNC[C@H]3CCCO3)c3ccccc32)cc1	16577729	MRUNHYFQUNONMV-LJQANCHMSA-N	320.436	3.958	0	50	DHAA	
CC[C@@H](C)c1ccccc1OCCCN1CCN(CC)CC1	20390441	WGLDNGJKCLVIFW-QGZVFWFLSA-N	304.478	3.607	0	50	DHAA	
CC(=O)c1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1	32105441	YWRZJOPTWHVEKM-UHFFFAOYSA-N	310.328	3.622	0	50	DHAA	
Cc1oc(-c2ccccc2Cl)cc1C(=O)NCc1ncc[nH]1	67739404	WVLFCXNXOVIQCV-UHFFFAOYSA-N	315.760	3.562	0	50	DHAA	
FC(F)(F)c1c(Br)cncc1Br	67802805	JIBJTVCSADFUPO-UHFFFAOYSA-N	304.891	3.625	0	50	DHAA	
COc1ccc(OC)c(-n2ccnc2[C@@H]2CCOC(C)(C)C2)c1	71748257	QKEFFDCURCMOHO-CYBMUJFWSA-N	316.401	3.562	0	50	DHAA	
CCCn1ncc(C(=O)N(C)[C@@H](C)c2nc(C)sc2C)c1C	82106515	PSICPNZIDWLMDB-NSHDSACASA-N	320.462	3.508	0	50	DHAA	
Clc1ccnc2c1c(Br)nn2[C@H]1CCCCO1	95631121	QKUFHSZAFGCBAQ-MRVPVSSYSA-N	316.586	3.546	0	50	DHAA	in-vitro
CCN(CC)[C@H]1CCN(C(=O)Nc2ccc(C)cc2Cl)C1	96179598	BTJPRCLRVJRLQG-ZDUSSCGKSA-N	309.841	3.596	0	50	DHAA	
CC[C@H](c1cccnc1)N(C)C(=O)c1ccccc1-c1ncc[nH]1	97213201	SODOTYBFTVXJCU-QGZVFWFLSA-N	320.396	3.695	0	50	DHAA	
Cc1ccccc1-c1ncc(CN2[C@H]3CC[C@@H]2C[C@H](O)C3)s1	102067721	ITRKOYKIXBKGKW-FICVDOATSA-N	314.454	3.606	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(CCN2C[C@@H]3CCC[C@H]3C2)CC1	170591399	HCXJQDCEPZSZKN-IRXDYDNUSA-N	322.493	3.756	0	50	DHAA	
C[C@H]1c2ccccc2O[C@H]1C(=O)Nc1cc(-c2ccccc2)on1	175864619	HYRFNZNNJXBJNS-KPZWWZAWSA-N	320.348	3.845	0	50	DHAA	
CC(C)(C)OC(=O)N1CCNc2ccc(C(F)(F)F)cc21	211237883	URNHZZHPSDGREX-UHFFFAOYSA-N	302.296	3.872	0	50	DHAA	
Cc1nc(CCNC(=O)[C@@H]2C[C@H]2c2ccccc2)sc1Cl	218869497	PWSYRRIKGSZJEP-QWHCGFSZSA-N	320.845	3.567	0	50	DHAA	
CCN(Cc1cnn(C(C)C)c1)C(=O)c1ccc2cc[nH]c2c1	222222684	VMVLEXIUSLCEPI-UHFFFAOYSA-N	310.401	3.608	0	50	DHAA	
O=C(Cn1ccc2ccccc21)Nc1cccc2cnccc12	225513607	OXJOAWRQRKNZDZ-UHFFFAOYSA-N	301.349	3.828	0	50	DHAA	
CC(C)c1ccc(NC(=O)N2CC[C@H]([C@@H]3CCOC3)C2)cc1F	242389236	ZVIYJHQOQVXPNK-UONOGXRCSA-N	320.408	3.839	0	50	DHAA	
Cc1nc2c(s1)[C@H](Nc1ncnc3sccc13)CCC2	302024656	JYLNPXJSFDGQHA-LLVKDONJSA-N	302.428	3.946	0	50	DHAA	
C[C@H](NC[C@@H](c1ccco1)N1CCCC1)c1ccncc1Cl	421805257	WJJHOLNCIQZDAD-BBRMVZONSA-N	319.836	3.816	0	50	DHAA	
CCC1CCC(N(C)C(=O)N[C@@H](C2CCOCC2)C2CC2)CC1	651245692	XESPISUPQYYQLN-IUPXNIOVSA-N	322.493	3.802	0	50	DHAA	
Cc1cc(Cc2noc(-c3cscc3C(F)(F)F)n2)no1	857086006	PZOJNUOUTRICNM-UHFFFAOYSA-N	315.276	3.704	0	50	DHAA	
C[C@H]1CCC(=O)N1c1cccc(NC(=O)c2ccsc2)c1	952975352	PLVOWSVSACHLJJ-NSHDSACASA-N	300.383	3.516	0	50	DHAA	
CO[C@]1(C)CCCN(C(=O)Nc2ccc3nscc3c2)CC1	1615613235	GUAFQLRNZXLNQP-MRXNPFEDSA-N	319.430	3.719	0	50	DHAA	
FC1(F)CC[C@@H](c2noc(C3CCN(CC4CC4)CC3)n2)C1	1875285941	HMFCJWUZEBPNGH-CYBMUJFWSA-N	311.376	3.562	0	50	DHAA	
Cc1ccccc1C[C@@H](CO)N[C@@H](C)c1cccc2cccnc12	2325773811	HPHQJHRSAQNULG-LPHOPBHVSA-N	320.436	3.797	0	50	DHAA	
O[C@H]1CCN(c2ccc(-c3ccc(F)c4cnccc34)cc2)C1	2325854968	BNTMDORKANNMHF-HNNXBMFYSA-N	308.356	3.612	0	50	DHAA	
COc1ccc(/C=C/C(=O)NCc2ccc(Cl)cc2)cc1	211228	XLWNNXISPQAFIX-IZZDOVSWSA-N	301.773	3.678	0	50	DHAA	
OC(COc1ccc(Cl)cc1)COc1ccc(Cl)cc1	1677325	UZKMXACRVHXSAQ-UHFFFAOYSA-N	313.180	3.812	0	50	DHAA	biogenic
OCCSc1ccc(Oc2ccc(SCCO)cc2)cc1	2023267	NRWFHZZLBRHELR-UHFFFAOYSA-N	322.451	3.648	0	50	DHAA	
CCNc1cc2oc(=O)c(CN3CCCCC3)c(C)c2cc1C	4913334	ADTOWLHXCACTNC-UHFFFAOYSA-N	314.429	3.828	0	50	DHAA	
CC(C)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	5121335	PTWUMEBUFBGWGH-UHFFFAOYSA-N	315.438	3.952	0	50	DHAA	
CCCCNC(=O)Nc1ccccc1C(=O)Nc1ccccc1	5951502	CBOGHBLPTHZARN-UHFFFAOYSA-N	311.385	3.861	0	50	DHAA	
Cc1nc(N2CCc3ccccc32)nc2c1C(=O)CC(C)(C)C2	10156837	MAGNMWAOHCCPNJ-UHFFFAOYSA-N	307.397	3.634	0	50	DHAA	
COc1cccc(CC[C@H]2CCCN(C(=O)C3(C)CC3)C2)c1	12314517	DOEQZMIJNXGXHK-MRXNPFEDSA-N	301.430	3.667	0	50	DHAA	
O=C(Nc1ccccc1)Nc1cccc(C(=O)N2CCCC2)c1	14559659	JIFQZBBGANOPIZ-UHFFFAOYSA-N	309.369	3.567	0	50	DHAA	
Cc1cc(C)c(C)c(C(=O)NCc2cnc3c(C)cccn23)c1C	55108846	NJXSOFMDFWNDIR-UHFFFAOYSA-N	321.424	3.806	0	50	DHAA	
Cc1nc(CN2CCC[C@H](CCc3ccc(F)cc3F)C2)c[nH]1	55109197	CVWDHFNUGNRUIF-CQSZACIVSA-N	319.399	3.841	0	50	DHAA	
COc1ccccc1CN1CCN(c2cccc(Cl)c2)CC1	55543455	QSHYHAPZDGXGSI-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
O[C@@H]1CN(Cc2ccccn2)CC[C@H]1c1ccc2ccccc2c1	67713664	DNSFNBTTWBROTN-LEWJYISDSA-N	318.420	3.585	0	50	DHAA	
CC(C)(C)n1nc(C2CC2)nc1[C@@H](O)c1cccc(Cl)c1	96138540	JZLBTACJPRSJCX-ZDUSSCGKSA-N	305.809	3.646	0	50	DHAA	
Cc1noc([C@H](NC(=O)c2cccc3ccccc23)C(C)C)n1	112055588	APZOIAUOJWHNBR-MRXNPFEDSA-N	309.369	3.658	0	50	DHAA	
C[C@@H](CC(=O)Nc1cc(CN(C)C)ccn1)C1CCCCC1	176914807	ZABCELCWVOXPSU-AWEZNQCLSA-N	303.450	3.688	0	50	DHAA	
Cc1nnsc1CN(C)Cc1ccc([C@@H]2CCCCO2)s1	219668990	DYEAWWDMYHGXRT-ZDUSSCGKSA-N	323.487	3.782	0	50	DHAA	
O=C(NC[C@H]1C[C@H]2C=C[C@H]1C2)Nc1ccc(Br)cc1	225389469	ZTMRIRHCLMRKGW-SDDRHHMPSA-N	321.218	3.783	0	50	DHAA	
COC(=O)C(C)(C)N(Cc1ccccc1)Cc1cccc(F)c1	225843948	DXODJVGXRABYIP-UHFFFAOYSA-N	315.388	3.780	0	50	DHAA	
CCOC(=O)c1ccc(-c2ccccc2)nc1N1CCCCC1	263623855	LHTJMLWKVAHGDW-UHFFFAOYSA-N	310.397	3.916	0	50	DHAA	
COCC(C)(C)NC(=O)c1cc(C(F)(F)F)ccc1Cl	625160989	PMIQJWPWLYYOIA-UHFFFAOYSA-N	309.715	3.514	0	50	DHAA	
O=C(O)c1cc(/C=C/c2ccc3nc[nH]c3c2)nc2ccccc12	1875323792	UKVJVLHGHQRSPD-FNORWQNLSA-N	315.332	3.980	0	50	DHAA	
CC[C@H](NC[C@H](CO)Cc1ccccc1C)c1ncccc1C	2325745905	ZOHNZXWIJLADSE-MJGOQNOKSA-N	312.457	3.590	0	50	DHAA	
c1ccc(-c2cccc(-c3cn(CCN4CCCC4)nn3)c2)cc1	2325857093	OTQCMZKXAGVHCI-UHFFFAOYSA-N	318.424	3.708	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2ccc(F)c(Cl)c2)c1	29932	NSPCVNMBGSKNTO-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
COc1ccccc1CNC(=O)CSc1ccc(Cl)cc1	51672	PSSUSOUZANHKIJ-UHFFFAOYSA-N	321.829	3.757	0	50	DHAA	
Cc1ccc([C@@H]2C[C@@H](c3cccc(F)c3)n3ncnc3N2)cc1	222177	BTHQEIRJINLYCC-IRXDYDNUSA-N	308.360	3.872	0	50	DHAA	
O=C(Nc1ccccc1C(=O)O)c1ccc(Cl)c(Cl)c1	395835	LYZHACBAFNUCLH-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
COc1ccccc1CNC(=O)c1c(Cl)cccc1Cl	437990	DEUWODGPNZVHFA-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
CCOC(=O)c1ccc(NC(=S)Nc2cccc(F)c2)cc1	619596	CAHKYMOSLSMLER-UHFFFAOYSA-N	318.373	3.811	0	50	DHAA	
C[C@@H](NC(=O)c1sc2ccccc2c1Cl)[C@H]1CCCO1	1054586	ZPOLVNPAJUQHAV-MWLCHTKSSA-N	309.818	3.852	0	50	DHAA	
CN(Cc1nc(-c2ccccc2)no1)C(=O)CCC1CCCC1	4943871	OALBTJZUPUFODO-UHFFFAOYSA-N	313.401	3.665	0	50	DHAA	
COP1(OC)=NP(OC)(OC)=NP(OC)(OC)=N1	5320410	CNQBXJDCTHCEFG-UHFFFAOYSA-N	321.147	3.717	0	50	DHAA	in-vitro
CC[C@H](C)NC(=O)c1cccc(NC(=O)c2cccs2)c1	12404277	HTIKSXAJMVSYPM-NSHDSACASA-N	302.399	3.529	0	50	DHAA	
CCC(=O)N1CCO[C@H](CC(c2ccccc2)c2ccccc2)C1	12458870	SUQSZGDGHMGWNM-LJQANCHMSA-N	323.436	3.846	0	50	DHAA	
Cc1cc(=O)[nH]c2ccc(-c3ccc4[nH]c(=O)cc(C)c4c3)cc12	16998207	GGFRRAFMHGHDCM-UHFFFAOYSA-N	316.360	3.653	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1C	32912970	BMLNNBFEXDMVML-UHFFFAOYSA-N	305.381	3.801	0	50	DHAA	
Cc1noc(C)c1CN(C)C(=O)c1oc2c(F)cccc2c1C	46408002	FKLUXUWBITXYHQ-UHFFFAOYSA-N	316.332	3.757	0	50	DHAA	
Cc1cc(N(C)Cc2cccc3cnccc23)n2nc(C)cc2n1	72418571	URVDABSHGBOMEG-UHFFFAOYSA-N	317.396	3.531	0	50	DHAA	
O=C(Nc1ccc(Cl)nc1)N1CCCC[C@@H]1c1cccnc1	95524184	HPARKSJEQHZZSN-CQSZACIVSA-N	316.792	3.889	0	50	DHAA	
CCc1ccc(CN[C@@H](C)c2cccc(N3CCCC3=O)c2)o1	131269324	WYKIITNSRKMDEV-AWEZNQCLSA-N	312.413	3.820	0	50	DHAA	
Cc1csc(CN(C)C(=O)N[C@H]2CCCc3sccc32)n1	136583522	VKBRQNIIWDTCPB-LBPRGKRZSA-N	321.471	3.732	0	50	DHAA	
C[C@@H](NC(=O)c1cc2c(F)cccc2[nH]1)c1ccc(Cl)cn1	170605931	GWYFUJFAUKEGSX-SECBINFHSA-N	317.751	3.846	0	50	DHAA	
CSc1ccc(C)c(C(=O)N2CCO[C@@H](c3ccco3)C2)c1	176725631	IIRIQCIMCQXRSS-MRXNPFEDSA-N	317.410	3.524	0	50	DHAA	
c1ccc(-n2ccc(CNc3nnc(C4CCCCC4)o3)n2)cc1	181628779	VLDCMCGGCMZZAL-UHFFFAOYSA-N	323.400	3.915	0	50	DHAA	
CC(C)[C@@H](NC(=O)c1cccc(OC(F)F)c1)c1cccnc1	223864544	CMYQBXUHFIMBEG-OAHLLOKOSA-N	320.339	3.810	0	50	DHAA	
CC(=O)Nc1ccc(CN[C@H](C)c2cnn(C(C)C)c2C)cc1	252537068	KFJGJXHOJQENIV-CYBMUJFWSA-N	314.433	3.582	0	50	DHAA	
CC(=O)NC(C)(C)C[C@H](C)NC1(c2ccc(Cl)cc2)CC1	534670177	OTWDAOOGMNUXJH-LBPRGKRZSA-N	308.853	3.612	0	50	DHAA	
O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CCCCC1	931812452	FGMJFMMCJPFUBD-UHFFFAOYSA-N	322.821	3.876	0	50	DHAA	
CCc1ccc(CN2CCC([C@@H](O)c3cccs3)CC2)nc1	952985227	ABGAIPXUHZFAMP-GOSISDBHSA-N	316.470	3.651	0	50	DHAA	
CC(C)C[N@]1C[C@H]1COc1ccc(OCc2ccccc2)cc1	1875385498	USAWJSPVJPONDR-GHTZIAJQSA-N	311.425	3.985	0	50	DHAA	
c1cc(CN[C@H]2CCCc3sccc3C2)cc(-c2nc[nH]n2)c1	2325773778	CFJBMTUJZFUSFZ-INIZCTEOSA-N	324.453	3.570	0	50	DHAA	
C[C@@H](CC(F)F)N(C)C(=O)c1cc2c(s1)CC(C)(C)C2	2325790116	OECPPMCEXSBMTP-VIFPVBQESA-N	301.402	3.989	0	50	DHAA	
CC(C)=CCC[C@@]1(C)OC(=O)N(CCc2ccccc2)[C@]1(C)O	49538	KRGZVMNZSNHJRZ-RTBURBONSA-N	317.429	3.895	0	50	DHAA	
Cc1ccc(C(=O)Nc2ncnc3sc4c(c23)CCC4)cc1	312350	CQGCWGRCRGKMBF-UHFFFAOYSA-N	309.394	3.741	0	50	DHAA	
CC[C@H](C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1	352630	BHIJZTRBCQZDRH-NSHDSACASA-N	315.808	3.738	0	50	DHAA	
CCOc1cccc(C(=O)Nc2c(C)ccc3nsnc23)c1	373687	MZGVEBUFWMTHPR-UHFFFAOYSA-N	313.382	3.651	0	50	DHAA	
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccco1	569642	HNDQZDSKUFOCIZ-UHFFFAOYSA-N	305.293	3.735	0	50	DHAA	
Cc1cccc(N2CCN(C(=O)c3cc(C)oc3C)C[C@H]2C)c1	999806	TXIJPKOVTIIBAP-CQSZACIVSA-N	312.413	3.556	0	50	DHAA	
CCc1ccc(NC(=O)c2ccn(COc3ccccc3)n2)cc1	2799670	MXPVUWDGELDMHK-UHFFFAOYSA-N	321.380	3.734	0	50	DHAA	
CCOc1cccc(OCCOCCOc2ccc(F)cc2)c1	4701792	CIDLAJKDXOKNOC-UHFFFAOYSA-N	320.360	3.699	0	50	DHAA	
C[C@@H](Oc1ccccc1Br)C(=O)Nc1ccccc1	4870345	AAJCPWWHBNGUCF-LLVKDONJSA-N	320.186	3.855	0	50	DHAA	
Clc1cccc(Cl)c1CN1CCN(c2ccccn2)CC1	4988786	DWJLBHIIBNJDGM-UHFFFAOYSA-N	322.239	3.711	0	50	DHAA	
O=C(Nc1ccccc1F)OC[C@@H]1CCCN2CCCC[C@@H]12	5731320	HVIUQKDBHLZZEJ-BBRMVZONSA-N	306.381	3.639	0	50	DHAA	
CCCN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1	13325985	NMBLRXJNEFHDJP-UHFFFAOYSA-N	315.244	3.598	0	50	DHAA	
CCCCN1CCCC[C@@H]1C(=O)Nc1ccc2c(c1)CCCO2	22078717	FVMXKUBHEQLGFD-QGZVFWFLSA-N	316.445	3.605	0	50	DHAA	
Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1	30831063	DOHYJCWFDGQKLT-UHFFFAOYSA-N	315.417	3.798	0	50	DHAA	
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C	59740070	BXBKSOVNQDYTIL-OAHLLOKOSA-N	316.445	3.527	0	50	DHAA	
OCc1ccc(-c2nccn2Cc2cc3ccccc3s2)o1	71764652	BYEJZYLIWIOKAO-UHFFFAOYSA-N	310.378	3.898	0	50	DHAA	
CCOc1ncccc1-c1ccc(-c2nc(CC(C)C)no2)cn1	72168788	HYCSBXILWLCMAF-UHFFFAOYSA-N	324.384	3.791	0	50	DHAA	
Cc1nc([C@@H](C)N2CCCC2)n(-c2cccc(C(F)(F)F)c2)n1	96139949	HRHDKTJPVOWEMW-LLVKDONJSA-N	324.350	3.751	0	50	DHAA	
CC(C)c1nc(CN(Cc2ccccc2)C[C@@H]2CCCO2)co1	97604233	RYEPIXSIBITFLY-SFHVURJKSA-N	314.429	3.979	0	50	DHAA	
Cc1ccc(C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2C)cc1	100561325	ZMUVORCGKJLUTQ-YJBOKZPZSA-N	307.393	3.672	0	50	DHAA	
COc1c(C)ccc(NC(=O)NC2Cc3ccccc3C2)c1C	184180046	HOXXYCWMXCYTEY-UHFFFAOYSA-N	310.397	3.601	0	50	DHAA	
C[C@@H](C1CC1)n1cc(NC(=O)N[C@H]2CCCc3occc32)cn1	189722046	VPCIUZJABTZMSB-NHYWBVRUSA-N	314.389	3.646	0	50	DHAA	
COc1cccc(CN2CCC[C@H]2C[C@H](O)c2ccco2)c1F	192960967	GBVDIVXMYJJNND-GJZGRUSLSA-N	319.376	3.515	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](N[C@@H](c1cccnc1)c1ncc[nH]1)CCC2	195085796	NFHPSMSZWNJHII-OALUTQOASA-N	318.424	3.870	0	50	DHAA	
CN(Cc1ccc2cc(Cl)ccc2n1)C[C@H]1CCCCO1	215135115	YJSHHFDFEYHPJX-MRXNPFEDSA-N	304.821	3.889	0	50	DHAA	
FC(F)(F)c1cnc(NCc2ccnn2-c2ccccc2)s1	225429391	XOWOEBVEJHIPDL-UHFFFAOYSA-N	324.331	3.960	0	50	DHAA	
Cc1[nH]c2ccccc2c1[C@H](C(=O)O)N1C[C@H](C)C[C@@H](C)C1	229867580	GNXKVWAKDKEQPL-PSTGCABASA-N	300.402	3.580	0	50	DHAA	
Cc1ccc([C@H]2CCN(C(=O)CCc3ccccn3)C2)c(C)c1	279698550	OMHWGHHTJCLCFO-KRWDZBQOSA-N	308.425	3.647	0	50	DHAA	
c1ccc(C2CC(NC3CCN(c4ccncc4)CC3)C2)cc1	298466248	ORTNTHINWHVOEV-UHFFFAOYSA-N	307.441	3.586	0	50	DHAA	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1coc(Br)c1	344220432	GWVUMAIRGAFNCH-WCABBAIRSA-N	300.196	3.597	0	50	DHAA	
CC1(C)C[C@H](c2nc(-c3ccncc3)no2)c2ccccc2O1	351191520	YXJZVQIYRFTWLN-AWEZNQCLSA-N	307.353	3.825	0	50	DHAA	
CCCCN(CCCC)C(=O)Cc1cc2ccccc2c(O)n1	408519384	QRJSFRDVNLOEFG-UHFFFAOYSA-N	314.429	3.912	0	50	DHAA	
CCOc1ccccc1-c1nnc(S[C@@H]2COC(C)(C)C2)o1	657235079	FCMUZQDHFJNJDY-NSHDSACASA-N	320.414	3.795	0	50	DHAA	
Fc1ccc(NC2CCN(Cc3cnc(C4CC4)o3)CC2)cc1	888100571	YKGHCXBCCDKCED-UHFFFAOYSA-N	315.392	3.768	0	50	DHAA	
CCN1CCCC[C@@H]1CNc1cc(C)c2cc(F)ccc2n1	1529172957	LDNMDSDQHCQHHO-OAHLLOKOSA-N	301.409	3.969	0	50	DHAA	
c1cc(-c2nccn2CCCCN2CCCC2)c2cccnc2c1	1857694411	ATUIKWHHNQWKTD-UHFFFAOYSA-N	320.440	3.974	0	50	DHAA	
CO[C@@H](C)CCNc1noc(-c2ccc(Cl)cc2)c1C(=O)O	2356136752	HZVCSMVDVABDMJ-VIFPVBQESA-N	324.764	3.530	0	50	DHAA	
COc1ccccc1-c1csc(NC(=O)c2ccco2)n1	192148	MCWLZRRKEVFNFS-UHFFFAOYSA-N	300.339	3.664	0	50	DHAA	
O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)C2(CCCCC2)O1	310537	UFIQAALAOFWVKX-CYBMUJFWSA-N	307.777	3.545	0	50	DHAA	
Fc1ccc(-c2nnc3sc(CCc4ccccc4)nn23)cc1	385309	BZWOVUNRDRDCAJ-UHFFFAOYSA-N	324.384	3.777	0	50	DHAA	
O=C(Nc1ccc(I)cc1)c1ccccc1	493594	CKKGAPLFCABOSW-UHFFFAOYSA-N	323.133	3.544	0	50	DHAA	
CCCCCOc1c(Br)cc(C=O)cc1OC	5175419	CABNXISBZBZELG-UHFFFAOYSA-N	301.180	3.839	0	50	DHAA	
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)C[C@H]1c1ccc(Cl)cc1	6819862	PLGRSARZIHYDFI-YGRLFVJLSA-N	321.804	3.559	0	50	DHAA	
CCn1nc(NC(=O)c2cccs2)c2cc3ccccc3nc21	9350312	DHCIIFPSYBOIMY-UHFFFAOYSA-N	322.393	3.918	0	50	DHAA	
COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)cc1F	14270776	SGHYJMISXQKDGI-JTQLQIEISA-N	307.752	3.979	0	50	DHAA	
CC(C)(C)OC(=O)NC[C@@H](C(=O)O)c1cccc2ccccc12	38983248	CBFFDJYYWUYODE-OAHLLOKOSA-N	315.369	3.533	0	50	DHAA	
Cc1nc(N(C)CC[C@@H](O)c2ccccc2)c2ccsc2n1	55227806	BKNKPXHYJSYELX-OAHLLOKOSA-N	313.426	3.560	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)Nc1ccnn1[C@@H](C)C(C)C	63882568	JTDCPYPQBDQGSC-ZDUSSCGKSA-N	317.437	3.692	0	50	DHAA	
Cc1nccn1-c1ccccc1CN[C@H]1CCc2ccccc2C1	65435440	VIAFHZNNXXEKBF-FQEVSTJZSA-N	317.436	3.828	0	50	DHAA	
c1ccc([C@@H]2CCCN2Cc2cnc(-c3cccs3)nc2)nc1	72166423	KYRDNRWGBKRYON-INIZCTEOSA-N	322.437	3.937	0	50	DHAA	
CCc1cc(N[C@H](C)c2ccc(F)cc2F)n2nccc2n1	72425504	VWCYYPWZFMIGTE-SNVBAGLBSA-N	302.328	3.743	0	50	DHAA	
C/C(=N\[S@@](=O)C(C)(C)C)c1cc(Br)cs1	145707161	WTQPLQZJNABROQ-CUXKMMBLSA-N	308.266	3.782	0	50	DHAA	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OCCc1ccccc1	170604737	LFBKZEJEPLKYQT-JKSUJKDBSA-N	309.409	3.612	0	50	DHAA	
CN1C(=O)Cc2cc(NCc3cccc4c3OC(C)(C)C4)ccc21	193677779	VCBHQMCZULUAHB-UHFFFAOYSA-N	322.408	3.531	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(c2c[nH]c3ccc(N)cc23)CC1	201164426	KBTXTESAPBHEJW-UHFFFAOYSA-N	315.417	3.865	0	50	DHAA	
CCCc1ncncc1C(=O)N(Cc1ccccc1)CC1CCC1	215395594	IUJPBFBRTZNBNX-UHFFFAOYSA-N	323.440	3.872	0	50	DHAA	
CC(CNC(=O)[C@@H]1CCCCO1)(c1ccccc1)c1ccccc1	215556850	RZEATZNZNWEYPS-IBGZPJMESA-N	323.436	3.678	0	50	DHAA	
O=C(Nc1ccc(Br)cn1)Oc1ccc(F)cc1	243180674	JVYOAJHVFDBHML-UHFFFAOYSA-N	311.110	3.594	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2nccn2Cc2ccccc2)on1	244690997	JATBBDSZEQJSQR-QGZVFWFLSA-N	322.412	3.565	0	50	DHAA	
C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC[C@H]1c1ccsc1	247864441	HZCNSHWYHFMTNK-FMKPAKJESA-N	306.475	3.675	0	50	DHAA	
c1ccc2nc(N3CCC[C@H]3c3nc4c([nH]3)CCCC4)cnc2c1	275591912	KFTGKEPSHHTAPI-KRWDZBQOSA-N	319.412	3.573	0	50	DHAA	
CC(C)c1nsc(NCc2cccc(Cn3ccnc3)c2)n1	301514169	LFBHBHXTLUEIJG-UHFFFAOYSA-N	313.430	3.518	0	50	DHAA	
COc1cc(-c2nc(C)nc3ccsc23)cc(OC)c1OC	426518934	IOPYBTYRJUZFKD-UHFFFAOYSA-N	316.382	3.693	0	50	DHAA	
Cc1cccnc1[C@@H](C)NC(=O)CCCc1ccc(F)cc1	534646764	TWYPUWJKIUDUHO-CQSZACIVSA-N	300.377	3.729	0	50	DHAA	
C[C@@H](c1nc(-c2ccc(C(F)(F)F)nc2O)no1)C1CCC1	897162652	UNFQZIACBNCGAX-SSDOTTSWSA-N	313.279	3.760	0	50	DHAA	
CC(C)(c1nc(C2CCC(F)(F)CC2)cs1)S(C)(=O)=O	928996607	YCHXDFJHJNJUMI-UHFFFAOYSA-N	323.430	3.716	0	50	DHAA	
Cc1cc2nc(CN[C@H]3CCN(c4ccccc4)C3)[nH]c2cc1C	1506411225	ZVFLAARMFYETQB-INIZCTEOSA-N	320.440	3.548	0	50	DHAA	
CCCc1cnc(C)nc1N1CCC[C@H]1c1nc(C(C)C)no1	1529190432	IYFFKDOCKAKNHG-AWEZNQCLSA-N	315.421	3.585	0	50	DHAA	
CCCc1cc2c(=O)c(-c3cnc(C)s3)coc2cc1O	1772715859	AZZVHXXGWQGXSR-UHFFFAOYSA-N	301.367	3.883	0	50	DHAA	
CN(CCc1ccccc1)C(=O)[C@H]1CC[C@@H](n2cccc2)CC1	1875274065	DZNLOQOSMMXLBU-KDURUIRLSA-N	310.441	3.921	0	50	DHAA	
O=C(Nc1ccc(F)cc1)c1cccc(-n2cc(C3CC3)cn2)n1	1875359205	XXPIMARGFZNXJA-UHFFFAOYSA-N	322.343	3.536	0	50	DHAA	
COc1ccc(-c2ccc(CN(C)C)cc2CO)cc1Cl	2356154029	FOXHTTQYQZWWBR-UHFFFAOYSA-N	305.805	3.570	0	50	DHAA	
CCOc1cc2c(C(=O)OC)c(C)oc2cc1Br	396051	IMJVYFIMURAEKF-UHFFFAOYSA-N	313.147	3.689	0	50	DHAA	biogenic
CC(C)(C)OC(=O)N[C@H](c1ccccc1)[C@@H](O)c1ccccc1	2539903	BWCGTKNHQHVNQX-SJORKVTESA-N	313.397	3.986	0	50	DHAA	
COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C)c1C	2741964	IWYCOWUNHVEIHD-UHFFFAOYSA-N	307.346	3.543	0	50	DHAA	
Cc1ccc(C)c(N2C(=O)C[C@H]([C@@H](C)c3ccccc3)C2=O)c1	2876458	FMMMGTNUTFPOPO-DOTOQJQBSA-N	307.393	3.987	0	50	DHAA	
CCOc1cc(CO)cc(Cl)c1OCc1ccc(F)cc1	6387841	PQQQNHZTIVYZSV-UHFFFAOYSA-N	310.752	3.949	0	50	DHAA	
CC(C)/C=C/CN1CCOc2ccc([C@H](O)C(C)C)cc2C1	11783702	RPZPUVHUECTSOS-ZMBJWTFHSA-N	303.446	3.783	0	50	DHAA	
COCCOc1ccc(NC(=O)c2ccccc2Cl)cc1	14646211	RDTZMMDWCHNDLN-UHFFFAOYSA-N	305.761	3.618	0	50	DHAA	
CCc1ccccc1NC(=O)N[C@@H](C)c1ccc2c(c1)OCO2	15934232	JVUDILUHTONWNU-LBPRGKRZSA-N	312.369	3.860	0	50	DHAA	
CCOc1ccc(CN2CCN(C3CCCCCC3)CC2)cc1	19359647	FMLQOWWDZWZWGK-UHFFFAOYSA-N	316.489	3.926	0	50	DHAA	
Cc1nnc(-c2ccccc2-c2ccc(C(=O)N(C)C)cc2)s1	67868833	NFQSVZWFNXVQEF-UHFFFAOYSA-N	323.421	3.882	0	50	DHAA	
C[C@]1(Cc2ccc3c(c2)OCO3)CCCN(Cc2ccncc2)C1	95500912	DVVPABPRCRYFBO-HXUWFJFHSA-N	324.424	3.655	0	50	DHAA	
c1ccc(COc2ccccc2-c2noc([C@@H]3CCOC3)n2)cc1	113720929	UTRPUMXAUGPLLJ-OAHLLOKOSA-N	322.364	3.820	0	50	DHAA	
CN(CCC1(O)CCCC1)Cc1ccccc1C(F)(F)F	215660712	RTNKULAYVOLHCN-UHFFFAOYSA-N	301.352	3.832	0	50	DHAA	
c1cc([C@@H]2CCCCO2)oc1CN1CCOC2(CCCC2)C1	215937339	PFPMGGAUHCHQOX-INIZCTEOSA-N	305.418	3.666	0	50	DHAA	
CCn1ccc2c(CN3CCC(c4ccn[nH]4)CC3)cccc21	216251942	YESLUIAQJMRTHF-UHFFFAOYSA-N	308.429	3.764	0	50	DHAA	
CCOc1ccc(CN2CC[C@@H](N3CCCCC3)C2)cc1Cl	216287941	WJHWMPIEJMYESD-MRXNPFEDSA-N	322.880	3.799	0	50	DHAA	
CC(C)(C)[C@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1	225327081	PQRZIIUDGKURFB-QKPAOTATSA-N	305.393	3.597	0	50	DHAA	
FC(F)Oc1ccc(Cn2ccc(-c3nccs3)n2)cc1	225501305	GPNSMCVHOVOETJ-UHFFFAOYSA-N	307.325	3.656	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@H]21	229948004	GTTMLWKWWDNIDO-DTTOXWODSA-N	307.393	3.561	0	50	DHAA	
CCc1cccc(CN[C@@H](C)c2ccc3c(c2)CCC(=O)N3)c1	241383567	MWFZTPAVPAYYIA-AWEZNQCLSA-N	308.425	3.985	0	50	DHAA	
O=C(NCc1ccsc1)Nc1ccnn1C[C@@H]1CC=CCC1	299795237	KYIRJISZTISONO-CYBMUJFWSA-N	316.430	3.623	0	50	DHAA	
COc1cc(-c2ccc(SC)cc2)cc2c1OCCNC2	299796678	OBHRTNOXJQDDFV-UHFFFAOYSA-N	301.411	3.566	0	50	DHAA	
C[C@@H](CNC(=O)N1CCC2(CCCCC2)CC1)c1ccccn1	665415093	CEZJNDQGYNVEFQ-INIZCTEOSA-N	315.461	3.941	0	50	DHAA	
c1cc2c(c(-c3noc([C@@H]4CCCSC4)n3)n1)CCCC2	903762067	NQPVOLQXWFFSAW-GFCCVEGCSA-N	301.415	3.621	0	50	DHAA	
CN(CC[C@@H]1CCCCO1)Cc1ccc2cccc(F)c2n1	1506415891	DPVCJZMRYYJXGK-INIZCTEOSA-N	302.393	3.765	0	50	DHAA	
CCc1c[nH]c2ncnc(NC[C@H]3C[C@H]3c3cccc(OC)c3)c12	1775997281	DNGJOVOBFNYJKU-ZBFHGGJFSA-N	322.412	3.745	0	50	DHAA	
CC(C)(C)OC(=O)c1oc2cc(Br)ccc2c1N	1857783609	BZSADSMGNAUFEL-UHFFFAOYSA-N	312.163	3.733	0	50	DHAA	
CCCCN(C(=O)c1cn2cc(C)nc2s1)c1cccnc1	1875269850	AXWLCECORRWOKD-UHFFFAOYSA-N	314.414	3.546	0	50	DHAA	
Cc1nn(C)c(C(F)F)c1NC(=O)Nc1ccc(F)cc1F	1875313801	VJAQRTLWMDMWHH-UHFFFAOYSA-N	316.258	3.588	0	50	DHAA	
Cn1cc(CN2CC[C@H](c3cccs3)C2)c(-c2cccnc2)n1	2325797538	FDMJEJWEQZEOGY-HNNXBMFYSA-N	324.453	3.533	0	50	DHAA	
CCc1ccccc1OCC(=O)Nc1nc2ccccc2s1	131322	ANSZFMXFGBPVOD-UHFFFAOYSA-N	312.394	3.876	0	50	DHAA	
Cc1ccc2c(c1)c1c(n2C[C@H]2COC(C)(C)O2)C(=O)CCC1	241772	NKNDIVVMNHNKRM-ZDUSSCGKSA-N	313.397	3.620	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2ccco2)sc(CC)c1C	284132	QUWHPOQIZGMSKP-UHFFFAOYSA-N	307.371	3.641	0	50	DHAA	
Cc1c(Cl)cc(NC(=O)c2cccc(N)c2)c(O)c1Cl	396611	XNBJMXDBXKYSPK-UHFFFAOYSA-N	311.168	3.842	0	50	DHAA	
COc1cccc(O)c1C(=O)Nc1ccc(Cl)c(Cl)c1	406061	YQSUTMXIPNOMSW-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccco2)c1	2836905	JGBLZHPZZZJEOG-UHFFFAOYSA-N	306.749	3.924	0	50	DHAA	
COc1ccccc1OCCCC(=O)NC1CCCCCC1	4342343	IAJVHKZJXQXXRN-UHFFFAOYSA-N	305.418	3.693	0	50	DHAA	
Cc1ccc2oc(-c3ccc(NC(=O)[C@@H]4CCCO4)cc3)nc2c1	4828470	UIAJQUMGMHCKAH-KRWDZBQOSA-N	322.364	3.921	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)NCCN2CCCCC2)cc1	6731244	LTADXZKUHAHAGS-HNNXBMFYSA-N	303.450	3.808	0	50	DHAA	
COc1ccc2c(c1)O[C@H](C)CN(C/C(C)=C/c1ccco1)C2	11839526	BGJZPJMFUZHPLB-AAWPKVBNSA-N	313.397	3.975	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2CCO[C@@H](CCCC(C)C)C2)s1	12711007	JPNGQMMQORFHLQ-AWEZNQCLSA-N	323.458	3.618	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2F)c(C)c1	13326882	WAIJLLVJDJKIKJ-LLVKDONJSA-N	321.323	3.688	0	50	DHAA	
CCCCNC(=O)c1ccc(C)c(NC(=O)c2ccccc2)c1	16649381	LEQGXNVGPDUGCC-UHFFFAOYSA-N	310.397	3.777	0	50	DHAA	
Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1-c1ccc(F)cc1	18172857	IDUWBUIHXCXBOH-UHFFFAOYSA-N	319.339	3.804	0	50	DHAA	
CC(C)Oc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4)cc1	19322366	UKMSPUNRBGVRKA-UHFFFAOYSA-N	300.446	3.520	0	50	DHAA	biogenic
Cc1cc(NCCCN2CCCC2=O)nc2cc(Cl)ccc12	23634493	JKIXEUOBGBLPHG-UHFFFAOYSA-N	317.820	3.621	0	50	DHAA	
Cc1cc(C)c(CN2CCC[C@@H]2c2ccccn2)c(C)c1CO	55245275	YVCIOGQAIDYMNC-HXUWFJFHSA-N	310.441	3.836	0	50	DHAA	
CC1=C(Cc2cn([C@@H](C)c3ccncn3)nn2)C(C)(C)CCC1	67491077	CYHUISDIELGYFH-AWEZNQCLSA-N	311.433	3.747	0	50	DHAA	
O=C(CCn1cc(Cl)cn1)N1CCCCC[C@@H]1c1ccco1	91433855	BPDZQPBRXWEZFY-CQSZACIVSA-N	321.808	3.664	0	50	DHAA	
Cc1ncsc1CCC(=O)NCc1csc2c1CCCC2	91644896	QSQLDHHZUFPOQJ-UHFFFAOYSA-N	320.483	3.641	0	50	DHAA	
C[C@@H](CN(C)C)OC(=O)CC(c1ccccc1)c1ccccc1	96028099	SDBFAXMWGGTQIH-INIZCTEOSA-N	311.425	3.702	0	50	DHAA	
C[C@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C1=CCCCC1	97532453	ITAMOFLVDMLXSF-LBPRGKRZSA-N	315.392	3.640	0	50	DHAA	
CCc1noc(C)c1C(=O)N1CCC2(C=Cc3ccccc32)CC1	97635030	XAILVVKFNAEGLY-UHFFFAOYSA-N	322.408	3.746	0	50	DHAA	
Cc1cc(N)ccc1NC(=O)c1ccc(C(F)(F)F)nc1C	170677172	OAODXWFJFWRVQG-UHFFFAOYSA-N	309.291	3.552	0	50	DHAA	
C[C@@H](c1ccc(Cl)c(Cl)c1)S(=O)(=O)C[C@H]1CCOC1	172883033	RKCYTUMQORJKNP-UWVGGRQHSA-N	323.241	3.506	0	50	DHAA	
O=C(C[C@@H]1CCCc2ccccc21)N1CCC[C@@H]1c1ncc[nH]1	241644313	PPXCQJGHBCRYQL-DOTOQJQBSA-N	309.413	3.583	0	50	DHAA	
CCc1ocnc1C(=O)N1CC[C@H](c2ccccc2Cl)C1	299796864	OSUWBPPTARHXLQ-NSHDSACASA-N	304.777	3.520	0	50	DHAA	
CC[C@H](CNc1ccc(S(=O)(=O)CC)cc1)CC(F)(F)F	402675310	PJAAQYLJJZCRCG-NSHDSACASA-N	323.380	3.871	0	50	DHAA	
C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)C1(F)F	456709728	UPTAOJVWJTYIIU-HONMWMINSA-N	319.355	3.518	0	50	DHAA	
Cc1csc([C@H]2CCCCN2Cc2cnc(C3CC3)nc2)n1	459319930	FFANHUDCVUIYSK-OAHLLOKOSA-N	314.458	3.846	0	50	DHAA	
C1=C[C@H]2C[C@H]1C[C@@H]2CN1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1	584904406	FFPGULBUVWBTNK-URZNZNTCSA-N	314.517	3.928	0	50	DHAA	
Cc1ccc(-c2ncc(CN3CCCOCC3)s2)cc1C	656249987	DUDPJHYGAJZHAD-UHFFFAOYSA-N	302.443	3.649	0	50	DHAA	
CC(C)C[C@@H](NC(=O)COCc1ccccc1)c1cccnc1	821004211	YGFPGIXNOWXOFF-GOSISDBHSA-N	312.413	3.502	0	50	DHAA	
Cc1ccc(-c2cccc(CN(C)Cc3cnn(C)c3C)c2)o1	823716287	WVDPTPWKYLTJPA-UHFFFAOYSA-N	309.413	3.929	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1cnc2ccccc2c1	952974411	CZEDWHDHDRIRDN-SFHVURJKSA-N	305.381	3.853	0	50	DHAA	
CN(C(=O)CCn1cnc2ccccc21)c1cccc2cc[nH]c12	1170662838	MQTMLMQZRSKKFC-UHFFFAOYSA-N	318.380	3.571	0	50	DHAA	
Cc1ccc(NC(C)(C)C(=O)NCc2ccc(C)c(F)c2)cc1	1506421005	DAQXGQITRPCASW-UHFFFAOYSA-N	314.404	3.949	0	50	DHAA	
CCc1nn(C)cc1N[C@@H](CCC(F)(F)F)c1cccnc1	1615571149	FZAZIUJTYOXGKZ-ZDUSSCGKSA-N	312.339	3.873	0	50	DHAA	
Cc1nc(CC(=O)Nc2c(Cl)ccnc2Cl)c(C)s1	1775994523	ZILBAOOGPKJNDL-UHFFFAOYSA-N	316.213	3.643	0	50	DHAA	
Cc1nc([C@]2(c3cccs3)CC2(C)C)n(-c2ccccn2)n1	1857677854	OXTJIHQTUCYSPJ-QGZVFWFLSA-N	310.426	3.748	0	50	DHAA	
CCCC[C@@H]1CN(Cc2ccc(N(C)C)nc2)C[C@H](C(C)C)O1	1875247065	WYXKJYQXUZCEIW-QZTJIDSGSA-N	319.493	3.563	0	50	DHAA	
Cc1cc2ccccc2c(NC(=O)c2cc(C3(C)CC3)on2)n1	1875302760	GGDXNOYJFZNOOD-UHFFFAOYSA-N	307.353	3.835	0	50	DHAA	
CN(C)Cc1cncc(NCc2cc3cc(Cl)cnc3o2)c1	2325798369	WYDVYTJAZOZXDD-UHFFFAOYSA-N	316.792	3.550	0	50	DHAA	
O=C(OCC[C@@H]1CCc2ccccc21)c1csc2cncn12	2325855159	KIFOBAXGCUJGOF-ZDUSSCGKSA-N	312.394	3.673	0	50	DHAA	
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)O)C1	99031	DKJPTVSWOHYFRL-SNVBAGLBSA-N	315.394	3.823	0	50	DHAA	
O=C(O)c1cccc(COc2ccc(Br)cc2)c1	356118	ZSJFWCQRVFWJCX-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	
CC[C@@H](Oc1ccccc1)C(=O)NCCc1cccc(Cl)c1	476830	GHNSSIXMRUTWGH-QGZVFWFLSA-N	317.816	3.856	0	50	DHAA	
CCOc1ccc(C(=S)N2CCC(C)CC2)cc1OCC	1049473	ZQKMBGBSBSUJDH-UHFFFAOYSA-N	307.459	3.891	0	50	DHAA	
FC(F)(F)c1nc2ccccc2nc1NCc1cccnc1	1401718	ICGHNCVZUOAKSQ-UHFFFAOYSA-N	304.275	3.656	0	50	DHAA	
CN(C)C(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1	6701597	GCHLJDKOLQTTTA-UHFFFAOYSA-N	317.776	3.686	0	50	DHAA	
c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1	19865692	CVHGCWVMTZWGAY-UHFFFAOYSA-N	311.425	3.530	0	50	DHAA	in-man
COc1ccccc1NC(=O)NC(=O)c1cccc2ccccc12	23115208	BDBGUPDLOIDWAV-UHFFFAOYSA-N	320.348	3.810	0	50	DHAA	
Clc1ccccc1COCc1ccc2c(c1)CNCCO2	34928817	IODAIYCSOPDXPJ-UHFFFAOYSA-N	303.789	3.539	0	50	DHAA	
O=C1C[C@@H](c2ccsc2)c2ncn(-c3cccc(F)c3)c2N1	40286963	PZIBONCPHIJXPY-ZDUSSCGKSA-N	313.357	3.547	0	50	DHAA	
O=C(O)c1ccnc(Oc2cccc(C(F)(F)F)c2F)c1	40451278	ZXGLVBTWPAHNNP-UHFFFAOYSA-N	301.195	3.730	0	50	DHAA	
CCCN(C/C=C/c1ccccc1)C(=O)CCn1nccc1C	55370394	VAUPAEGIUOEFHD-JXMROGBWSA-N	311.429	3.534	0	50	DHAA	
COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C)C(C)C)c(O)c1	65385842	RJSOPSFLIHEMFS-ZDUSSCGKSA-N	317.385	3.681	0	50	DHAA	
Cc1c(F)cccc1NC(=O)CN[C@@H](C)c1cc(F)cc(F)c1	65456217	JRWOZAFHHOSTOC-NSHDSACASA-N	322.330	3.702	0	50	DHAA	
Cc1nc(C)n(Cc2nc(-c3cccc(Cl)c3)oc2C)n1	67850225	BRONQBXKSUKFFP-UHFFFAOYSA-N	302.765	3.560	0	50	DHAA	
Cc1ccc(C(=O)N2CCCC[C@H]2CCN2CCCC2)cc1F	82166295	WGEOFGMOOGKYLC-KRWDZBQOSA-N	318.436	3.615	0	50	DHAA	
CN1CCCC[C@H]1CCC(=O)NC1(c2ccccc2Cl)CC1	95365697	IXBPRGGZCREELO-AWEZNQCLSA-N	320.864	3.710	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c(C)n1C	219067505	ZBIIPTSTOKNKFP-KRWDZBQOSA-N	300.377	3.758	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]3CCCC[C@@H]32)nn1C	242273726	YFKYDXCBLVQIDV-HOCLYGCPSA-N	303.450	3.728	0	50	DHAA	
C[C@@H]1CC(CNC(=O)CCc2ccc(Cl)s2)C[C@@H](C)O1	252494590	NZGVCXOSJVFGDX-GHMZBOCLSA-N	315.866	3.654	0	50	DHAA	
CC[C@H](NC(=O)C1=C(C)OCCS1)c1cccc(Cl)c1	253419438	SXJPSYDFKACXHE-ZDUSSCGKSA-N	311.834	3.902	0	50	DHAA	
FC(F)(F)c1ccc(Cl)c(Oc2nccn3cnnc23)c1	253423175	UJHJANNECKXOER-UHFFFAOYSA-N	314.654	3.589	0	50	DHAA	
Cc1cc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@H]32)cc2cccnc12	263484818	HCBJAWUGXJQENW-JQHSSLGASA-N	324.424	3.761	0	50	DHAA	
CCS[C@@H]1CCCCN(C(=O)C[C@H]2CCO[C@H](CC)C2)C1	361035815	PIDFKNVEPNTKEL-ARFHVFGLSA-N	313.507	3.716	0	50	DHAA	
O=C(N[C@@H]1CC[C@H](c2ccccc2F)C1)c1ocnc1C1CC1	367981789	DREIVVIFKIYDPL-QWHCGFSZSA-N	314.360	3.757	0	50	DHAA	
Cc1cn2c(-c3ccc([C@H](C)N4CCOCC4)cc3)cccc2n1	426389894	SCPGPDHHJXAZDW-INIZCTEOSA-N	321.424	3.703	0	50	DHAA	
Cc1ocnc1C(=O)Nc1cccc(NC(=O)CC(C)C)c1C	820949432	CJGKSEGLGFEVED-UHFFFAOYSA-N	315.373	3.528	0	50	DHAA	
Cc1cc(CN2CCC[C@@H](CCC(=O)O)C2)cc2cccnc12	901552369	NVQCPTPJIPHVHK-HNNXBMFYSA-N	312.413	3.620	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)[C@@H]1CCc2n[nH]cc2[C@@H]1C	906343491	ZIBLTSLTPHTSGJ-OGWOLHLISA-N	323.440	3.748	0	50	DHAA	
CC(=O)N1Cc2ccc(NCc3cccc4cccnc34)cc2C1	1461254201	BJGAIQTVCCBZRK-UHFFFAOYSA-N	317.392	3.709	0	50	DHAA	
Cc1ccccc1-n1cc(CN(C)CCCC(F)(F)F)cn1	1529133784	BTVZDTKGBWWFSH-UHFFFAOYSA-N	311.351	3.955	0	50	DHAA	
Cc1ccc(C(=O)N2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)cn1	1529197101	KULSXGPSJKCXGI-MOPGFXCFSA-N	324.424	3.628	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(C(=O)CCC=Cc2ccccc2)C1	1857533038	VOLWSVOTWDOXSK-KRWDZBQOSA-N	315.413	3.583	0	50	DHAA	
C[C@@H]1COC[C@@H](C)C1NCCc1c[nH]c2c(F)cc(Cl)cc12	2325763299	WODLQGROKHLGRB-GHMZBOCLSA-N	324.827	3.764	0	50	DHAA	
COC1(c2ccccc2)CCN(c2nnc(C(C)C)s2)CC1	2356147968	AUUWKCNVBQPPRL-UHFFFAOYSA-N	317.458	3.804	0	50	DHAA	
CCOc1ccccc1NS(=O)(=O)c1c(C)cc(C)cc1C	247244	SFAPSABTALYGPK-UHFFFAOYSA-N	319.426	3.811	0	50	DHAA	
COC(=O)CSc1cccc2c1C(=O)C[C@@H]2c1ccccc1	1383519	XTTMBWTZOBSVCS-CQSZACIVSA-N	312.390	3.670	0	50	DHAA	
O=C1CC2(CCCC2)CC(=O)N1c1ccc(Br)cc1	1739781	AYSZRRLBVIXSCB-UHFFFAOYSA-N	322.202	3.663	0	50	DHAA	
CCOc1ccc(COc2ccc(C=O)cc2)cc1OCC	2534266	VQCFZVURTABUFO-UHFFFAOYSA-N	300.354	3.876	0	50	DHAA	
O=C(c1ccccc1)c1ccccc1I	2562419	MEIFVWINIHKENC-UHFFFAOYSA-N	308.118	3.522	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)cc1	3080992	JROUFPILMNEWBE-HZPDHXFCSA-N	303.402	3.859	0	50	DHAA	
Cc1sc(NC(=O)C[C@H](C)CC(=O)O)nc1-c1ccccc1	6527594	ARILFEDMZPOJOX-JTQLQIEISA-N	318.398	3.558	0	50	DHAA	
c1ccc2c(-c3cnnc(NCC4CCOCC4)n3)cccc2c1	12372936	PLKKUAUUEUKVPL-UHFFFAOYSA-N	320.396	3.530	0	50	DHAA	
CN1[C@H](C[C@@H](O)c2ccccc2)CCC[C@@H]1C(=O)c1ccccc1	13838401	VTNNMVYLMVDTCG-XUVXKRRUSA-N	323.436	3.846	0	50	DHAA	
CCN1/C(=C2\N=C(c3ccccc3)OC2=O)Sc2ccccc21	16101957	ONDNRSSGBQIXAB-BMRADRMJSA-N	322.389	3.791	0	50	DHAA	
CCCC(=O)N1CCC[C@@H](c2[nH]ncc2-c2ccccc2F)C1	20864079	CNHBXDOKKFAAAJ-CYBMUJFWSA-N	315.392	3.722	0	50	DHAA	
Clc1cc(Br)c2ncc(Br)n2c1	38537200	RZDRXEVTGWJNQY-UHFFFAOYSA-N	310.376	3.513	0	50	DHAA	in-vitro
COc1ncc(CN(Cc2sccc2C)CC(C)C)cn1	55342938	MYYZTSMGVWEURD-UHFFFAOYSA-N	305.447	3.513	0	50	DHAA	
COc1cc(C)c(-c2nc3ccccc3n2C)c(OC)c1OC	63856741	AEFHLVIWJGOAKV-UHFFFAOYSA-N	312.369	3.575	0	50	DHAA	
Cc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2ccccc2)cc1C	65362480	OISSCPJTDMHXJX-QGZVFWFLSA-N	317.392	3.963	0	50	DHAA	
FC(F)(F)[C@@H]1CN(c2ccc3cc(Cl)ccc3n2)CCO1	71762135	GICGGQCPRKCTHB-LBPRGKRZSA-N	316.710	3.656	0	50	DHAA	
COc1ccc([C@@H](O)[C@@H](c2ccccc2)c2ccccn2)cc1	71767109	UJJIBJRDEZHVNN-VQTJNVASSA-N	305.377	3.956	0	50	DHAA	
Fc1ccc(CN2CCCN(Cc3ccsc3)CC2)cc1	72171383	FYWMOYRBDSTWOZ-UHFFFAOYSA-N	304.434	3.595	0	50	DHAA	
c1ccc(Nc2ccc(-n3ccnc3[C@H]3CCOC3)cn2)cc1	72411022	LHPYICLYYRXIIA-AWEZNQCLSA-N	306.369	3.515	0	50	DHAA	
Cc1nc(CN(C)Cc2csc(-c3cccs3)n2)co1	72427929	MXEZWWARQDFXNB-UHFFFAOYSA-N	305.428	3.800	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c1	72437383	UZAXZNDJUHGWQN-UHFFFAOYSA-N	321.336	3.530	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2noc(-c3ccco3)n2)c(C)s1	77320765	IVMNMXOHTUEPKU-SECBINFHSA-N	318.402	3.596	0	50	DHAA	
Cc1cc(N2CCC[C@@H](c3nccn3C)C2)c2ccccc2n1	82087694	ZEEOEGLKUISJFY-OAHLLOKOSA-N	306.413	3.661	0	50	DHAA	
Fc1ccccc1N1CCN(Cc2ccnc3ccccc23)CC1	96876680	YRNMGIDBEGBXIO-UHFFFAOYSA-N	321.399	3.696	0	50	DHAA	
BrC1(Br)[C@@H]2[C@@H]3CCC4CC[C@H](C43)[C@H]21	104283572	LCNLPNXCTKUEMJ-DOKHYJKMSA-N	306.041	3.785	0	50	DHAA	
O=C(CCNCc1ccc2ccccc2c1)Nc1ccccc1	113346405	JHIQIGGKQKPUNM-UHFFFAOYSA-N	304.393	3.958	0	50	DHAA	
CCCCOc1cc(F)ccc1-c1[nH]c(C)nc(=O)c1Cl	215067177	DWPSEOCORYFAJI-UHFFFAOYSA-N	310.756	3.717	0	50	DHAA	
COC[C@H](c1ccccn1)N(C)Cc1cc(C)cc(C)c1OC	215202734	UWUBYBQXZJZIHP-GOSISDBHSA-N	314.429	3.527	0	50	DHAA	
C[C@@H]1CC[C@H]2[C@@H](CCCN2C(=O)CCCc2ccccn2)C1	221761457	DKTFZDJUOGKNNR-RYRKJORJSA-N	300.446	3.832	0	50	DHAA	
C[C@@H]1[C@H](Cc2ccccc2)CCN1Cc1ccc(C(=O)O)cc1	263558798	AMPYHXVRKGLNBE-BEFAXECRSA-N	309.409	3.838	0	50	DHAA	
O=C(Nc1ccc(-c2ccco2)cc1F)N[C@H]1CC[C@H](O)CC1	279658345	CTGWWFINFOSKST-JOCQHMNTSA-N	318.348	3.511	0	50	DHAA	
CC(C)[C@H](NCc1cc(O)cc(Cl)c1)c1nc(C2CC2)no1	893344955	HHHCEHFYSVKTPB-AWEZNQCLSA-N	321.808	3.793	0	50	DHAA	
CC(C)(C)c1coc(CN2CC[C@@H](Oc3ccccc3)C2)n1	895451337	WNFPVTYVZOAPNV-OAHLLOKOSA-N	300.402	3.625	0	50	DHAA	
Fc1cccc(Cl)c1CCc1noc([C@@H]2CCCOC2)n1	897175229	PXUKDOQVEGJWSQ-SNVBAGLBSA-N	310.756	3.541	0	50	DHAA	
O=C(Nc1cnc2c(c1)COCC2)N1CCCCc2ccccc21	930746126	WPJQMJNQUZTZBP-UHFFFAOYSA-N	323.396	3.529	0	50	DHAA	
CCc1c(C)noc1NC(=O)c1[nH]c2ccc(F)cc2c1C	1529189341	MSLPNTPOUNRASB-UHFFFAOYSA-N	301.321	3.727	0	50	DHAA	
CCc1cc(O)ccc1-c1cc(C(=O)N2CCCCC2)ccn1	1772700552	CQXZZVOVMZMDHV-UHFFFAOYSA-N	310.397	3.643	0	50	DHAA	
Cc1nc2ccccc2cc1CN1Cc2ccccc2[C@@H](N)C1	2325800570	UGESJTVGJGWFMA-IBGZPJMESA-N	303.409	3.559	0	50	DHAA	
Cc1ccc2ncc(CN3CC(c4cccc(Cl)c4)C3)n2c1	2325855937	VLRJSMNEYYYYGX-UHFFFAOYSA-N	311.816	3.896	0	50	DHAA	
CN1CCN(Cc2cccc(-c3cncc4sccc34)c2)CC1	2325857117	PWFMWTKKKYRNHT-UHFFFAOYSA-N	323.465	3.711	0	50	DHAA	
C[C@@]1(Cc2cccc(-c3cnn(-c4ccncc4)c3)c2)CCCN1	2325857737	NCILFRSDMWVDAX-FQEVSTJZSA-N	318.424	3.619	0	50	DHAA	
O[C@@H]1CN(Cc2cccc3ncsc23)CC[C@H]1c1ccccc1	2356151434	IMEJBOYFTPEYFU-FUHWJXTLSA-N	324.449	3.647	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2cccc3ncsc23)on1	2356152391	HDWFTOPQNZBTPT-CYBMUJFWSA-N	313.382	3.570	0	50	DHAA	
O=C(CSc1nc2ccccc2o1)Nc1ccc(Cl)cn1	50979	OZPZOODGDPHEGF-UHFFFAOYSA-N	319.773	3.607	0	50	DHAA	
CCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CCC2	107072	ZCKHZURODHRPRB-UHFFFAOYSA-N	304.777	3.616	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2ccc(Br)cc2)c1	123412	JMOSPMYEEHRIKC-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CCOc1ccccc1OCC(=O)OCc1ccccc1Cl	151486	GNWGQQSZUFKDFN-UHFFFAOYSA-N	320.772	3.861	0	50	DHAA	
CC(C)C(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1	452777	KJEPOCRSGMXXNO-UHFFFAOYSA-N	314.776	3.668	0	50	DHAA	
O=C1S/C(=C\c2cccnc2)C(=O)N1c1ccc(Cl)cc1	1197189	IXDGSZKVVCBEJF-JYRVWZFOSA-N	316.769	3.976	0	50	DHAA	
COc1ccc([C@@H]2C(C(=O)O)=C(C)O[C@@H]2c2ccccc2)cc1	4839600	OMHMWPXVJHSGLF-QZTJIDSGSA-N	310.349	3.909	0	50	DHAA	
Cc1nc2ccc(C(=O)OCc3cccc(F)c3)cc2nc1C	4841724	HDGJLBYMHNFSAT-UHFFFAOYSA-N	310.328	3.743	0	50	DHAA	
CCC(=O)c1ccccc1OCCCSc1ncccn1	5013430	LIGKZHIJYQAPCE-UHFFFAOYSA-N	302.399	3.631	0	50	DHAA	
CSc1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1	12380933	FEZWRXYSYPXAFG-LLVKDONJSA-N	305.374	3.954	0	50	DHAA	
Cc1ccc(OCCCCN2CCOCC2)c(C(C)(C)C)c1	19770571	AEDFUGHBZIKVSN-UHFFFAOYSA-N	305.462	3.784	0	50	DHAA	
CN(C)S(=O)(=O)/C(=C/CCc1ccccc1)c1ccccc1	43763744	QWYQJTUEIRIOGP-OBGWFSINSA-N	315.438	3.552	0	50	DHAA	
CC[C@H](c1ccc(OC)cc1)N(CC)C(=O)Cc1cccnc1	55342278	CNMPJRZRCZNLEX-GOSISDBHSA-N	312.413	3.633	0	50	DHAA	
O=C(CCCOc1ccccc1)NCc1cc2ccccc2[nH]1	58902866	QBJHUNZDPPPISG-UHFFFAOYSA-N	308.381	3.643	0	50	DHAA	
Cc1noc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1	62578869	WFSXDHAOARWNOE-UHFFFAOYSA-N	313.744	3.951	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(-c2ccc(C)cc2)[nH]n1)c1ccncc1	91468556	JWEUUYTZRBPRPU-MRXNPFEDSA-N	320.396	3.661	0	50	DHAA	
CCCCOc1ccc(C)cc1-c1ccc(C(=O)N(C)C)cn1	97463596	MMXSMJKBDIEXTG-UHFFFAOYSA-N	312.413	3.938	0	50	DHAA	
O=C(c1ccnc2ccccc12)N1CC[C@H](c2ccccc2)C1	121562122	SRESBPFKDUZJSN-INIZCTEOSA-N	302.377	3.865	0	50	DHAA	
c1ccc2c(c1)nc(NCc1cncnc1)n2C1CCCCC1	124026460	SEDZGDODMNWAHO-UHFFFAOYSA-N	307.401	3.944	0	50	DHAA	
COC(=O)[C@@H](N[C@H](C)c1ccc2c(c1)CCCC2)c1cccnc1	152116233	VFSAOFONXCAAQQ-KUHUBIRLSA-N	324.424	3.525	0	50	DHAA	
CC[C@H](O)C1CCN(Cc2[nH]c3ccccc3c2Cl)CC1	216089732	QRCBQYYIURHSKU-INIZCTEOSA-N	306.837	3.804	0	50	DHAA	
O=C(O)CC[C@H]1CCCN(C(=O)c2cc3ccccc3s2)C1	238018853	PXBXUEJZVOMLTL-GFCCVEGCSA-N	317.410	3.618	0	50	DHAA	
Cc1ccc([C@@H]2OCCC[C@@H]2CNC(=O)c2cncc(C)c2)cc1	266320335	GNRXTCONWPTTQQ-MJGOQNOKSA-N	324.424	3.596	0	50	DHAA	
C[C@@H](CN)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1	299789853	ADUJFNPQFPHCJG-KRWDZBQOSA-N	324.468	3.792	0	50	DHAA	
CC(C)Cn1cc(NC(=O)N[C@@H]2CCCc3ccccc32)cn1	331794039	QNIRMPOIFPMXNW-QGZVFWFLSA-N	312.417	3.738	0	50	DHAA	
CC(C)Nc1ccc(C(=O)N2CCCC[C@H]2c2ccco2)cn1	331934330	QGYWPPAEZSOIAV-HNNXBMFYSA-N	313.401	3.862	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)NCc1ccc2nc(C)[nH]c2c1	584887706	YGCOYMWXBVJPDT-OAHLLOKOSA-N	312.417	3.512	0	50	DHAA	
C[C@H](N[C@@H]1CCC12CCCC2)c1ccc(N2CCNC2=O)cc1	786924868	AWJDSKGODOJBCP-WMLDXEAASA-N	313.445	3.590	0	50	DHAA	
C[C@@H](CC(F)(F)F)NCCCc1nc2ccc(F)cc2[nH]1	820978080	AQWSIHCTUGVMGW-VIFPVBQESA-N	303.303	3.565	0	50	DHAA	
O=C(Nc1nc2ccccc2n1CC1CC1)c1conc1C1CC1	900665509	GTYNHZJMLZFTHW-UHFFFAOYSA-N	322.368	3.564	0	50	DHAA	
CC1(C)CC[C@H](N2CCCN(Cc3ccccc3F)CC2)C1	1857667214	QOFSMYPQLVOCOJ-KRWDZBQOSA-N	304.453	3.912	0	50	DHAA	
O=C(CCc1ccc(F)cc1F)NC[C@H]1CC[C@@H]2CCC[C@@H]21	1857675747	IIDFYCXIIZVIBH-BJJXKVORSA-N	307.384	3.840	0	50	DHAA	
C[C@@H]1[C@@H](COC(=O)c2nc(-c3ccccc3)cs2)C1(F)F	1875294147	BPHZIMPDZDXWKF-MWLCHTKSSA-N	309.337	3.868	0	50	DHAA	
Cc1cnc2ccccc2c1C(=O)Nc1cnn(C(F)F)c1C	1875357662	QEJDUDWREOPOJA-UHFFFAOYSA-N	316.311	3.696	0	50	DHAA	
Oc1cccc(CC2CCN(Cc3ccnc4[nH]ccc34)CC2)c1	2325784231	LLIVNRJBBGCDEM-UHFFFAOYSA-N	321.424	3.723	0	50	DHAA	
CCOc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	101243	OEKWWENFBRJUAM-UHFFFAOYSA-N	311.790	3.540	0	50	DHAA	
OCCN(Cc1ccccc1)Cc1ccc(Cl)c(Cl)c1	279037	PSJZBSDPJBELDE-UHFFFAOYSA-N	310.224	3.988	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2ccccc2OC)cc1	444341	GWHCUFUVCXPUAI-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
COc1cc(NC(=O)/C=C/c2ccc(C)o2)c(OC)cc1Cl	475766	XIEXFPUKTYZFLB-VOTSOKGWSA-N	321.760	3.911	0	50	DHAA	
Clc1cccc(-c2nn3c(-c4ccncc4)nnc3s2)c1	529774	HRHFBZAKRONKEA-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
Cc1cc(C(=O)NCCc2ccccc2)c2cc(F)ccc2n1	542058	PPIAMNDQNPQTFR-UHFFFAOYSA-N	308.356	3.655	0	50	DHAA	
Cc1ccc(C)c(OCCCn2cnc3ccccc3c2=O)c1C	2863110	MTIZDYPXYUIHCQ-UHFFFAOYSA-N	322.408	3.791	0	50	DHAA	
COc1ccccc1-c1cc(C(=O)N2[C@@H](C)CCC[C@@H]2C)no1	3908005	GKPIBQAWUVCPMZ-STQMWFEESA-N	314.385	3.753	0	50	DHAA	
C[C@@H](NC(=S)C(=O)Nc1ccc(Cl)cc1)c1ccccc1	4813511	BNCWPFBNROJLPA-LLVKDONJSA-N	318.829	3.957	0	50	DHAA	
COc1cc2c(cc1OC)CN(Cc1ccc(F)c(F)c1)CC2	4951293	PQCXQAXOVXBTBS-UHFFFAOYSA-N	319.351	3.540	0	50	DHAA	
Cc1cc(O)cc2occ(-c3cnn(-c4ccccc4)c3)c(=O)c12	6556535	ZQVWVUZVKFZJIO-UHFFFAOYSA-N	318.332	3.660	0	50	DHAA	
Cc1cc(Cl)c2oc(C(=O)N(C)Cc3ccon3)c(C)c2c1	11873778	HBYIHFMJVUHBHY-UHFFFAOYSA-N	318.760	3.963	0	50	DHAA	
CCN(Cc1ccccc1)Cc1nc(CCc2ccccc2)no1	12585697	VCLISDOMMVOZKG-UHFFFAOYSA-N	321.424	3.877	0	50	DHAA	
Cc1nc(N2c3ccccc3C[C@@H]2C)nc2c1C(=O)C[C@@H](C)C2	16651528	ZNIOSOQIIPNHPD-RYUDHWBXSA-N	307.397	3.633	0	50	DHAA	
c1cc(-c2cncnc2)cc(-c2ccn(Cc3cscn3)n2)c1	20149311	GFJFASKUQWJSAC-UHFFFAOYSA-N	319.393	3.512	0	50	DHAA	
c1csc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)c1	39769788	AQLRASXAHOOIBE-MSOLQXFVSA-N	304.503	3.977	0	50	DHAA	
CC(=O)Nc1cccc(C(=O)N[C@H](C)c2ccc(C)cc2C)c1	67649605	RDKRKDMZSRHIKD-CQSZACIVSA-N	310.397	3.753	0	50	DHAA	
CCn1nc(C)c([C@@H](C)NC(=O)c2cc3ccccc3n2C)c1C	67654268	WPCAKYPWFREWOG-GFCCVEGCSA-N	324.428	3.503	0	50	DHAA	
CO[C@@H](C(=O)N(C)Cc1[nH]c2ccccc2c1C)c1ccccc1	67676230	FOLFGIKLBGGAMN-LJQANCHMSA-N	322.408	3.822	0	50	DHAA	
c1ccc(CCc2n[nH]c(Cc3c[nH]c4ccccc34)n2)cc1	67757004	WVKIKEDBDSZXTG-UHFFFAOYSA-N	302.381	3.662	0	50	DHAA	
Cc1ccc(F)cc1CC(=O)N(C)Cc1csc(C(C)C)n1	67946149	DOPWUGKJAAYBAA-UHFFFAOYSA-N	320.433	3.915	0	50	DHAA	
c1cnn(Cc2ccc(-c3nccn3Cc3ccsc3)cc2)c1	67948111	DUSISOWGSHBVRW-UHFFFAOYSA-N	320.421	3.905	0	50	DHAA	
Cc1ccsc1CN(Cc1cn(-c2ccccc2)nn1)C1CC1	72169918	GZKQGIFWIKYUBC-UHFFFAOYSA-N	324.453	3.802	0	50	DHAA	
Cn1nccc1NC(=O)N1CCCCC[C@H]1c1cccc(F)c1	97776074	IAONPEXNMAAPMJ-HNNXBMFYSA-N	316.380	3.708	0	50	DHAA	
CCc1nnc(NC(=O)N2CC[C@@H](C)C[C@H]2c2ccco2)s1	153546886	MGWQDPIISSJUPG-MNOVXSKESA-N	320.418	3.699	0	50	DHAA	
FC(F)(F)COc1ccc(CN[C@H]2CCc3ccccc32)cn1	154957875	BMYCSCSLLVOXSG-HNNXBMFYSA-N	322.330	3.800	0	50	DHAA	
Cc1ccc(CN(C)C(=O)NC[C@H]2CCCO[C@@H]2C(C)(C)C)o1	194250553	LYSNDFPWJRHZMQ-ZBFHGGJFSA-N	322.449	3.571	0	50	DHAA	
O=C(c1c[nH]nc1C1CC1)N1CC[C@@H](c2ccc(Cl)cc2)C1	225606200	RUPQCNXZLUOFLE-CYBMUJFWSA-N	315.804	3.570	0	50	DHAA	
Cc1nc2ccccc2n1CCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	241590466	PFDDXHSLZQMFRU-QLCXLMDBSA-N	309.457	3.759	0	50	DHAA	
C[C@]12CC(=O)[C@@H]3[C@H](CC[C@H]4C=C(O)C=C[C@@]43C)[C@H]1CCC2=O	247642419	IDGBGVTYAWZBIJ-ZKDNILIJSA-N	300.398	3.605	0	50	DHAA	
c1c2c(cc3c1OCCC[C@@H]3N[C@@H]1C[C@@H]3OCCC[C@H]31)CCC2	251681186	IZUGWYUMQCGQKB-BOLBYERCSA-N	313.441	3.546	0	50	DHAA	
Fc1ccc(OC(F)F)cc1-c1noc(-c2ccncc2)n1	252478879	AWSATGWUFIIRGV-UHFFFAOYSA-N	307.231	3.539	0	50	DHAA	
Oc1cccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)c1	621436172	NGYJTGSSRUQENM-PMACEKPBSA-N	314.473	3.621	0	50	DHAA	
COc1cccc(CN2CCC[C@@](CO)(C(C)C)C2)c1Cl	660643785	WOWXYBSMUYIAQI-QGZVFWFLSA-N	311.853	3.579	0	50	DHAA	
C[C@H](NC[C@@]1(O)CCc2ccccc21)c1ccc(C(F)F)nc1	850448153	QLAVDRUIMQMSLP-SGTLLEGYSA-N	318.367	3.504	0	50	DHAA	
CC(C)c1ocnc1C(=O)N1C[C@H](C)Oc2cc(F)c(F)cc21	906235775	GMTQCYLAEFXSFM-VIFPVBQESA-N	322.311	3.504	0	50	DHAA	
CCO[C@H](C)c1ccc(-c2cc(OC(C)C)nc(N)n2)cc1	1506397026	PVXZMYFCRKUDHR-GFCCVEGCSA-N	301.390	3.611	0	50	DHAA	
CN(CC[C@H]1CCOC1)CC1(N2CCCCC2)CCCCC1	1506427404	WCXQPPCJAZYMMP-SFHVURJKSA-N	308.510	3.534	0	50	DHAA	
CC(=O)c1cc(CN(C)CC[C@H](O)c2ccccc2)cs1	1506431219	FDODRXKYSCYACM-INIZCTEOSA-N	303.427	3.506	0	50	DHAA	
CCc1c(C(=O)NC[C@H](CC)C(C)C)cnn1CCC(C)C	1875357598	NBPWZQJPRUPBIX-HNNXBMFYSA-N	307.482	3.904	0	50	DHAA	
c1cc(-c2ncc3n2CCCC3)ccc1OC[C@@H]1C[N@@]1C1CCC1	1875380775	ZHCVFKPTCHYAHZ-MBSDFSHPSA-N	323.440	3.502	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccco1	170838	LYXJKNMBZRODRG-UHFFFAOYSA-N	315.181	3.713	0	50	DHAA	
COc1cc(NC(=O)c2ccccc2OC)c(OC)cc1Cl	209481	PCHKXCQNZGHLBR-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Nc2cccc(Cl)c2)c1	237054	GAWYFPDRSFXCQY-UHFFFAOYSA-N	303.749	3.942	0	50	DHAA	
Cc1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1	363236	HPQZTALGKRRNMA-UHFFFAOYSA-N	311.406	3.627	0	50	DHAA	
Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Cl)cc2)c1	453290	UCJKEKLQRBWILY-UHFFFAOYSA-N	302.757	3.997	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)cc1	2868721	JCUITXLTYOKUTC-UHFFFAOYSA-N	322.408	3.920	0	50	DHAA	
COc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21	3996018	CQOQDQWUFQDJMK-QVAFBQAKSA-N	302.414	3.618	0	50	DHAA	investigational
O=C(Nc1ccccc1)C1CCN(Cc2ccccc2F)CC1	16607063	JDWYCZKNINXFTE-UHFFFAOYSA-N	312.388	3.676	0	50	DHAA	
Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)c2cccs2)n1	19290029	RFQNUOZCJDTRIB-GFCCVEGCSA-N	323.849	3.893	0	50	DHAA	
Cc1cc(CN2CCC[C@H]2c2nc(-c3ccccn3)no2)oc1C	65532822	AVUYCBAYAIFGTE-INIZCTEOSA-N	324.384	3.679	0	50	DHAA	
C=Cc1ccc(Oc2ccccc2CN2CCN(C)CC2)cc1	67460274	NCLQRZOEUMZWIB-UHFFFAOYSA-N	308.425	3.869	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)c2ccc3ccn(C)c3c2)C2CC2)c1	95501441	VMPSVDVNZKQAMP-LJQANCHMSA-N	319.408	3.763	0	50	DHAA	
O=C(NCCc1nc(C(F)(F)F)cs1)C1=CCCCCC1	170083903	ZUHWXRYFQDQFMV-UHFFFAOYSA-N	318.364	3.711	0	50	DHAA	
C[C@H]1CN(C(=O)c2ccc3ccc(Cl)cc3n2)CC(C)(C)O1	177441046	TZKIROWYMUJGBK-NSHDSACASA-N	318.804	3.528	0	50	DHAA	
Fc1cc(Cl)ccc1CNc1ccn(CC(F)(F)F)n1	187510420	HJXDFMSKTUGBTB-UHFFFAOYSA-N	307.678	3.850	0	50	DHAA	
Cc1cnc(CN2C[C@H](c3cccc(Cl)c3)OC[C@H]2C)o1	225454031	JSYCSNYMQDMMJP-IAQYHMDHSA-N	306.793	3.598	0	50	DHAA	
O=C(Nc1ccc(Br)cc1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	239296728	DDMPLNKPXYXIIP-XXINRUCKSA-N	306.203	3.680	0	50	DHAA	
COCc1ccc([C@@H]2CCCN2[C@H](C)c2nc(C(C)C)no2)o1	248619285	LYYSSYPJWOYOES-OCCSQVGLSA-N	319.405	3.831	0	50	DHAA	
CCC[C@@H]1C[C@H]1NC(=O)CCc1ccc(OC(F)(F)F)cc1	253432287	YGEJMWQYOBRISW-TZMCWYRMSA-N	315.335	3.823	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCCC1)c1cc(C(F)F)n[nH]1	299785234	RAXFOESXNJYNNO-UHFFFAOYSA-N	319.355	3.589	0	50	DHAA	
Cc1ccc([C@@H](Nc2nc(C)cc(C)n2)c2ccccn2)cc1	369799007	JJAJNLHWFQORFK-GOSISDBHSA-N	304.397	3.998	0	50	DHAA	
CC[C@@H]1CCCN1C(=O)NCCc1ccc(OC(C)C)cc1	426548420	DHHBUVWPIZAHRI-MRXNPFEDSA-N	304.434	3.600	0	50	DHAA	
CCc1cc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)cc(O)n1	426548492	JMDPHOIBQRINJZ-QGZVFWFLSA-N	324.424	3.615	0	50	DHAA	
CCc1nc(C)c(C(=O)N2C[C@@H](c3ccccc3)C(C)(C)C2)o1	426730419	NKGUKTJYGXAAFD-HNNXBMFYSA-N	312.413	3.811	0	50	DHAA	
CCc1c(C)noc1NC(=O)CSCc1ccccc1C	1529144198	RYBHIAPVRRUNMS-UHFFFAOYSA-N	304.415	3.726	0	50	DHAA	
Cc1cnc(COc2cccc3c2[C@@H](O)CC(C)(C)O3)s1	1615566540	NZTXLZZBNZAYQN-NSHDSACASA-N	305.399	3.625	0	50	DHAA	
Cc1cc(NCCCc2ccccn2)nc(-c2ccccc2O)n1	1704297467	SYFFVKJCDXDYHZ-UHFFFAOYSA-N	320.396	3.597	0	50	DHAA	
Oc1ccc(CC2CCN(Cc3ccc(Cl)s3)CC2)cn1	1772815676	SDSPPBSTPXUYJW-UHFFFAOYSA-N	322.861	3.957	0	50	DHAA	
Cn1cnc2ccc(NC(=O)c3cc(C4CC4)[nH]c3C3CC3)cc21	1775985203	VPXUEGRHWGIMEV-UHFFFAOYSA-N	320.396	3.909	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1cnc(-c2ccccc2)n1C	1940198355	IXCHZYOJRZZKRU-INIZCTEOSA-N	309.413	3.658	0	50	DHAA	
Cc1nc(-c2cccc(C(F)(F)F)c2)oc1-c1cc[nH]c(=N)n1	2060315300	UNQISGRWIJZVQN-UHFFFAOYSA-N	320.274	3.538	0	50	DHAA	
COc1cc(OC)c(OC)cc1CNc1cc(C)ccc1OC	243746	YCPIUHSPCGFCQJ-UHFFFAOYSA-N	317.385	3.642	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1C	452147	BIVROQSGCHTJOQ-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)OCc2ccc(Cl)cc2)cc1	482438	QTJLMERRRHDBDM-UHFFFAOYSA-N	303.745	3.655	0	50	DHAA	
CCCCc1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1	1808088	HJIGMSSUEOOHJG-GOSISDBHSA-N	311.381	3.808	0	50	DHAA	
CC[C@H](C)c1c(O)nc(SCc2ccc(Cl)cc2)[nH]c1=O	5072925	OZHNJRDJRUFEES-VIFPVBQESA-N	324.833	3.935	0	50	DHAA	
C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccncc1	6715731	XXYJANDPINSQJU-JTQLQIEISA-N	309.291	3.983	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)N[C@H](C)[C@H]1CCCO1	6731327	KNQKZKNFAMFPCX-CZUORRHYSA-N	313.397	3.536	0	50	DHAA	
Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccccn1	6741497	MRCFSFXBUSIHTG-UHFFFAOYSA-N	316.817	3.823	0	50	DHAA	
O=C(O)Cc1csc(-c2ccc(C(F)(F)F)c(F)c2)n1	8730094	UKVOEFKMYPJICK-UHFFFAOYSA-N	305.252	3.595	0	50	DHAA	
CCn1ncc(CN[C@@H](C)c2cnn(-c3ccccc3)c2C)c1C	12385760	HPIMFHTYNVIJHB-AWEZNQCLSA-N	323.444	3.556	0	50	DHAA	
CCCc1cc(=O)[nH]c(SCc2c(F)cccc2Cl)n1	13468366	ZZOKXKLUMPZEHC-UHFFFAOYSA-N	312.797	3.807	0	50	DHAA	
S=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2	13790714	QVUTZKQYMRILOP-UHFFFAOYSA-N	320.801	3.920	0	50	DHAA	
CCOc1ccccc1NC(=S)Nc1ccc(N(C)C)cc1	13798791	XQIKQGJYOFNDPI-UHFFFAOYSA-N	315.442	3.960	0	50	DHAA	
Cc1ccc(-n2nnc(-c3nnc(-c4ccccc4)o3)c2C)cc1	16622496	KWPLIPBKZWZHJC-UHFFFAOYSA-N	317.352	3.601	0	50	DHAA	
COc1ccc(CCNCc2c(F)cccc2Cl)cc1OC	19823786	QURRJKUYWQJELC-UHFFFAOYSA-N	323.795	3.829	0	50	DHAA	
COc1ccccc1/C=C/CN1CCC(N2CCCCC2)CC1	23279901	PDOBUQPUAOCQIM-VQHVLOKHSA-N	314.473	3.659	0	50	DHAA	
Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1	27309014	SRQDMYVJIPLUBX-UHFFFAOYSA-N	305.168	3.889	0	50	DHAA	
O=C1CCCc2c(Br)cc(Br)cc21	38689952	MVSWWAWOOVHMMV-UHFFFAOYSA-N	303.981	3.731	0	50	DHAA	
CCOc1ccc(CN(Cc2cccnc2NC)C2CC2)cc1	55252833	ZRZZULMWFOKMFT-UHFFFAOYSA-N	311.429	3.687	0	50	DHAA	
Cc1ccsc1[C@@H]1CCN(C/C=C/c2ccco2)C[C@H]1O	65499913	BUISFIPZNSBPSE-DXBXVIHASA-N	303.427	3.513	0	50	DHAA	
Oc1ccc(CCn2ccnc2-c2cccc(F)c2F)cc1	71760162	TTXONSHUYIUGED-UHFFFAOYSA-N	300.308	3.777	0	50	DHAA	
CCCCn1ccnc1C1CCN(C(=O)[C@@H](C)SCC)CC1	91746335	QEAOLSUMFHWRDS-CQSZACIVSA-N	323.506	3.531	0	50	DHAA	
Cc1nc(CN2C[C@](C)(c3ccccc3)CCC2=O)cs1	91998044	RMUCBAHVCSKITG-QGZVFWFLSA-N	300.427	3.532	0	50	DHAA	
C[C@@H](Cn1nc(-c2ccccc2F)ccc1=O)c1ccccc1	128719390	QBDHLCJIHAOQSE-AWEZNQCLSA-N	308.356	3.853	0	50	DHAA	
Brc1ccc2c(c1)C=C(CNC1CC=CC1)CO2	151981854	GOLWGGJJNXHNHN-UHFFFAOYSA-N	306.203	3.533	0	50	DHAA	
CC(C)c1noc([C@@H](C)Nc2ccc3c(c2)CCCC(=O)N3)n1	171436363	DNJFATWPJQWLOR-LLVKDONJSA-N	314.389	3.641	0	50	DHAA	
Cn1ccc2ccc(NC(=O)N3CCc4ccc(F)cc4C3)cc21	178353461	QCGQHGLGVJSIGA-UHFFFAOYSA-N	323.371	3.908	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)Nc1ccc2c(c1)CCCO2	188734196	BAMCDQMFQZXWOA-UHFFFAOYSA-N	314.385	3.759	0	50	DHAA	
Cc1cccc2c(N3CC[C@H](OCc4ccncc4)C3)ccnc12	192897807	WPNJYVPNZXEFBK-KRWDZBQOSA-N	319.408	3.734	0	50	DHAA	
Brc1cccnc1-c1nc(-c2cccs2)no1	193145180	GCUGPQYZBWOFTH-UHFFFAOYSA-N	308.160	3.623	0	50	DHAA	
Brc1nnn(-c2ccccc2)c1-c1ccccc1	217038596	DHJLIYMHBZORMQ-UHFFFAOYSA-N	300.159	3.697	0	50	DHAA	
Cc1cc(C)c(Cc2noc(-c3cnc(C)nc3C)n2)c(C)c1	273644949	CLQLZMLWULSBQH-UHFFFAOYSA-N	308.385	3.660	0	50	DHAA	
COCCCc1nc(-c2ccc(Br)cn2)cs1	408522503	AKCXSBUQANGJPF-UHFFFAOYSA-N	313.220	3.547	0	50	DHAA	
c1cc([C@@H]2CCCCCN2Cc2cnc(C3CC3)nc2)ccn1	459290181	HMDWBEIDPKCOCF-SFHVURJKSA-N	308.429	3.866	0	50	DHAA	
CC(C)C[C@@](C)(CC(=O)O)C(=O)N(C)C1CCC(F)(F)CC1	634944230	RNTFQPQLIOHILO-HNNXBMFYSA-N	319.392	3.550	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)C[C@H]2CCc3ccccc32)c1	666364929	QUQZVTRHZYTNIK-XJKSGUPXSA-N	323.392	3.933	0	50	DHAA	
C[C@H](c1nc(-c2ccc(C(F)(F)F)nc2O)no1)C1CCC1	897162653	UNFQZIACBNCGAX-ZETCQYMHSA-N	313.279	3.760	0	50	DHAA	
c1ccc2c(c1)CCC[C@H]2n1ccnc1-c1cnn2cccnc12	1857693671	GWNZQHFMIBNCNQ-QGZVFWFLSA-N	315.380	3.519	0	50	DHAA	
Cn1ccc2cc(-c3nccn3CCC[C@@H]3CCOC3)ccc21	1857706676	ZSVFJLRIHLDULK-OAHLLOKOSA-N	309.413	3.859	0	50	DHAA	
Cc1cc(C2CC2)ncc1C(=O)N[C@@H](c1cccnc1)C1CC1	2325767658	PCFWAPIZYZAAGX-GOSISDBHSA-N	307.397	3.544	0	50	DHAA	
c1cc(NCc2cc3c(s2)CCNC3)cc(-c2cnco2)c1	2325859085	NLCIRCOJRPQLQM-UHFFFAOYSA-N	311.410	3.661	0	50	DHAA	
COc1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1	37395	FVNKTTNFZIEPLK-UHFFFAOYSA-N	313.378	3.649	0	50	DHAA	
O=C(Nc1ccc(F)cc1)OC[C@H]1COc2ccccc2C1	399409	UHXZRODGCWXPKM-GFCCVEGCSA-N	301.317	3.626	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1	461958	AMRKFXICTVXBBA-UHFFFAOYSA-N	303.745	3.908	0	50	DHAA	
CCCCOC(=O)c1ccc(NC(=O)Cc2ccccc2)cc1	2070422	OHELUWMBDIOMLC-UHFFFAOYSA-N	311.381	3.825	0	50	DHAA	
CC(C)=CCSc1nc(=O)c2c3c(sc2[nH]1)CCCC3	8565603	LMLGKNVYXJRLKW-UHFFFAOYSA-N	306.456	3.922	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)C(=O)Nc2cc(Cl)ccc2C)n1	8714381	XQQILRXMZICPMS-NSHDSACASA-N	305.809	3.737	0	50	DHAA	
COc1ccc(CC[C@@H](C)N(CCO)Cc2ccccc2)cc1	12383421	GURHREYCFDPEIW-QGZVFWFLSA-N	313.441	3.511	0	50	DHAA	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1cccnc1	13327016	SESWSQALQQDVON-UHFFFAOYSA-N	318.398	3.696	0	50	DHAA	
Cc1ccccc1N1CCN([C@H]2CCc3ccccc3C2)CC1	23282303	JRFFUAKPYKWFKB-FQEVSTJZSA-N	306.453	3.675	0	50	DHAA	
Fc1ccc(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1	55291837	FWGARVMDNXLEIM-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
FC(F)(F)c1nc2nccc(-c3cccc4ccccc34)n2n1	65365606	UPAJGCPONFEDLJ-UHFFFAOYSA-N	314.270	3.963	0	50	DHAA	
Cc1ccc([C@H](C)NCC(=O)Nc2ccc(Cl)c(C)c2)cn1	65381839	OHKPYJVWAWRPIM-ZDUSSCGKSA-N	317.820	3.641	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)c1nc(C(C)C)cs1	67885078	LILBJILHYQXTJB-CYBMUJFWSA-N	319.430	3.849	0	50	DHAA	
Cc1ccc2nc([C@H]3CCCN3Cc3csc(C)n3)[nH]c2c1	72123864	VODCRCDRQJFBHQ-MRXNPFEDSA-N	312.442	3.973	0	50	DHAA	
CCc1cc(NCc2cccc(OC(F)F)c2)n2nccc2n1	72407446	AASCZQDRYQMUSB-UHFFFAOYSA-N	318.327	3.505	0	50	DHAA	
COC(=O)c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)cc1	97756867	QZDWWMWXZHRTFV-UHFFFAOYSA-N	304.729	3.580	0	50	DHAA	
CC[C@](C)(NC(=O)Nc1ccncc1C)c1nc(C)cs1	120486181	DAKMOCCKGMGTIR-HNNXBMFYSA-N	304.419	3.602	0	50	DHAA	
O=c1[nH]c2c(s1)[C@H](c1ccco1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2	169691492	PGOHYRVPWXTGJJ-VWNXEWBOSA-N	305.424	3.682	0	50	DHAA	
C[C@@H]1c2ccccc2O[C@@H]1C(=O)Nc1cc(-c2ccccc2)on1	175864566	HYRFNZNNJXBJNS-XIKOKIGWSA-N	320.348	3.845	0	50	DHAA	
FC(F)(F)Oc1ccc2c(c1)[C@@H](NCC1CCOCC1)CC2	178282760	AGRQCFWPXJSLNN-HNNXBMFYSA-N	315.335	3.589	0	50	DHAA	
CC(C)(C)C1CCN(C(=O)c2csc([C@@H]3CCCO3)n2)CC1	178927523	YGKWMUZBOWEWIE-AWEZNQCLSA-N	322.474	3.893	0	50	DHAA	
CCc1nc(CN[C@@H]2CCCc3c(OC)cccc32)cs1	194887419	RJCJNFHQJBMSFT-OAHLLOKOSA-N	302.443	3.881	0	50	DHAA	
Oc1cc(OC(F)F)cc(Br)c1Br	263623764	KNZVDCWWGYTDMC-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
CC1(C)C[C@H](c2nc(-c3cncs3)no2)c2ccccc2O1	351235174	YBIBCYCDVXXABG-NSHDSACASA-N	313.382	3.886	0	50	DHAA	
COc1ccccc1[C@@H](C)CC(=O)NCC(C)(C)OCC1CC1	408520940	CGHPCUPVGFZHOF-AWEZNQCLSA-N	319.445	3.510	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)c2c(F)cccc2Cl)c1	372502	BFHPXDAMHIQHAA-SNVBAGLBSA-N	307.752	3.979	0	50	DHAA	
CC(C)c1ccc(C(=O)NC(=S)Nc2ccccc2O)cc1	456005	RYBNTXXFPUPGCB-UHFFFAOYSA-N	314.410	3.642	0	50	DHAA	
CC(C)C(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1	460891	QKBATLMLCIXNPL-MDWZMJQESA-N	308.381	3.933	0	50	DHAA	
Cc1cc(C)c(C)c(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1C	473359	QAYIDJSHBSDJRM-VXGBXAGGSA-N	309.475	3.587	0	50	DHAA	
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@@H]2C=C[C@H]1C2	1481738	YSXKPIUOCJLQIE-ZFMNYDKASA-N	311.469	3.962	0	50	DHAA	in-vitro
COc1ccc(OC)c(NC(=O)Nc2ccc(C(C)=O)cc2)c1	2167530	SCOLDGRVKCJUQG-UHFFFAOYSA-N	314.341	3.550	0	50	DHAA	
OCc1cn(-c2ccc(F)cc2F)nc1-c1ccc(Cl)cc1	2541917	BXGDCIUMBQVZOR-UHFFFAOYSA-N	320.726	3.963	0	50	DHAA	
CCc1c(C(=O)Nc2sccc2C(=O)OC)csc1C	4750105	KOXUTGWQBGFFRF-UHFFFAOYSA-N	309.412	3.719	0	50	DHAA	
CCN(CC)Cc1ccc(NC(=O)c2cccc(F)c2)cc1	5041365	ROGDSCJNGLOFBZ-UHFFFAOYSA-N	300.377	3.920	0	50	DHAA	
Cc1cc(C)n(-c2c(F)c(F)c(Br)c(F)c2F)n1	5536728	WMLCBPHIPJNNDM-UHFFFAOYSA-N	323.087	3.808	0	50	DHAA	
O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCCCC1	6660918	BXQKFRSCXYJRIQ-UHFFFAOYSA-N	319.792	3.587	0	50	DHAA	
CC[C@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(C)c(C)c1	11903301	PMUQZVRIUDKVIW-HNNXBMFYSA-N	315.442	3.911	0	50	DHAA	
O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1	12138006	NUDKZKXLJIDEDG-UHFFFAOYSA-N	319.401	3.839	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@H](C)CNC[C@@H]2CCCO2)c1	16192823	IJNRPSLQUTZEGT-SJORKVTESA-N	305.462	3.902	0	50	DHAA	
Cc1noc(C)c1[C@H]1CCCN1C(=O)Cc1ccccc1Cl	33269902	RCHGDWMQCFARDC-OAHLLOKOSA-N	318.804	3.851	0	50	DHAA	
COC(=O)[C@H](c1ccccc1Cl)N1CCc2ccsc2C1	35643588	ZEIGZKQSYIWMTR-HNNXBMFYSA-N	321.829	3.674	0	50	DHAA	in-vitro
CCCN1CCC[C@H](CNC(=O)c2cccc(C)c2Cl)C1	67784653	XUCDMTHYYCRKRG-CQSZACIVSA-N	308.853	3.500	0	50	DHAA	
O=C(c1ccc[nH]1)N1CCC[C@@H](CCc2ccccc2F)C1	71575422	CBDJUJGPGGYGRA-AWEZNQCLSA-N	300.377	3.639	0	50	DHAA	
COc1ccccc1OC1CCN(c2nc(C)cs2)CC1	77359006	UMINACQSJPLHSJ-UHFFFAOYSA-N	304.415	3.508	0	50	DHAA	
OC[C@H](Cc1ccco1)Cn1ccnc1-c1cc2ccccc2o1	82107859	ILCCEGFEZPKRAF-CQSZACIVSA-N	322.364	3.741	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)Nc2ccc(C)cc2F)C1	96140104	MFOFSBVIWYPORE-AWEZNQCLSA-N	308.397	3.805	0	50	DHAA	
Cc1ccccc1[C@@H](CC(C)C)NC(=O)c1ncncc1Cl	176472696	OXJCNINXKKCVQO-OAHLLOKOSA-N	317.820	3.956	0	50	DHAA	
CCOC(=O)c1ncc(-c2ccc(Br)cc2)s1	199567545	VIXANNJPHGFTTF-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	
c1csc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)c1	243893366	AQLRASXAHOOIBE-ROUUACIJSA-N	304.503	3.977	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc([C@H]2CSCCS2)o1	299743167	MGCPLKDOVGZGKD-AXFHLTTASA-N	314.476	3.509	0	50	DHAA	
CC(C)[C@H](NC(=O)CCN1CCCCCCC1)c1ccccn1	299788466	SPXGUWLYBQBVAB-IBGZPJMESA-N	317.477	3.551	0	50	DHAA	
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc2n[nH]cc2c1	340542557	VVNXWDSHCYTXOP-UHFFFAOYSA-N	320.274	3.537	0	50	DHAA	
CC(C)OC1CC(Sc2nnc(-c3cccs3)n2C)C1	412995447	ZMBFBQZKFIEWIQ-UHFFFAOYSA-N	309.460	3.592	0	50	DHAA	
Cc1nc([C@@H](C)NC(=O)NCc2ccc3occc3c2)cs1	660613629	QAQATURMFASLBD-SNVBAGLBSA-N	315.398	3.758	0	50	DHAA	
CC(C)c1nc(CN[C@@H](C)CCc2c[nH]c3ccccc23)no1	821864790	NPQVEBKUPCXDAB-ZDUSSCGKSA-N	312.417	3.785	0	50	DHAA	
CCc1[nH]nc(Cl)c1CN1CCC(OC2CCCC2)CC1	864089760	SVZXLTFUOLPRIJ-UHFFFAOYSA-N	311.857	3.549	0	50	DHAA	
CC(C)c1nc(-c2noc(-c3ncoc3C3CC3)n2)cs1	888101790	GTXQZNNVUYOHIX-UHFFFAOYSA-N	302.359	3.849	0	50	DHAA	
O=C(NCC1CC1)c1ccc2ccn(Cc3ccccc3)c2c1	888105472	BAKHHPHMWNMPRD-UHFFFAOYSA-N	304.393	3.829	0	50	DHAA	
O=C(c1nncc2ccccc12)N1CCCC[C@H]1c1ccco1	932982639	VNAXSWKWAIUCKI-HNNXBMFYSA-N	307.353	3.590	0	50	DHAA	
CCCCN(Cc1cccc(Cl)c1)C(=O)c1ccnnc1	952873097	VCXHKRTZXLACDB-UHFFFAOYSA-N	303.793	3.573	0	50	DHAA	
COc1nsc(CO)c1-c1cccc(OC2CCCC2)c1	952994249	YDPQYIKMOXSKKC-UHFFFAOYSA-N	305.399	3.632	0	50	DHAA	
CC(C)n1ncc2c1[C@@H](Nc1ncnc3sccc13)CCC2	1342613144	BAWJPXGSXIHHPL-ZDUSSCGKSA-N	313.430	3.958	0	50	DHAA	
COc1cccc([C@H](C)NC[C@H](CO)Cc2ccccc2C)c1	2325742185	BCKJEXUXTSKUNJ-DLBZAZTESA-N	313.441	3.505	0	50	DHAA	
CC1(c2cccc(-c3cnn(-c4ccncc4)c3)c2)CCNCC1	2325856529	TXKKWBZOWOTLMN-UHFFFAOYSA-N	318.424	3.575	0	50	DHAA	
COCCc1ccccc1NC(=O)c1cnc(-c2ccccc2)o1	2325868812	MAYHCOASTWQFHA-UHFFFAOYSA-N	322.364	3.783	0	50	DHAA	
O=C(c1sc2cccc(Cl)c2c1Cl)N1CCOCC1	355177	DWCKNKJGLOJLHP-UHFFFAOYSA-N	316.209	3.681	0	50	DHAA	
CCSc1nc(N)c2c3c(sc2n1)CO[C@@](C)(CC)C3	500851	QBEWKLTVVRNRNS-AWEZNQCLSA-N	309.460	3.627	0	50	DHAA	
CC(C)CNc1ncnc2c1cnn2Cc1ccc(Cl)cc1	522177	OHGUBBOEMZYNSQ-UHFFFAOYSA-N	315.808	3.596	0	50	DHAA	
Cc1cnn(CCc2nnc(Nc3cccc(Cl)c3)s2)c1	2755168	UWAOKFGDZSMRBC-UHFFFAOYSA-N	319.821	3.683	0	50	DHAA	
CC[C@@H](C)NCCOc1ccc(Cl)cc1Br	2823505	BQEULKNBMRWJAB-SECBINFHSA-N	306.631	3.869	0	50	DHAA	
CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2F)cc1	13797255	KOKBJBPNNUHCHG-UHFFFAOYSA-N	321.352	3.732	0	50	DHAA	
c1cc(C2CCOCC2)cc(-c2cc(C3CCOCC3)ccn2)n1	15781983	MKZHFQXHTCUNFZ-UHFFFAOYSA-N	324.424	3.932	0	50	DHAA	
COc1ccc(CNCCc2ccc(Cl)cc2)cc1OC	19720990	OBVWBDITPKEGGJ-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
C[C@H]1CN(C(=O)c2ccccc2Cl)c2ccccc2NC1=O	31903321	KFBHBHXOWUYISX-NSHDSACASA-N	314.772	3.575	0	50	DHAA	
Cc1cccc(CN(C(=O)CC[C@@H]2CCCN(C)C2)C(C)C)c1	55360662	PZVCJQOUUUHSDH-SFHVURJKSA-N	316.489	3.854	0	50	DHAA	
O=C(c1cc(Cl)cc(Br)c1)N1CCCCC1	62064200	RLEPTSJNQXKTIW-UHFFFAOYSA-N	302.599	3.729	0	50	DHAA	
CC(C)c1cc(N2CCO[C@H](c3ccc(Cl)cc3)C2)ncn1	71765380	OITHWVIVKRXARE-INIZCTEOSA-N	317.820	3.831	0	50	DHAA	
Clc1ccccc1N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1	100420092	YTCCOMYLEGDDAK-HRCADAONSA-N	302.849	3.674	0	50	DHAA	
COc1ccc(CN2CC[C@H](c3cnn(C)c3)C2)c2ccccc12	128543483	XTMAUWBISNHWCX-HNNXBMFYSA-N	321.424	3.571	0	50	DHAA	
COCc1ccc([C@@H]2CCCN2CCOc2ccccc2F)o1	131402167	MAHCGYZEIQKNMJ-INIZCTEOSA-N	319.376	3.781	0	50	DHAA	
COc1cccc([C@H]2CCCN2C(=O)c2ccc(Cl)cn2)c1	134536289	XGAGCUWLIPBWKL-MRXNPFEDSA-N	316.788	3.721	0	50	DHAA	
C[C@H](NC(=O)N[C@@H]1CCCOCC1)c1ccc2ccccc2c1	179680510	MOHPIDQQANGCNS-KBXCAEBGSA-N	312.413	3.769	0	50	DHAA	
Cc1cnc(C(C)(C)NC(=O)Nc2c(C)cccc2F)s1	182773958	PMAVNJOVSSYJIL-UHFFFAOYSA-N	307.394	3.956	0	50	DHAA	
CC[C@H]1Cc2ccccc2CN1C(=O)Cc1cccc(COC)c1	189134723	IDOLITRNIZGPAZ-FQEVSTJZSA-N	323.436	3.739	0	50	DHAA	
CSc1ccccc1C(=O)N1CCC[C@@H]1c1c(C)n[nH]c1C	194372395	IMLQOLXVPZHZFP-CQSZACIVSA-N	315.442	3.726	0	50	DHAA	
Cc1cccc(Nc2ccccc2C(=O)N2CCC(N)CC2)c1C	237761235	RRXUHBCSZDVDOJ-UHFFFAOYSA-N	323.440	3.610	0	50	DHAA	
CC(=O)N(C1CCC1)[C@@H]1CCCN(C[C@H]2CC=CCC2)CC1	328632930	LPAJUDSVQLGTHT-PKOBYXMFSA-N	304.478	3.598	0	50	DHAA	
Cc1c(N[C@H](C2CCCC2)C2CC2)cnn1C1CCOCC1	453262032	VNLZDCUVRWXEEJ-GOSISDBHSA-N	303.450	3.924	0	50	DHAA	
Oc1cccc2c1CCC[C@H]2N[C@@H]1CCO[C@@H](c2cccnc2)C1	647338405	MLNKUFUAHPJXTH-XFQXTVEOSA-N	324.424	3.675	0	50	DHAA	
CCN1CCC[C@H](c2nc(C3CC3)nn2CCc2ccccc2)C1	670467776	RMFBVJJUMXZNEB-SFHVURJKSA-N	324.472	3.598	0	50	DHAA	
Cc1ccc2c(c1)cc(CN1Cc3ccccc3[C@H](O)C1)n2C	825206791	JSJOLINPBNPFTI-HXUWFJFHSA-N	306.409	3.536	0	50	DHAA	
CO[C@H](C(=O)Nc1cncc(C)c1)c1ccccc1C(F)(F)F	934278235	VVFWOTADLFWFPB-AWEZNQCLSA-N	324.302	3.735	0	50	DHAA	
CC(C)[C@@H]1N(C(=O)Nc2cc(C3CC3)nn2C)CC12CCCC2	1466610627	DWGYERGLUZQDEE-INIZCTEOSA-N	316.449	3.730	0	50	DHAA	
CCCN1CCC[C@@H](n2ccnc2-c2ccc3c(c2)CCO3)C1	1857681971	KTUOLSDHVMDSLS-QGZVFWFLSA-N	311.429	3.532	0	50	DHAA	
Cc1nc(Cl)ccc1CN[C@@H](C)C1=Cc2ccccc2OC1	1875291897	PFPHJWGNXKOONT-LBPRGKRZSA-N	314.816	3.998	0	50	DHAA	
Cc1cc(C(F)(F)F)cnc1-c1ccc2nc(O)n(C)c2c1	1875320096	GPVIXXSIVSIUBT-UHFFFAOYSA-N	307.275	3.668	0	50	DHAA	
Cn1ccc(C(C)(C)NCc2ccc(-c3ccsc3)nc2)n1	2325774176	KVGRLKKJUCUVLT-UHFFFAOYSA-N	312.442	3.569	0	50	DHAA	
C[C@]1(O)c2ccccc2C(=O)N1CCc1cccc2ccccc12	87513	HTHRKJIVIQZAPP-NRFANRHFSA-N	317.388	3.703	0	50	DHAA	
O=C1c2ccccc2C[C@@]12O[C@H]2c1ccc(Br)cc1	163804	NQZFTSFFBARDLY-JKSUJKDBSA-N	315.166	3.698	0	50	DHAA	
COCc1nc2ccccc2n1CCOc1ccc(Cl)cc1	246953	DCVQQLRZEKKDDT-UHFFFAOYSA-N	316.788	3.915	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=S)NC[C@H](O)c1ccccc1	305054	HXQCRQSNOQDWEO-HNNXBMFYSA-N	320.845	3.668	0	50	DHAA	
COc1cc(-c2noc(C3CCCCC3)n2)cc(OC)c1OC	380281	VONITYIPLRGGIQ-UHFFFAOYSA-N	318.373	3.810	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1cccc(SC)c1	441177	GVQVHGZLVBYXII-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
CC(=O)Nc1c(-c2ccccc2)c(C)nn1Cc1ccccc1	448922	HLZWYLFERCQEMF-UHFFFAOYSA-N	305.381	3.865	0	50	DHAA	
CC[C@H](C(=O)Nc1nnc(-c2ccncc2)s1)c1ccccc1	1053416	AADQDOVXNOIIGA-AWEZNQCLSA-N	324.409	3.732	0	50	DHAA	
CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC)c3C)C2)cc1	1069795	OADJEVMHGZYJIU-CQSZACIVSA-N	311.381	3.585	0	50	DHAA	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccccc1C(F)(F)F	1640133	HPVQBLAIZMVNQY-UWVGGRQHSA-N	315.291	3.535	0	50	DHAA	
CCOc1ccccc1NC(=O)c1cc(-c2ccccc2)on1	2795584	AEQNJQNDCBNQAM-UHFFFAOYSA-N	308.337	3.993	0	50	DHAA	
O=C(CSc1nnc(-c2ccco2)o1)c1ccc(F)cc1F	2809633	UEQCWZYKKSBHSP-UHFFFAOYSA-N	322.292	3.583	0	50	DHAA	
Cc1nn(-c2ccc(C(=O)O)cc2)c(C)c1Oc1ccccc1O	3177570	LIRIDDGCXRDXDO-UHFFFAOYSA-N	324.336	3.685	0	50	DHAA	
Cc1ccccc1CNC(=O)C1CCN(Cc2ccccc2)CC1	9062786	BSHKJWNWMRLFCI-UHFFFAOYSA-N	322.452	3.523	0	50	DHAA	
Cc1cccc(C)c1NC(=O)c1nnn(-c2ccccc2F)c1C	11690278	LPHBWDMQMJZIGC-UHFFFAOYSA-N	324.359	3.584	0	50	DHAA	
COc1ccc(CN(C(C)=O)C2CCCC2)cc1OC(C)C	12135192	HMJSJDFYKQFGSR-UHFFFAOYSA-N	305.418	3.774	0	50	DHAA	
CCCCOCCOc1cc2c(c3ccccc13)C(=O)C=CC2=O	43214950	XJYHYNXJNOQMNP-UHFFFAOYSA-N	324.376	3.971	0	50	DHAA	
C[C@]1(C(c2ccccc2)c2ccccc2)NCCc2[nH]cnc21	67842453	NEKRMRIRZFNVPJ-HXUWFJFHSA-N	303.409	3.603	0	50	DHAA	
CCc1cc(N[C@H](C)c2nc(C)sc2C)n2nccc2n1	72143778	IJTBALDDFVHMFB-SECBINFHSA-N	301.419	3.538	0	50	DHAA	
Cc1cncc(-n2ccnc2-c2ccc([C@@H](C)N(C)C)cc2)c1	72427117	ALRNXVJNFPCSOL-OAHLLOKOSA-N	306.413	3.865	0	50	DHAA	
COc1cc2c(cc1OC)C(=C(Cl)Cl)NC(C)(C)C2	100593009	DAPRDMMCWTUOSW-UHFFFAOYSA-N	302.201	3.732	0	50	DHAA	
Oc1ccc(C2CCC(N[C@H]3CCO[C@H](C4CC4)C3)CC2)cc1	155113171	WRQWNDSBORMSRQ-NXFLIZTESA-N	315.457	3.966	0	50	DHAA	
Fc1ccc2ncnc(NCCc3cc(F)c(F)c(F)c3)c2c1	170593382	ZAFFBAXXMHSOKZ-UHFFFAOYSA-N	321.277	3.841	0	50	DHAA	
COc1ccccc1Oc1ccc(NC(=O)C(C)(C)OC)cc1	170969601	VZRPDSRXCIKDES-UHFFFAOYSA-N	315.369	3.851	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc(COc2ccccc2F)n1	190399669	JJPNHNBFVBBLEY-NHYWBVRUSA-N	320.364	3.706	0	50	DHAA	
Cc1ccccc1-n1cc(CN(C)CCC[C@@H]2CCCO2)cn1	216205196	ZQRYSNZHGFUNTF-GOSISDBHSA-N	313.445	3.572	0	50	DHAA	
C[C@@H]1C[C@H](c2ccccc2)[C@@H](C)N1C(=O)c1ncncc1Cl	221930237	GCBPSWZRRPSZDC-BZPMIXESSA-N	315.804	3.537	0	50	DHAA	
O=C(O)c1ccc(C(=O)N(CC2CC2)c2ccccc2)s1	237965514	CQDSECGCZFOKNH-UHFFFAOYSA-N	301.367	3.503	0	50	DHAA	
COc1ccc(-c2noc(-c3sc4ncccc4c3N)n2)cc1	252478638	AQVZSPXCBAVEGO-UHFFFAOYSA-N	324.365	3.604	0	50	DHAA	
CC[C@@H](Cc1ccccc1)NC(=O)Nc1ccc(COC)cc1	252496296	PGEQGSWEZATKTE-KRWDZBQOSA-N	312.413	3.976	0	50	DHAA	
C[C@@H]1CCN(Cc2ncnn2C(C)(C)C)[C@H](c2ccco2)C1	253392631	SCYKMURPJHQTAL-KGLIPLIRSA-N	302.422	3.599	0	50	DHAA	
Cc1cccc(CN[C@H]2CSC[C@H]2C)c1Br	253393516	DYSKIDLOLXLQAJ-PWSUYJOCSA-N	300.265	3.599	0	50	DHAA	
COc1ccc2oc([C@H](C)NCc3ccc(C)nn3)c(C)c2c1	414328779	CPGSOOFFURZMLZ-ZDUSSCGKSA-N	311.385	3.699	0	50	DHAA	
COCCC1CCN(C(=O)N[C@H](C)c2ccccc2Cl)CC1	426522863	JGTYCZSMKALDNB-CYBMUJFWSA-N	324.852	3.859	0	50	DHAA	
FC(F)(F)C12CC(CN1Cc1csc(-c3ccco3)n1)C2	459766902	JVLLHSZJOGSHHH-UHFFFAOYSA-N	314.332	3.930	0	50	DHAA	
CC(C)(C)c1ccc(OCc2nc([C@@]3(C)CCCO3)n[nH]2)cc1	822306780	XMQUERPMLRBOPF-GOSISDBHSA-N	315.417	3.707	0	50	DHAA	
CN(CC[C@H]1CCCCO1)C1CCN(c2ccccc2F)CC1	952963122	FPEJNMYHUOSFQM-QGZVFWFLSA-N	320.452	3.686	0	50	DHAA	
O=C(CCC1CCCCCC1)N1CCC[C@@H]1c1nccc(O)n1	1615548793	PCLISZKPSZYVJT-OAHLLOKOSA-N	317.433	3.596	0	50	DHAA	
FC(F)(F)Oc1cccc(-c2nccn2C2CCOCC2)c1	1875249190	KWQJGPGNKBPWTR-UHFFFAOYSA-N	312.291	3.800	0	50	DHAA	
CC(C)=CCC/C(C)=C/CN1C[C@@H](O)[C@H](Cc2ccccn2)C1	1875249341	VSZZXZHVKQYBQF-YLBLARDPSA-N	314.473	3.610	0	50	DHAA	
C[C@H](c1c(F)cc(F)cc1F)n1cc([C@@H]2CCCCO2)nn1	2325772324	YWLFAUYXHREXGA-OTYXRUKQSA-N	311.307	3.546	0	50	DHAA	
CCOC(=O)c1cnc2c(C)cccc2c1NCc1ccco1	84772	QDOWIAMDIQTEBJ-UHFFFAOYSA-N	310.353	3.925	0	50	DHAA	
CC[C@@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)O	131658	UMHHCAZUDNMRSB-SECBINFHSA-N	308.428	3.525	0	50	DHAA	
Nc1c(Br)cc(Br)cc1C(F)(F)F	165472	ZYBKXMTWWFTYKN-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	in-vitro
O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccc(F)cc1	466539	WJMAZTUOVFWRJI-BJMVGYQFSA-N	303.764	3.851	0	50	DHAA	
CCCC[C@@H](CC)C(=O)Nc1ccccc1C(=O)NC(C)C	2877442	ASZIYIDSTMXCKL-CQSZACIVSA-N	304.434	3.980	0	50	DHAA	
O=C(Cc1ccccc1)NC(=S)Nc1cccc2ccccc12	4620757	OTYPXUGZAAZVAF-UHFFFAOYSA-N	320.417	3.896	0	50	DHAA	
Cc1ccc(CNC(=O)c2ccc(CN3CCCCC3)cc2)cc1	10338983	YZVUGXKUPHELSM-UHFFFAOYSA-N	322.452	3.911	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2ccc3nc(C)cc(O)c3c2)c1	12324534	WWIHZNRGTWPTPM-UHFFFAOYSA-N	320.348	3.704	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=S)Nc1ccc2nccnc2c1	15684700	WNQDFHAOXVJMLK-GFCCVEGCSA-N	320.421	3.778	0	50	DHAA	
Cc1ccc(Cn2c(=S)[nH]c3sc(C)cc3c2=O)cc1	17030862	QMUYYEUZZBTGCQ-UHFFFAOYSA-N	302.424	3.786	0	50	DHAA	
CCC(=O)c1ccccc1OCCCCN1C[C@@H](C)O[C@H](C)C1	20653380	DUQKKLVIXMWGNZ-HZPDHXFCSA-N	319.445	3.548	0	50	DHAA	
CC(C)(NC(=O)Cc1ccc(Cl)cc1)[C@H](O)c1ccccc1	39248434	HPRCFCOUBRZYKI-QGZVFWFLSA-N	317.816	3.511	0	50	DHAA	
COc1cc2c(c3ccccc13)C(=O)C(Cl)=C(Cl)C2=O	43214941	ILLANVAZKYAVFS-UHFFFAOYSA-N	307.132	3.917	0	50	DHAA	
O=C(O)c1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1	65350669	ZSACUTOXWGVAFC-UHFFFAOYSA-N	310.227	3.769	0	50	DHAA	in-vitro
CC(C)(C)SCCNC(=O)Nc1ccc(OC(F)F)cc1	67253081	UVDFYUBVCATAGO-UHFFFAOYSA-N	318.389	3.941	0	50	DHAA	
CCN(Cc1noc(C2CCC2)n1)C(=O)Nc1ccc(F)cc1	96152334	JJBKEPUUNFVXPM-UHFFFAOYSA-N	318.352	3.530	0	50	DHAA	
C[C@H]1c2ccccc2O[C@H]1C(=O)Nc1cccc(-c2cnco2)c1	117621436	KHKRZNXLEBOTPC-KPZWWZAWSA-N	320.348	3.845	0	50	DHAA	
CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)O)cc1Cl	148036704	YHVIKIKTANFPCN-QPJJXVBHSA-N	303.141	3.658	0	50	DHAA	
CC1(C)C[C@@H](NC(=O)c2cccc(OC3CCCC3)c2)CCO1	153755420	XNWVNKDJJSKFQX-HNNXBMFYSA-N	317.429	3.695	0	50	DHAA	
CC(C)(C)C[C@H]1CCCN1C(=O)NCCSC(F)(F)F	170602092	JNPWXBCNUOSGLT-SNVBAGLBSA-N	312.401	3.850	0	50	DHAA	
C[C@@H]1CCN(C(=O)Nc2ccncc2F)[C@@H]1c1cccc(F)c1	184223072	XCNICYFQMBKQAJ-BZNIZROVSA-N	317.339	3.975	0	50	DHAA	
O=C(Nc1ccc2ncsc2c1)[C@@H]1CCCc2cccnc21	194022755	YVDQRGQPVRGAOH-CYBMUJFWSA-N	309.394	3.750	0	50	DHAA	
CCO[C@@H]1C[C@@H](N(C)C(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C12CCCC2	225382952	GXYFQBYTQFWRSI-FIDHJVLJSA-N	305.462	3.619	0	50	DHAA	
Cc1cc(C(=O)N(C)[C@@H]2CCCc3cccnc32)c(C)n1C1CC1	242140813	WPLUCBVINCQFTD-GOSISDBHSA-N	323.440	3.984	0	50	DHAA	
Cc1cc(C)c(C(=O)N(C)Cc2cccc3cnccc23)cn1	244852548	UUJCNZLSIVSHJL-UHFFFAOYSA-N	305.381	3.519	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)[C@H]2C[C@H]2c2cccc3ccccc23)no1	252585790	LDBPIOUJCNUYRR-GOPGUHFVSA-N	321.380	3.512	0	50	DHAA	
O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2C=C[C@H]1[C@@H]1C[C@H]21	257355756	CNAQFPWUPSEJNL-CSMSZQAISA-N	324.445	3.617	0	50	DHAA	
O=C(CC1OCCCO1)N(c1ccsc1)C1CCCCC1	285090599	WCYAUAOMBRNDJX-UHFFFAOYSA-N	309.431	3.567	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@@H](C)c1cc(O)ccc1F)CCO2	872062763	JUJDSEUEWWKJJV-GTNSWQLSSA-N	317.360	3.714	0	50	DHAA	
COC[C@H](c1ccccn1)N(C)Cc1cc(C)c(F)c(C)c1	952969296	ATFRYFURDDFKMX-QGZVFWFLSA-N	302.393	3.657	0	50	DHAA	
CC[C@@H](Cn1ccnc1)NCc1c(OC)ccc2ccccc12	952976802	IERSHQLVJOBFED-INIZCTEOSA-N	309.413	3.613	0	50	DHAA	
Cc1cncc(N[C@H](c2cccnc2)c2ccc(C)c(C)c2)n1	1529155666	YKBBAHYFAPTCJF-IBGZPJMESA-N	304.397	3.998	0	50	DHAA	
CN1CCC(Oc2cccc(-c3cnc4ccccc4n3)c2)CC1	1775980113	UWAWYAAOLPRKBA-UHFFFAOYSA-N	319.408	3.770	0	50	DHAA	
CC[C@]12C[C@@H]1CN(c1cc(C)c3cc(OC)cc(OC)c3n1)C2	1775981763	WIQGNRKUHLECCL-BFUOFWGJSA-N	312.413	3.797	0	50	DHAA	
Fc1cccc(F)c1-c1nccn1Cc1ccc2nc[nH]c2c1	1857671369	GZLXOMCQCWYFKN-UHFFFAOYSA-N	310.307	3.753	0	50	DHAA	
Cc1nc2ccccc2nc1-c1nccn1CCCOC(C)C	1857704731	DALZOPCUIKTESX-UHFFFAOYSA-N	310.401	3.617	0	50	DHAA	
O[C@H](Cn1ccnc1)c1cccc(-c2cc(F)ccc2F)c1	2325880130	VSWOHKUHGYCFCA-QGZVFWFLSA-N	300.308	3.562	0	50	DHAA	
COc1ccc2ccccc2c1N=c1[nH]nc([C@H](C)OC)s1	2356139206	OBVPFJSWOWDVAN-JTQLQIEISA-N	315.398	3.573	0	50	DHAA	
O=C(Nc1ccccc1)c1ccccc1I	61524	LJOZMWRYMKECFF-UHFFFAOYSA-N	323.133	3.544	0	50	DHAA	biogenic,in-vitro
O=C(Nc1nccs1)c1cccc2c1C(=O)c1ccccc1-2	134072	JOOCSHUEOQMEDW-UHFFFAOYSA-N	306.346	3.607	0	50	DHAA	
COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1cccs1)CC2	152618	BBOVDPGAXNQOQH-NSHDSACASA-N	317.410	3.525	0	50	DHAA	
O=S(=O)(Nc1ccccc1Cl)c1ccccc1Cl	295261	IKJZEAQSFDCBPY-UHFFFAOYSA-N	302.182	3.794	0	50	DHAA	
Cc1cc(Br)cc(C)c1NC(=O)c1cccnc1	447524	IDEGUAGFNDVMSV-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
Cc1ccc(CNC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	476599	FUBWWKPGZKXROB-ZDUSSCGKSA-N	303.789	3.732	0	50	DHAA	
CCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1	531490	MWTMWKBMCCWSOU-UHFFFAOYSA-N	322.393	3.919	0	50	DHAA	
COc1cccc(OC)c1C(=O)Nc1ccc(C)c(Cl)c1	2493900	UMRDEQVQFRHBHC-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
O=C(COc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2	4030862	QYPWRKCQNYOKHA-UHFFFAOYSA-N	319.832	3.804	0	50	DHAA	
O=C(c1ccncc1)c1ccc(NCCC(=O)c2ccco2)cc1	4624358	KGJPMJSFPKEOHP-UHFFFAOYSA-N	320.348	3.591	0	50	DHAA	
O=Cc1ccccc1OCCCOc1cccc2cccnc12	4870371	QGNFGIXTKZKYFC-UHFFFAOYSA-N	307.349	3.895	0	50	DHAA	
C[C@@H](O)CNCc1ccc(-c2ccc(Cl)cc2Cl)o1	4942920	PBINHKISSDLYSG-SECBINFHSA-N	300.185	3.724	0	50	DHAA	
Cc1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)no1	7346247	RBLUCKAZXKXMJO-UHFFFAOYSA-N	320.392	3.935	0	50	DHAA	
CCc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)s1	16603232	QNDGTHHKVUEWDG-UHFFFAOYSA-N	314.454	3.581	0	50	DHAA	
COc1ccccc1N1CCN(C(=O)CCC(C)C)CC1(C)C	19113380	WBZLTLKDCBUBQT-UHFFFAOYSA-N	318.461	3.559	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccnn1Cc1ccc(C)cc1	28292224	GGTBQJQEIDQOTP-UHFFFAOYSA-N	321.380	3.501	0	50	DHAA	
O=C1C[C@H](c2ccc(Cl)cc2)c2cnn(-c3ccccc3)c2N1	64667212	PKZNUFOQFIWEJS-OAHLLOKOSA-N	323.783	4.000	0	50	DHAA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1cccs1)CC(=O)N2	65364233	MCHPZIJSFCTPNA-ZDUSSCGKSA-N	309.394	3.716	0	50	DHAA	
COc1cc([C@@H]2c3[nH]cnc3CCN2CCC(C)C)ccc1F	67843223	FBIROYXMJZAAIR-GOSISDBHSA-N	317.408	3.551	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@H]2c1cc(Cl)ccc1F	72115868	WEWRTJBQXZYGDS-JTQLQIEISA-N	321.783	3.905	0	50	DHAA	
C[C@H](c1ccc(CN2CCCC3(CCOCC3)C2)cc1)N(C)C	97681949	IRYLIPQFZQTNIU-QGZVFWFLSA-N	316.489	3.702	0	50	DHAA	
C[C@H](c1nc(C2CC2)no1)N1CCc2c([nH]c3ccccc23)C1	126490560	FTWFZBQGYNQGCF-LLVKDONJSA-N	308.385	3.548	0	50	DHAA	
C[C@H](CC(=O)N1CCc2sccc2C1)c1cccc(F)c1	172222415	DTDDMXDTGZGYPP-GFCCVEGCSA-N	303.402	3.966	0	50	DHAA	
Cc1ccc(CN2CC[C@H](c3sccc3C)[C@@H](O)C2)cc1	248056234	BZJHGGDLIBUFQF-IRXDYDNUSA-N	301.455	3.715	0	50	DHAA	
O=C(OC1CCCCCCC1)C1CCN(CC(F)(F)F)CC1	253419322	MRUWTRUWHKCQLX-UHFFFAOYSA-N	321.383	3.917	0	50	DHAA	
CC(C)(C)[C@H]1CN(C(=O)c2cccc(C(N)=O)c2)c2ccccc21	278529580	YYQNLGGRQBRFBR-INIZCTEOSA-N	322.408	3.576	0	50	DHAA	
Cc1nc(CN2CCCC[C@@H]2c2nnc(C3CCC3)o2)oc1C	286036398	BKDVTYOOZLFKBE-CQSZACIVSA-N	316.405	3.669	0	50	DHAA	
Cc1cc(O)c(C(=O)N2CCC[C@@H](C(C)(C)C)CC2)c(C)n1	299800937	XDWCUGHUMXHTMJ-CQSZACIVSA-N	304.434	3.692	0	50	DHAA	
CC(=O)Nc1ccc(C)c(NC[C@H](C)CC2CCOCC2)c1	338948355	LWSDUFHPGKCBHR-CYBMUJFWSA-N	304.434	3.818	0	50	DHAA	
C[C@@H](CCO)NCc1cnn(C2CCCC2)c1-c1ccccc1	421362924	KFHBLISISHAVDW-HNNXBMFYSA-N	313.445	3.526	0	50	DHAA	
C[C@@]1(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1(F)F	421452834	NHBGCLQXERNTIS-ZDUSSCGKSA-N	312.316	3.933	0	50	DHAA	
O=C(NC1CC1)c1ccnc(-c2cccc(C(F)(F)F)c2)c1	426563190	MWWNGKOOUSTHLE-UHFFFAOYSA-N	306.287	3.660	0	50	DHAA	
CN(C)C(=O)c1ccc(C(=O)Oc2ccc(C3CCC3)cc2)cc1	767227946	DCZPIRCUSHTASZ-UHFFFAOYSA-N	323.392	3.875	0	50	DHAA	
CCCCSCc1cc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)oc1C	1074617701	SWOMBHOCNJRVAJ-RRFJBIMHSA-N	323.458	3.529	0	50	DHAA	
CC[C@]12C[C@H]1CN(C(=O)c1ccc(N3CCCC3)c(Cl)c1)C2	1772806697	IWCJOTDVERQUSZ-KBXCAEBGSA-N	318.848	3.812	0	50	DHAA	
c1cnc2cc(-c3nccn3[C@H]3CCCN4CCC[C@@H]34)ccc2c1	1857687337	SJJBNDMGQPFHMU-OALUTQOASA-N	318.424	3.898	0	50	DHAA	
COc1cc(C)c(-c2nccn2CC[C@@H]2CCOC2)cc1C	1857716728	QBKCUDFMCRIPPB-OAHLLOKOSA-N	300.402	3.602	0	50	DHAA	
Cc1ccc(CCNC(=O)c2ccccc2SC(F)F)o1	1875258568	MRPSDBKKXRIJHX-UHFFFAOYSA-N	311.353	3.875	0	50	DHAA	
C[C@H](Oc1ccccc1)c1csc(NC(=O)c2ccon2)n1	1940197607	CDIVNQQMRPEGNE-JTQLQIEISA-N	315.354	3.523	0	50	DHAA	
O=C(NCCc1c[nH]c2cccnc12)c1csc2ccccc12	2325823917	ILGCDCZDNQMZDT-UHFFFAOYSA-N	321.405	3.750	0	50	DHAA	
Cc1cc(CN(C)C2=NC[C@H](c3ccccc3)N2)ccc1Cl	2325863666	RTQPDRUYIILPSE-QGZVFWFLSA-N	313.832	3.781	0	50	DHAA	
Sc1n[n+]2c(-c3ccccc3)cc(-c3ccccc3)nc2s1	230337	IUMVFKYNVOFCDY-UHFFFAOYSA-O	322.438	3.900	0	50	DHAA	
O=C(CCN1CCc2ccccc2C1)Nc1cccc(Cl)c1	452975	JLNSLLGNIUAVRJ-UHFFFAOYSA-N	314.816	3.727	0	50	DHAA	
O=C(NCc1cccnc1)c1ccccc1CCc1ccccc1	1066885	QIOOGDZCXIWZMA-UHFFFAOYSA-N	316.404	3.797	0	50	DHAA	
Cc1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1	1824939	ZMTDRKIXLMJGLV-UHFFFAOYSA-N	315.380	3.927	0	50	DHAA	
O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccs1	2362761	PPAQJCOCLUALHG-UHFFFAOYSA-N	304.802	3.855	0	50	DHAA	
COc1cccc(OCCCCOc2ccccc2OC)c1	2904650	ZMTITGLOOUHZFR-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
CSc1ccccc1NC(=O)c1cc(-c2ccco2)on1	3908420	KJKWSUWHLDIQLB-UHFFFAOYSA-N	300.339	3.909	0	50	DHAA	
COc1cccc(C=O)c1OCCCCN1C[C@@H](C)C[C@H](C)C1	4842391	AKJFEVXBGULWHZ-HOTGVXAUSA-N	319.445	3.645	0	50	DHAA	
COc1ccc(OC)c([C@H]2CC(=O)Nc3c2ccc(C)c3C)c1	4911006	NFWVNYCVMANQPW-HNNXBMFYSA-N	311.381	3.795	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1ccc(F)cc1	8160411	SMEZNFDVAAZSLK-KRWDZBQOSA-N	315.344	3.636	0	50	DHAA	
CSc1cccc(NC(=O)CCc2ccc3c(c2)OCO3)c1	10405114	MOSAJOSLNYXHHZ-UHFFFAOYSA-N	315.394	3.709	0	50	DHAA	
COc1cc(CNC(C)C)ccc1OCc1ccc(F)cc1	10435867	COOLZPYQLHTTAM-UHFFFAOYSA-N	303.377	3.911	0	50	DHAA	
CC1(CCC(=O)N2CCO[C@H](Cc3ccccc3Cl)C2)CC1	12711948	RMXXRJBRXXUOES-OAHLLOKOSA-N	321.848	3.690	0	50	DHAA	
CC1CCC(N2CCN(CCCc3ccccc3)CC2)CC1	19900105	OKTJACYBBMUWKW-UHFFFAOYSA-N	300.490	3.816	0	50	DHAA	
C/C=C/c1ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c(OC)c1	20167271	UXWDHYCZFMMUQB-MCXNIAKKSA-N	319.445	3.606	0	50	DHAA	
C[C@H](CCc1ccccc1)NC(=O)c1noc2c1CCCCC2	32093585	GPIAOYVBIWMGMG-CQSZACIVSA-N	312.413	3.695	0	50	DHAA	
CCC(CC)C(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1	48436095	FNFQYZJVNMNNEP-UHFFFAOYSA-N	318.465	3.535	0	50	DHAA	
O=C(NC[C@@H]1CCCOC1)c1ccc(-c2ccccc2Cl)o1	55921832	AUKLKTQYVFJTDA-LBPRGKRZSA-N	319.788	3.756	0	50	DHAA	
Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2O)c(C)s1	150855250	UXOVQWOVZBSWQY-UHFFFAOYSA-N	317.819	3.525	0	50	DHAA	
Cc1c(C(=O)Cn2c(C)csc2=O)sc2ccccc12	172068018	QRASUVCAOYIFTE-UHFFFAOYSA-N	303.408	3.624	0	50	DHAA	
COc1cccc(CNc2ccc(Cl)c(C[S@](C)=O)c2)c1	195559147	HCSLUHOFKATJKV-NRFANRHFSA-N	323.845	3.839	0	50	DHAA	
CCOC(C)(C)C(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1	222523182	WNRJPYRMGIHIBI-AWEZNQCLSA-N	309.837	3.861	0	50	DHAA	
CCCC(CCC)S(=O)(=O)NCCc1c[nH]c2ccccc12	225549020	IIZAAUKCGIGGJE-UHFFFAOYSA-N	322.474	3.599	0	50	DHAA	
CC[C@@H](NC(=O)c1ccc(-c2ccc(C)o2)cc1)[C@H]1C[C@H](O)C1	244633722	GIJZXLQZYLBBGV-BRWVUGGUSA-N	313.397	3.534	0	50	DHAA	
Fc1c(Cl)cccc1CN[C@H]1CCCO[C@@H]1c1ccncc1	275644113	TWAGHWVPMVELEM-DOTOQJQBSA-N	320.795	3.884	0	50	DHAA	
Cc1nc(/C=C/c2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)cs1	299751471	QOYNYUSKVDVYNM-GSKXSAQWSA-N	319.430	3.924	0	50	DHAA	
CCOC1CC2(CCN(C(=O)Nc3scnc3C(C)C)C2)C1	333227601	XKIDXJQTKVQCRT-UHFFFAOYSA-N	323.462	3.689	0	50	DHAA	
CO[C@@]1(C)CCCN(C(=O)N[C@H](C)CCc2ccc(C)o2)CC1	366312313	ONFVUSJCBVFBAM-KDOFPFPSSA-N	322.449	3.510	0	50	DHAA	
CSc1nc(-c2ccc([C@H](C)N3CCCCC3)cc2)n[nH]1	426526449	PMIWTXHADWRYHR-LBPRGKRZSA-N	302.447	3.741	0	50	DHAA	
C/C(=C\c1cccc(C(F)(F)F)c1)CN1CCc2n[nH]cc2C1	623243207	XMVUTMVVKFWLIS-KPKJPENVSA-N	321.346	3.890	0	50	DHAA	
CCCc1nnc(N(C)Cc2c[nH]nc2-c2ccccc2)s1	670445303	VTICRZIGMYRKOF-UHFFFAOYSA-N	313.430	3.517	0	50	DHAA	
Cc1cc(CN[C@H](c2ccccc2)[C@@H](O)c2ccccc2)no1	794669521	UPCMUIUASLOYIK-MOPGFXCFSA-N	308.381	3.548	0	50	DHAA	
Cc1cnccc1CNC1CCN(c2cccc(C)c2C)CC1	1506417510	LHHBFSHGQUQHMU-UHFFFAOYSA-N	309.457	3.765	0	50	DHAA	
CC1=N[C@@H](CC(C)C)C(=O)Nc2cc(Br)ccc21	1615058652	UBESIVGLUMZFLS-ZDUSSCGKSA-N	309.207	3.625	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H](c1nc(-c2ccoc2)no1)C1CCC1	1615553138	UOVUGNUMOOMLLY-LBPRGKRZSA-N	319.361	3.696	0	50	DHAA	
CCCOc1ccccc1-c1nnc(N2CCC(F)(F)CC2)o1	1772709911	KOYHLCSVPHCGLO-UHFFFAOYSA-N	323.343	3.761	0	50	DHAA	
C[C@@]1(NC(=O)c2csc(C3CCCCC3)c2)CCC[C@@H]1O	2325840681	LDXGWKKEZWUUBG-DOTOQJQBSA-N	307.459	3.829	0	50	DHAA	
O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)c1	68043	MZPBTYRBUIFHEJ-UHFFFAOYSA-N	315.316	3.647	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCCC2	91100	OECXAGGAYRRUIC-UHFFFAOYSA-N	319.382	3.567	0	50	DHAA	
Cc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](C)C3	132341	KRRHIEDPTCNUPZ-GFCCVEGCSA-N	324.449	3.940	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)CCCc1ccccc1	363478	UFNFCLGKFGNQRF-UHFFFAOYSA-N	311.381	3.825	0	50	DHAA	
Cc1cc(SCC(=O)N2CCCCC2)nc2c(C)cccc12	2869104	XTRWHVJTTPLICI-UHFFFAOYSA-N	314.454	3.956	0	50	DHAA	
CC[C@H](COC(=O)Nc1cccc2ccccc12)NC(=O)OC	2875329	BCNZBYCDOZBIAQ-CYBMUJFWSA-N	316.357	3.523	0	50	DHAA	
Cc1cc(C)c(C)c(S(=O)(=O)N(C)c2ccccc2)c1C	2881732	ZJEXBTYYRJWGIS-UHFFFAOYSA-N	303.427	3.745	0	50	DHAA	
Cc1cccc(O[C@@H](C)C(=O)NCc2ccc(Cl)cc2)c1	3524065	KVXXPMBJBVKQLR-ZDUSSCGKSA-N	303.789	3.732	0	50	DHAA	
O=C(COc1ccc2ccccc2c1)NCCCc1ccccc1	5682659	QEMYOQYKWHFODQ-UHFFFAOYSA-N	319.404	3.968	0	50	DHAA	
CCN(C[C@@H](O)COc1ccc2c(c1)CCC2)C1CCCCC1	6400975	PEVHJXKQXUGEQB-LJQANCHMSA-N	317.473	3.570	0	50	DHAA	
Cc1cc(C)cc(C(=O)N2CCN(c3ccccc3C)CC2)c1	7793124	FVUVQTMWXBUAHX-UHFFFAOYSA-N	308.425	3.574	0	50	DHAA	
CCOC(=O)c1nc(-c2ccccc2)sc1Br	8698504	ONAJVAODOMRERW-UHFFFAOYSA-N	312.188	3.749	0	50	DHAA	in-vitro
Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)CC(C)C	9226494	HQWCBNIOQRNLBW-UHFFFAOYSA-N	300.358	3.825	0	50	DHAA	
COc1ccc(CCC(=O)Nc2cc(C(C)(C)C)on2)cc1	12381580	VAVLNFZIVGVKEF-UHFFFAOYSA-N	302.374	3.552	0	50	DHAA	
CC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1	16602672	WJDDBURLCBIBHC-INIZCTEOSA-N	311.381	3.647	0	50	DHAA	
Cc1sc2[nH]c(=S)n(-c3ccccc3F)c(=O)c2c1C	17031336	YHZZSHMKYGUDAW-UHFFFAOYSA-N	306.387	3.866	0	50	DHAA	
c1coc(CN2CCN(Cc3cccc4ccccc34)CC2)c1	19781633	INKZSTKRVQXMSD-UHFFFAOYSA-N	306.409	3.751	0	50	DHAA	
CCn1ncc(-c2cc(C(F)(F)F)c3c(C)noc3n2)c1C	20605116	QIKRKJGVMPCIDN-UHFFFAOYSA-N	310.279	3.742	0	50	DHAA	
CS(=O)(=O)N1C=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12	23634516	YKDHVERNBOXPID-GOSISDBHSA-N	324.405	3.503	0	50	DHAA	
CCc1oc(C(=O)N2CCC[C@@H]2CC)cc1CN(CC)CC	55099753	LOPRMLDDKBCRNJ-HNNXBMFYSA-N	306.450	3.698	0	50	DHAA	
CC(C)c1nc([C@H](C)n2ccnc2C(C)C)n(-c2ccccn2)n1	65382776	WUDZGYXCLNBVJU-AWEZNQCLSA-N	324.432	3.715	0	50	DHAA	
Cc1c([C@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1-c1ccco1	67881168	FOGYGHPELHRASQ-LBPRGKRZSA-N	311.385	3.777	0	50	DHAA	
Cc1nc(CN2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)cs1	72145433	NKWJESYXMDREGO-OAHLLOKOSA-N	316.405	3.804	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2C(=O)Nc2cccnc2Cl)no1	95512973	PCTCZCXXUKXKEH-ZDUSSCGKSA-N	320.780	3.791	0	50	DHAA	
CCC1CCC(N(C(=O)C[C@H](C)[C@@H]2CCCNC2)C2CC2)CC1	170677444	FTYUZMKFDZXRPN-PBHCIXSXSA-N	320.521	3.972	0	50	DHAA	
CNc1nnc(SCc2ncc(-c3ccccc3F)o2)s1	173026782	YOUPFQAVLDJFCF-UHFFFAOYSA-N	322.390	3.666	0	50	DHAA	
O[C@H]1CN(Cc2ccncc2)CC[C@@H]1c1ccc2ccccc2c1	212520014	FQXQCEISLKQKPB-RTWAWAEBSA-N	318.420	3.585	0	50	DHAA	
C[C@@H](c1cccnc1)N(C)Cc1ccc(CN2CCCC2)s1	216000752	VDEFCMHAZGEFRH-HNNXBMFYSA-N	315.486	3.932	0	50	DHAA	
O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1cnc2ccccc2n1	247754798	WRIPPLRUEWGQPL-SOUVJXGZSA-N	309.413	3.719	0	50	DHAA	
CC[C@@H](C)n1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1C	252495064	OMAJCSSVACFWGT-CYBMUJFWSA-N	324.428	3.616	0	50	DHAA	
c1ccc2oc(CN[C@H]3CCCO[C@@H]3c3ccncc3)cc2c1	275646315	UANQZTALMGFKPI-PKOBYXMFSA-N	308.381	3.838	0	50	DHAA	
CCn1c(C)nnc1CN1CCC[C@@H]1[C@@H]1CCCc2ccccc21	371884222	NUXRRNYUANGWDX-RTBURBONSA-N	324.472	3.691	0	50	DHAA	
Cc1csc([C@@H]2CCCCN2Cc2cnc(C3CC3)nc2)n1	459319929	FFANHUDCVUIYSK-HNNXBMFYSA-N	314.458	3.846	0	50	DHAA	
O=C(Oc1ccc2cncnc2c1)[C@@H]1C[C@H]1c1cccc(Cl)c1	772532304	CHXFGTIROWCYSJ-JKSUJKDBSA-N	324.767	3.992	0	50	DHAA	
Cc1cc(-c2noc(C3(C(F)F)CCCC3)n2)cc2nc[nH]c12	809416934	QQGPAWXIIKGJBS-UHFFFAOYSA-N	318.327	3.998	0	50	DHAA	
CCCC1(CCC)CCCN1C(=O)c1ncn(C(C)(C)C)n1	874626623	FVBZPVMJZGDYRJ-UHFFFAOYSA-N	306.454	3.608	0	50	DHAA	
Cc1nc([C@@H]2CCCN2C(=O)[C@H]2C[C@@H]2C2CCCCC2)[nH]c1C	952992396	LYBNIBAEBAGJPN-IKGGRYGDSA-N	315.461	3.906	0	50	DHAA	
C[C@H](NCCN1Cc2ccccc2C1)c1cccc2cnccc12	2325773638	FBJPJSQDJLPYBD-INIZCTEOSA-N	317.436	3.901	0	50	DHAA	
Cc1cc(C)n(CCCN(C)Cc2cccc3ncsc23)n1	2356163664	MTDGOMKCZACPFC-UHFFFAOYSA-N	314.458	3.632	0	50	DHAA	
O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCCCC1	64662	OVQBTCFUGSFJEN-UHFFFAOYSA-N	305.381	3.856	0	50	DHAA	
COC(=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1	148978	MABSHWQXWIMTAH-UHFFFAOYSA-N	312.365	3.990	0	50	DHAA	
COc1cc(CNc2cc(C)ccc2C)cc(OC)c1OC	257181	CQEHZYXZUULZKJ-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
COc1ccc(CN2CCN(c3ccccc3)CC2)c(C)c1C	282530	SBUJZZRVSMMSRJ-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
O=C(c1ccc2ccccc2c1)N1CCN(c2ccccc2)CC1	286096	BSUMYVWBDXAJKX-UHFFFAOYSA-N	316.404	3.802	0	50	DHAA	
Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2C)c(C)c1	408565	YUUSRGBUOGLRPE-UHFFFAOYSA-N	310.397	3.888	0	50	DHAA	
COc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1	1829665	UAKROLLIVBCXJV-UHFFFAOYSA-N	317.352	3.568	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)s1	2832557	UCQQVFZRZDZLAY-UHFFFAOYSA-N	321.471	3.875	0	50	DHAA	
CN(C)c1ccc(C(=O)[C@H](O)c2ccc(C(C)(C)C)cc2)cc1	4007936	SFMNUAWELJDMDE-GOSISDBHSA-N	311.425	3.966	0	50	DHAA	
CCOc1ccc(S(=O)(=O)Nc2ccccc2CC)cc1C	4809529	GPUDOGXXOUZIBJ-UHFFFAOYSA-N	319.426	3.757	0	50	DHAA	
CCOc1ccccc1NC(=O)Nc1cccc(NC(C)=O)c1	6731278	YLGWNMNTRIRWFU-UHFFFAOYSA-N	313.357	3.688	0	50	DHAA	
CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1Cl	10474967	QCBRBVSJPMPEDE-UHFFFAOYSA-N	319.788	3.757	0	50	DHAA	
Oc1ccc(CN2CCC[C@@H](Nc3cccc(F)c3)C2)cc1	15079412	BHAVIFYDZDEGDO-QGZVFWFLSA-N	300.377	3.608	0	50	DHAA	
O=C(Nc1cnc2ccccc2c1)c1ccccc1-c1ncc[nH]1	20996563	OZPRNBQYICZFLX-UHFFFAOYSA-N	314.348	3.877	0	50	DHAA	
C[C@@H](c1nc(CCc2ccccc2)n[nH]1)n1cnc2ccccc21	65419632	NLNFIRYRTXLWGA-AWEZNQCLSA-N	317.396	3.549	0	50	DHAA	
Cc1ccc(-c2cc(O)c3c(c2)CN(CCCF)CCO3)s1	67784369	FJMROJJLFWLZPE-UHFFFAOYSA-N	321.417	3.983	0	50	DHAA	
CC1(C)CCC[C@@H](NCc2ccc(C(=O)N3CCCC3)cc2)C1	67840251	QJQCFTUDPAMACJ-GOSISDBHSA-N	314.473	3.981	0	50	DHAA	
O=C(CCCc1cn[nH]c1)N1CCCC[C@@H]1c1ccc(F)cc1	77376336	HWZFSRMTLRFPLV-QGZVFWFLSA-N	315.392	3.625	0	50	DHAA	
CC[C@@H]1CN(C(=O)N[C@@H](c2ccccc2)C2CCC2)C[C@H](C)O1	170625080	LICGSFDNPHPSNU-QGTPRVQTSA-N	316.445	3.737	0	50	DHAA	
COc1ccccc1CC(=O)Nc1ccc2nc(C(C)C)[nH]c2c1	170625681	PADQPILGBRJMEF-UHFFFAOYSA-N	323.396	3.876	0	50	DHAA	
COc1cccc(CNc2ncnc3ccc(C)cc23)c1OC	170638378	DZUDSPDQIUMRLT-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
O=C(CC(F)(F)F)N(Cc1ccsc1)c1cccnc1	193510318	DKCUCQNSIXKSJV-UHFFFAOYSA-N	300.305	3.629	0	50	DHAA	
Cc1ccnc(SCC(=O)O[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)n1	222402411	QICKZNYQPXXIJG-IIYDPXPESA-N	320.458	3.635	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2c2nnc(-c3ccccn3)s2)n1	225585903	ALEKRAGQKFSTCE-HNNXBMFYSA-N	323.425	3.645	0	50	DHAA	
O=C(c1ccco1)N1N=C(c2ccco2)C[C@@H]1c1ccsc1	225782779	FPBGZAAUCASQGV-CYBMUJFWSA-N	312.350	3.926	0	50	DHAA	
CS[C@@H](C)c1cccc(NC(=O)N[C@H]2CC[C@@H](CO)CC2)c1	241316949	LWIZACKFINHPSM-KCQAQPDRSA-N	322.474	3.783	0	50	DHAA	
CC(C)[C@H](NC(=O)CN1CCCC[C@H]1C)c1ccc(F)cc1	241588109	OZRVVVJFFFLTPJ-KDOFPFPSSA-N	306.425	3.513	0	50	DHAA	
CC(=O)Nc1ccccc1CN1Cc2ccccc2OC(C)(C)C1	290247380	VJFQFRNBDKFSJT-UHFFFAOYSA-N	324.424	3.818	0	50	DHAA	
O=C(NCC12CCCN1CCC2)Nc1cccc2ccccc12	299767022	AMVFDNZCYCGXAS-UHFFFAOYSA-N	309.413	3.590	0	50	DHAA	
Cc1cc(NC(=O)N2CC(C)(C)C[C@H]2c2ccccc2)n(C)n1	331541871	MYNGNVDMPRFCCN-HNNXBMFYSA-N	312.417	3.734	0	50	DHAA	
Cc1ccc(Cl)c2sc(NC(=O)[C@H]3OCC[C@H]3C)nc12	331768457	MIKVAUYKODNQRY-KCJUWKMLSA-N	310.806	3.622	0	50	DHAA	
Cc1nccc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n1	331872871	GOXLNNOGOFXCJH-CQSZACIVSA-N	316.792	3.807	0	50	DHAA	
Cc1cccc(C[C@]2(C)CCCN2Cc2ncccc2C(=O)O)c1	634697110	ANBRJLWYEKKDQF-FQEVSTJZSA-N	324.424	3.685	0	50	DHAA	
Cc1c(NC(=O)CC(C)C)cccc1NC(=O)c1cncs1	820949441	TVPBUBXPWJRGBQ-UHFFFAOYSA-N	317.414	3.688	0	50	DHAA	
CC(C)CC(=O)[C@@H]1CCCN(C(=O)NCC2CCCCC2)C1	1506404875	SBKYOLYHJQLSEY-MRXNPFEDSA-N	308.466	3.604	0	50	DHAA	
Cc1cccc(-c2ccc([C@H]3CNC(=O)C3)cc2)c1OC(F)F	1875245399	YBWJQBHPHGMDRI-CQSZACIVSA-N	317.335	3.867	0	50	DHAA	
C[C@H]1CN(C(=O)Cc2cccc(Cl)c2F)c2cnccc21	2325786655	NCELHCVSTUAIGY-JTQLQIEISA-N	304.752	3.567	0	50	DHAA	
Brc1cccc(-c2nc(-c3ccccn3)no2)c1	91350	YWSNJWSAQDJCBJ-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
Brc1ccc(-c2nc(-c3ccccn3)no2)cc1	91353	ZGPRTJKJTXKDRE-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccccc1	102267	YPMHGAUQQLJHJH-UHFFFAOYSA-N	301.289	3.506	0	50	DHAA	
O=C1CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc2N1	2530686	XKAHDJVCUSNHTE-UHFFFAOYSA-N	305.164	3.783	0	50	DHAA	in-vitro
CSc1ncc(Cl)c(C(=O)Oc2ccc(Cl)cc2)n1	2883208	SSXKJMHKLGFDHT-UHFFFAOYSA-N	315.181	3.725	0	50	DHAA	
COc1ccc(NC(=O)c2ccco2)c(NC(=O)CC(C)C)c1	4831907	RACDDKGEXOZANX-UHFFFAOYSA-N	316.357	3.525	0	50	DHAA	
C[C@@H](Sc1nc2ccccc2[nH]1)c1nc2ccccc2c(=O)[nH]1	5028288	DMYVCCPNKJVRSW-SNVBAGLBSA-N	322.393	3.653	0	50	DHAA	
CCN(CC)CC(=O)Nc1ccc(OCc2ccccc2)cc1	5649726	LHTFUSCYYKZEQW-UHFFFAOYSA-N	312.413	3.546	0	50	DHAA	
Cc1cc(C)c2nc(-c3ccc4c(c3)OCO4)cc(C(=O)O)c2c1	6008581	LYIDPYKNVAVDHH-UHFFFAOYSA-N	321.332	3.946	0	50	DHAA	
Cc1ccccc1C(=O)Nc1c(F)c(F)c(F)c(F)c1F	6318746	KBAFTQRRZBXRES-UHFFFAOYSA-N	301.214	3.943	0	50	DHAA	
CCOC(=O)c1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=O)c2c1	8571915	AMBUUNLKSLJLMQ-YHYXMXQVSA-N	319.788	3.698	0	50	DHAA	
CNc1ncccc1C(=O)N(C)Cc1cc2ccccc2s1	20906747	QDYMIZBTKGXGGF-UHFFFAOYSA-N	311.410	3.610	0	50	DHAA	
COc1cc(Br)c(Cl)c(Br)c1	36532739	ZSOCQOCQLMDAJL-UHFFFAOYSA-N	300.377	3.874	0	50	DHAA	
Fc1ccccc1-c1noc(-c2ccc(-c3cccnc3)nc2)n1	72168363	XPESSHKFWJYGDJ-UHFFFAOYSA-N	318.311	4.000	0	50	DHAA	
CN(Cc1cccc2ncccc12)c1nc(-c2ccccc2)no1	77470673	WZFZLPMIHBDXLO-UHFFFAOYSA-N	316.364	3.921	0	50	DHAA	
Cc1noc(C)c1CCCNc1ncnc2sc(C)c(C)c12	95361743	NDLHBUXTJVXMMW-UHFFFAOYSA-N	316.430	3.958	0	50	DHAA	
Cc1nc2c(s1)CCC[C@H]2Nc1nccc(-c2ccccn2)n1	97785357	MDKWEXNTSBWQIN-CQSZACIVSA-N	323.425	3.793	0	50	DHAA	
C[C@H]1C[C@@H](c2ccccc2)CN1C(=O)Cc1c[nH]c2ncccc12	120617136	VKGKOHVNDUPZGC-WMLDXEAASA-N	319.408	3.510	0	50	DHAA	
Cc1cnc(NC(=O)N[C@@H]2CCCc3cc(F)ccc32)s1	156246703	AZLFPINEKHACTG-CYBMUJFWSA-N	305.378	3.790	0	50	DHAA	
COCCC1(CNC(=O)Cc2ccc(Cl)cc2)CCCCC1	170599325	FUYFTUOLYLBYDN-UHFFFAOYSA-N	323.864	3.986	0	50	DHAA	
Cc1ccc(NC(=O)NCc2nc3cc(C)ccc3n2C)c(C)c1	170600031	KNZCEIIQGKSJFT-UHFFFAOYSA-N	322.412	3.820	0	50	DHAA	
O=Cc1ccc(C(=O)N2Cc3ccccc3-c3ccccc3C2)[nH]1	170653488	HBAFRAJOXXEXTF-UHFFFAOYSA-N	316.360	3.650	0	50	DHAA	
C[C@H](N)[C@@H]1CCCN(C(=O)c2sc3ccccc3c2Cl)C1	237514650	WNPSUPQBGBONHO-WDEREUQCSA-N	322.861	3.754	0	50	DHAA	
C1C2CC3CC1CC(C2)C3N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1	239038461	DGBCPCJXUAXBRF-YBWBBGCCSA-N	314.517	3.617	0	50	DHAA	
CN(C(=O)[C@@H]1CCCO1)c1ccc(C(F)(F)F)cc1Cl	252481863	CUDBDNYFWKDVSH-NSHDSACASA-N	307.699	3.501	0	50	DHAA	
CCC[C@H](CC)S(=O)(=O)N[C@H](C)c1ccc(F)c(F)c1	252508066	XBWLADWMFASOPC-PWSUYJOCSA-N	305.390	3.524	0	50	DHAA	
CC[C@@H]1Cc2ccccc2CN1c1nnc(-c2ccon2)s1	286866103	NFTDNARRVYUPBD-CYBMUJFWSA-N	312.398	3.534	0	50	DHAA	
OCCCn1nc(Cc2cccc(Cl)c2)nc1C1CCCC1	584900829	MJVIPLMCQXSBJV-UHFFFAOYSA-N	319.836	3.562	0	50	DHAA	
C[C@@H]1CC2(CCOCC2)CN1c1cc(Cl)c2cccnc2n1	1354225996	GWJIQXJBOHEGNP-GFCCVEGCSA-N	317.820	3.679	0	50	DHAA	
CCN1CCCC[C@H]1CNCc1ccc(-c2cccnc2)cc1	1506396744	FYCUVERYWBAIAJ-FQEVSTJZSA-N	309.457	3.713	0	50	DHAA	
Cc1cc(C(=O)Nc2ccnn2[C@H](C)c2ccccc2)cc(C)n1	1529150792	AQLQFTZNMQFNIH-OAHLLOKOSA-N	320.396	3.757	0	50	DHAA	
C[C@@H]1CN(C(=O)c2ncoc2-c2ccccc2F)[C@@H](C)[C@@H]1C	1875272251	UEYUKVCLEOZKTG-UTUOFQBUSA-N	302.349	3.597	0	50	DHAA	
Cc1cc2cc(CNCc3cnn([C@H]4CC4(F)F)c3)ccc2[nH]1	2325777438	BLUITLJUFMUDCP-INIZCTEOSA-N	316.355	3.543	0	50	DHAA	
CCc1cc(N(C)Cc2cccc3ncccc23)nc(CC)n1	2325859209	RAEGZECUJJNOQF-UHFFFAOYSA-N	306.413	3.786	0	50	DHAA	
Cc1cccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c1	92761	QTJOTAODJSYYPB-UHFFFAOYSA-N	314.410	3.859	0	50	DHAA	
CCCc1nnc(SCc2c(Cl)cccc2Cl)n1N	145750	UZFLMOMZURRTHN-UHFFFAOYSA-N	317.245	3.544	0	50	DHAA	
O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccco1	192572	NYRORONHQWHQNN-KPKJPENVSA-N	308.120	3.931	0	50	DHAA	
FC(F)(F)c1cc(-c2ccccc2)nc(NC[C@H]2CCCO2)n1	213185	BIXFAKJKVRUCNU-GFCCVEGCSA-N	323.318	3.753	0	50	DHAA	
COc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1	376274	BXDYTSXDKHSFRK-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	
COc1ccc(CCNC(=S)Nc2ccccc2Cl)cc1	455062	PHDCPGOKSCPWGG-UHFFFAOYSA-N	320.845	3.878	0	50	DHAA	
Cc1cccc(-n2ncc3c(NCc4cccs4)ncnc32)c1	467845	BFSBRCXTSOQXCA-UHFFFAOYSA-N	321.409	3.798	0	50	DHAA	
C[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc2ccccc2c1	2560875	RSVUNQQWZZPHKB-AWEZNQCLSA-N	318.376	3.597	0	50	DHAA	
CCOC(=O)c1cnc2c(Br)cccc2c1Cl	3118792	MLHAFVCMBUQWKC-UHFFFAOYSA-N	314.566	3.827	0	50	DHAA	in-vitro
C[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(F)cc1	5628389	CXAGQGOFDYZPTH-JTQLQIEISA-N	315.373	3.821	0	50	DHAA	
COc1cccc([C@H](C)NC(=O)COc2ccc(Cl)cc2)c1	12383767	RDYORLDIHXVDSY-LBPRGKRZSA-N	319.788	3.605	0	50	DHAA	
C[C@H]1CN(C(=O)c2ccccc2Oc2ccccc2)C[C@@H](C)O1	13154521	IMXXRDJKUAZOLN-GASCZTMLSA-N	311.381	3.728	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2cccc(C)c2)cc1	20398839	DUPFJQJDTGTOTQ-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
Brc1cc(Br)c(Br)o1	44615863	TXAQAKSXWSSNME-UHFFFAOYSA-N	304.763	3.567	0	50	DHAA	
COCC1(C(=O)N(C)[C@H](C)c2cc3ccccc3[nH]2)CCC1	67789152	IVZIOJRBQBILGH-CYBMUJFWSA-N	300.402	3.504	0	50	DHAA	
COc1ccc([C@@H]2CC(O)=Nc3c2cnn3C(C)C)cc1OC	71279773	ACROUSODVTYVCT-LBPRGKRZSA-N	315.373	3.605	0	50	DHAA	
CC[C@H](Nc1nccc(C2CCCC2)n1)c1cn2cccnc2n1	71751614	HGNIMSRLLBDMCY-AWEZNQCLSA-N	322.416	3.740	0	50	DHAA	
c1ccc(-c2ccno2)c(OC[C@@H]2CCCN3CCCC[C@H]23)c1	72164456	KCXONRVLTOIZAX-DOTOQJQBSA-N	312.413	3.985	0	50	DHAA	
O=C(O)c1cccc([C@@H]2CCCN(CCCc3cccnc3)C2)c1	95382386	ZQCMPVMWYRILPF-LJQANCHMSA-N	324.424	3.592	0	50	DHAA	
O[C@]12CCCC[C@H]1CN(Cc1cccc(C(F)(F)F)c1)CC2	97528002	QMLUMZVJISHTKV-HOTGVXAUSA-N	313.363	3.832	0	50	DHAA	
COc1cccc(-c2ccc(N3CCCCCC3)nn2)c1OC	97757851	WGFYEKINOOUVBR-UHFFFAOYSA-N	313.401	3.541	0	50	DHAA	
Cc1noc(C)c1C[C@H](C)NC(=O)[C@H]1CCCc2sccc21	124711469	UDRYRGBVXJMSOR-HZMBPMFUSA-N	318.442	3.520	0	50	DHAA	
CCCO[C@@H]1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1	125160869	BTVRMSUBLFWPET-CYBMUJFWSA-N	313.800	3.900	0	50	DHAA	
Cn1c(N)nnc1SCc1ccc(C2CCCCC2)cc1	130793078	MVFOVPAPJHIDHD-UHFFFAOYSA-N	302.447	3.737	0	50	DHAA	
C[C@@H](NC(=O)c1cc2sccc2[nH]1)c1ccc(F)c(F)c1	170610204	FGBAHLLCTWZWKN-MRVPVSSYSA-N	306.337	3.999	0	50	DHAA	
O=C(Nc1ncccc1-c1ccccc1)[C@H]1CSCCS1	181439427	YPHBRAPSKHWDJQ-CQSZACIVSA-N	316.451	3.536	0	50	DHAA	
CC(C)c1cccc2c1CCN(C(=O)c1ncc(F)cc1F)C2	190823868	IYLSNDXMDGNMTK-UHFFFAOYSA-N	316.351	3.682	0	50	DHAA	
CCc1nc([C@H](C)NC(=O)Nc2ccc(SC)cn2)cs1	225576936	QKONFZYFWKIKRK-VIFPVBQESA-N	322.459	3.705	0	50	DHAA	
C[C@@H](N)[C@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1	237357525	NCZUIKOAHMTTGZ-WBVHZDCISA-N	308.425	3.553	0	50	DHAA	
CCc1nnc(SCC(=O)c2cccc(Cl)c2Cl)[nH]1	241316821	LVDLLRPGNTYWDD-UHFFFAOYSA-N	316.213	3.649	0	50	DHAA	
CC[C@H](C)Oc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	248143706	DCUPDPBOZCBVDX-VBNZEHGJSA-N	319.401	3.693	0	50	DHAA	
Fc1ccc(I)c(F)c1C(F)(F)F	263620167	KIRVFVYAFBNDQJ-UHFFFAOYSA-N	307.987	3.588	0	50	DHAA	
Cc1ccc([C@H](C)N(C)C(=O)Nc2ccn(C(C)C)n2)cc1	280523730	OFJKOAPOYHOAPB-AWEZNQCLSA-N	300.406	3.997	0	50	DHAA	
CC(C)c1nn(C)cc1-c1noc(C2(C(F)(F)F)CCC2)n1	296529456	ROPSNTBICONOQE-UHFFFAOYSA-N	314.311	3.578	0	50	DHAA	
Cc1cccc(O)c1NC(=O)c1csc(Br)c1	357091133	ZILBNDDNKKLKQO-UHFFFAOYSA-N	312.188	3.777	0	50	DHAA	
c1ccc(-c2ccc(CNCc3cnc4n3CCCC4)o2)cc1	376758041	KPGPFZGHWZKZFR-UHFFFAOYSA-N	307.397	3.769	0	50	DHAA	
CCc1ncsc1NC(=O)c1coc(C2CCCCC2)n1	408514161	PXUUSKNEDYDFAD-UHFFFAOYSA-N	305.403	3.994	0	50	DHAA	
CN(C)CCN(C)C(=O)c1cccc(-c2ccc3occc3c2)c1	426582940	ZMFQFBUVKNBEGN-UHFFFAOYSA-N	322.408	3.733	0	50	DHAA	
C[C@H](NC(=O)c1cc(C(F)F)[nH]n1)c1ccc2c(c1)CCCC2	534644107	ORANJNOPKXKGCD-JTQLQIEISA-N	319.355	3.717	0	50	DHAA	
COc1c(Cl)cccc1CNC(=O)N[C@@H](C)c1ccsc1	894657063	VKMJIBKOAWWILI-JTQLQIEISA-N	324.833	3.971	0	50	DHAA	
COc1cc(OC)nc(N[C@H](C)CC(C)(C)c2ccccc2)n1	1529173557	LSSJLLZSJZDDSG-CYBMUJFWSA-N	315.417	3.662	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)CCc1ccccc1F)C2	1704297165	JBRWFTYVXCHAPB-IEBWSBKVSA-N	319.420	3.566	0	50	DHAA	
C[C@H](Oc1ccc(OCCCCCC(C)(C)C)cc1)C(N)=O	1875356275	NDFDZSHNHBXYSG-AWEZNQCLSA-N	307.434	3.925	0	50	DHAA	
CC[C@@H](C)n1ncc(C(=O)N[C@H]2CCCC3(C2)N=N3)c1C1CC1	1875370457	PAYQGOUDGOJXDO-YPMHNXCESA-N	315.421	3.566	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@H]3C[N@]3C3CCC3)cc2)cs1	1875380571	SHEIGTNQMXHSRI-DNVCBOLYSA-N	300.427	3.734	0	50	DHAA	
OCc1cc(N2CC[C@H](c3ccccc3)C2)nc(C(F)(F)F)c1	1875392439	BWQDEVFMRDMAJN-AWEZNQCLSA-N	322.330	3.587	0	50	DHAA	
c1ccc2cc(C[C@@H]3CCCN3Cc3cnccn3)ccc2c1	2325751502	QGSZWWSCLVOMCD-FQEVSTJZSA-N	303.409	3.837	0	50	DHAA	
O=c1c(F)cc2ccccc2n1Cc1cnc(-c2ccccc2)o1	2325821313	DWMSSJVMCSKUSG-UHFFFAOYSA-N	320.323	3.844	0	50	DHAA	
CCCc1cc(C(=O)N=c2cc(C3CCC3)o[nH]2)sc1C	2325840634	JIRFYYCAEKUUKE-UHFFFAOYSA-N	304.415	3.939	0	50	DHAA	
C[C@H](NC(=O)Nc1ccnc(N(C)C)c1)c1coc2ccccc12	2325856323	KRVCFFFNRNEUSP-LBPRGKRZSA-N	324.384	3.777	0	50	DHAA	
COc1ncnc2ccc(Nc3cccc(-n4cccn4)c3)cc12	2356163284	WLWOKTNDQHLHOV-UHFFFAOYSA-N	317.352	3.568	0	50	DHAA	
Cc1ccc(CCNC(=O)c2ccc(C(F)(F)F)cc2)cc1	137961	KVWWTQVAHQCQQK-UHFFFAOYSA-N	307.315	3.986	0	50	DHAA	
Cc1ccc(CNC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	476598	FUBWWKPGZKXROB-CYBMUJFWSA-N	303.789	3.732	0	50	DHAA	
Cc1cc(C)nc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)n1	616664	LRAZEGNVWQUBSN-LLVKDONJSA-N	321.833	3.866	0	50	DHAA	
COc1cccc2cc(CC(=O)c3ccc(C)c(C)c3)c(=O)oc12	860231	BYKMIJRGUPTWAS-UHFFFAOYSA-N	322.360	3.844	0	50	DHAA	
O=C1C[C@H](c2ccc(Cl)s2)c2cc3c(cc2N1)OCO3	1069008	DODDJCMCEOWOQP-QMMMGPOBSA-N	307.758	3.604	0	50	DHAA	
C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N1CCCCC1	2761919	RAEMWHNZHVDEGO-SNVBAGLBSA-N	302.201	3.773	0	50	DHAA	
O=S(=O)(c1ccc(O)cc1)c1ccc(-c2ccccc2)cc1	2968233	PHZHFSAADJRYAN-UHFFFAOYSA-N	310.374	3.892	0	50	DHAA	
O=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)O	5015232	GMOPXWDCZJACIN-UHFFFAOYSA-N	321.785	3.769	0	50	DHAA	
O=C(Nc1ccc2nsnc2c1)c1cc(-c2ccccc2)on1	28293587	DXZWGLGVUMWQCS-UHFFFAOYSA-N	322.349	3.599	0	50	DHAA	
CSCC[C@@H]1CC(=O)Nc2c1cnn2CC1CCCCC1	65454224	GBOOUVIDHBUGTE-CYBMUJFWSA-N	307.463	3.642	0	50	DHAA	
Cc1ccc(C(C)(C)NC(=O)[C@H](Cc2ccccc2)N(C)C)cc1	67542047	DTGJDWLSQVPIRT-IBGZPJMESA-N	324.468	3.519	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)Nc3ccccc3F)cc2)nn1	77136040	CBWCTADQRLZKQN-UHFFFAOYSA-N	323.327	3.969	0	50	DHAA	
O=C(Nc1ccc(F)cc1)c1cccc(Oc2ncccn2)c1	82230695	LKXQBEBSEZYTLY-UHFFFAOYSA-N	309.300	3.660	0	50	DHAA	
COC(=O)[C@@]1(C)CC[C@@H](C(=O)c2ccc(N(C)C)cc2)C1(C)C	86069542	BMEQVLFAKXSKBJ-HNAYVOBHSA-N	317.429	3.551	0	50	DHAA	
CCc1nnc(NC(=O)N2CC[C@H](C)C[C@H]2c2ccco2)s1	153546769	MGWQDPIISSJUPG-QWRGUYRKSA-N	320.418	3.699	0	50	DHAA	
FC1(F)CN(c2ccc(Br)cc2C(F)(F)F)C1	169725692	GNEWCOCHACYUHG-UHFFFAOYSA-N	316.067	3.923	0	50	DHAA	
CC(C)Sc1ccccc1NC(=O)N[C@H]1CCCC[C@@H]1O	189147933	HELUSRKTMBLEKA-JSGCOSHPSA-N	308.447	3.612	0	50	DHAA	
CCN(CC)Cc1ccc(C(=O)N[C@@H](C)Cc2ccccc2)cc1	196099849	LSIYVDOERTWEAR-KRWDZBQOSA-N	324.468	3.889	0	50	DHAA	
COc1cccc(C)c1NC(=O)N1CCc2ccccc2CC1	240444219	FWRLCEJXLRULLO-UHFFFAOYSA-N	310.397	3.636	0	50	DHAA	
CCN(Cc1ccc2[nH]ccc2c1)Cc1nc(CC(C)C)no1	252495584	OTYLHUWMVBQJRL-UHFFFAOYSA-N	312.417	3.772	0	50	DHAA	
Cc1ccc(C)n1CCCC(=O)NCCc1c[nH]c2ccccc12	253410379	NGKHRXFKRHEQFK-UHFFFAOYSA-N	323.440	3.725	0	50	DHAA	biogenic
Clc1ccc2c(N3CCC4(CCOCC4)C3)ccnc2c1	266499432	VATROQXDOVKOBZ-UHFFFAOYSA-N	302.805	3.895	0	50	DHAA	
CC[C@H](NC[C@H](O)c1ccc(F)cc1)c1ccc(OC)cc1	278552743	VXQADLGGLFXVBG-ROUUACIJSA-N	303.377	3.609	0	50	DHAA	
COc1ccc(CNc2nccc(C)n2)c(OC2CCCC2)c1	301490468	MJMAOLSELSTJBT-UHFFFAOYSA-N	313.401	3.727	0	50	DHAA	
Cc1ccc2c(c1)CC[C@@H](c1nc(-c3c(C)noc3C)no1)O2	333235147	OZRORYGCPDRWLR-AWEZNQCLSA-N	311.341	3.716	0	50	DHAA	
CC(=O)Nc1cccc([C@H](C)NCC[C@H]2CC2(Cl)Cl)c1	399064590	PZKGNODEBBBYMR-GWCFXTLKSA-N	315.244	3.880	0	50	DHAA	
Cn1cc([C@H](NCc2ccnn2C2CCCC2)C(C)(C)C)cn1	449173763	GTCLNWJZVMLKDN-KRWDZBQOSA-N	315.465	3.609	0	50	DHAA	
CC(C)c1cccc(O[C@@H](C)C(=O)N2CC(C)(C)OC[C@@H]2C)c1	622555108	OGIUDGWAEAGVGP-GJZGRUSLSA-N	319.445	3.603	0	50	DHAA	
O=C(O)[C@@H]1CCCN1Cc1nc(-c2cccc(Cl)c2)cs1	1875319886	XDQPRIJPBGRYPC-ZDUSSCGKSA-N	322.817	3.513	0	50	DHAA	
COC(=O)c1cc(NC(=O)Nc2ccccc2)cc2[nH]ccc12	2325733093	XZBHOEADBORTOG-UHFFFAOYSA-N	309.325	3.599	0	50	DHAA	
CC(C)(C)c1cc(CSc2ncc3c(n2)CCCC3=O)on1	2325772721	VPJPHBIZMDWWBT-UHFFFAOYSA-N	317.414	3.573	0	50	DHAA	
C[C@@H](N[C@H](CO)Cc1ccc(F)cc1)c1cccc2cccnc12	2325773818	IPXWXZSZLOIVOT-KDOFPFPSSA-N	324.399	3.628	0	50	DHAA	
Cc1cc(OCC(=O)N(C)Cc2ccccc2)ccc1Cl	63702	KUHDMOMPRJCDAD-UHFFFAOYSA-N	303.789	3.686	0	50	DHAA	
Cc1cc(O)c(NC(=O)COc2ccc(Cl)cc2C)cc1C	139425	RDZQQRMDGLMSDW-UHFFFAOYSA-N	319.788	3.988	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)c1ccccc1Cl	146642	KTNYLSONNASYHG-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
O=C(COc1ccc2ccc(=O)oc2c1)c1ccc(Cl)cc1	389336	ANNQNLLWOKYDED-UHFFFAOYSA-N	314.724	3.708	0	50	DHAA	biogenic
COc1ccccc1CNC(=O)c1cc(Cl)ccc1Cl	434475	IDZHBRUZBRRKCU-UHFFFAOYSA-N	310.180	3.932	0	50	DHAA	biogenic
COc1ccc(C)cc1NC(=O)COc1ccc(Cl)cc1C	436036	HTSUMLWYWZKWNS-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
Cc1ccc(C(=O)c2cn(-c3ccc(F)c(Cl)c3)nn2)cc1	1390427	ALQJQTCTWZXIOL-UHFFFAOYSA-N	315.735	3.599	0	50	DHAA	
O=C(O)c1ccccc1OCc1ccccc1Br	2725739	IYPKPTAZUPMKGH-UHFFFAOYSA-N	307.143	3.726	0	50	DHAA	in-vitro
Cc1c(C(=O)Nc2ccccc2Oc2ccccc2)cnn1C	2760292	HZIRYNGAUROZEU-UHFFFAOYSA-N	307.353	3.773	0	50	DHAA	
CCC(=O)NCc1nc2ccccc2n1[C@@H](C)c1ccccc1	5545718	PYKHPJSEULZZFX-AWEZNQCLSA-N	307.397	3.672	0	50	DHAA	
CCOc1ccc(Cc2nnc(S)n2-c2ccccc2)cc1	5823125	KLASEZYCGLQWJS-UHFFFAOYSA-N	311.410	3.546	0	50	DHAA	
CCOc1ccccc1NC(=O)N[C@@H](C)c1cccc(OC)c1	6741363	XKIUTDUXKWMWOG-ZDUSSCGKSA-N	314.385	3.977	0	50	DHAA	
CCCCn1c(C)c(C)c2c1ncn1nc(-c3ccccn3)nc21	9340570	PDEPMZUTESWVQR-UHFFFAOYSA-N	320.400	3.558	0	50	DHAA	
C[C@H](C1CC1)N(C(=O)c1ccccc1C(=O)O)c1ccccc1	11692356	FCBZPGVBHFRCID-CYBMUJFWSA-N	309.365	3.830	0	50	DHAA	
O=C(CCC(F)(F)F)N1CCC[C@@H](Nc2ccc(F)cc2)C1	12209322	WGSPDZKRSZMVPL-CYBMUJFWSA-N	318.314	3.571	0	50	DHAA	
CCC[C@H](C)NC(=O)C1CCN(Cc2ccccc2C)CC1	16606809	YJLAFHUKUSMRLZ-INIZCTEOSA-N	302.462	3.512	0	50	DHAA	
c1cncc(CN2CCN(Cc3cccc4ccccc34)CC2)c1	19365693	QGYFZZMPTKVOPV-UHFFFAOYSA-N	317.436	3.553	0	50	DHAA	
FC(F)(F)c1ccccc1CN1CCN(Cc2ccco2)CC1	19370725	ULLZTTJZLNLKQO-UHFFFAOYSA-N	324.346	3.616	0	50	DHAA	
Brc1ccc(CN2CCN(C3CCCC3)CC2)cc1	19831791	PTJQWZMPAINUAV-UHFFFAOYSA-N	323.278	3.509	0	50	DHAA	
C[C@H]1CN(CCOc2ccc(Cl)c3ccccc23)C[C@H](C)O1	20167439	XHZVFPHGPKCULO-KBPBESRZSA-N	319.832	3.981	0	50	DHAA	
CCCCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O	40387643	HNIRWRWOKPZBKI-UHFFFAOYSA-N	318.380	3.511	0	50	DHAA	
CCCN(C[C@H]1CCCO1)C(=O)c1ccc(-n2cccc2)cc1	67789050	OASXZNNILAMJCN-GOSISDBHSA-N	312.413	3.509	0	50	DHAA	
C[C@H](c1cccc(-c2nccn2Cc2cccnc2)c1)N(C)C	67955598	TZUIMIKXJZBELM-OAHLLOKOSA-N	306.413	3.616	0	50	DHAA	
c1ccc2oc(-c3n[nH]cc3-c3nc4ncccc4[nH]3)cc2c1	72150016	MCNVPGZASJPJBN-UHFFFAOYSA-N	301.309	3.761	0	50	DHAA	
CN(C)Cc1ccc([C@H]2CCCCN2C(=O)c2ccncc2)cc1	77518413	PXPMBLVRLGPVBC-LJQANCHMSA-N	323.440	3.511	0	50	DHAA	
Cc1nc2c(s1)CCC[C@@H]2Nc1nccc(-c2ccccn2)n1	97785356	MDKWEXNTSBWQIN-AWEZNQCLSA-N	323.425	3.793	0	50	DHAA	
CCOC(=O)CCc1ccc(OCc2ccccc2)c(OC)c1	164052849	BTDYMMIKNRYPMQ-UHFFFAOYSA-N	314.381	3.770	0	50	DHAA	
CCn1c(/C(Cl)=C/c2ccnn2C)nc2cc(F)ccc21	171158291	HMBXNBJUBDZWKZ-XFXZXTDPSA-N	304.756	3.666	0	50	DHAA	
CC[C@H](SC)C(=O)N(Cc1ccsc1)c1cccnc1	193512402	CIRINPWPJYMYRT-AWEZNQCLSA-N	306.456	3.818	0	50	DHAA	
COC[C@H](N[C@H](C)Cc1ccc(O)cc1)c1ccc(Cl)cc1	194027006	VWJLBRQBBVBKAI-ACJLOTCBSA-N	319.832	3.954	0	50	DHAA	
Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C	195164159	GCOABGURADTSCF-UHFFFAOYSA-N	309.345	3.512	0	50	DHAA	
CCn1ccc2cc(CN(C)[C@@H](C)Cc3cnccn3)ccc21	216231021	JXZRFVJEFIBLNW-HNNXBMFYSA-N	308.429	3.514	0	50	DHAA	
Cc1ccc(CN(C)C(=O)N[C@@H]2CCCc3sccc32)nc1	252503271	VANUVUKOMSXZFK-OAHLLOKOSA-N	315.442	3.671	0	50	DHAA	
O=C(O)[C@@H]1CCCCN1Cc1ccc(F)c(Cl)c1Cl	263402943	IRYKCLLKUDDPEP-JTQLQIEISA-N	306.164	3.572	0	50	DHAA	
O=C(O)c1ccc(CN2CCC[C@@H]2CCc2ccccc2)cc1	263559487	BADHWSYPYASFOK-LJQANCHMSA-N	309.409	3.982	0	50	DHAA	
C[C@H]1C[C@@H](c2ccc(F)cc2)CN1Cc1ccc(C(=O)O)cc1	263582989	ZHURRPHUOSXBDU-SUMWQHHRSA-N	313.372	3.902	0	50	DHAA	
CC(C)n1cccc1C(=O)N1CCC[C@@H]1[C@H]1CCCC[C@@]1(C)O	285559145	PENMYLWTMWRYKA-GPMSIDNRSA-N	318.461	3.615	0	50	DHAA	
CC(C)c1noc(CNc2ccc(OC(F)(F)F)cc2)n1	298877077	VGYGKBKDABOJEG-UHFFFAOYSA-N	301.268	3.704	0	50	DHAA	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)Nc1ccnn1C(C)(C)C	331294648	RZGGZSCHOOTKDA-ILXRZTDVSA-N	321.465	3.951	0	50	DHAA	
CNc1ccc(Cl)c(C(=O)N[C@H]2CCCc3occc32)c1	331776025	FEUPXEWYSXJVJK-AWEZNQCLSA-N	304.777	3.782	0	50	DHAA	
CC(C)[C@H]1OCC[C@H]1C(=O)Nc1cnccc1-c1ccccc1	408514522	KSCSHSWJLIZBGF-SJLPKXTDSA-N	310.397	3.748	0	50	DHAA	
CCCC[C@H](NC(=O)N(C)Cc1cscn1)c1cccnc1	534650020	KOYGSJBGSLYYKH-HNNXBMFYSA-N	318.446	3.611	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2cccc(C(=O)O)c2Cl)no1	846236120	NXRWQBVADDXCKS-AWEZNQCLSA-N	320.776	3.672	0	50	DHAA	
CN(C)Cc1cnc(CN2CC(C)(C)[C@@H]2c2ccccc2)s1	952887281	NDNQCRHKOUTRDF-KRWDZBQOSA-N	315.486	3.788	0	50	DHAA	
CN(C(=O)c1cc(F)c(F)cc1F)[C@@H](c1ccccn1)C1CC1	952981059	GJQNQFQQGKODTE-MRXNPFEDSA-N	320.314	3.722	0	50	DHAA	
O=C([C@H]1CC[C@H](O)CC1)N1CCCC[C@H]1CCc1cccs1	1506425951	HPNYAIUTWHKQFN-JYJNAYRXSA-N	321.486	3.613	0	50	DHAA	
COc1ccc(N(C)C(=O)[C@H]2CC[C@@H](n3cccc3)CC2)cc1	1875274401	GRLLXGHLEIKBPD-WOVMCDHWSA-N	312.413	3.891	0	50	DHAA	
C[C@H]1CCC[C@@](C(=O)O)(n2cc(-c3ccc(F)cc3)cn2)C1	1875344327	CEKNVWDYRMRCSW-YVEFUNNKSA-N	302.349	3.679	0	50	DHAA	
Cc1c(-c2nc(C3(N)CCCC3)no2)[nH]c2cc(F)cc(F)c12	2325777181	JYVMITFABQZZGG-UHFFFAOYSA-N	318.327	3.533	0	50	DHAA	
CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C	55348	MGKCGQDHQZCJNE-UHFFFAOYSA-N	313.426	3.713	0	50	DHAA	
Cc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1	116274	PJBMTFHIZRQANL-UHFFFAOYSA-N	323.377	3.723	0	50	DHAA	
COc1ccc(N2C(=O)CS[C@@H]2c2ccccc2F)cc1	180216	AHYWMVKTQUCQDH-MRXNPFEDSA-N	303.358	3.613	0	50	DHAA	
Cc1ccccc1OCC(=O)Oc1ccc(Br)cc1	332787	QAYOCVFRZVCZGZ-UHFFFAOYSA-N	321.170	3.742	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)c(F)c1)c1ccccc1	342092	VGKIJZWCYWYMTC-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
CCc1nnc(NC(=O)c2cc3ccccc3cc2OC)s1	443904	IUKKRXVYYJAYAQ-UHFFFAOYSA-N	313.382	3.515	0	50	DHAA	
CCC(=O)Nc1ccc(NC(=O)c2ccccc2Cl)cc1	569596	MNLRGZYQQAIPIV-UHFFFAOYSA-N	302.761	3.941	0	50	DHAA	
CCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(OC)cc1	612686	RVFBQYBISBVBCS-HNNXBMFYSA-N	314.410	3.844	0	50	DHAA	
CCCCN(CC)S(=O)(=O)c1cc(Cl)ccc1Cl	2739508	OXCPNPCAEBWHQW-UHFFFAOYSA-N	310.246	3.804	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	12404444	AWPGRUYQJHDFFM-GFCCVEGCSA-N	314.360	3.606	0	50	DHAA	
Cc1cccc(C(=O)N[C@H]2CCCN(CC3CCCCC3)C2)c1	12703869	ZZCROPYZVOOKJR-IBGZPJMESA-N	314.473	3.770	0	50	DHAA	
C[C@H]1CN(c2nc(-c3ccccc3)nc3ccccc23)C[C@@H](C)O1	13140521	ZLUXQEMARSLVRO-GASCZTMLSA-N	319.408	3.910	0	50	DHAA	
CC[C@H](NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1	13330161	QSNMVLPQWUMDCM-LBPRGKRZSA-N	315.847	3.831	0	50	DHAA	
CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(C)nc21	20615671	LITCEIIMFZNOCI-ZETCQYMHSA-N	317.336	3.752	0	50	DHAA	
Cc1ccc2[nH]cc(-c3ncccc3C(=O)N3CCCC3)c2c1	67840092	FFERYKQRGGYEPZ-UHFFFAOYSA-N	305.381	3.774	0	50	DHAA	
Cc1ccc(NC(=O)CCn2ccnc2-c2ccncc2)cc1C	77472068	ZQAHXXJETOYSIR-UHFFFAOYSA-N	320.396	3.591	0	50	DHAA	
C[C@@H]1CCN(C(=O)CC2CCOCC2)c2ccccc2S1	117126487	GPFQLWPBIZFWPM-CYBMUJFWSA-N	305.443	3.721	0	50	DHAA	
CCc1onc(C)c1NC(=O)N1CCc2cc(Cl)ccc2C1	192374374	NUIORHUMEBQAMV-UHFFFAOYSA-N	319.792	3.789	0	50	DHAA	
CC(C)(C)OC(=O)N1CCNc2cc(Br)ccc21	211320118	MQPDOZHEICNIMZ-UHFFFAOYSA-N	313.195	3.616	0	50	DHAA	
CCc1cc(N2CCCc3occc3C2)nc(-c2ccncc2)n1	289086439	OLBVUXSAGMJGEY-UHFFFAOYSA-N	320.396	3.647	0	50	DHAA	
C[C@H](NCc1cnn(C)c1)c1csc(-c2ccccc2F)n1	291110798	FKOFLWPYWORTAP-NSHDSACASA-N	316.405	3.534	0	50	DHAA	
CC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)c1	294295350	VXUPYJUAUQPCQP-NXHRZFHOSA-N	317.429	3.692	0	50	DHAA	
COc1ccc(F)cc1CNc1ncc(C2CCOCC2)s1	295882952	HUBZQFTTZCITDM-UHFFFAOYSA-N	322.405	3.797	0	50	DHAA	
CC(C)c1ccoc1C(=O)N1CC[C@@]2(C1)OCc1ccccc12	375116261	QXNAQUKQPXYIKZ-IBGZPJMESA-N	311.381	3.675	0	50	DHAA	
Cc1cc2oc(-c3cc4ccccc4o3)c(CC(=O)O)c2c(O)n1	604404180	KORBTQFXNAHKRF-UHFFFAOYSA-N	323.304	3.882	0	50	DHAA	biogenic
COc1cc([C@H](C)NC2CC(c3cc(F)cc(F)c3)C2)ccn1	952963582	ZAUWRXIAUBTOHG-HUZSNBGSSA-N	318.367	3.965	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)N(C)Cc2cccc3cnccc23)n1	1506407397	NUNIHVQCAUJXPM-INIZCTEOSA-N	308.429	3.569	0	50	DHAA	
COc1ccc(O)cc1-c1nccn1-c1ccc2c(c1)C[C@@H](C)O2	1772815832	ZKBOYFQMNWBFHQ-GFCCVEGCSA-N	322.364	3.577	0	50	DHAA	
O=S(=O)(Nc1ccccc1)c1cccc([C@H]2CC2(F)F)c1	1875359971	VCVPUIOFRQEEEU-CQSZACIVSA-N	309.337	3.610	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@H]2C[N@@]2C2CCC2)cc1	1875384828	JBMZWNLALMAGRE-NQIIRXRSSA-N	309.409	3.881	0	50	DHAA	
O=C([C@@H]1CCc2c(Cl)cccc21)N1CCCc2ccncc21	2325802363	CEMCAEOIXPCNLO-OAHLLOKOSA-N	312.800	3.744	0	50	DHAA	
C[C@]1(CSc2ncc3c(n2)CCCC3=O)CCCC1(F)F	2325802862	BSJJXJLQVYXVHL-CQSZACIVSA-N	312.385	3.913	0	50	DHAA	
CCCc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12	82685	JQNJXUSTDJYYJZ-MRXNPFEDSA-N	300.354	3.636	0	50	DHAA	
COc1cccc(OCc2nc(-c3ccc(Cl)cc3)no2)c1	120957	SMLBUTUCDWTSRP-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2cccc3ncccc23)c(C)c1	360640	FKCFEUNCADOZRV-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
COc1ccc(CNC(=O)COc2cccc3ccccc23)cc1	441861	VIOLJLCVUPCYLN-UHFFFAOYSA-N	321.376	3.544	0	50	DHAA	
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1CCCO1	467441	FTCRAAUOPMIEPT-INIZCTEOSA-N	308.337	3.612	0	50	DHAA	
Clc1ccc(Br)c(I)c1	2567821	ROJJKFAXAOCLKK-UHFFFAOYSA-N	317.351	3.707	0	50	DHAA	in-vitro
CCCOC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2)c1C	4530447	YJEHHSPOFHLSFW-UHFFFAOYSA-N	315.369	3.555	0	50	DHAA	
CCOc1ccccc1NC(=O)N[C@H](C)c1cccc(OC)c1	6741364	XKIUTDUXKWMWOG-CYBMUJFWSA-N	314.385	3.977	0	50	DHAA	
Cc1ccc(-c2noc(CN(C)C(=O)c3cccc(C)c3)n2)cc1	7720174	VRPFIKHXCQDDIN-UHFFFAOYSA-N	321.380	3.626	0	50	DHAA	
COc1ccc(CCNC(=O)Nc2cccc(SC)c2)cc1	13320123	LNVHPUATOYDKOX-UHFFFAOYSA-N	316.426	3.781	0	50	DHAA	
Cc1ccccc1[C@@H]1CC(=O)c2cnc(N3CCCCC3)nc2C1	20101977	XXFKBCNWJXGIRK-HNNXBMFYSA-N	321.424	3.688	0	50	DHAA	
CC[C@@H]1C[C@H](NC(=O)OC)c2cc(C(F)(F)F)ccc2N1	33977436	DNQYOPWDVYBERX-SKDRFNHKSA-N	302.296	3.697	0	50	DHAA	
Nc1c(Br)cc(Cl)c(F)c1Br	36532743	RKCRPSCQCHBRKN-UHFFFAOYSA-N	303.356	3.586	0	50	DHAA	
Cc1nc(-c2nccn2Cc2ccc3c(c2)CC(C)(C)O3)co1	71736318	DGXBHJJIWXDKEQ-UHFFFAOYSA-N	309.369	3.608	0	50	DHAA	
CCCNc1ccc(C(=O)N2CCC3(CCOCC3)CC2)cc1	71764247	RBGDTOCXKXWMCZ-UHFFFAOYSA-N	316.445	3.541	0	50	DHAA	
Cc1c(C(=O)N2CCC3(CCO3)CC2)[nH]c2ccc(Cl)cc12	96165772	TZEZCDVARJIDCE-UHFFFAOYSA-N	318.804	3.525	0	50	DHAA	
Cc1cccc2[nH]c(CCC(=O)NCC3(C4CC4)CCC3)nc12	120729794	OAHHJLRFYIXWDZ-UHFFFAOYSA-N	311.429	3.500	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)[C@H]3CCCOC3)cn2)cc1	170793689	MNXNIKHRKGHHNJ-AWEZNQCLSA-N	312.369	3.547	0	50	DHAA	
COc1ccc2[nH]c(CN(C)CCC[C@@H]3CCCO3)c(C)c2c1	216369617	QKRAEDROJOXPRF-OAHLLOKOSA-N	316.445	3.876	0	50	DHAA	
CCC(CC)(CN)C(=O)N[C@H](C)c1cccc(Cl)c1Cl	236702798	IRBDOTHNVCBXSV-SNVBAGLBSA-N	317.260	3.936	0	50	DHAA	
C[C@@H](O)C[C@H]1CCCCN1C(=O)CCCc1ccc(Cl)cc1	252500918	TZIKDSYQNZMHFQ-RHSMWYFYSA-N	323.864	3.815	0	50	DHAA	
Cc1ccc([C@@H]2C[C@@H](C)N(C(=O)c3cn(C(C)C)cn3)C2)cc1	253395607	NZKGBYUOLQMEJT-NVXWUHKLSA-N	311.429	3.791	0	50	DHAA	
Cc1nc([C@@H]2CCCN2Cc2cn(C(C)C)nc2C)cs1	253431482	QHVRGHSJLIPDHK-INIZCTEOSA-N	304.463	3.874	0	50	DHAA	
O=C(CC[C@@H]1CCCN1)Nc1ccccc1Cc1ccccc1	261806203	FZPMSTQBKDCUIJ-SFHVURJKSA-N	308.425	3.748	0	50	DHAA	
Cc1nsc(C)c1C(=O)Nc1nc2c(s1)CCC2(C)C	333808976	ZTFHWANBQXYODY-UHFFFAOYSA-N	307.444	3.693	0	50	DHAA	
O=C(c1cc(C(F)(F)F)n[nH]1)N1CCC2(CCCCC2)CC1	617769277	VTQDAQFGWDODMB-UHFFFAOYSA-N	315.339	3.615	0	50	DHAA	
C[C@@H](CC1CCCCC1)NC(=O)[C@H]1COc2ccccc2C1	622561498	FDEGTVYGRIZJBA-WMLDXEAASA-N	301.430	3.713	0	50	DHAA	
CC(C)(C)c1nc(COc2ccc([C@H]3CCC(=O)N3)cc2)co1	902788292	RMWLMVMGVOHUEU-OAHLLOKOSA-N	314.385	3.502	0	50	DHAA	
CN(C)c1noc(C2(Cc3cccc(Cl)c3)CCCC2)n1	904662006	OILKOEXAMSPOFM-UHFFFAOYSA-N	305.809	3.844	0	50	DHAA	
Cn1ccc2c(C(=O)N3CCC(F)(C4CC4)CC3)cccc21	928995613	DCRVNUCQALFUPI-UHFFFAOYSA-N	300.377	3.533	0	50	DHAA	
COCCC[C@H]1CCCCN1Cc1cc2ccccc2nc1O	952870045	QQDVRWFPTSIPGO-QGZVFWFLSA-N	314.429	3.722	0	50	DHAA	
C[C@@H]1C[C@H](CCNc2ccc(S(C)(=O)=O)cn2)CC(C)(C)C1	1163190646	CBKNSOKIYYZYBS-KGLIPLIRSA-N	324.490	3.750	0	50	DHAA	
CN1Cc2cc(-c3ccc(O)c(OC(F)(F)F)c3)ccc2C1=O	1772804469	PNAFPLSZNRLUFT-UHFFFAOYSA-N	323.270	3.543	0	50	DHAA	
C[C@@]1(O)C[C@@]23CC[C@@H]4[C@@]5(C)CCC[C@@]4(C(=O)OC5)[C@@H]2CC[C@H]1C3	1772820419	WAZWEQYFSTXTHA-CXICKFFISA-N	318.457	3.687	0	50	DHAA	
CC(C)c1cnc(CN2CCC[C@H](c3cccc(O)c3F)C2)[nH]1	1875293281	KJMSPDDOSLKTJH-ZDUSSCGKSA-N	317.408	3.757	0	50	DHAA	
Cc1cnc(CNc2cnn(-c3ccc(Cl)cc3Cl)c2)[nH]1	2325856340	LMHRJIVKVSZYHL-UHFFFAOYSA-N	322.199	3.823	0	50	DHAA	
C[C@@H](NCc1cccc2[nH]ccc12)c1cccc(-n2ccnn2)c1	2325857848	RIPYMGLMDNCDOI-CQSZACIVSA-N	317.396	3.599	0	50	DHAA	
Cn1ccc(CN2CCN(c3cccc4sccc34)CC2)c1	2325859888	ONXJZWFYPBUGNT-UHFFFAOYSA-N	311.454	3.562	0	50	DHAA	
C[C@@H](NC(=O)c1csc2nnsc12)c1cccc(Cl)c1	2325860350	DPBMNRIHZHAXCC-SSDOTTSWSA-N	323.830	3.897	0	50	DHAA	
C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ccc2ccccc2c1	2325864514	QPXZQJPLBDGUOH-ZRGWGRIASA-N	307.441	3.961	0	50	DHAA	
O=C(c1cncc2ncccc12)N1CCC[C@H]1c1cccc(F)c1	2332237496	UWDCOUJVWOINIS-SFHVURJKSA-N	321.355	3.746	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1	279052	FDPLJSZYGQPCAR-LLVKDONJSA-N	316.228	3.769	0	50	DHAA	
COC(=O)c1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1	306595	CQBFVPNSSBNDAH-UHFFFAOYSA-N	303.745	3.687	0	50	DHAA	
CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(O)cc12	311617	BXQIVOMSRNFTNH-UHFFFAOYSA-N	312.321	3.991	0	50	DHAA	biogenic
COc1ccc(CCNC(=O)/C=C/c2ccc(Cl)cc2)cc1	433660	CTCZZWWVOBJKLS-IZZDOVSWSA-N	315.800	3.721	0	50	DHAA	
O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	1255325	CHIFCDOIPRCHCF-UHFFFAOYSA-N	305.164	3.783	0	50	DHAA	world
CCOC(=O)CCC(=O)Nc1cc(Cl)c(Cl)cc1Cl	2856510	CAEBOVJTSDDTAN-UHFFFAOYSA-N	324.591	3.929	0	50	DHAA	
CC(=O)O[C@]1([C@H](C)CN(C)C)CCCC[C@@H]1c1ccccc1	4213958	TVQPXLMQOZWEBA-LZQZEXGQSA-N	303.446	3.844	0	50	DHAA	in-man
COc1ccc(OC)c(NC(=O)Nc2ccc(C)cc2C)c1	6699377	YPSMHHGKGJVICB-UHFFFAOYSA-N	300.358	3.965	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2nnc(SCC)s2)cc1	7264370	MDJNHUXHMVYSPV-UHFFFAOYSA-N	323.443	3.691	0	50	DHAA	
C[C@@H]1C(CN2CCOCC2)=C(c2ccccc2)Oc2ccccc21	19855212	APVZLLGXOUFZNY-INIZCTEOSA-N	321.420	3.926	0	50	DHAA	
Cc1cc(C)c(-n2cccc2CNC2CCN(C)CC2)c(C)c1	22077801	LUNRRXKMRNDRLW-UHFFFAOYSA-N	311.473	3.586	0	50	DHAA	
COc1ncc(-c2c(-c3ccccc3)ncn2CC(C)C)cn1	65403354	FZUNGVFLJBSFSV-UHFFFAOYSA-N	308.385	3.672	0	50	DHAA	
Fc1ccccc1N1CCN(Cc2c[nH]c3ccccc23)CC1	71930775	CKNQLJYCQLEECC-UHFFFAOYSA-N	309.388	3.629	0	50	DHAA	
CC(C)C(=O)c1ccc([C@H](C)C(=O)N2CCc3cnccc32)cc1	225778556	QSXOKFYPZBJKOF-AWEZNQCLSA-N	322.408	3.613	0	50	DHAA	
Cc1ccccc1OCCCN[C@@H]1CCN(C)[C@H]1c1ccccc1	225845773	LLTVWUSPFKSKQS-CTNGQTDRSA-N	324.468	3.799	0	50	DHAA	
Cc1cc(C(=O)O[C@H]2CCN(C)C2)sc1-c1ccc(F)cc1	239672637	BUIVIHTVZHTKID-AWEZNQCLSA-N	319.401	3.724	0	50	DHAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)c1ccc(C(F)(F)F)nc1	247754694	WKZGTDVVKXVOSS-XHJNMGKDSA-N	324.346	3.655	0	50	DHAA	
CCCCc1ccc(-c2ccc(C(=O)N3CC[C@@H](O)C3)cc2)cc1	426534419	HFMTWVMAHSUTSM-HXUWFJFHSA-N	323.436	3.903	0	50	DHAA	
Fc1ccc(F)c(CNc2cnc3cc(F)c(F)cc3n2)c1	605570757	FFEJUZHZYKNAEU-UHFFFAOYSA-N	307.250	3.798	0	50	DHAA	
CC1(C)C[C@@H](c2n[nH]c(Cc3cccc(Cl)c3)n2)CCO1	670453435	ZEFPOUKWCURGDX-LBPRGKRZSA-N	305.809	3.722	0	50	DHAA	
Cc1ncc2c(n1)CCC[C@H]2NCc1ccc(CC(C)C)nc1	892949114	LANANMHQJTVZDV-GOSISDBHSA-N	310.445	3.546	0	50	DHAA	
CC1CCN(C(=O)Nc2ccc(-c3ccccc3F)nn2)CC1	934952770	UUPPFILHRDGYTE-UHFFFAOYSA-N	314.364	3.547	0	50	DHAA	
CO[C@@H]1CCC[C@]12CCCN(C(=O)NCC1CCCCC1)C2	1704333196	YBTXUZUDTJAKQF-SJLPKXTDSA-N	308.466	3.557	0	50	DHAA	
Oc1ccc(-c2ncnc3sccc23)cc1OC(F)(F)F	1772707504	UENWLRLSRZVTCP-UHFFFAOYSA-N	312.272	3.963	0	50	DHAA	
CCOCCn1ccnc1-c1ccc2cc(Cl)ccc2n1	1857684489	PSFAICOTMRINFT-UHFFFAOYSA-N	301.777	3.788	0	50	DHAA	
Cc1ncn(C)c1C(=O)N1Cc2ccccc2-c2ccccc2C1	1875257971	QCGOTTCITPAKDN-UHFFFAOYSA-N	317.392	3.552	0	50	DHAA	
C[C@H](C(=O)Nc1ccc(CN(C)C)cn1)c1cc2ccccc2o1	2325741318	BVCVPDIKBYOEHQ-ZDUSSCGKSA-N	323.396	3.632	0	50	DHAA	
COc1cccc2[nH]c(CN[C@H]3CCCc4ncccc43)cc12	2325777456	CNZKPDODZZPZCD-KRWDZBQOSA-N	307.397	3.739	0	50	DHAA	
COc1ccc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1	62547	BFNYTEYVPTZRLM-GDNBJRDFSA-N	313.740	3.693	0	50	DHAA	
CCOC(=O)c1sc2nc(-c3ccc(OC)cc3)cn2c1C	1399799	HDNYDYWQMDRREJ-UHFFFAOYSA-N	316.382	3.557	0	50	DHAA	
CC(=O)c1ccccc1NC(=O)c1ccccc1Br	2940811	FHOFCVCMGXEPFD-UHFFFAOYSA-N	318.170	3.904	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1	3908475	GQEKVRJXSMAGMT-UHFFFAOYSA-N	312.350	3.858	0	50	DHAA	
CSc1nsc(NC(=O)c2ccc(Cl)c(Cl)c2)n1	4841205	XTGNIPKQFWWVEE-UHFFFAOYSA-N	320.226	3.819	0	50	DHAA	
COc1cc(/C=C/C(=O)O)ccc1OCc1ccc(F)cc1	5061726	ADHBKLNXFBYECA-WEVVVXLNSA-N	302.301	3.511	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2cccc(Cl)c2)cc1OC	6699166	PQKFPWBMYPOFBV-LLVKDONJSA-N	319.788	3.848	0	50	DHAA	
CC(=O)N(C)Cc1nc2ccccc2n1[C@@H](C)c1ccccc1	9250269	VKYHQUHOISIZDU-AWEZNQCLSA-N	307.397	3.624	0	50	DHAA	
CCOC(=O)c1cc2c(C)n(-c3ccccc3)c(C)c2ccc1=O	12139439	ZMKNVCYTYBGMPG-UHFFFAOYSA-N	321.376	3.784	0	50	DHAA	
Cc1cccc(-c2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)c1	20417579	QXFXTTXEZXRDNW-KBPBESRZSA-N	302.443	3.728	0	50	DHAA	
OCc1ccc2c(Br)ccc(Br)c2c1	34067816	CWRAIVVKAOLKKW-UHFFFAOYSA-N	315.992	3.857	0	50	DHAA	
CC(C)[C@H]1COC(=O)N1Cc1ccc(C(F)(F)F)c(F)c1	95508001	VXFRAVNBSQOLLA-GFCCVEGCSA-N	305.271	3.821	0	50	DHAA	
Cc1cc(F)ccc1[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C	148081592	ZIXNBIHJGZBQBM-OAHLLOKOSA-N	307.365	3.775	0	50	DHAA	in-vitro
COc1cc(Nc2nc(C(C)(C)C)ns2)cc(OC)c1OC	157677896	HIYSZTYRUHVZQU-UHFFFAOYSA-N	323.418	3.605	0	50	DHAA	
Cc1cccc(C(C)(C)NC(=O)[C@H]2CCCc3cccnc32)c1	192595082	SKBDEQFSUHQTKG-KRWDZBQOSA-N	308.425	3.861	0	50	DHAA	
Cc1ncsc1CN1CCC(O)(c2ccccc2Cl)CC1	278453348	YGPUPTZVVVPWHD-UHFFFAOYSA-N	322.861	3.589	0	50	DHAA	
Cc1ccc(CCC(=O)N[C@H]2CCOc3ccc(F)cc32)s1	290891734	UWVPFZDNTGRETA-HNNXBMFYSA-N	319.401	3.768	0	50	DHAA	
COC1(CC(=O)N2C[C@H](c3ccccc3)[C@H]3CCC[C@@H]32)CCC1	376089879	ZCLZWXXAJKNKTD-KURKYZTESA-N	313.441	3.740	0	50	DHAA	
COCC1(CNC(=O)c2ccc(-c3ccncc3C)cc2)CCC1	426479147	VAYRWJZGJFGGLP-UHFFFAOYSA-N	324.424	3.604	0	50	DHAA	
CCCN1CC(=O)N[C@H]1c1sc2c(Cl)cccc2c1C	639423209	DAKZXAYCWIEHPV-OAHLLOKOSA-N	308.834	3.704	0	50	DHAA	
CCCCn1nc(C2CC2)nc1-c1ccc(N2CCCC2=O)cc1	670428826	IYBVNBFCDSXEDB-UHFFFAOYSA-N	324.428	3.749	0	50	DHAA	
CC(C)c1ccccc1NC(=O)N1C[C@H](C(C)C)[C@@H](N(C)C)C1	1565529993	VYRNYDNBGHMJQF-AEFFLSMTSA-N	317.477	3.860	0	50	DHAA	
COc1ccc(NC(=O)NCCc2cccnc2)c2ccccc12	1672255531	XHJWQHDUHNVBKZ-UHFFFAOYSA-N	321.380	3.608	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3ccc(Cl)c(C)c3)C[C@@H]21	1704330275	HTZRPLZWFGFJOY-RVKKMQEKSA-N	321.848	3.662	0	50	DHAA	
C=CC(=O)N(CCC1CC(O)C1)Cc1ccc(C2CCC2)cc1	1875382965	ZJCBYLMYQNKTGS-UHFFFAOYSA-N	313.441	3.630	0	50	DHAA	
Cc1c(Cl)cncc1NC/C=C/c1ccc2c(c1)OCO2	2325854454	FDCXAEOFJOIVQW-NSCUHMNNSA-N	302.761	3.897	0	50	DHAA	
c1ccc2sc(CCNCc3cc4ccccn4n3)cc2c1	2325857892	SVXFJZGXXAQPAO-UHFFFAOYSA-N	307.422	3.881	0	50	DHAA	
Cc1ccc(Br)c(OC(=O)[C@@H](C)c2cccnc2)c1	2325865918	URDQULYTTROUAP-NSHDSACASA-N	320.186	3.862	0	50	DHAA	
CO[C@@H](C)Cn1ccnc1-c1ccc(-c2cccnc2)cc1F	2356147204	MSRBWFMYKIGZDD-ZDUSSCGKSA-N	311.360	3.786	0	50	DHAA	
O=c1oc(-c2cccc(Cl)c2)nc2c1cnn2-c1ccccc1	61468	DTDWLTNEDOUJLD-UHFFFAOYSA-N	323.739	3.694	0	50	DHAA	aggregator
Cc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1C	118990	XJABIQWZBHSWOD-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
COc1ccc(/C=C/C(=O)Oc2c(C)cccc2C)cc1OC	129555	QMXKBZHCKNOJAH-PKNBQFBNSA-N	312.365	3.939	0	50	DHAA	
O=C(CN1CCCCC1)N1c2ccccc2CCc2ccccc21	267888	NFZCLBTZYVJDML-UHFFFAOYSA-N	320.436	3.936	0	50	DHAA	
O=C(Nc1ccc(NC(=O)[C@H]2CC23CCC3)cc1)[C@H]1CC12CCC2	342699	XWDOSSCQMOSAOD-HZPDHXFCSA-N	324.424	3.944	0	50	DHAA	
COc1ccc(NC(=O)COc2ccccc2C)cc1Cl	408580	GOVQXAGLLJDHPS-UHFFFAOYSA-N	305.761	3.675	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(s1)CCCC2	1053928	VHRKQTAEWLROQS-UHFFFAOYSA-N	315.394	3.650	0	50	DHAA	
Cc1cc(C)cc(OCCNC(=O)c2ccccc2Cl)c1	1770368	WQKPLZHJBKAUEN-UHFFFAOYSA-N	303.789	3.766	0	50	DHAA	
O[C@@H](CNC1CCCCCC1)COc1ccc2ccccc2c1	4662385	FOVLMISMFUZBLO-IBGZPJMESA-N	313.441	3.892	0	50	DHAA	
CC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccccc1	4722230	COCZPHUFQFMKDL-INIZCTEOSA-N	302.462	3.606	0	50	DHAA	
CCCCC(=O)NC(=S)Nc1cccc2nc(C)ccc12	4865996	MRQHBSBDARLASA-UHFFFAOYSA-N	301.415	3.546	0	50	DHAA	
COC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1F	6825625	LMPKDFCTGHZWRF-UHFFFAOYSA-N	324.402	3.791	0	50	DHAA	
CCc1cccc2c(C(=O)C(=O)Nc3cccc(F)c3)c[nH]c12	9615217	NCRNDVGVAMCJOU-UHFFFAOYSA-N	310.328	3.691	0	50	DHAA	
COC[C@@H]1CCCCN1C(=O)c1oc2ccc(C)cc2c1C	12298359	PHIUMLRDTQKDBB-AWEZNQCLSA-N	301.386	3.691	0	50	DHAA	
CC(=O)c1ccc(NC(=S)NCCc2ccc(F)cc2)cc1	13518842	NBJVCTQBIHIHGE-UHFFFAOYSA-N	316.401	3.557	0	50	DHAA	
CCC(C)(C)c1ccc(OCCCCN2CCOCC2)cc1	20118147	BXXFXOWDJKDRCX-UHFFFAOYSA-N	305.462	3.865	0	50	DHAA	
Cc1ccc(N(C[C@@H](O)CN2CCCCC2)c2ccccc2)cc1	22216153	GXZBMQKUWBEVGB-NRFANRHFSA-N	324.468	3.980	0	50	DHAA	
CC(C)Oc1cc(Br)cc(Br)c1N	40571682	HUNJANAMOGNWOC-UHFFFAOYSA-N	309.001	3.581	0	50	DHAA	
CCN(C/C=C/c1ccccc1)Cc1ccc(O)c(C(=O)O)c1	55225536	OYPBMZKVMMZZER-RMKNXTFCSA-N	311.381	3.626	0	50	DHAA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccs1)CC(=O)N2	65364232	MCHPZIJSFCTPNA-CYBMUJFWSA-N	309.394	3.716	0	50	DHAA	
Clc1ccc(CN2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)cc1	101852333	IMWQSUXPHZJAIV-BQFCYCMXSA-N	304.865	3.646	0	50	DHAA	
CC[C@@H](C)C(=O)N1CCC[C@@H](c2nc(-c3ccsc3)no2)C1	109475086	BSBYMLFHLHTUDR-VXGBXAGGSA-N	319.430	3.550	0	50	DHAA	
Cc1cc(C)c(NC(=O)c2cc(-c3ccccc3)on2)c(C)n1	121117910	XZFDHFKHWOECJO-UHFFFAOYSA-N	307.353	3.914	0	50	DHAA	
CC(C)[C@H]1CN(C(=O)CCC2CCOCC2)c2ccccc2N1	176100253	WFGAMNUEHGLLLR-QGZVFWFLSA-N	316.445	3.677	0	50	DHAA	
CC(C)n1cccc1C(=O)N(C)CCCc1nc2ccccc2[nH]1	179622490	OUCFNHXULFVSOX-UHFFFAOYSA-N	324.428	3.650	0	50	DHAA	
Cc1nc(N2CCCC2)ccc1NC(=O)Nc1ccsc1	191555405	SFDUPMSJLIHXJN-UHFFFAOYSA-N	302.403	3.696	0	50	DHAA	
COc1cc2c(cc1CN1CCC[C@H]1c1ccccn1)CCC2	216497409	CJUQXSIRPLQRCY-IBGZPJMESA-N	308.425	3.916	0	50	DHAA	
Cc1ccc([C@H]2CCCCCN2CC(=O)N2CCC[C@@H](C)C2)o1	225444238	KWNWWYGXJLABCM-NVXWUHKLSA-N	318.461	3.764	0	50	DHAA	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1cccc2ccccc12	229902923	ATEILRMMIZTFGE-LBTBCDHLSA-N	303.361	3.541	0	50	DHAA	
CC(C)c1ccc(CCN[C@H](Cc2ccccc2)C(=O)O)cc1	263378155	BAKGQUPCKXWSRU-LJQANCHMSA-N	311.425	3.638	0	50	DHAA	
O=C(CCCc1nccs1)NCc1cc(C2CC2)ccc1F	296268067	YHCJVTVTJNYVOG-UHFFFAOYSA-N	318.417	3.799	0	50	DHAA	
Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1	347992674	DHJRUKMFFSDBGK-UHFFFAOYSA-N	306.365	3.945	0	50	DHAA	
OC[C@H]1CN(Cc2cccc3[nH]ccc23)CC[C@H]1c1ccccc1	377696963	HSRRTKMXYQKRHY-MOPGFXCFSA-N	320.436	3.766	0	50	DHAA	
CCCSc1ccc(NC(=O)CCN2CCCCC2=O)cc1	822996018	QTJGKLIVXBAXPG-UHFFFAOYSA-N	320.458	3.530	0	50	DHAA	
CN=[S@](C)(=O)c1cccc(NCc2cc(F)cc(OC)c2)c1	864014393	PLGKEPAIOZCNMH-JOCHJYFZSA-N	322.405	3.533	0	50	DHAA	
O=C(Nc1ccnn1C1CCC1)c1[nH]c2ccccc2c1Cl	890350270	AWGLQIMAYDAKHW-UHFFFAOYSA-N	314.776	3.995	0	50	DHAA	
COc1cccc([C@@H]2CCN(C3Cc4ccccc4C3)C2)c1OC	1506423756	ZYWMWZYUEYWBMH-QGZVFWFLSA-N	323.436	3.661	0	50	DHAA	
C[C@H](CCc1ccco1)Nc1nc(-c2cccnc2O)cs1	1616036481	WBGSLZMYGLWZKZ-LLVKDONJSA-N	315.398	3.937	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cccc(Cl)c3F)C[C@@H]21	1704299746	RVFYRTLDOVRWQX-HACGYAERSA-N	311.828	3.852	0	50	DHAA	
O=C(c1ccc2scnc2c1)N1CC[C@H]1c1cccs1	1857685992	DDWAIXHUHARJMY-LBPRGKRZSA-N	300.408	3.945	0	50	DHAA	
C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)c1cnc(Cl)s1	1875311567	FMBKAWODHIPFFU-DGCLKSJQSA-N	320.845	3.890	0	50	DHAA	
Cc1cc(N2CC[C@@](N)(c3ccccc3)C2)c2cccc(F)c2n1	2325856373	MTVZPYOMVCJOQI-FQEVSTJZSA-N	321.399	3.747	0	50	DHAA	
CCOc1ccc2nc(NC(=O)c3ccccc3O)sc2c1	192885	QLQRXPJPNMWBKD-UHFFFAOYSA-N	314.366	3.653	0	50	DHAA	
COC(=O)N[C@@H](c1ccc(F)cc1)C(Cl)(Cl)Cl	284000	ZJVFDJIEZADHKN-QMMMGPOBSA-N	300.544	3.593	0	50	DHAA	
O=C(CC1c2ccccc2Oc2ccccc21)NC[C@@H]1CCCO1	382028	KICIBKATTKPDRH-AWEZNQCLSA-N	323.392	3.610	0	50	DHAA	
CN(C)c1ccc([C@H]2OC(=O)C3(CCCC3)C(=O)C2(C)C)cc1	467678	XABBJOGKYTZMGZ-OAHLLOKOSA-N	315.413	3.506	0	50	DHAA	
COc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1	527720	YVAVMJIIJFOHFE-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc2c(c1)OCO2	557448	ZPMFTCSXOCTUSL-UHFFFAOYSA-N	324.380	3.658	0	50	DHAA	
Cc1nc(NC(=O)CSc2nc3ccccc3o2)sc1C	563121	YIWOMTZPCOKGMW-UHFFFAOYSA-N	319.411	3.632	0	50	DHAA	
C[C@H]1CN(C(=S)Nc2cccc(Cl)c2Cl)C[C@H](C)O1	610372	LCEPJUAKQLLHMW-IUCAKERBSA-N	319.257	3.799	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(C)c(Cl)c2)cc1OC	859142	HWDGAKKFKJNYPK-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CCCC[C@@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1	1572011	AMILHSGSRHNJKW-GOEBONIOSA-N	324.877	3.852	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2cc(C(C)(C)C)on2)cc1C	2789350	SIBIQMKTDOHOQQ-UHFFFAOYSA-N	302.374	3.606	0	50	DHAA	
CCOC(=O)N[C@@H](c1ccc(F)cc1)C(Cl)(Cl)Cl	3181893	HYBWCNDWGRDZIY-VIFPVBQESA-N	314.571	3.983	0	50	DHAA	
O=C(O)C[C@H](NC(=O)Nc1ccccc1)c1cccc(Cl)c1	4654088	CBBGNOMFGORYAJ-AWEZNQCLSA-N	318.760	3.678	0	50	DHAA	
COc1cccc(NC[C@H](O)Cn2c(C)c(C)c3ccccc32)c1	5587295	ADDUQTGZPBDYIU-KRWDZBQOSA-N	324.424	3.740	0	50	DHAA	
Cc1ccccc1N1C[C@H](C(=O)Nc2c(C)cccc2C)CC1=O	8216905	JPXZXJRUYVOLGB-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
Cc1csc(CNc2nncc(-c3cc4ccccc4o3)n2)n1	12058450	NAXUVNPCMFKCKK-UHFFFAOYSA-N	323.381	3.662	0	50	DHAA	
CC(=O)c1sc(N(C(=O)c2cccc(C)c2)C2CC2)nc1C	13961230	LAGXBUKWKNBSQQ-UHFFFAOYSA-N	314.410	3.772	0	50	DHAA	
Fc1ccc(CN2CCN(Cc3c[nH]c4ccccc34)CC2)cc1	19809347	RATADBWLJOREEE-UHFFFAOYSA-N	323.415	3.625	0	50	DHAA	
OC[C@H]1CCCCN1Cc1ccc(OCc2ccccc2)cc1	23282147	LELGVJCIZLNGLW-LJQANCHMSA-N	311.425	3.612	0	50	DHAA	
CC[C@@H](C)CC(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1	48267934	WNOBRGGXJHQIAG-CQSZACIVSA-N	318.465	3.535	0	50	DHAA	
O[C@@H]1CN(Cc2cccc3cc[nH]c23)CC[C@H]1c1ccc(F)cc1	67840267	PMBHLDZMKDSSRF-RBUKOAKNSA-N	324.399	3.657	0	50	DHAA	
O=C(c1cccnc1)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71774583	WOTFVXNHFBVHDO-INIZCTEOSA-N	312.388	3.706	0	50	DHAA	
CCc1nc(C)sc1CN1CCCC[C@H]1CCn1cccn1	77343159	BTQMYLRUYQNPIS-HNNXBMFYSA-N	318.490	3.655	0	50	DHAA	
Cc1cccc(CN2CCC[C@@H](c3nccn3CC3CC3)C2)c1	82166824	LQMTXLVGXQZTLJ-LJQANCHMSA-N	309.457	3.981	0	50	DHAA	
Cc1cc(F)ccc1C(=O)N1CCCC[C@H]1CCN1CCCC1	91635883	XIPNWWNOAFCBRB-KRWDZBQOSA-N	318.436	3.615	0	50	DHAA	
Cc1ccc2ccccc2c1NC(=O)N(C)CC1(CO)CCC1	96153441	CNDPQNAUAGZIQE-UHFFFAOYSA-N	312.413	3.775	0	50	DHAA	
CC1=C(C(=O)N(Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)CCCO1	119290445	XCBVFEBSMVWKIQ-SJCJKPOMSA-N	315.413	3.978	0	50	DHAA	
CCc1nc2c(s1)[C@H](N(C)C(=O)Nc1cccnc1)CCC2	132711689	UAFPLUPUYDWUNZ-CYBMUJFWSA-N	316.430	3.642	0	50	DHAA	
O=CNc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1	148780540	XBRREOFDIHCPDU-UHFFFAOYSA-N	308.259	3.526	0	50	DHAA	
CCO[C@@H]1C[C@@H](N(C)C(=O)c2cc3ccc(C)cc3[nH]2)C1(C)C	170636997	DYYQGJMCICNZMC-IAGOWNOFSA-N	314.429	3.752	0	50	DHAA	
CC(=O)N[C@@H]1CCCN(Cc2ccc(C3CCCCC3)s2)C1	215050473	MMXHYTVBFWJWAL-MRXNPFEDSA-N	320.502	3.896	0	50	DHAA	
C[C@H](NC[C@H]1CCC[C@@H](O)C1)c1ccc(Br)s1	221898982	NBNASDKABFTIJP-GARJFASQSA-N	318.280	3.712	0	50	DHAA	
CC(C)Oc1cccc(CN2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)c1	236824482	VXUPYJUAUQPCQP-SZMVWBNQSA-N	317.429	3.692	0	50	DHAA	
CCCCCN(CCCCC)C(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239038807	DYNDMDXKLAADIH-LUKYLMHMSA-N	321.461	3.718	0	50	DHAA	
O=C(O)c1cccc(CN2CC(Cc3ccccc3Cl)C2)c1	263418573	ODHXYMZRWKBQAP-UHFFFAOYSA-N	315.800	3.713	0	50	DHAA	
O=C(Nc1ccccc1)Nc1cc(-c2ccccc2Cl)[nH]n1	334161265	XOPNXWANRBSXEK-UHFFFAOYSA-N	312.760	4.374	0	50	DHAA	
CCOc1cc(C(N)=O)ccc1OCc1c(F)cccc1Cl	409416429	DYCYSJKGONJQON-UHFFFAOYSA-N	323.751	3.556	0	50	DHAA	
C[C@@H](CCc1c[nH]c2ccccc12)NCC1(CO)CCCC1	534586675	QCCCRNYSVCUUSO-HNNXBMFYSA-N	300.446	3.631	0	50	DHAA	
CC1(C)C[C@@](CCNc2cnccn2)(c2ccccc2)CCO1	822304204	UBLBSMKVHDIQEG-IBGZPJMESA-N	311.429	3.806	0	50	DHAA	
C[C@@H](NC[C@@]1(O)CCc2ccccc21)c1ccc(C(F)F)nc1	850448154	QLAVDRUIMQMSLP-XIKOKIGWSA-N	318.367	3.504	0	50	DHAA	
CCn1ncnc1CN1CCc2c([nH]c3ccccc23)[C@H]1C(C)C	952979821	ORVPGCDFWGNHBI-LJQANCHMSA-N	323.444	3.535	0	50	DHAA	
COc1ccc(Cl)cc1-c1ccc(C(C)(C)C(N)=O)cc1	952983997	SWLMEHHXTQOCHT-UHFFFAOYSA-N	303.789	3.779	0	50	DHAA	
c1ccc2nc(-c3nnc([C@@H]4CC45CCOCC5)o3)ccc2c1	1326061484	MZQZWXBPQPNQLG-ZDUSSCGKSA-N	307.353	3.569	0	50	DHAA	
C[C@@]12C[C@@H]1CN(C(=O)c1cc(C(F)(F)F)ccc1Cl)C2	1772814876	SOOZPZUZIUANME-RNCFNFMXSA-N	303.711	3.841	0	50	DHAA	
Cn1ncc(C2CCC2)c1CNc1ccc(-c2cn[nH]c2)cc1	1776006594	YCESDOPUSHOATE-UHFFFAOYSA-N	307.401	3.690	0	50	DHAA	
Cc1cc([C@H](C)NC[C@@H](CO)Cc2ccccc2C)c(C)o1	2325750105	JWABSKKNTKVJTM-RDJZCZTQSA-N	301.430	3.707	0	50	DHAA	
C[C@]1(C(=O)Nc2cccc(Oc3cccnn3)c2)C[C@@]1(F)Cl	2325754377	OODQOSJYWIMXJT-CABCVRRESA-N	321.739	3.522	0	50	DHAA	
N[C@@H]1CN(Cc2cccc(-c3ccccn3)c2)Cc2ccccc21	2325856338	LJKRCTOKDYAFBJ-HXUWFJFHSA-N	315.420	3.764	0	50	DHAA	
COc1cc(NC(=O)c2cccc(C)c2)c(OC)cc1Cl	42702	PYABKCCTGDKQCT-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CC(C)Cc1nnc(NC(=O)C[C@H](C)c2ccccc2)s1	74201	XYHCYLQGKNYTDR-LBPRGKRZSA-N	303.431	3.869	0	50	DHAA	
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC1CCCCC1	139405	BFJYNBFFHQILFL-UHFFFAOYSA-N	317.820	3.897	0	50	DHAA	
COc1cccc([C@@H]2C[C@@H](c3ccccc3C)n3ncnc3N2)c1	222946	FLSMAAUFWJLGJS-ROUUACIJSA-N	320.396	3.741	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(Br)cc2F)c1	284713	WXKSRWODZBUBRO-UHFFFAOYSA-N	324.149	3.849	0	50	DHAA	
CCOc1cc([C@H]2CC(=O)Nc3cc(C)c(C)cc32)ccc1O	316355	QHALZACAAMKUSS-CQSZACIVSA-N	311.381	3.882	0	50	DHAA	
Cc1cc(C)n(C(=O)COc2ccc(-c3ccccc3)cc2)n1	556190	WDHLYQWYGKLXNL-UHFFFAOYSA-N	306.365	3.886	0	50	DHAA	
C[C@H](NC(=O)COc1ccc2c(c1)CCCC2)c1ccccc1	565857	OXERADOXIARYHU-HNNXBMFYSA-N	309.409	3.822	0	50	DHAA	
CC(=O)c1c(C)n(CC(=O)NC2CCCCC2)c2ccccc12	1066699	YJSNEOALAWGRMS-UHFFFAOYSA-N	312.413	3.601	0	50	DHAA	
FC(F)(F)c1ccccc1-n1c(S)nnc1-c1ccco1	1262519	YTPBLWHZNQBIEL-UHFFFAOYSA-N	311.288	3.835	0	50	DHAA	
COc1cc2nc3n(c2cc1OC)[C@H](O)C=C(C(C)(C)C)S3	4386797	CMSHQJOEGLLOQA-CQSZACIVSA-N	320.414	3.580	0	50	DHAA	
COc1cc2c(c(OC)c1)[C@H](c1ccc(Cl)cc1)CC(=O)N2	4488995	RFQJSVHUNNSFKD-ZDUSSCGKSA-N	317.772	3.831	0	50	DHAA	
Cc1cc(C(=O)NC2=NCCS2)sc1-c1ccccc1	4750092	QSZLRHGVJYKSFD-UHFFFAOYSA-N	302.424	3.556	0	50	DHAA	
Fc1ccc(N2CCN([C@H]3CCc4ccccc4C3)CC2)cc1	6667623	HTRPIRCFCUOPDK-FQEVSTJZSA-N	310.416	3.505	0	50	DHAA	
CCC(CC)N1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccc(Cl)cc1	8729713	GSDOSNHMOWITKP-GOEBONIOSA-N	323.820	3.893	0	50	DHAA	
Cn1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)n1	10846978	IDVBCGVAKMONJE-UHFFFAOYSA-N	301.202	3.536	0	50	DHAA	
C[C@H](Oc1ccccc1Cl)C(=O)N[C@H](C)c1ccccc1	12383836	QMWJTCQILMFCCB-OLZOCXBDSA-N	303.789	3.985	0	50	DHAA	
Cc1cccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c1C	12864744	ILJTYOKIIAIWEL-UHFFFAOYSA-N	316.445	3.527	0	50	DHAA	
Cc1cc2n(n1)S[C@H](Nc1cc(Cl)ccc1Cl)N2	13132463	BFJXOMJAHMJFPO-LLVKDONJSA-N	301.202	3.816	0	50	DHAA	
O=C(c1ccc(Br)cc1)c1c(O)[o+]c2ccccn12	22215877	NQCOXVSZIBXZIP-UHFFFAOYSA-O	319.134	3.513	0	50	DHAA	
CCN(Cc1ccncc1)[C@@H]1CCCN(CCc2ccccc2)C1	22851424	GVHXIMDYAAVWOH-OAQYLSRUSA-N	323.484	3.611	0	50	DHAA	
CC(C)CCn1c2ccccc2n2c(-c3ccncc3)nnc12	32537157	QPNCEHHYGHHYBX-UHFFFAOYSA-N	305.385	3.792	0	50	DHAA	
CC(C)(C)OC(=O)NCc1ccc(Br)nc1Cl	35270542	ZPJUAFUDQXGVRA-UHFFFAOYSA-N	321.602	3.522	0	50	DHAA	in-vitro
CC(C)c1nccc(CN(CCN2CCCCCC2)C(C)C)n1	55383754	JVQWXFUHAQZQND-UHFFFAOYSA-N	318.509	3.686	0	50	DHAA	
CN(CCCOc1ccc(Cl)cc1)C(=O)c1ccsc1	55851902	IBMIUHULUIMEPJ-UHFFFAOYSA-N	309.818	3.943	0	50	DHAA	
CC(C)(C)/C=C/c1nccc(-c2ccccc2)c1-c1nnn[nH]1	72447034	YHLPUTWKZMUDLK-PKNBQFBNSA-N	305.385	3.988	0	50	DHAA	
CC[C@H](Nc1cc(C)nc2c(C)c(C)nn12)c1ncccc1C	72479430	UJSIVAAOVRZSCP-HNNXBMFYSA-N	309.417	3.921	0	50	DHAA	
CN(C)[C@H]1CCCCN(Cc2nc(-c3ccccc3)cs2)C1	82157356	WORAYUHRZCHWMJ-INIZCTEOSA-N	315.486	3.726	0	50	DHAA	
COC(=O)[C@@]1(C)CC[C@H](C(=O)c2ccc(N(C)C)cc2)C1(C)C	86069544	BMEQVLFAKXSKBJ-DNVCBOLYSA-N	317.429	3.551	0	50	DHAA	
CC1CCN(CCCOc2ccc(Br)cc2)CC1	117073311	GRYYGFITZASOQW-UHFFFAOYSA-N	312.251	3.950	0	50	DHAA	
Fc1ccc2ncnc(NCCc3c(F)cccc3F)c2c1	170638366	FCSRSTSPBPUNPB-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
COc1ccccc1[C@@H]1CCCN1C(=O)Cc1ccsc1	171198034	YKVJYUSNJJKZNB-HNNXBMFYSA-N	301.411	3.663	0	50	DHAA	
C[C@@H](NCc1ccc2c(c1)COC(C)(C)O2)c1cccc(O)c1	187337072	IRTUKLKZJMNHIV-CYBMUJFWSA-N	313.397	3.888	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@@H](N[C@@H]2CCCc3sccc32)C1	221901794	BWGRJYMAQGUNDJ-VHTZSSMTSA-N	311.516	3.795	0	50	DHAA	
CC[C@@H](C)N(CC(=O)O)Cc1csc(-c2ccc(F)cc2)n1	236860184	FYMLWWMDXDSEHH-LLVKDONJSA-N	322.405	3.634	0	50	DHAA	
C[C@@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1cccc(F)c1	237317499	XQKMFBMIWPVZBQ-XJKSGUPXSA-N	321.392	3.565	0	50	DHAA	
C[C@H](NC(=O)N1CC(Oc2ccc(F)cc2)C1)C1CCCCC1	534639364	YEZRIHBJULJRQE-ZDUSSCGKSA-N	320.408	3.567	0	50	DHAA	
O=C(NCc1ccc(C2CCCCC2)cc1)c1cnsn1	857511495	QRLPMXMTXUSEFM-UHFFFAOYSA-N	301.415	3.516	0	50	DHAA	
CC[C@@H]1C=CCN1Cc1ccc(-c2ccc3c(c2)C(=O)OC3)o1	952982966	QRXFMYRMVWRKHK-OAHLLOKOSA-N	309.365	3.767	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@H]2OCC[C@@H]12	1565527571	XGPITHBQGOQXQQ-YSIASYRMSA-N	321.420	3.502	0	50	DHAA	
CC(C)(C(=O)Nc1nc(-c2ccsc2)ns1)C(F)(F)F	1615612374	HXPALZKHOKOKEL-UHFFFAOYSA-N	321.349	3.794	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(C(=O)c3cc(C)c(C)cc3C)C[C@@H]21	1704300968	DFCWKITZBVKEGL-IMFGXOCKSA-N	315.457	3.625	0	50	DHAA	
Cc1nc(-c2cccc(CN3CCC[C@H]3C)c2)c2ccnc-2[nH]1	2325859305	UTQHCSPIPDHHOM-CYBMUJFWSA-N	306.413	3.869	0	50	DHAA	
Ic1cccc(OCc2ccccc2)c1	157048	QMKHOPJXDQAHBG-UHFFFAOYSA-N	310.134	3.870	0	50	DHAA	in-vitro
O=S(=O)(Nc1ccc2c(c1)CCC2)c1cccc2cccnc12	205239	FVMBYAFKTRDJMR-UHFFFAOYSA-N	324.405	3.524	0	50	DHAA	
COc1cccc(C(=O)c2nc3ccccc3n2C(C)C)c1OC	372946	SLTZVJPHOZDKCX-UHFFFAOYSA-N	324.380	3.865	0	50	DHAA	
COC(=O)c1ccc([C@@H]2Nc3ccccc3-c3cc(C)nn32)cc1	817684	CZDYEQSKGLEHAN-GOSISDBHSA-N	319.364	3.618	0	50	DHAA	
CCCCN1CCc2c1nc1ccc(Br)cc1c2N	1823622	XHNLICSHYXRRRU-UHFFFAOYSA-N	320.234	3.742	0	50	DHAA	
O=C(Nc1ncccn1)Nc1cc(C(F)(F)F)ccc1Cl	2167265	VRWZKPSKYKFWBG-UHFFFAOYSA-N	316.670	3.793	0	50	DHAA	
C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Br)o1	2773850	CGRBGEGNEXDWIP-NSHDSACASA-N	322.202	3.793	0	50	DHAA	
CCc1ccc(NC(=O)COc2ccc(C=O)cc2Cl)cc1	2869052	PGVMEQJODKYHGT-UHFFFAOYSA-N	317.772	3.732	0	50	DHAA	
CCOC(=O)N[C@H](c1ccc(F)cc1)C(Cl)(Cl)Cl	3181895	HYBWCNDWGRDZIY-SECBINFHSA-N	314.571	3.983	0	50	DHAA	
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@@H]2C=C[C@H]1C2	4212155	YSXKPIUOCJLQIE-JYRKZWEQSA-N	311.469	3.962	0	50	DHAA	in-vitro
COc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCCCC[C@@H]32)cc1	4946293	PKPWHDHPUQPNRL-INIZCTEOSA-N	317.392	3.839	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2cc(F)ccc2C)[C@H](C(=O)O)C1	6698207	VFNLBAQNDSQIRW-ZIAGYGMSSA-N	305.349	3.520	0	50	DHAA	
O=C(Nc1cccc(-c2cscn2)c1)c1ccc2c(c1)OCO2	19732142	GXABVCWTNPFISS-UHFFFAOYSA-N	324.361	3.791	0	50	DHAA	
CCOC(=O)c1cnc2c(cnn2-c2cccc(C)c2)c1Cl	35287361	XNMZGUQMOUNXTN-UHFFFAOYSA-N	315.760	3.559	0	50	DHAA	
Cc1onc(-c2ccccc2)c1-c1ccc(S(=O)(=O)O)cc1	35824094	LLWOSCPRJRUVST-UHFFFAOYSA-N	315.350	3.564	0	50	DHAA	in-vitro
c1ccc(OCc2nc3ccccc3n2C2CCNCC2)cc1	36261501	VYIJMAVLAKPHGX-UHFFFAOYSA-N	307.397	3.540	0	50	DHAA	
CC(C)[C@@H](C)N(Cc1ccco1)C(=O)c1cnn2ccccc12	55072193	ZYAOCOIFCHXMTD-CQSZACIVSA-N	311.385	3.614	0	50	DHAA	
Cc1cc(C)c(-c2cncc(C(=O)N3CCCCC3)n2)c(C)c1	67920820	NWCGQRCSQQUIJV-UHFFFAOYSA-N	309.413	3.695	0	50	DHAA	
CCOc1ccc(-c2nccn2[C@@H](C)c2csc(C)n2)cn1	71721405	PPXYQYHJBVNIBI-NSHDSACASA-N	314.414	3.718	0	50	DHAA	
Clc1ccccc1C1(c2ccnc(C3CC3)n2)CCNCC1	72409031	IWQFWQKMQXFWNK-UHFFFAOYSA-N	313.832	3.677	0	50	DHAA	
O=C1CCCCCCCN1Cc1cncn1Cc1ccccc1	95507207	GKTFKGOVAORRHG-UHFFFAOYSA-N	311.429	3.614	0	50	DHAA	
c1ccc(OCc2ccc(-c3noc([C@@H]4CCOC4)n3)cc2)cc1	113719569	ZFIZMIGXTDBMTF-MRXNPFEDSA-N	322.364	3.820	0	50	DHAA	
Cc1cccc(-c2noc(CN(Cc3cccnc3)C3CC3)n2)c1	124755048	LBCYHRCKHBNVJR-UHFFFAOYSA-N	320.396	3.605	0	50	DHAA	
CCc1oc(C(=O)N[C@H](C)[C@H](c2ccccc2)N(C)C)cc1C	170597965	YCFNTHBOPWBBCS-RDTXWAMCSA-N	314.429	3.572	0	50	DHAA	
C[C@H](c1ncc(C(C)(C)C)o1)S(=O)(=O)c1ccccc1F	177507234	OFXPQEXMPORHAY-SNVBAGLBSA-N	311.378	3.646	0	50	DHAA	
CCC[C@]1(COC)CCCN1C(=O)Nc1c(F)cccc1F	194545669	KYSDLORJVZNJDG-MRXNPFEDSA-N	312.360	3.778	0	50	DHAA	
Cc1ccc(C(=O)Nc2cc(C(=O)O)ccc2OC(C)C)s1	236636331	KFSNZBKOGCOITM-UHFFFAOYSA-N	319.382	3.794	0	50	DHAA	
C[C@@H](c1cccc(Cl)c1)N(C)C(=O)c1cn2c(n1)CCCC2	241262080	LBEXKXVWBKMEOC-LBPRGKRZSA-N	317.820	3.706	0	50	DHAA	
CC[C@@H](O)c1ccc(OCc2cc(F)c(OC)c(F)c2)cc1	241961265	UQSQBKZFQZJPTO-MRXNPFEDSA-N	308.324	3.996	0	50	DHAA	
Cc1noc(C(C)C)c1C(=O)Nc1cc(Cl)cc(C(=O)O)c1	317055220	WMDXDIWOPBVAMF-UHFFFAOYSA-N	322.748	3.710	0	50	DHAA	
CCCOCCOc1cccc(-c2cnn(-c3cccnc3)c2)c1	629704331	YLXBTEJCSDLGPD-UHFFFAOYSA-N	323.396	3.740	0	50	DHAA	
CC[C@@H]1CN(Cc2ncccc2C(=O)O)CC[C@H]1c1ccccc1	652439713	XBFKMXUCURZXNO-NVXWUHKLSA-N	324.424	3.796	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(C[C@H](C)C(=O)O)cc2)c(C)s1	683331946	VXANCPZFUZMFRH-JTQLQIEISA-N	317.410	3.880	0	50	DHAA	
CCc1onc(C)c1[C@H]1NC(=O)c2sc3ccccc3c2N1	899373361	HJZLVVUAIATTBH-OAHLLOKOSA-N	313.382	3.614	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)Cc1cc(OC)c(OC)cc1F	952971002	UNCRIGUTGDMSDU-INIZCTEOSA-N	318.392	3.821	0	50	DHAA	
CN(CCOCc1ccccc1)C[C@@H]1CCN(c2ccccc2)C1	1308602459	BLDJQANORJLUPL-FQEVSTJZSA-N	324.468	3.662	0	50	DHAA	
O[C@H]1C[C@@H]2CN(Cc3ccc(Oc4ccccc4)cc3)C[C@@H]2C1	1800411383	IPVHZAYTWPKFJD-PIIMJCKOSA-N	309.409	3.682	0	50	DHAA	
CCCN1CCC[C@H](n2ccnc2-c2ccc3c(c2)CCO3)C1	1857681970	KTUOLSDHVMDSLS-KRWDZBQOSA-N	311.429	3.532	0	50	DHAA	
Cc1nn2cccnc2c1-c1cccc([C@H](C)N2CCCC2)c1	1857721262	HDDYLOYXDDIFOT-HNNXBMFYSA-N	306.413	3.862	0	50	DHAA	
COC12CCC(C(=O)N3Cc4ccoc4CC(C)(C)C3)(CC1)C2	2325783382	VHYCLWCCLHVAKY-UHFFFAOYSA-N	317.429	3.540	0	50	DHAA	
C[C@H](NCCN1CCCc2ccccc21)c1ccc2c[nH]nc2c1	2325857323	XOAQXKHIFXEVHC-HNNXBMFYSA-N	320.440	3.666	0	50	DHAA	
O=S(=O)(Nc1cccc(F)c1F)c1sccc1C1CC1	2325866749	YQVIOHWFDXKKCF-UHFFFAOYSA-N	315.366	3.705	0	50	DHAA	
Cc1cc(O[C@H](C)C(=O)Nc2nccs2)cc(C)c1Cl	150824	PPHNMQXOMOCZOI-SNVBAGLBSA-N	310.806	3.819	0	50	DHAA	
CCOC(=O)c1ccc2nc(C)c(CCC(C)=O)c(Cl)c2c1	290628	CQYKIJOFDOXRHR-UHFFFAOYSA-N	319.788	3.895	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)CCc1ccccc1	468146	CNZWIURVXXYRHL-UHFFFAOYSA-N	310.397	3.997	0	50	DHAA	
Cc1ccc2ccccc2c1Cn1nnc(-c2ccccc2)n1	1209771	KVUISVBUWLKSKN-UHFFFAOYSA-N	300.365	3.850	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1	2997490	QJLJRGARLIZYGW-UHFFFAOYSA-N	315.369	3.745	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC(C)C)c(OC)c2)cc1	4820599	XQXMLFMVXIFHOO-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
COc1cccc(NC(=S)Nc2cc(-c3ccccc3)n[nH]2)c1	5817949	HUSNIQXJJLRWHH-UHFFFAOYSA-N	324.409	3.894	0	50	DHAA	
O=c1c2c([nH]c3c(-c4cccc5ccccc45)cnn13)CCCC2	6557809	ZKTDRRGDJNVXEF-UHFFFAOYSA-N	315.376	3.722	0	50	DHAA	
O=C(NCc1cccc(Cl)c1)c1ccc(Br)o1	6948579	QGUOTJQDNWBVMN-UHFFFAOYSA-N	314.566	3.626	0	50	DHAA	
CCC(=O)Nc1cccc(C(=O)Nc2cc(C)ccc2OC)c1	9286885	HHAVVXRPVHVYAT-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
CC(C)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)cs1	12382884	QBLKVVYOLJRXCE-UHFFFAOYSA-N	303.383	3.895	0	50	DHAA	
CNCc1cn(-c2ccc(F)cc2F)nc1-c1ccccc1C	12464845	SBGQEGSZIUDBJP-UHFFFAOYSA-N	313.351	3.845	0	50	DHAA	
COCCNC(=O)C[C@H](c1ccccc1)c1ccc(Cl)cc1	12714824	PLAHDFYTNSCONK-QGZVFWFLSA-N	317.816	3.625	0	50	DHAA	
Cc1ccccc1CN1CCN(C/C=C/c2ccccc2)CC1	19537672	DFOOSEXUUKKUER-YRNVUSSQSA-N	306.453	3.826	0	50	DHAA	
Fc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1F	55543081	HSZUOVMIEPDZTI-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
CC[C@H](Cn1ccnc1)NC(=O)c1sc2ccccc2c1C	67773458	VVKOSIDGSLXJAT-CYBMUJFWSA-N	313.426	3.615	0	50	DHAA	
C[C@H](Cn1cccn1)NCc1nc2cc(C(C)(C)C)ccc2o1	67788311	HZAIDJCCFOZIJJ-CYBMUJFWSA-N	312.417	3.500	0	50	DHAA	
O=C1c2cc(Br)ccc2CN1Cc1ccccc1	72209241	BVFXSYIMFMLRBM-UHFFFAOYSA-N	302.171	3.605	0	50	DHAA	
O=C(c1ccc2c(c1)OCO2)N1CCCCC[C@H]1c1ccco1	76510921	SLFRYHVBDPCXGK-AWEZNQCLSA-N	313.353	3.766	0	50	DHAA	
Cc1ccc(Oc2ccc(NC(=O)Cc3ccccc3)cc2)nn1	82230423	ZCOQAVNSLRZEHL-UHFFFAOYSA-N	319.364	3.759	0	50	DHAA	
Clc1ncnc2c1ccn2Cc1ccc(Br)cc1	86012872	YGJVSWBRTGFRNS-UHFFFAOYSA-N	322.593	3.896	0	50	DHAA	
CCOc1ccc(CC(=O)NCc2c(C)oc3ccccc23)cc1	170596871	OQWMCRGLRSCVDF-UHFFFAOYSA-N	323.392	3.999	0	50	DHAA	
CCOc1ccc(CC(=O)N2Cc3ccccc3C3(CC3)C2)cc1	184682311	MGNJFNFRTYWUMH-UHFFFAOYSA-N	321.420	3.702	0	50	DHAA	
O=C(NCc1ccoc1)N1CCCC[C@@H]1c1ccc(F)cc1	267834228	JJNWXWOGUVRBCB-MRXNPFEDSA-N	302.349	3.856	0	50	DHAA	
c1ccc2nc(N3CCC[C@@H]3c3nc4c([nH]3)CCCC4)cnc2c1	275591915	KFTGKEPSHHTAPI-QGZVFWFLSA-N	319.412	3.573	0	50	DHAA	
COC1(c2nc(-c3cnc4ccsc4c3)no2)CCCC1	350079839	TUWDMNOWHMVJRV-UHFFFAOYSA-N	301.371	3.762	0	50	DHAA	
CCc1nc(C)c(C(=O)N[C@@H](c2ccccc2)c2ccco2)o1	356989428	SJKMRBZBIZWFBC-INIZCTEOSA-N	310.353	3.658	0	50	DHAA	
Cc1[nH]ccc1C(=O)N[C@H]1CCC[C@H]1Cc1ccc(F)cc1	426580990	LWPCGYSZNALLHL-YOEHRIQHSA-N	300.377	3.603	0	50	DHAA	
C[C@@H]1O[C@H](C)C[C@@H]1CNC(=O)N1CCC[C@H]1CC1CCCC1	654595802	XEJKZRAIJNACTE-WTTBNOFXSA-N	308.466	3.554	0	50	DHAA	
Cc1noc(COc2ccc(OC[C@@H]3CC[C@H]4C[C@@H]4C3)cc2)n1	663977197	SUBHMKOYJBWCMA-ILXRZTDVSA-N	314.385	3.772	0	50	DHAA	
Cc1ncoc1-c1noc([C@H]2CC(C)(C)Oc3ccccc32)n1	896321238	MPLMADARFTULJW-LBPRGKRZSA-N	311.341	3.726	0	50	DHAA	
CC(C)(C(=O)O)c1cccc(-c2ccc([C@@H]3CCC(=O)N3)cc2)c1	901087103	TXOPDTDHHFFVPV-KRWDZBQOSA-N	323.392	3.667	0	50	DHAA	
C=CC(=O)Nc1cc2c(cc1Sc1ccccc1)OCCO2	1335284304	SDPRTRLGWFBUCJ-UHFFFAOYSA-N	313.378	3.734	0	50	DHAA	
C[C@H]1C(=O)N2CCC[C@@H]2CN1Cc1ccccc1-c1ccccc1	1772706835	NGNQDWJQSILSRS-QFBILLFUSA-N	320.436	3.549	0	50	DHAA	
Cc1ccc2ncccc2c1-c1nccn1[C@@H](C)c1cnn(C)c1	1857689907	OHICGGLTACQCCZ-AWEZNQCLSA-N	317.396	3.750	0	50	DHAA	
Cc1cc(C)c2[nH]c(C(=O)Nc3ccc4c(c3)OCC4)cc2c1	1875327223	PSTDPSSOCWDNCZ-UHFFFAOYSA-N	306.365	3.972	0	50	DHAA	
CS[C@@H]1CCCC[C@]1(O)CSc1nc2ccccc2o1	208880	SBPJNCKTKXCLSD-HIFRSBDPSA-N	309.456	3.957	0	50	DHAA	
Cc1cc(=O)oc2c3c(ccc12)OCN(c1ccc(F)cc1)C3	286007	DDPDEZPQNUJGKU-UHFFFAOYSA-N	311.312	3.597	0	50	DHAA	
O=c1c2c(nc3n1CCCS3)-c1ccccc1CC21CCCC1	295400	MWLYCKKPESAORJ-UHFFFAOYSA-N	324.449	3.774	0	50	DHAA	
CCOc1ccccc1/C=C1\N=C(c2cccc(F)c2)OC1=O	301771	ADNLAESILDLWJH-PTNGSMBKSA-N	311.312	3.569	0	50	DHAA	
COc1ccc(Cc2noc(-c3ccc(C)cc3)n2)cc1OC	331240	UOMJTBXRQOHGKL-UHFFFAOYSA-N	310.353	3.653	0	50	DHAA	
O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCCC1	815131	QEAPFMFBESGNOY-UHFFFAOYSA-N	311.168	3.884	0	50	DHAA	
CCOc1cccc(OCCOCCOc2ccccc2C)c1	2984317	NTRNZIBVBHVGGY-UHFFFAOYSA-N	316.397	3.868	0	50	DHAA	
Cc1cc(C)cc(C[C@@](O)(c2ccccc2)[C@H](C)CN(C)C)c1	3200658	LUNIEBFSQFLIRQ-NQIIRXRSSA-N	311.469	3.931	0	50	DHAA	
O[C@H](CN(Cc1ccccc1)Cc1cccs1)C(F)(F)F	4060937	FGUVHDGSLLLXOS-CQSZACIVSA-N	315.360	3.674	0	50	DHAA	
CCSc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1	6698519	IHTVCLPKSGGJKO-UHFFFAOYSA-N	307.444	3.828	0	50	DHAA	
COc1ccccc1CNC(=O)c1ccc(N2CCCCC2)cc1	14396146	YJLYISFTCTYYTD-UHFFFAOYSA-N	324.424	3.616	0	50	DHAA	
CCc1cnc(-c2ccccc2C(=O)N(C(C)C)C(C)C)nc1	32587096	BJFOYBVPBTYOBE-UHFFFAOYSA-N	311.429	3.965	0	50	DHAA	
Cc1ccc(-c2cc(C(=O)O)n(Cc3ccc(F)cc3)n2)cc1	44672154	AAFKKYHKNBIYIS-UHFFFAOYSA-N	310.328	3.744	0	50	DHAA	
Cc1ccc2c(C(=O)N[C@@H](C)Cc3ccncc3)cc(C)nc2c1	55393293	RSSUEXSQEHCHPI-AWEZNQCLSA-N	319.408	3.608	0	50	DHAA	
C[C@H](c1ccc2ccccc2c1)N(C)C(=O)CCc1cc(O)no1	67642547	OUIAFXVSCOIJMF-CYBMUJFWSA-N	324.380	3.686	0	50	DHAA	
Cc1ccc([C@@H](C)NC(=O)CC(=O)Nc2ccccc2C)c(C)c1	67805102	JYPWRIPFEMODAO-MRXNPFEDSA-N	324.424	3.818	0	50	DHAA	
CCc1ccc(NC(=O)CCn2ccnc2-c2ccoc2)cc1	72429501	LBVNVDYZCVMBPN-UHFFFAOYSA-N	309.369	3.734	0	50	DHAA	
CCCN1C[C@H]2CC[C@@H]1CN(Cc1ccccc1OC(F)F)C2	95388556	JKWGDWDWEPHRJO-GOEBONIOSA-N	324.415	3.594	0	50	DHAA	
Cc1cc(C)c2c(Cc3nc([C@@H]4CCOC4)no3)coc2c1C	96152300	OTVLDITXKWKBRU-CYBMUJFWSA-N	312.369	3.836	0	50	DHAA	
Cc1ccc(C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2C)cc1	100561331	ZMUVORCGKJLUTQ-QAPCUYQASA-N	307.393	3.672	0	50	DHAA	
CCCO[C@H]1CCCN(C(=O)c2ccc(F)c(Cl)c2)CC1	125161077	BTVRMSUBLFWPET-ZDUSSCGKSA-N	313.800	3.900	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)c1cnc3ccccc3n1)C2	145070856	IPORSHBZBMRUEA-MOFZMDFASA-N	309.413	3.574	0	50	DHAA	
CCNC(=O)c1cccc(CNc2ccnc3c(F)cccc23)c1	240423831	FRHBNHZVFDYJPB-UHFFFAOYSA-N	323.371	3.736	0	50	DHAA	
CCN(C(=O)c1ccc(C(=O)O)s1)[C@@H](C)Cc1ccsc1	263045594	RSJGZNFYXOWBKC-JTQLQIEISA-N	323.439	3.601	0	50	DHAA	
Oc1cc(Br)cc(OC(F)F)c1Br	263624191	OFEBLZTXTZDYQJ-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)N1CCC[C@H]1Cn1cccn1	299799630	UYKMGDIFIHZXCU-AWEZNQCLSA-N	318.808	3.541	0	50	DHAA	
Cc1cccc(OCCCN(C)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c1	534648560	JUVMRSZVEUJYKH-LZLYRXPVSA-N	316.445	3.594	0	50	DHAA	
O=C(O)c1cccnc1CN(Cc1ccc(Cl)cc1)C1CC1	652387937	HDEHYQGVDMAFKO-UHFFFAOYSA-N	316.788	3.598	0	50	DHAA	
CCCn1cc(C(=O)N2CCc3ccc(F)cc3[C@H]2C)c(C)n1	952966739	WQFSJKOOICIAAT-CYBMUJFWSA-N	315.392	3.500	0	50	DHAA	
Cc1cc(=NC(=O)N2CCC[C@H]2/C=C/c2ccccc2)cc(C)[nH]1	1332749389	DOFYBEAIVZAEGQ-VYENPZKTSA-N	321.424	3.830	0	50	DHAA	
Cc1nn(-c2nccs2)cc1-c1cncc2n[nH]c(C(C)C)c12	1875283288	MQNSRACZRSSQSL-UHFFFAOYSA-N	324.413	3.699	0	50	DHAA	
Brc1ccccc1-c1nc(-c2cccnc2)no1	447888	PINDTGFURCXBGK-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)c(O)cc1O	2507941	GOZHNJTXLALKRL-UHFFFAOYSA-N	318.328	3.560	0	50	DHAA	
Cc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1	2522100	AGTDEVRMJDHEOL-UHFFFAOYSA-N	322.813	3.695	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccccc1	2789217	BFHPIDLXMLHENU-UHFFFAOYSA-N	308.208	3.895	0	50	DHAA	
Cc1cc(Cl)ccc1OCCOCCN1CCC(C)CC1	4472840	KFTMKKBPEFIYPA-UHFFFAOYSA-N	311.853	3.776	0	50	DHAA	
c1coc(-c2nc(COc3ccc4c(c3)OCO4)cs2)c1	4770423	VHHJSHRIRPJYAY-UHFFFAOYSA-N	301.323	3.711	0	50	DHAA	
O=C(NCCOc1ccccc1)c1ccc(Cl)c(Cl)c1	4842479	KWAIFLLBFRRSPK-UHFFFAOYSA-N	310.180	3.802	0	50	DHAA	
Cn1ccnc1SC[C@@H](O)c1ccc(-c2ccccc2)cc1	6413834	HTFPHFLLNAYUTR-QGZVFWFLSA-N	310.422	3.913	0	50	DHAA	
CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccccc1C	7720101	UUAIWLQBBDHURL-UHFFFAOYSA-N	321.380	3.707	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)c1	8160478	JIFAMRMBGYJFJS-GOSISDBHSA-N	311.381	3.805	0	50	DHAA	
Cc1nc(N2CCCCCCC2)ncc1[C@H](C)NC1CCC1	12112133	KUZRZCARZINRCZ-AWEZNQCLSA-N	302.466	3.759	0	50	DHAA	
C[C@@H]1CCCN([C@H]2CCC(=O)N(CC3CCCCC3)CC2)C1	12165112	ZSKMVIFDUUCSKA-AEFFLSMTSA-N	306.494	3.680	0	50	DHAA	
C[C@H]1CN(CCOc2ccc(Cl)c3ccccc23)C[C@@H](C)O1	14083971	XHZVFPHGPKCULO-OKILXGFUSA-N	319.832	3.981	0	50	DHAA	
Cc1ccc(COC[C@@H](O)CN2C(C)(C)CCCC2(C)C)cc1	16578423	LHWVNJNWPAHPMY-SFHVURJKSA-N	319.489	3.916	0	50	DHAA	
O=C(Cc1noc(-c2ccccc2)n1)Nc1ccccc1Cl	16578898	OYKATIPURGPJOA-UHFFFAOYSA-N	313.744	3.571	0	50	DHAA	
CC(C)C(=O)Nc1cccnc1-c1cccc(-c2cc[nH]n2)c1	19720426	KYWYVTNZFGJHPT-UHFFFAOYSA-N	306.369	3.733	0	50	DHAA	
CC(C)NC(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)s1	20137165	HPTGBHGBYXEDIA-UHFFFAOYSA-N	311.410	3.943	0	50	DHAA	
Cc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1C	20276474	NCANLXRYBMSMBA-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
CCCCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1	22463049	LEUDHDVHSHYHEJ-UHFFFAOYSA-N	322.368	3.927	0	50	DHAA	
COCOc1cccc([C@H](CC(=O)O)c2ccccc2Cl)c1	34928885	MAJRHDUTXUVEOK-HNNXBMFYSA-N	320.772	3.929	0	50	DHAA	
COc1ccc([C@H]2CC(=O)Nc3onc(C)c32)c2ccccc12	65464693	FCPKUSREEZUJFT-CQSZACIVSA-N	308.337	3.619	0	50	DHAA	
O=C(c1cccnc1)N1CCC[C@H](CCc2ccc(F)cc2)C1	71774582	WOTFVXNHFBVHDO-MRXNPFEDSA-N	312.388	3.706	0	50	DHAA	
Cc1noc(C)c1[C@@H]1CCCN1Cc1cccc(-n2cccn2)c1	97766398	WACPKAKGEHBNIC-SFHVURJKSA-N	322.412	3.814	0	50	DHAA	
O=C(CC(=O)c1ccccc1O)c1ccc(Br)cc1	100892059	QFSHCLURRGHULI-UHFFFAOYSA-N	319.154	3.610	0	50	DHAA	
CCN(C(=O)C[C@H](C)c1ccc(F)cc1F)c1cccnc1	123125651	UDXHQJAOTXSGOS-LBPRGKRZSA-N	304.340	3.907	0	50	DHAA	
Cc1ccc2cc(C(=O)N3CCSc4ccncc43)ccc2n1	151644235	JDABECLOAZQKNS-UHFFFAOYSA-N	321.405	3.691	0	50	DHAA	
O=C(N[C@H]1CCOC2(CCCC2)C1)c1cccn1C1CCCC1	182495693	NEKMVZSEZPNFAG-HNNXBMFYSA-N	316.445	3.825	0	50	DHAA	
Cc1nc(C(C)C)sc1[C@H](C)N(C)C(=O)[C@H]1OCC[C@@H]1C	221977714	WXIINKNGDNRGMJ-DRZSPHRISA-N	310.463	3.519	0	50	DHAA	
Cc1cc(NC(=O)c2ccoc2Cl)n(-c2ccccc2)n1	235989900	PSWHWZWALNYKSN-UHFFFAOYSA-N	301.733	3.679	0	50	DHAA	
CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12	238950831	ZTBMOOKXITVSAM-GIYDNNGJSA-N	309.409	3.805	0	50	DHAA	
CC1(C)Cc2cccc(CN3CCC[C@]3(C)CCCO)c2O1	349125531	DZMAXIYBKMOXHA-LJQANCHMSA-N	303.446	3.527	0	50	DHAA	
Cc1oc2ccccc2c1CNCc1c(C(F)(F)F)cnn1C	657436694	GMSHMPFYVIHKGZ-UHFFFAOYSA-N	323.318	3.783	0	50	DHAA	
CC(C)(C)[C@@H]1OCC[C@H]1c1noc(-c2onc3c2CCCC3)n1	901967548	SMJPEUOARVFABP-BXUZGUMPSA-N	317.389	3.522	0	50	DHAA	
Cc1cc(C)cc(C2CCN(Cc3ncccc3C(=O)O)CC2)c1	903963352	XRWNWSIGPSGKDP-UHFFFAOYSA-N	324.424	3.776	0	50	DHAA	
Cc1ccccc1-c1ccccc1C(=O)N1CCCOC[C@@H]1C	904011257	CPSOHDHKZQGNAB-INIZCTEOSA-N	309.409	3.913	0	50	DHAA	
CSC1(CNc2nc(-c3cccnc3)cs2)CCOCC1	1615044372	BGMUGZRYOSEAIQ-UHFFFAOYSA-N	321.471	3.529	0	50	DHAA	
CCNC(=O)c1ccc(N[C@H](CC)c2ccc(F)cc2)nc1	1704300538	YLGYXTIGRNHSQH-OAHLLOKOSA-N	301.365	3.534	0	50	DHAA	
O=C(Nc1ncc(C2CC2)s1)c1ccccc1OC1CC1	1875265957	YLUVZXPPGCNJSS-UHFFFAOYSA-N	300.383	3.814	0	50	DHAA	
Oc1ccc2cc(-c3cnc([C@H]4CCCCN4)nc3)ccc2c1	2325762791	AYLOJCUUANOFDA-GOSISDBHSA-N	305.381	3.817	0	50	DHAA	
COc1cccc([C@H](N)c2nc(-c3coc4ccccc34)no2)c1	2325869231	DFJQBXSONRDQGN-INIZCTEOSA-N	321.336	3.540	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2snnc2c1	95031	FKOFHHLXCGZPHG-UHFFFAOYSA-N	323.299	3.962	0	50	DHAA	
COc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1	293318	QYBYFHRWCCUVHL-UHFFFAOYSA-N	309.287	3.895	0	50	DHAA	
COc1ccc(OC(=O)[C@@H](C)Oc2cccc(C)c2C)cc1	463679	ABNXXEVGFDJIDO-CQSZACIVSA-N	300.354	3.685	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)n1nc(C)c(C)c1C	466537	KGYDMKCKNFYXGO-CYBMUJFWSA-N	306.793	3.878	0	50	DHAA	
O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)OCCO2	472608	FTGAQOPMMVZPQJ-VMPITWQZSA-N	315.756	3.763	0	50	DHAA	
COc1ccccc1-n1c(C)c2c(OC)cccc(=O)c2c1C	488150	LAHHACSRDUMXKV-UHFFFAOYSA-N	309.365	3.625	0	50	DHAA	biogenic
COc1ccccc1C(=O)Nc1ncc(Cc2ccccc2)s1	2876553	PYZFKTDZJNIDTM-UHFFFAOYSA-N	324.405	3.995	0	50	DHAA	
Cc1ccc(C2=NNC(=O)/C(=C/c3ccc(Cl)cc3)C2)cc1	6274825	NIDMMBHAELXTMR-XNTDXEJSSA-N	310.784	3.956	0	50	DHAA	
Cc1nc(N2c3ccccc3C[C@H]2C)nc2c1C(=O)C[C@H](C)C2	16651534	ZNIOSOQIIPNHPD-VXGBXAGGSA-N	307.397	3.633	0	50	DHAA	
Cc1cc(C)cc(NC(=O)[C@H]2CCCN2C(=O)c2ccccc2)c1	20399193	CWNUMDVHWJLAOV-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
CC[C@H](C)N(Cc1cccnc1)Cc1ccc2c(c1)OCCO2	55413750	WQGMKLDHKJERBB-HNNXBMFYSA-N	312.413	3.654	0	50	DHAA	
CCCCOCc1nc(-c2ccccc2)nn1-c1ccccn1	63882982	INCXKSKZIXWIOV-UHFFFAOYSA-N	308.385	3.646	0	50	DHAA	
COc1ccc(C[C@H]2CN(C/C=C/c3ccccc3)CCO2)cc1	71771663	TUGGDQIECNUUNU-FERLCFGISA-N	323.436	3.652	0	50	DHAA	
O=C(c1ccc2c(c1)OCO2)N1CCCCC[C@@H]1c1ccco1	76510924	SLFRYHVBDPCXGK-CQSZACIVSA-N	313.353	3.766	0	50	DHAA	
Cc1ccc2nc(C)cc(C(=O)N[C@H]3COC4(CCCC4)C3)c2c1	77298394	YUGMUIWGDWOILO-OAHLLOKOSA-N	324.424	3.683	0	50	DHAA	
CC(C)(C)c1ccccc1NC(=O)NCCNc1cccnc1	97088161	SNEXGQWUAVCMMS-UHFFFAOYSA-N	312.417	3.613	0	50	DHAA	
c1csc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)c1	104836272	AQLRASXAHOOIBE-QZTJIDSGSA-N	304.503	3.977	0	50	DHAA	
C[C@H](N)C1CCN(C(=O)[C@H]2C[C@@H]2c2ccc3ccccc3c2)CC1	178843116	DMPHRKFOMGINLX-KPOBHBOGSA-N	322.452	3.529	0	50	DHAA	
COc1ccc(NC(=O)N2CCC(c3ccncc3)CC2)cc1	190454587	QTMLHNREQJFPRF-UHFFFAOYSA-N	311.385	3.502	0	50	DHAA	
O=C(O)[C@H]1C[C@H]2CC[C@H]1N2CC1CCC(c2ccccc2)CC1	263581853	XSLUVDYRZBUCHY-VHIBTVOQSA-N	313.441	3.898	0	50	DHAA	
CSC[C@H]1CCCN(C(=O)NCc2cccc(Cl)c2)C1	293038707	VWOCATWIMRCBJJ-ZDUSSCGKSA-N	312.866	3.625	0	50	DHAA	
c1ccc(-c2cnc(-c3cccnc3)nc2C2CCNCC2)cc1	299755514	ATPMOSCIAJTDKG-UHFFFAOYSA-N	316.408	3.673	0	50	DHAA	
CC(C)[C@H]1C[C@H](CC(=O)N[C@@H](C)c2ccc(Cl)cn2)CCO1	330429334	LTLSRYYWJKUTMA-WOSRLPQWSA-N	324.852	3.754	0	50	DHAA	
Cc1ccc([C@@H]2CCCN2C(=O)C[C@@H](N)c2ccccc2)cc1	378204601	WMZMXVNUTHYRKV-MOPGFXCFSA-N	308.425	3.749	0	50	DHAA	
CO[C@@H]1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1	535760609	KJVWFIRECLBBEM-HXUWFJFHSA-N	311.425	3.876	0	50	DHAA	
Cc1cc(C)nc(CN(C)C(=O)c2cc(F)cc(Cl)c2)c1	584885735	XEJNPDODXHPLHW-UHFFFAOYSA-N	306.768	3.763	0	50	DHAA	
CC1(C)CCN(C(=O)NCCc2cscn2)CC(C)(C)C1	664480199	SWUORVHLESZVLL-UHFFFAOYSA-N	309.479	3.543	0	50	DHAA	
Cc1ccc(CNC[C@@H](O)c2ccccc2C(F)(F)F)nc1C	819363807	OBJNMMBBBYEDGJ-MRXNPFEDSA-N	324.346	3.540	0	50	DHAA	
COc1ncc(CN(Cc2ccc(C)s2)C2CCCC2)cn1	824852120	WLIILLLBYPLOQG-UHFFFAOYSA-N	317.458	3.800	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)Nc1cccnc1F	843689631	XVGMDGMLFKZGGZ-NFAWXSAZSA-N	308.397	3.637	0	50	DHAA	
c1ccc2c(c1)CC[C@H]2CCc1nc([C@@H]2CN3CCC2CC3)no1	1262114288	RVSYKCZCUIDEIG-MAUKXSAKSA-N	323.440	3.541	0	50	DHAA	
CC(C)[C@@H](CNc1ccc(-c2ccccc2)nn1)N1CCCC1	1529115115	YOOOTMVOSYLDQT-GOSISDBHSA-N	310.445	3.676	0	50	DHAA	
Fc1ncnc(Nc2ccc3[nH]ccc3c2)c1Br	1655107592	YMCSINGPCORULB-UHFFFAOYSA-N	307.126	3.603	0	50	DHAA	
CCCSCc1nnc2sc(-c3cccc(OC)c3)nn12	1772491258	FLQJFBQNORZUDR-UHFFFAOYSA-N	320.443	3.505	0	50	DHAA	
CCn1cc(-c2nc(-c3ccncc3)nn2C2CCCC2)c(C)n1	1875346805	BWDOZDMUTXGTQZ-UHFFFAOYSA-N	322.416	3.647	0	50	DHAA	
Fc1ccc(F)c([C@@H]2CCCN2c2nc(C3CCC3)no2)c1	2325818777	YRDCJQQMLIKUCU-AWEZNQCLSA-N	305.328	3.957	0	50	DHAA	
Cc1cc(C(=O)Nc2ccsc2C(=O)O)c2ncccc2c1	2325872063	GQNGVWHLMSHMBS-UHFFFAOYSA-N	312.350	3.555	0	50	DHAA	
COc1ccc([C@H]2C[C@@H](c3ccccc3C)n3ncnc3N2)cc1	222893	PXRLUNQPPGRWBL-MSOLQXFVSA-N	320.396	3.741	0	50	DHAA	
CCOC(C)(OCC)C(O)(c1ccccc1)c1ccccc1	392828	BCTYXOYLQMUBTP-UHFFFAOYSA-N	300.398	3.712	0	50	DHAA	
CC(=O)O[C@@]1(c2ccc(C)cc2)CN2CC[C@H]1c1ccccc12	507058	RWBAZXTVZIDBPZ-AZUAARDMSA-N	307.393	3.761	0	50	DHAA	
COc1ccc(O[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)cc1	514495	GPEZWJKQEVCHIG-JTQLQIEISA-N	323.751	3.894	0	50	DHAA	
CCN(Cc1ccccc1)Cc1cc(OC)c(OC)cc1OC	4988944	ONHRGPBRRBYNDT-UHFFFAOYSA-N	315.413	3.735	0	50	DHAA	
O=C(CNC1CCCCC1)Nc1c2c(nc3ccccc13)CCC2	5061001	VFHRBFLWEMSRGM-UHFFFAOYSA-N	323.440	3.584	0	50	DHAA	biogenic
CN(C)c1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1	5347303	CYGPJBXFQQGMCQ-UHFFFAOYSA-N	321.409	3.586	0	50	DHAA	
C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(F)cc1	5628390	CXAGQGOFDYZPTH-SNVBAGLBSA-N	315.373	3.821	0	50	DHAA	
CCC(=O)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1	12458868	SUQSZGDGHMGWNM-IBGZPJMESA-N	323.436	3.846	0	50	DHAA	
Cc1c(Cl)ccc(OCCCN2C[C@H](C)O[C@@H](C)C2)c1C	20166795	YHGJQJCCMSIEOH-STQMWFEESA-N	311.853	3.835	0	50	DHAA	
CN1CCN(CCCOc2ccc3ccccc3c2Cl)CC1	20639752	OCFMFSSLGJCPTI-UHFFFAOYSA-N	318.848	3.510	0	50	DHAA	
CN(Cc1cccc(Br)c1)C[C@@H](O)c1ccccc1	23280600	WPPWVYGBQHNTDV-MRXNPFEDSA-N	320.230	3.615	0	50	DHAA	
O=C1C[C@H](c2ccccc2)c2ncn(-c3cccc(Cl)c3)c2N1	36359374	WEPCCFXTPLOILR-OAHLLOKOSA-N	323.783	4.000	0	50	DHAA	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)[C@]12C(=O)CC[C@H]1C2(C)C	43762259	UYJUVLYJGWENSM-KVMGVCFTSA-N	306.446	3.996	0	50	DHAA	
CCCc1ccc(-c2ccc(C(=O)N3CC[C@H](CN)C3)cc2)cc1	67677919	JOIIBBOWNWSRNC-QGZVFWFLSA-N	322.452	3.727	0	50	DHAA	
c1ccc2oc(N3CC[C@]4(CCCN(CC5CC5)C4)C3)nc2c1	72158058	FASJPYIQFCSTFS-IBGZPJMESA-N	311.429	3.530	0	50	DHAA	
CC(C)(O)CCc1cccc(C(=O)N2C[C@H]3CCC[C@H](C3)C2)c1	72430913	NARQOWABKHLDEO-CALCHBBNSA-N	315.457	3.652	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)NC3CCCCC3)cc2)nn1	72437793	JIHDYPCMZWAJNM-UHFFFAOYSA-N	311.385	3.640	0	50	DHAA	
Cc1c(Cl)cc(C(=O)N2CC(c3ccccn3)C2)cc1Cl	95384867	WNQNLPNACDPDRP-UHFFFAOYSA-N	321.207	3.936	0	50	DHAA	
C[C@H](c1ccccc1F)N(C)C(=O)CC[C@H](N)c1ccccc1	170621410	RBYVKULDBPYXQI-KDOFPFPSSA-N	314.404	3.825	0	50	DHAA	
Clc1ccc2[nH]c(-c3noc([C@@H]4C[C@H]5CC[C@@H]4O5)n3)cc2c1	333881719	URNPOTVTWSPEMW-GYSYKLTISA-N	315.760	3.906	0	50	DHAA	
O=C(NC1CCCCCC1)N(CCO)Cc1ccccc1Cl	426442834	DUXDDCHOFXVUPT-UHFFFAOYSA-N	324.852	3.567	0	50	DHAA	
CCCc1ncc(CNCc2ccc(OCC(F)F)cc2)o1	449615409	YTNPNAVRSKPQGQ-UHFFFAOYSA-N	310.344	3.561	0	50	DHAA	
CC[C@@H](CC(F)(F)F)c1nc(Cn2cnc3ccccc32)no1	453040586	RAWHXMRQRCMWJW-JTQLQIEISA-N	324.306	3.914	0	50	DHAA	
Cc1cncc(Oc2ccc(CNC(=O)OC(C)(C)C)cc2)n1	675050538	MULLIBSNRYZAAK-UHFFFAOYSA-N	315.373	3.602	0	50	DHAA	
CC(C)CN(CCC(=O)NC1CCCC1)Cc1ccsc1	1506404323	GWIVLEFAJZXCLY-UHFFFAOYSA-N	308.491	3.655	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cccc(C)c1C)C2	1704296974	ATHHJJUFBHSBCJ-MJGOQNOKSA-N	301.430	3.725	0	50	DHAA	
CCCNC(=O)c1cccc(-c2cc(Cl)c(O)cc2F)c1	1772708000	AYOCFKLGNUSCDD-UHFFFAOYSA-N	307.752	3.992	0	50	DHAA	
O=C1Nc2ccccc2/C1=C\c1ccc(O)c(C(F)(F)F)c1	2325748028	CNEIXEDBVJELFD-YRNVUSSQSA-N	305.255	3.904	0	50	DHAA	
CC[C@@H](c1nc[nH]n1)N1CC[C@@](C)(c2ccc(Cl)cc2)C1	2325778537	DAMJHQFIPZXZTK-GOEBONIOSA-N	304.825	3.573	0	50	DHAA	
O=C(CC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1	43885	XZWOXAMUBVDXBL-UHFFFAOYSA-N	323.179	3.961	0	50	DHAA	
Cc1cccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)c1C	307344	LFXAEWRPNJDFKB-UHFFFAOYSA-N	319.518	3.899	0	50	DHAA	
C[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1Br	364301	SKHUAKMLMUBSJS-LLVKDONJSA-N	320.186	3.855	0	50	DHAA	
COc1ccc(C(=O)c2coc3ccc(OC(C)=O)cc23)cc1	433335	XMDUWIYGGLYSPZ-UHFFFAOYSA-N	310.305	3.598	0	50	DHAA	
Cc1c(NC(=O)Cc2ccc(Cl)cc2)cccc1C(=O)O	616126	UPOIBBRILQUNMO-UHFFFAOYSA-N	303.745	3.528	0	50	DHAA	
Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1	3270871	KDDNIZALMTWHOV-UHFFFAOYSA-N	301.802	3.936	0	50	DHAA	
Cc1ccc(OCCSc2nc(C)cc(=O)[nH]2)c(C(C)C)c1	3670656	DGVTVSODEHCRDV-UHFFFAOYSA-N	318.442	3.681	0	50	DHAA	
Cc1ccc2nc(-c3cccc(NC(=O)[C@@H]4CCCO4)c3)oc2c1	4841132	MJBVTZHLBHEKQI-INIZCTEOSA-N	322.364	3.921	0	50	DHAA	
CCOC(=O)c1ccc(Cn2c(C)c(C=O)c3ccccc32)cc1	4998616	PCOOPRBIYNTYHN-UHFFFAOYSA-N	321.376	3.987	0	50	DHAA	
O=C(Nc1ncccn1)c1sc2cccc(F)c2c1Cl	6861924	PKEQVVWDEYQFSJ-UHFFFAOYSA-N	307.737	3.736	0	50	DHAA	
O=C(CCc1ccncc1)N1CCC[C@H](CCc2ccccc2)C1	12319086	ATSDJSHESAPINC-HXUWFJFHSA-N	322.452	3.886	0	50	DHAA	
CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1C	13582424	KTVINGFWDXESGB-UHFFFAOYSA-N	312.369	3.604	0	50	DHAA	
Cc1occc1C(=O)N1CCC[C@@H](Nc2ccc(F)c(F)c2)C1	15079399	DDLAXRQZESSNJW-CYBMUJFWSA-N	320.339	3.583	0	50	DHAA	
CCC[C@H](C)NC(=O)C1CCN(Cc2ccccc2Cl)CC1	16607033	VLBSYRUOIHSQMN-AWEZNQCLSA-N	322.880	3.857	0	50	DHAA	
CC[C@H](O)Cn1ccc(-c2cccc(-c3ncccc3C)c2)n1	19835785	MLIXUQHORJTCKB-KRWDZBQOSA-N	307.397	3.691	0	50	DHAA	
Cc1[nH]c(-c2ccccc2)nc1C(=O)N[C@@H](C)c1ccccc1	20600332	VTEBIFHOKBBDRJ-ZDUSSCGKSA-N	305.381	3.876	0	50	DHAA	
CCOc1cccc(CN(C(=O)c2ccccc2O)C2CC2)c1	55053055	ISDDWQDETNUSNK-UHFFFAOYSA-N	311.381	3.596	0	50	DHAA	
CCCCN(Cc1ccsc1)C(=O)c1cc(Cl)c[nH]c1=O	55153887	JKKBQVLILNBSLB-UHFFFAOYSA-N	324.833	3.532	0	50	DHAA	
Cc1ccccc1Oc1ncccc1CNCc1cccnc1	55360890	GXTMYWBCGGEFNL-UHFFFAOYSA-N	305.381	3.867	0	50	DHAA	
Cc1ccsc1[C@@H]1CCN(Cc2coc(C(C)C)n2)C[C@H]1O	65530942	YTICIZNKKPAZIE-HUUCEWRRSA-N	320.458	3.518	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cc(Br)sc1C(=O)O	71864181	GAPISYOCEOSVSG-UHFFFAOYSA-N	322.180	3.556	0	50	DHAA	
Cc1ccc(C[C@@H](C)N(C)C(=O)c2cccc3cn[nH]c23)cc1	129946466	BNWOMEKFRKBBAI-CQSZACIVSA-N	307.397	3.575	0	50	DHAA	
CCCc1nnc(Sc2ncnc3sc4c(c23)CCC4)o1	133159397	GBJPNUAWHRJFKN-UHFFFAOYSA-N	318.427	3.667	0	50	DHAA	
O=C(NC[C@@H]1[C@H]2Cc3ccccc3[C@@H]21)c1cc2c(F)cccc2[nH]1	152484035	MRDBPJRTBBNVOK-MUKKUYKPSA-N	320.367	3.623	0	50	DHAA	
C[C@H]1CCCN(C(=O)NCCCc2c[nH]c3ccccc23)CC1	170623135	GGKVXEHVVMTJGZ-HNNXBMFYSA-N	313.445	3.932	0	50	DHAA	
O=C(C1=CCCCC1)N1CCC[C@@H]1C[C@H](O)c1cccs1	188314689	NMXHWUZOSUBLDU-CABCVRRESA-N	305.443	3.663	0	50	DHAA	
Cc1ccc2oc(CN(C)[C@@H](C)Cc3cnccn3)c(C)c2c1	215340602	BOORDPFJEMMNMU-AWEZNQCLSA-N	309.413	3.903	0	50	DHAA	
CC(C)(C)[C@H](NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1cccc(F)c1	225327046	PQRZIIUDGKURFB-KLHDSHLOSA-N	305.393	3.597	0	50	DHAA	
Cc1nc(CC(=O)N2CC[C@@H](c3ccccc3Cl)C2)cs1	252500069	SMSXSXHFFZRJHG-GFCCVEGCSA-N	320.845	3.664	0	50	DHAA	
CC(C)=CCN(Cc1ccc(Cl)cc1)Cc1nnc(C)o1	253419212	KVGBZOPAJCUYEB-UHFFFAOYSA-N	305.809	4.000	0	50	DHAA	
Cc1ccnc(-c2noc([C@H]3[C@H]4c5ccccc5C[C@H]43)n2)c1F	1875298606	HJFGWJJWLOMKRO-HZSPNIEDSA-N	307.328	3.632	0	50	DHAA	
CN(C)c1cccc(C(=O)Nc2cccc(Br)c2)c1	60788	FUGGQFFALFKBRA-UHFFFAOYSA-N	319.202	3.767	0	50	DHAA	
COc1ccc(N(C(=O)c2ccccc2O)[C@@H](C)C2CC2)cc1	189270	KVRWQPLSDUXOHQ-ZDUSSCGKSA-N	311.381	3.846	0	50	DHAA	
C[C@H](c1ccccc1)[C@H](CC(=O)O)C(=O)Nc1ccc(F)cc1	217554	LUZOPIUNJBJASD-WBMJQRKESA-N	315.344	3.659	0	50	DHAA	
CCCc1ccc(OCCNC(=O)c2ccccc2F)cc1	2863091	AXCDRUYXPMRBGU-UHFFFAOYSA-N	301.361	3.587	0	50	DHAA	
Cc1cc(Cl)nc(Cl)c1C(=O)NCCc1ccccc1	3622182	KXRLSPQNJRFUDI-UHFFFAOYSA-N	309.196	3.669	0	50	DHAA	
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCc2ccccc2C1	4693895	SXCJUFVIFDNROM-UHFFFAOYSA-N	310.441	3.723	0	50	DHAA	
CCOc1ccccc1NC(=O)c1ccc(CN2CCCC2)cc1	10434159	PNDHZBFISZBCNE-UHFFFAOYSA-N	324.424	3.933	0	50	DHAA	
Cc1nc(CN2CCC[C@H](CCc3ccc(F)c(F)c3)C2)c[nH]1	11664855	XYDAALYRHDJYIK-OAHLLOKOSA-N	319.399	3.841	0	50	DHAA	
C/C=C/c1ccc(OCCCN2C[C@H](C)O[C@H](C)C2)c(OC)c1	12343376	UXWDHYCZFMMUQB-LFZXJUCQSA-N	319.445	3.606	0	50	DHAA	
OC[C@@H]1CCCN(Cc2ccc(-c3ccc(Cl)cc3)o2)C1	23280238	WVDADVYSGCYRMN-CYBMUJFWSA-N	305.805	3.804	0	50	DHAA	
COc1cc(-c2nc3cc(Cl)ccc3[nH]2)cc2c1OCO2	67948050	TXMQLUYTSYAURC-UHFFFAOYSA-N	302.717	3.621	0	50	DHAA	
COc1ccccc1-c1nccn1-c1ccc(-c2ccn[nH]2)cc1	71753355	JZUYLMLMFIPWBX-UHFFFAOYSA-N	316.364	3.938	0	50	DHAA	
c1ccc(-c2noc(CCn3ccnc3C3CCCCC3)n2)nc1	71755140	XMDQMCBZGDKMQA-UHFFFAOYSA-N	323.400	3.619	0	50	DHAA	
CC1(C)C[C@H](NC(=O)Cc2cccs2)c2ccccc2O1	72117281	XJQWSQZWDSIHQN-AWEZNQCLSA-N	301.411	3.709	0	50	DHAA	
Cc1ccc(CN2CCC3(CC2)c2ccccc2C[C@@H]3O)s1	72125423	ZAOKGFGFDSCJEB-SFHVURJKSA-N	313.466	3.507	0	50	DHAA	
Cc1cc(C)n(Cc2ccc(C(=O)NCC3=CCCCC3)cc2)n1	72481197	TZCVCQPKUPARFV-UHFFFAOYSA-N	323.440	3.778	0	50	DHAA	
Cc1nccn1CC[C@@H]1CCCCN1Cc1cccc(F)c1	77488996	MFXMWXUWFCRIHX-SFHVURJKSA-N	301.409	3.775	0	50	DHAA	
O=C([C@H]1CCOC1)N(Cc1ccc(F)cc1)C1CCCCC1	97528913	LCARGQDSPCXPNC-HNNXBMFYSA-N	305.393	3.524	0	50	DHAA	
Cc1cc(C)n([C@H]2CCN(Cc3coc(-c4ccccc4)n3)C2)n1	97638025	TYAOODCTZLUJDT-SFHVURJKSA-N	322.412	3.602	0	50	DHAA	
CC(C)c1cccc(CN(CCO)[C@H]2CCc3ccccc32)n1	131623827	LMAPLHHMRTVZCD-FQEVSTJZSA-N	310.441	3.687	0	50	DHAA	
Brc1ccc(CNc2ncnc3sccc23)o1	187778109	UEWXOHVXSHSMQK-UHFFFAOYSA-N	310.176	3.659	0	50	DHAA	
CC[C@@H](NC(=O)Nc1ccc2cc[nH]c2c1)c1nccs1	194272946	ZMZTZIHZCCFMIR-GFCCVEGCSA-N	300.387	3.897	0	50	DHAA	
Cc1cccc(OCCNC(=O)c2cc3ccccc3cc2O)c1	207325375	KHSKATCUROPZRS-UHFFFAOYSA-N	321.376	3.663	0	50	DHAA	
CCn1ccc2ccc(CN3CCC[C@@H](c4ccncn4)C3)cc21	216120334	TVXKKZKNDMCHIV-GOSISDBHSA-N	320.440	3.831	0	50	DHAA	
Cc1cc(C)n(-c2cncc(NCC[C@H]3C[C@H]4CC[C@H]3C4)n2)n1	225405230	LQTYNAVDHHJPAF-JYJNAYRXSA-N	311.433	3.517	0	50	DHAA	
Cc1noc(C)c1C(C)(C)C(=O)N[C@H](C)CCc1ccccc1	225477087	AHSBURFQCRURCQ-CYBMUJFWSA-N	314.429	3.707	0	50	DHAA	
BrC1(Br)[C@H]2[C@H]3CC[C@@H]4CC[C@H]([C@H]34)[C@H]21	254293798	LCNLPNXCTKUEMJ-ANUQAYGMSA-N	306.041	3.785	0	50	DHAA	
C[C@@H]1[C@@H](C(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)C1(F)F	456709730	UPTAOJVWJTYIIU-SWHYSGLUSA-N	319.355	3.518	0	50	DHAA	
O=C(NC[C@H]1CCC[C@H]1c1ccccc1)c1ocnc1C(F)F	606444711	VKWNLPLBDXCTDJ-OLZOCXBDSA-N	320.339	3.926	0	50	DHAA	
CC(C)c1ccc([C@@H]2CCCN2C(=O)C[C@H](C)CC(=O)O)cc1	630300043	YAIZNIBAUUTQQL-YOEHRIQHSA-N	317.429	3.974	0	50	DHAA	
O=C(Nc1c(-c2ccccc2)[nH]c2ccccc12)[C@@H](O)C1CCC1	888120537	QBJDMNBTHLAEFF-IBGZPJMESA-N	320.392	3.934	0	50	DHAA	
O=C(Nc1ccc2nccn2c1)c1cc(C2CC2)oc1C1CC1	932615959	WOTLMRWYJRHKOS-UHFFFAOYSA-N	307.353	3.934	0	50	DHAA	
CN(C)C(=O)Cc1ccc(Nc2ccc3scnc3c2)cc1	1175915293	UECSONFFDJHOBG-UHFFFAOYSA-N	311.410	3.671	0	50	DHAA	
Oc1ccc(OC(F)(F)F)cc1-c1ncnc2ccsc12	1244456189	MHKGCLJLLKUZDZ-UHFFFAOYSA-N	312.272	3.963	0	50	DHAA	
Cc1ccc(CN(C)[C@@H]2C[C@@H]3C[C@H](N(C)C)C[C@@H]3C2)cc1F	1704301158	MYDRVRYPLVYKTE-USTZCAOPSA-N	304.453	3.685	0	50	DHAA	
CN(Cc1ccc(F)cc1F)C(=O)C1CC(C(F)(F)F)C1	1875289546	ABHNPBGJWOMZMT-UHFFFAOYSA-N	307.262	3.512	0	50	DHAA	
COc1cc(-c2cccc([C@H](C)N3CCCC3)c2)c(=N)[nH]c1C	2100554823	CDPNFFFIHOMMGD-AWEZNQCLSA-N	311.429	3.635	0	50	DHAA	
Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2CCC(=O)O)c(Cl)c1	2325762621	ZHZWOXWGQFBYNX-SWLSCSKDSA-N	323.820	3.802	0	50	DHAA	
Brc1ccccc1-c1nc(-c2ccncc2)no1	446019	UOAREXJHZIETOH-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
Fc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1	468625	MDVDHTILCWAXOB-UHFFFAOYSA-N	305.316	3.698	0	50	DHAA	
CCCCNC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	2857196	ISIZSQYTKCBTEG-UHFFFAOYSA-N	314.360	3.608	0	50	DHAA	
Cc1cccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)c1C	6394266	CQRJUXJDMSYQHR-UHFFFAOYSA-N	323.440	3.682	0	50	DHAA	
CC(C)Oc1ccc(Cn2c(S)nnc2-c2ccco2)cc1	6493113	LDCGHYZYWPXAHY-UHFFFAOYSA-N	315.398	3.662	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)Nc2ccccc2)c1	12138621	ILHZURWFEVJZRQ-UHFFFAOYSA-N	311.385	3.813	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2CCCCC2)cc1	14397691	XVEZOSCROYDWTA-UHFFFAOYSA-N	324.380	3.658	0	50	DHAA	
c1ccc(Cn2cc(CNC[C@@H]3CCCO3)c3ccccc32)cc1	16577731	MRUNHYFQUNONMV-IBGZPJMESA-N	320.436	3.958	0	50	DHAA	
Cc1nc(-c2cccnc2)sc1C(=O)NC1CCCCC1	16650538	HZZJIRWXDBZRRP-UHFFFAOYSA-N	301.415	3.576	0	50	DHAA	
Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@H]2CCCN2)c1	34370682	MXIOBZPVLNQGIU-HXUWFJFHSA-N	309.453	3.908	0	50	DHAA	
COc1ccc(C)cc1NC(=O)N1CCC[C@@H]1c1cc(C)no1	47336535	DNJMYYIJNCSGGT-CQSZACIVSA-N	315.373	3.669	0	50	DHAA	
CCc1nc(C)c(C(=O)NCCSCc2ccccc2)s1	50293369	RAIACIKNENNXPH-UHFFFAOYSA-N	320.483	3.677	0	50	DHAA	
CCOc1ccccc1CN(CC)Cc1ccccc1C(=O)O	55120553	ZBXQOWWGUSGQTQ-UHFFFAOYSA-N	313.397	3.806	0	50	DHAA	
Cc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1	55291866	AWBXRMYVYSQWQM-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Cc1nccn1CCCn1ccnc1-c1cc(F)cc(Cl)c1	71763485	BOPJNLKZUCBEBD-UHFFFAOYSA-N	318.783	3.938	0	50	DHAA	
CC(C)C[C@H]1CN(C(=O)c2ccc3occc3c2)CC[C@@]1(C)O	72166766	PUEHXDNYVKKUDQ-QFBILLFUSA-N	315.413	3.692	0	50	DHAA	
CCc1nc(C)sc1CN1CCCC[C@@H]1CCn1cccn1	77343156	BTQMYLRUYQNPIS-OAHLLOKOSA-N	318.490	3.655	0	50	DHAA	
C[C@H](NC(=O)CC1=CCCCC1)[C@H]1CCCN(C2CCC2)C1	181454965	VSXAAPCHPFVBBF-RDJZCZTQSA-N	304.478	3.646	0	50	DHAA	
c1cc(CN(Cc2nccs2)C2CC2)cc(Cn2cccn2)c1	216527121	BOBAZWOUAJJHBD-UHFFFAOYSA-N	324.453	3.553	0	50	DHAA	
CC(=O)N1CC[C@H](CN(C)[C@H](C)c2ccc(C(C)C)cc2)C1	239722554	CDILGGYSDIBFRO-NVXWUHKLSA-N	302.462	3.671	0	50	DHAA	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]1CC[C@H]2O	252430728	GZCJWTCFQKPYQN-QMBFBYQJSA-N	314.473	3.728	0	50	DHAA	
C[C@H](c1cc(-c2ccccc2)[nH]n1)N(C)Cc1nccn1C1CC1	252485062	GNCSFYBHQOJVRW-CQSZACIVSA-N	321.428	3.801	0	50	DHAA	
Cc1nnc(CN2CCS[C@@H](C)[C@@H]2c2ccccc2)s1	253418558	WMROCJQJCATUCH-XHDPSFHLSA-N	305.472	3.525	0	50	DHAA	
O=C(Nc1cccc2nccn12)[C@@H]1CCCC[C@H]1C(F)(F)F	266145743	IJPLUIBOKZQZTK-GHMZBOCLSA-N	311.307	3.642	0	50	DHAA	
O=C(c1ccc(-c2cccc(C(=O)N3CCC3)c2)cc1)C1CC1	426555801	CYCUQQILRSNVOF-UHFFFAOYSA-N	305.377	3.792	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(C(C)C)nc1O)c1cccs1	822662175	UZLLWVNUVMJZGB-LBPRGKRZSA-N	304.415	3.853	0	50	DHAA	
Cc1cc(NCCN2CCCCC2=O)nc2ccc(Cl)cc12	825570731	SCQQJJUKDFKUDO-UHFFFAOYSA-N	317.820	3.621	0	50	DHAA	
O=C(N[C@@H]1CCC[C@@H]1n1ccnc1)c1cccc(-c2ccoc2)c1	889016044	SBTDMTFWDOXJOF-MSOLQXFVSA-N	321.380	3.667	0	50	DHAA	
CC(C)[C@@H](NCc1cn(C2CC2)nn1)c1ccccc1Cl	906286347	BIFYPWTVBZCDNT-MRXNPFEDSA-N	304.825	3.753	0	50	DHAA	
COc1ccc2c(c1)CCC[C@@H]2CN=c1[nH]ccc2cnccc12	2325854877	ZXCNLBOGGWPYRU-OAHLLOKOSA-N	319.408	3.592	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1OC	303863	ASTJNJPSQCMFRM-UHFFFAOYSA-N	305.761	4.000	0	50	DHAA	
COC(=O)c1c(-c2cccs2)csc1NC(=O)C(C)C	376563	IALUSSYUXRORCP-UHFFFAOYSA-N	309.412	3.858	0	50	DHAA	
CSc1ccc(-c2nnc(NC(=O)C(C)(C)C)s2)cc1	618302	QJEVQLXWUXYVGI-UHFFFAOYSA-N	307.444	3.912	0	50	DHAA	
O=C(O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1	618926	KTIBMSOLDOLGQJ-UHFFFAOYSA-N	304.758	3.952	0	50	DHAA	
COC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12	2777338	MNBSEDWKDXHVBY-UHFFFAOYSA-N	323.348	3.706	0	50	DHAA	
COc1ccc(CNCc2ccc3c(c2)OCO3)c2ccccc12	4110883	DJIBOLGMPBZIIP-UHFFFAOYSA-N	321.376	3.867	0	50	DHAA	
Cc1c(CC(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12	5235542	BTIOCSFNKDFWPF-UHFFFAOYSA-N	314.337	3.772	0	50	DHAA	
Cc1ccc(-c2cnn3c(NC[C@H]4CCCO4)cc(C)nc23)cc1	5269210	OSLFLDLBTSLBSQ-MRXNPFEDSA-N	322.412	3.604	0	50	DHAA	
Cc1ccc(Cl)c(O[C@@H](C)C(=O)Nc2ncc(C)s2)c1	13329723	BSBWSCPJEWFQCK-JTQLQIEISA-N	310.806	3.819	0	50	DHAA	
S=C(Nc1ccc(Br)cc1Cl)N1CCCC1	13825763	MFGUVOAYGFDKQN-UHFFFAOYSA-N	319.655	3.895	0	50	DHAA	
Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1	36567564	DBIYCIGSQWSLHD-UHFFFAOYSA-N	309.369	3.988	0	50	DHAA	
CCCN(C/C=C/c1ccccc1)C(=O)c1ccnc(NC)c1	55227248	BBNPLHYAYSRFAT-JXMROGBWSA-N	309.413	3.689	0	50	DHAA	
c1ccc2c(-c3nc(C4CC4)n[nH]3)cc(-c3ccncc3)nc2c1	65409133	MJAMBTRQUAIZQY-UHFFFAOYSA-N	313.364	3.959	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(CO)CC1	67713105	MJIXGOYGJKDVKQ-UHFFFAOYSA-N	320.820	3.508	0	50	DHAA	
Cc1nn(C)c2c1[C@H](c1cccc(Cl)c1Cl)CC(=O)N2	72119248	IBPKBSCMXJJZHI-VIFPVBQESA-N	310.184	3.509	0	50	DHAA	
COc1cccc(OCc2nc(-c3cccs3)no2)c1C	72121571	DAHQSBIHIHUZSN-UHFFFAOYSA-N	302.355	3.694	0	50	DHAA	
CC(C)NC(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1	72153389	YPRFOBVMYHIJRD-ZDUSSCGKSA-N	310.388	3.727	0	50	DHAA	
CC(C)c1cc(CN(C)C(=O)C2(c3ccc(F)cc3)CC2)no1	91746209	USLKCNXACWVYLK-UHFFFAOYSA-N	316.376	3.627	0	50	DHAA	
COc1cccc2c1OC[C@H](Cc1cc(C(F)(F)F)ccn1)C2	95387412	OSIYNGUABHXFRZ-NSHDSACASA-N	323.314	3.903	0	50	DHAA	
C[C@H](N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1cnc2ccsc2c1	134798219	XFXSVYPJXXPKMP-BHADISHBSA-N	314.454	3.905	0	50	DHAA	
c1ccc2oc(SCc3ccc(-n4ccnc4)nc3)nc2c1	175226596	ATSPQMBJYLVJTD-UHFFFAOYSA-N	308.366	3.701	0	50	DHAA	
Cc1nn(C)cc1NC(=O)N1CCC[C@H](c2ccccc2)CC1	189602242	ZKZDJKOQNPJDSY-INIZCTEOSA-N	312.417	3.530	0	50	DHAA	
Cc1ccc(-c2ccnc(-c3cccc4c3OCC4)n2)c(C)n1	215708210	UEKHMAYJTVKDKG-UHFFFAOYSA-N	303.365	3.757	0	50	DHAA	
Cc1ncsc1C(=O)N(C)c1nc2cc(Cl)ccc2s1	225509570	IPHISRDVDXYTQT-UHFFFAOYSA-N	323.830	3.991	0	50	DHAA	
CC1(C)C[C@@H](O)CCN(C(=O)c2csc3ccccc23)C1	297138793	ZWUWRSGLOIZNCB-LBPRGKRZSA-N	303.427	3.524	0	50	DHAA	
CC(C)(N)C(=O)N1CC[C@@H](c2cccc(Oc3ccccc3)c2)C1	378176451	XTXMKXPHHVGRKI-MRXNPFEDSA-N	324.424	3.532	0	50	DHAA	
Cc1cccc(C2(c3nc(-c4ccc(O)cc4F)no3)CC2)c1	445453337	HYAIXKMAEPALCY-UHFFFAOYSA-N	310.328	3.970	0	50	DHAA	
Cc1cncn1C1CCN(C(=O)[C@]2(C)CC[C@H](C)C2(C)C)CC1	457728374	YHWLNFFJASYDNO-LIRRHRJNSA-N	317.477	3.817	0	50	DHAA	
COc1ccc(O)c2nc(/C=C/c3c(C4CC4)cnn3C)ccc12	656612637	HXJYSYWXEVGNOY-SOFGYWHQSA-N	321.380	3.730	0	50	DHAA	
Cc1oc(C(C)C)nc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1	909271380	CHJDCTCOLRROKB-UHFFFAOYSA-N	322.748	3.710	0	50	DHAA	
O=C(CC[C@H]1C(=O)Nc2ccccc21)Nc1ccc(Cl)cc1	952852718	OHKCEFKXILQJDK-CQSZACIVSA-N	314.772	3.795	0	50	DHAA	
CCC(=O)Nc1cc(NC(=O)c2ncoc2C(C)C)ccc1C	952976852	USSWUKSTQUDPNC-UHFFFAOYSA-N	315.373	3.707	0	50	DHAA	
C[C@H](NCc1ccc(Sc2nncn2C)o1)C1=CCCCC1	952980347	ZGAMWUCXNRHTPT-LBPRGKRZSA-N	318.446	3.538	0	50	DHAA	
C[C@H](C(=O)Nc1c[nH]nc1C(F)(F)F)c1ccc(Cl)s1	952993582	ZLQCNWATOQZPSN-YFKPBYRVSA-N	323.727	3.886	0	50	DHAA	
Cc1cc(NC(=O)CSc2ccccc2)n([C@@H](C)C2CC2)n1	1529134043	XLTJWHCPKXGFOZ-ZDUSSCGKSA-N	315.442	3.893	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCC1)Nc1ccc2n[nH]cc2c1	1776002362	RIKUTCFOBBRIFG-UHFFFAOYSA-N	320.396	3.806	0	50	DHAA	
Cc1c([C@@H](C)NC(=O)/C=C/CN(C)C)sc2ccccc12	1875375526	GRJZPHSHWSYWSC-UTSBKAFOSA-N	302.443	3.505	0	50	DHAA	
Cc1ccc(-c2cccnc2)cc1OC(=O)OC1CCOCC1	2325783020	ULFYJHOOJPTMHG-UHFFFAOYSA-N	313.353	3.751	0	50	DHAA	
O=C(Oc1ccc(OC2CC2)cc1)C1(c2cccnc2)CCC1	2325790858	QTIUQOQLUNUJRV-UHFFFAOYSA-N	309.365	3.650	0	50	DHAA	
CSc1ccc([C@@H](C)NC2=NC[C@@H]3CC[C@@H](C)CN23)cc1	2325863470	KYGDRKUCHYFMJP-NFAWXSAZSA-N	303.475	3.529	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2cccnc2)no1	471678	IEBUJSDBOSFJQH-SNVBAGLBSA-N	301.733	3.925	0	50	DHAA	
CCn1c(SCc2ccccc2C)nnc1-c1ccncc1	526859	UTKYQTSUCTYHHM-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
CCc1sc(C(=O)Nc2cccnc2)cc1Br	1056611	FGAGRUDZXXLICD-UHFFFAOYSA-N	311.204	3.720	0	50	DHAA	
CCOc1ccc(/C=C2\SC(=O)N(CC)C2=O)cc1OCC	1180015	CVQCQDAUWSAWKU-UVTDQMKNSA-N	321.398	3.540	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	4245648	CHNXZKVNWQUJIB-XUDSTZEESA-N	312.453	3.883	0	50	DHAA	biogenic
CCc1cccc(CC)c1NC(=O)Cn1cnc2ccccc21	4414862	HWUDTGYDKKNWBB-UHFFFAOYSA-N	307.397	3.800	0	50	DHAA	
COc1cc(C)c(CNCc2ccc(OC)c(OC)c2)cc1C	4952828	SEIJOPDMNDPVAA-UHFFFAOYSA-N	315.413	3.619	0	50	DHAA	
Cc1cc(S(=O)(=O)N2[C@H](C)CCC[C@H]2C)c(C)cc1Cl	6527743	YXZVXPXOGMCUNF-CHWSQXEVSA-N	315.866	3.908	0	50	DHAA	
c1coc(-c2nnc3sc(-c4ccc5ccccc5n4)nn23)c1	6668726	JGVXBWBZHDVUSZ-UHFFFAOYSA-N	319.349	3.661	0	50	DHAA	
O=C1NC(=O)/C(=C\c2ccc(Sc3ccccc3)o2)S1	8856454	QWUHDPBPCOIUFU-DHZHZOJOSA-N	303.364	3.755	0	50	DHAA	
CCCc1c(C(=O)Nc2ccccc2F)nnn1-c1ccccc1	12274669	SRIRHCFHXRKRNB-UHFFFAOYSA-N	324.359	3.611	0	50	DHAA	
CCc1ccc(CN(C)c2nncc(-c3ccccc3F)n2)cc1	12702051	SZMGYAXVJGVNTK-UHFFFAOYSA-N	322.387	3.877	0	50	DHAA	
Cc1cccc(CN(C)[C@@H]2CCCN(CCc3ccccc3)C2)n1	20211565	XSDLPCVAJKZGJK-OAQYLSRUSA-N	323.484	3.529	0	50	DHAA	
Cc1ccnn1CCCNC(=O)Nc1cccc2ccccc12	20606766	YDCWDGKKAWCAEM-UHFFFAOYSA-N	308.385	3.557	0	50	DHAA	
Cc1nc(Cl)ccc1NC(=O)N1CCC[C@H]1c1ccccn1	96153054	UOXUEWYZUMMSNB-AWEZNQCLSA-N	316.792	3.807	0	50	DHAA	
COc1c(F)cc(F)cc1-c1ccc(C(=O)NC2CC2)cc1	96166908	IJQVLRQHRQPGIY-UHFFFAOYSA-N	303.308	3.533	0	50	DHAA	
CC(C)c1nc(CN(C)Cc2nccn2Cc2ccccc2)co1	97288875	AIKBNMCTRYSLBY-UHFFFAOYSA-N	324.428	3.675	0	50	DHAA	
Cc1ccc(C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2C)cc1	100561321	ZMUVORCGKJLUTQ-MAUKXSAKSA-N	307.393	3.672	0	50	DHAA	
Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc2cc[nH]c2c1	114231761	QNTZZXMZLUZQSH-UHFFFAOYSA-N	320.801	3.931	0	50	DHAA	
Clc1cccc(-c2cnc(CN3CC[C@@]4(CCOC4)C3)o2)c1	153838488	SEUZLXAVHIJWPU-QGZVFWFLSA-N	318.804	3.607	0	50	DHAA	
COC[C@@H](C)Oc1ccc(Cl)cc1NCc1cncs1	190367519	BTRICRWKULFUFF-SNVBAGLBSA-N	312.822	3.822	0	50	DHAA	
CCC[C@H](NC(=O)[C@@H](OC)c1ccc(O)cc1)c1ccccc1	225621570	USEXPNPWKMKDSN-ROUUACIJSA-N	313.397	3.737	0	50	DHAA	
Cc1cccc(OCC(=O)N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1	229664107	ZSVVFULDVRUBPM-SIXWZSSISA-N	301.430	3.705	0	50	DHAA	
C[C@@H]1C[C@H]1C(=O)N1CCc2sccc2[C@H]1c1cccs1	240412620	FNKHBEFLHCLJSK-HCKVZZMMSA-N	303.452	3.940	0	50	DHAA	
C[C@@H]1C[C@H]2CCCC[C@H]2N1CC1CCN(C(=O)C(C)(C)C)CC1	248574760	NAODRTDKUWYMRL-KBAYOESNSA-N	320.521	3.924	0	50	DHAA	
C[C@@H]1C[C@@H](c2ccccc2F)N(C(=O)CC[C@H]2CCCO2)C1	252672745	QLNAOJXDGHHHHO-CPUCHLNUSA-N	305.393	3.694	0	50	DHAA	
CCc1oc(C(=O)N2CCC[C@]3(CC=CCC3)C2)cc1C(=O)O	261600947	BLZSPPVJKJFNPH-GOSISDBHSA-N	317.385	3.503	0	50	DHAA	
CC(C)C[C@H](C(=O)N[C@@H](C)c1nc2ccccc2[nH]1)n1cccc1	263587819	LOPUMQCIXSEORH-WMLDXEAASA-N	324.428	3.829	0	50	DHAA	
CSc1cccc(NC(=O)N[C@@H]2CCO[C@@H](C3CC3)C2)c1C	274243524	XPHRWJXIYPZTDU-UKRRQHHQSA-N	320.458	3.796	0	50	DHAA	
O=C1CCCc2cc(Oc3ncnc4ccsc34)ccc2N1	343416642	DCKBYLMHCKICQA-UHFFFAOYSA-N	311.366	3.758	0	50	DHAA	
Cc1nc(C(C)C)oc1CN1CCCC[C@H]1c1ccnn1C	428948482	UCNNADSSHTUVOQ-HNNXBMFYSA-N	302.422	3.567	0	50	DHAA	
CC(C)C[C@H](c1nc(-c2ccc3c(c2)CCO3)no1)n1ccnc1	874435479	UYZDMHZADREYQK-OAHLLOKOSA-N	324.384	3.504	0	50	DHAA	
Fc1cccc(Cl)c1CCc1noc([C@H]2CCCOC2)n1	897175228	PXUKDOQVEGJWSQ-JTQLQIEISA-N	310.756	3.541	0	50	DHAA	
O=C(Nc1c[nH]nc1C(F)(F)F)[C@@H]1C[C@@H]1C1CCCCC1	1775984927	VBJYCXJNSYZJCY-NXEZZACHSA-N	301.312	3.583	0	50	DHAA	
C[C@@H](CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O	3715	FIKVYIRIUOFLLR-JTQLQIEISA-N	304.292	3.925	0	50	DHAA	investigational
O=C(CSCc1ccccc1)NCCc1ccc(Cl)cc1	446268	JYWVEVOEHQCVQT-UHFFFAOYSA-N	319.857	3.932	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2F)c1	464143	NXGZABIUGGMPPB-UHFFFAOYSA-N	318.323	3.812	0	50	DHAA	
COc1ccc([C@H]2C(C(=O)O)=C(C)O[C@H]2c2ccccc2)cc1	4839597	OMHMWPXVJHSGLF-ROUUACIJSA-N	310.349	3.909	0	50	DHAA	
O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccccc1Cl	5399605	VIPBMJRBPLJGMM-UHFFFAOYSA-N	314.747	3.751	0	50	DHAA	
Cc1ccc(CNC(=O)c2c(N)sc3c2CC[C@@H](C)C3)cc1	6274980	YUDADDRHNJOAIQ-GFCCVEGCSA-N	314.454	3.694	0	50	DHAA	
O=C(Nc1ccc(OC[C@@H]2CCCO2)cc1)c1cccs1	6747593	UGWLVZYCJDYRRV-AWEZNQCLSA-N	303.383	3.558	0	50	DHAA	
COC(=O)c1sccc1NC(=O)Nc1cccc(C)c1C	15934132	CTIOYVKAHVQOPM-UHFFFAOYSA-N	304.371	3.796	0	50	DHAA	
CCC(=O)c1ccc(OCCCCN2C[C@H](C)O[C@H](C)C2)cc1	16489089	XMWUZASLQCBKFX-IYBDPMFKSA-N	319.445	3.548	0	50	DHAA	
COc1ccccc1/C=C/CN1CCN(Cc2ccccc2)CC1	19635022	ASTJHGLUAAEZIA-YRNVUSSQSA-N	322.452	3.526	0	50	DHAA	
COCCCn1ccc(-c2cccc(-c3ccncc3C)c2)n1	20448902	YEDAATDBIXWDQA-UHFFFAOYSA-N	307.397	3.957	0	50	DHAA	
O[C@H]1c2ccc(Br)cc2OC[C@@H]1Cc1ccccc1	44124013	RXNUIXXNFDJYCP-BLLLJJGKSA-N	319.198	3.734	0	50	DHAA	
Cn1ccnc1-c1ccccc1-c1n[nH]c(-c2ccccc2)n1	63847325	BOUQUWVLSPNPAC-UHFFFAOYSA-N	301.353	3.539	0	50	DHAA	
C[C@H]1CCC(=O)N1c1ccc(-n2ccnc2-c2ccoc2)cc1	72430110	OYSQORZEQVRHIJ-ZDUSSCGKSA-N	307.353	3.648	0	50	DHAA	
CCc1cc(C)c(C(=O)N2C[C@H]3CCCN3Cc3ccccc32)o1	151117115	GFBLVIOBODXNRG-MRXNPFEDSA-N	324.424	3.775	0	50	DHAA	
Clc1cnccc1CN(Cc1ccco1)C[C@H]1CCCO1	173565899	QWPQUIREMIBOCB-OAHLLOKOSA-N	306.793	3.509	0	50	DHAA	
Cc1nc(-c2ccccc2)oc1C(=O)Nc1ccc2c[nH]nc2c1	173825848	CORISNROWHTDHD-UHFFFAOYSA-N	318.336	3.779	0	50	DHAA	
Cc1cnccc1CC(=O)N1CC[C@@H](C)[C@@H]1c1cccc(F)c1	185784722	BKMPQWLXGRIOSG-BFUOFWGJSA-N	312.388	3.681	0	50	DHAA	
CC(C)COc1ncccc1C(=O)N1CCC[C@@H]2CCC[C@H]21	225416894	KWSWXLFKPUACNE-GOEBONIOSA-N	302.418	3.521	0	50	DHAA	
O=C(Nc1c(Cl)cccc1Cl)c1cnc(Cl)cn1	230071437	BZLBMBHEGZEZIS-UHFFFAOYSA-N	302.548	3.689	0	50	DHAA	
O=c1[nH]c2c(s1)[C@H](c1ccco1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2	238923669	PGOHYRVPWXTGJJ-TZAKJNRTSA-N	305.424	3.682	0	50	DHAA	
Cc1cc2cc(C(=O)N3CCC[C@H]3c3ncc[nH]3)oc2cc1C	239667834	BRRSQDHBOUZSKE-AWEZNQCLSA-N	309.369	3.750	0	50	DHAA	
CC[C@H](NC(=O)Cn1ccc2ccccc21)c1cc(C)ccn1	244774117	POGPURCXEFTMJJ-INIZCTEOSA-N	307.397	3.612	0	50	DHAA	
C[C@H]1SCCN(Cc2cnc(Cl)cn2)[C@H]1c1ccccc1	252569066	VWRDNWUQGFJJIE-MLGOLLRUSA-N	319.861	3.809	0	50	DHAA	
C[C@@H](NC(=O)Cc1cccc(N)c1)c1ccc2c(c1)CCCC2	261621414	AYKDIJHPAYRRJR-CQSZACIVSA-N	308.425	3.568	0	50	DHAA	
CC1(C)C[C@@H](O)c2cc(NCc3cn4ccccc4n3)ccc21	328593750	DTIAIJHZBMIAIA-QGZVFWFLSA-N	307.397	3.661	0	50	DHAA	
CC(C)=CCC[C@@H](C)NC[C@@H]1CCN(C)[C@H]1c1cccnc1	328622376	BGCGGGJHKWUTQB-NEWSRXKRSA-N	301.478	3.799	0	50	DHAA	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)Nc1ccnn1C(C)(C)C	331294651	RZGGZSCHOOTKDA-ZNMIVQPWSA-N	321.465	3.951	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N3C[C@H]4C[C@@H](O)C[C@H]4C3)c2)c1	1775983817	CLAZXGWVXJMRFO-ACDBMABISA-N	321.420	3.505	0	50	DHAA	
O=C(c1ccc(-c2ccn(C3CCCC3)n2)cc1)c1cncnc1	1875292587	NBEQURDTQZASTL-UHFFFAOYSA-N	318.380	3.686	0	50	DHAA	
Cc1ccc(/C=C/c2nc(SCC3(C)CSC3)n[nH]2)o1	2325783635	OXBCTJOCRJIDRQ-AATRIKPKSA-N	307.444	3.722	0	50	DHAA	
Cc1c(F)cccc1NS(=O)(=O)c1sccc1C1CC1	2325866432	KTKXBSZSVIIXJC-UHFFFAOYSA-N	311.403	3.874	0	50	DHAA	
O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12	192105	CAFFKTBOQHAZSQ-UHFFFAOYSA-N	318.785	3.689	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2	277726	QKETVCKOOVNOIY-UHFFFAOYSA-N	309.243	3.686	0	50	DHAA	
C[C@@H](CCc1ccccc1)N1CCN(c2ccccc2F)CC1	279858	KSWHYEJFCPWUJD-KRWDZBQOSA-N	312.432	3.969	0	50	DHAA	
Cc1ccc(C(=O)c2cnn(-c3ccc(Cl)cc3)c2N)cc1	2522147	WVMTWROICRIOGL-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccn(Cc3cccc(F)c3)n2)cc1	2796359	BUOYJXRMTSPIEX-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
Cc1cc(S(=O)(=O)N2CCCC[C@H]2C)c(C)cc1Cl	6527732	PMDZSIWUFMBBAX-GFCCVEGCSA-N	301.839	3.520	0	50	DHAA	
CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2F)no1	6872831	GXDCUIFPZRFLCY-UHFFFAOYSA-N	310.328	3.753	0	50	DHAA	
CCOc1ccccc1NC(=O)c1nc(SC)ncc1Cl	8843574	VLUCCTHXAGTLHD-UHFFFAOYSA-N	323.805	3.503	0	50	DHAA	
COc1cc(C(=O)O)ccc1OCc1c(F)cccc1Cl	11888482	CLZAQDAEOKYWOY-UHFFFAOYSA-N	310.708	3.765	0	50	DHAA	
Cc1nnc(Nc2ccc3c(c2)nc(C)n3C)c2ccccc12	17138606	MVKGCDPKVZUPGT-UHFFFAOYSA-N	303.369	3.877	0	50	DHAA	
CC[C@@H](CO)N(Cc1ccsc1)Cc1cc(C(C)(C)C)[nH]n1	55308945	OTXDBBTWMXGSOW-HNNXBMFYSA-N	321.490	3.542	0	50	DHAA	
O=C1C[C@@H](c2cccc(Cl)c2)c2cnn(-c3ccccc3)c2N1	64667206	QAWBMJCGOOIBQZ-HNNXBMFYSA-N	323.783	4.000	0	50	DHAA	
O=C(O)c1cccnc1CN1CCC[C@H](c2ccccc2)CC1	65371443	NKLRNEYBRAFXPI-INIZCTEOSA-N	310.397	3.550	0	50	DHAA	
COC(=O)c1ccc(CN2CCCC[C@@H]2c2ccc(F)cc2)o1	72127188	VBJXHEWNEOLQLE-MRXNPFEDSA-N	317.360	3.933	0	50	DHAA	
Cc1ccnc([C@H](Nc2nc3c(s2)c(C)nn3C)C2CC2)c1	96147819	XNFPPTMAZBUOPA-CYBMUJFWSA-N	313.430	3.605	0	50	DHAA	
COc1cccc(-c2c[nH]c(C)n2)c1C(=O)N(C(C)C)C(C)C	96152107	FKSYEFJFJYBPSX-UHFFFAOYSA-N	315.417	3.653	0	50	DHAA	
O=C(N[C@@H]1CCC[C@@H]1Cc1ccccc1)[C@@H]1C[C@H]1c1cccnc1	110606631	ZJGXJLGGMVELQN-GSEOLPGOSA-N	320.436	3.713	0	50	DHAA	
CC(=O)Nc1cc(F)c(F)cc1NC(=O)c1ccc(F)cc1C	123520557	WEYCUKPZSGBCTF-UHFFFAOYSA-N	322.286	3.623	0	50	DHAA	
Cc1c(NC(=O)N[C@@H](C)[C@H]2CCOC2)cccc1C(F)(F)F	135207745	YRUFRHMNIZEBAM-QWRGUYRKSA-N	316.323	3.560	0	50	DHAA	
O=C(c1cccc(Oc2cnccn2)c1)N1CCC[C@@H]1C1CCC1	135449072	FSVRQWHDHWJBOE-QGZVFWFLSA-N	323.396	3.674	0	50	DHAA	
Clc1cnccc1CNC1(c2noc(C3CC3)n2)CCCC1	174246806	JIBWJRFGPSECTI-UHFFFAOYSA-N	318.808	3.555	0	50	DHAA	
CO[C@H](C)c1noc(CN2CCCc3ccc(Cl)c(C)c32)n1	177685278	DHKHRLZTFOSRLN-LLVKDONJSA-N	321.808	3.692	0	50	DHAA	
c1n[nH]c([C@@H]2CCCN(Cc3ccc(C4CCCC4)s3)C2)n1	215193136	KCABXSLLNMJOLW-CQSZACIVSA-N	316.474	3.903	0	50	DHAA	
Cc1ccccc1-c1cnc(NC(=O)CC[C@@H]2CCCN2)s1	225520351	MYCDKZRZCBVEJG-ZDUSSCGKSA-N	315.442	3.589	0	50	DHAA	
CC[C@@H](C)c1ccc(NC(=O)N(C)CCc2noc(C)n2)cc1	299797013	PEJMRROOEQDAGL-GFCCVEGCSA-N	316.405	3.598	0	50	DHAA	
Cc1ccc(-c2nc(CCNC(=O)c3cccc(F)c3)co2)cc1	360586952	BGBLPWLRILROOB-UHFFFAOYSA-N	324.355	3.762	0	50	DHAA	
CC(C)c1ccoc1C(=O)N1CC[C@]2(C1)OCc1ccccc12	375116262	QXNAQUKQPXYIKZ-LJQANCHMSA-N	311.381	3.675	0	50	DHAA	
C[C@@H]1CN(C(=O)C2CC(C)(C)C2)C[C@@H](c2ccc(F)cc2)O1	375800620	CDQKQMJKKIGQBS-WBMJQRKESA-N	305.393	3.550	0	50	DHAA	
CCOc1ccc(Cl)cc1-c1ccc(CC(=O)NC)cc1	534653812	GAWYMQQWFBILIE-UHFFFAOYSA-N	303.789	3.694	0	50	DHAA	
CCCC[C@@H](c1cccnc1)n1cnc2c(C)csc2c1=O	584899102	CLJVOWBCTWTTOS-AWEZNQCLSA-N	313.426	3.941	0	50	DHAA	
CCOCOc1ccc(CNc2cnn(-c3ccccc3)c2)cc1	782962536	DPJFUQRRGRXRQD-UHFFFAOYSA-N	323.396	3.857	0	50	DHAA	
O=C(C[C@@H]1C(=O)Nc2c(F)cccc21)Nc1ccc(C2CC2)cc1	935219130	NQNDQGJIDPIIBM-HNNXBMFYSA-N	324.355	3.768	0	50	DHAA	
Cc1ccc(NC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)cc1Cl	1704340135	VKVPGZIWQSLWGD-NVXWUHKLSA-N	322.836	3.807	0	50	DHAA	
C[C@@H](c1cccc(-c2nccn2[C@H]2CC[C@@H](N)CC2)c1)N(C)C	1857674587	OSDGRQCLCUJAMI-JCGIZDLHSA-N	312.461	3.615	0	50	DHAA	
c1ccc2c(c1)CC[C@]21C[C@H]1CNCc1ccc2c[nH]nc2c1	1875265309	DWAXXZZINWZHOZ-FXAWDEMLSA-N	303.409	3.557	0	50	DHAA	
O=C1CCCc2cc(NCc3nc(C4CC4)cs3)ccc2N1	1875284654	DRVNRCQBBLUXOW-UHFFFAOYSA-N	313.426	3.907	0	50	DHAA	
Cc1cncc(CCc2nc(-c3ccccn3)nn2C2CCC2)c1	1875335924	MCHPSLPKXYNDGT-UHFFFAOYSA-N	319.412	3.554	0	50	DHAA	
C(=C/c1ccc(OC[C@@H]2C[N@]2CC2CC2)cc1)\c1ccncc1	1875382346	YNKBXSARWRXDRD-ZMMOYELXSA-N	306.409	3.725	0	50	DHAA	
Cc1ccc(Cl)cc1N(C)C(=O)[C@H](C)c1cncc(F)c1	2325804427	NFWQQMCWOGMJCP-LLVKDONJSA-N	306.768	3.949	0	50	DHAA	
Cc1ccc(O)c([C@H](CC(=O)N2CCCC2)c2ccccc2)c1	215906	OFWXPUJUKXZUFW-QGZVFWFLSA-N	309.409	3.845	0	50	DHAA	
O=C(Cc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F	2083826	MJCFQMPPJQRIKT-UHFFFAOYSA-N	301.214	3.563	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)NCCC2=CCCCC2)c(C)c1	2835812	SUEYUSHHYNJFTR-UHFFFAOYSA-N	307.459	3.781	0	50	DHAA	
O=C(NCc1ccc(F)cc1)c1cc(-c2ccc(F)cc2)on1	3907611	NSWIBNCIXIXABM-UHFFFAOYSA-N	314.291	3.550	0	50	DHAA	
COC(=O)c1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)cc1	4611001	PWVUKRGYIDIVAO-UHFFFAOYSA-N	314.381	3.595	0	50	DHAA	
O=[S@](N1CCc2ccccc2C1)C12CC3CC(CC(C3)C1)C2	4820694	USGKYSYZMCJYHV-BOXYLKIUSA-N	315.482	3.677	0	50	DHAA	
Cc1cc(N2CCCC2)n2ncc(-c3ccccc3Cl)c2n1	5267087	OJIKZAZAAZLNQR-UHFFFAOYSA-N	312.804	3.958	0	50	DHAA	
O=C(O)C[C@@H](c1ccccc1Cl)N1Cc2ccccc2C1=O	5776508	AZQHEZREKZAMPQ-HNNXBMFYSA-N	315.756	3.512	0	50	DHAA	
COc1ccc(OC)c(NC(=O)c2cc(C)nc3ccccc23)c1	8491243	VXGPSWYMSLVSPT-UHFFFAOYSA-N	322.364	3.813	0	50	DHAA	
C[C@@H](CCCC(C)(C)O)NC1CCN(c2ccc(F)cc2)CC1	20855228	IVENCIQHXQGCRS-HNNXBMFYSA-N	322.468	3.714	0	50	DHAA	
CC(C)c1nc2ccc(NS(=O)(=O)c3cccs3)cc2[nH]1	40287383	CMFWHSCAHMTOMY-UHFFFAOYSA-N	321.427	3.549	0	50	DHAA	
C[C@@H](c1ccon1)N(C)C(=O)CCCc1ccc(Cl)cc1	72476366	YATYFXHKEAZUEA-LBPRGKRZSA-N	306.793	3.870	0	50	DHAA	
Cc1ncc(C(=O)N2CCCC[C@H]2CCc2ccccc2)c(C)n1	91724767	YMYBIMYXLZBRMH-SFHVURJKSA-N	323.440	3.721	0	50	DHAA	
Cc1c(-c2ccccc2)n[nH]c1C(=O)N1CCC[C@H]1c1ccco1	97522773	BTJNQJCQLDPMEU-HNNXBMFYSA-N	321.380	3.955	0	50	DHAA	
CCN1CCCC[C@@H]1C(=O)NCc1cccc(-c2ccccc2)c1	97660346	XFUGBCSXSXBGSI-HXUWFJFHSA-N	322.452	3.844	0	50	DHAA	
O[C@](CCN1CCCCC1)(c1ccccc1)[C@H]1C[C@H]2C=C[C@H]1C2	100014950	YSXKPIUOCJLQIE-JYAXBFRTSA-N	311.469	3.962	0	50	DHAA	world
CC1=NN(c2nc(-c3cccc(Cl)c3)cs2)C(=O)[C@H]1C	106942303	QRWNFVNFLWCUFZ-QMMMGPOBSA-N	305.790	3.822	0	50	DHAA	
CC(C)c1csc([C@@H]2CCCN(Cc3ccnc(N)c3)C2)n1	193359181	AAKFCLTVSNKYTB-CQSZACIVSA-N	316.474	3.623	0	50	DHAA	
CC(=O)c1cc(CN(C)[C@@H](C)Cc2cc(C)ccn2)cs1	216352117	JUUQKSSCMWWZEM-ZDUSSCGKSA-N	302.443	3.717	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)CCc1ccccc1Cl	222728439	XXEWNNMIKSIVBV-OAHLLOKOSA-N	309.837	3.690	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N(C)CCCO)c(F)c2)cc1C	225675483	YABGLGXZGNVIOI-UHFFFAOYSA-N	315.388	3.564	0	50	DHAA	
C[C@]12C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1	239309354	HKAXBQPMEDMGQT-FGTCXIJOSA-N	303.361	3.541	0	50	DHAA	
CNc1nc(CN2CCCC[C@H]2CCc2ccccn2)cs1	244898966	ZESDRMQACXJHBY-INIZCTEOSA-N	316.474	3.567	0	50	DHAA	
CC(C)(C)c1cnc(CNc2cccc3c2OCC[C@@H]3O)s1	253427426	MKIZGDNTCTWYTQ-ZDUSSCGKSA-N	318.442	3.869	0	50	DHAA	
CCCn1nc(C)c(CNc2ccc3c(O)ccnc3c2)c1C	253428555	KEYWWYLEKGRATC-UHFFFAOYSA-N	310.401	3.776	0	50	DHAA	
O=S(=O)(Nc1ccc(OC(F)(F)F)cc1)C1=CCCCC1	253430036	VKIBFWFAYBSZDS-UHFFFAOYSA-N	321.320	3.785	0	50	DHAA	
CCc1ccc([C@H]2CCCN(C(=O)c3ccc(C(C)=O)[nH]3)C2)cc1	331525637	FOMAFTDEGVEABJ-KRWDZBQOSA-N	324.424	3.800	0	50	DHAA	
CC(C)(C(=O)N1CCC(C(=O)c2ccccc2)CC1)C1CCC1	408519376	LTAPVHODUNCTKZ-UHFFFAOYSA-N	313.441	3.934	0	50	DHAA	
CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1	642379693	KWLLCXZCWYTPQJ-UHFFFAOYSA-N	305.381	3.631	0	50	DHAA	
Cc1c(C(=O)N2CC[C@H]2C(F)(F)F)cccc1-c1ccccn1	647753851	WVUYURXWYRJUIT-HNNXBMFYSA-N	320.314	3.834	0	50	DHAA	
CCC1CCC(N(C)C(=O)N[C@H](C2CCOCC2)C2CC2)CC1	651245693	XESPISUPQYYQLN-UYJHFMRCSA-N	322.493	3.802	0	50	DHAA	
CCCC1CCC(CN[C@@H]2CCOC3(CC(C(=O)O)C3)C2)CC1	1119550705	WQVHRPNHCLVRBT-YMVOSSCXSA-N	323.477	3.595	0	50	DHAA	
Cc1cc(C(=O)N(Cc2ccccc2)[C@@H](C)C(C)C)c(O)cn1	1506414621	GXAKPWNOMYJWHI-HNNXBMFYSA-N	312.413	3.783	0	50	DHAA	
c1cncc(CN(Cc2cncn2C2CCCCC2)C2CC2)c1	1506416720	DWPMUADZNUCSII-UHFFFAOYSA-N	310.445	3.948	0	50	DHAA	
O=C(O)c1ccc([C@@H]2CCCN2Cc2ccncc2Cl)s1	2325790300	CMIWWCCQRSOXJF-LBPRGKRZSA-N	322.817	3.832	0	50	DHAA	
Cc1nc(O)cc(NCc2ccc(Cc3ccccc3)cc2)n1	2325821173	NMSSEFVMMDFYOA-UHFFFAOYSA-N	305.381	3.694	0	50	DHAA	
O=C(NCC[C@@H]1CCc2ccccc21)c1cnc2c(c1)CCCC2	2325863981	BVZUTVQFYVALFD-INIZCTEOSA-N	320.436	3.810	0	50	DHAA	
FC(F)(F)c1cc(-c2ccccc2)nc(NC[C@@H]2CCCO2)n1	213188	BIXFAKJKVRUCNU-LBPRGKRZSA-N	323.318	3.753	0	50	DHAA	
CC1=NN(C(=S)c2ccccc2)[C@](C)(O)[C@@H]1Cc1ccccc1	432597	AGLUYOLFYBCAIL-IEBWSBKVSA-N	324.449	3.621	0	50	DHAA	
CCCc1cc(=O)oc2c(C)c(O[C@@H]3CCCCC3=O)ccc12	454776	HRCXBPPNKDISCK-QGZVFWFLSA-N	314.381	3.944	0	50	DHAA	biogenic
c1ccc(-c2nc3sc4c(c3c3nncn23)CCCC4)cc1	552294	YYELOAQKPGYMJQ-UHFFFAOYSA-N	306.394	3.885	0	50	DHAA	
OCCN[C@H]1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21	1820906	RXIUMAOXORBRCY-IBGZPJMESA-N	306.409	3.794	0	50	DHAA	in-vitro
C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1	12383938	BMOFKTDBQRITMO-LBPRGKRZSA-N	318.804	3.770	0	50	DHAA	
CCCCc1ccc(C(=O)NC2CCN(CCC)CC2)cc1	16603250	IVYGHLIDYBYMDM-UHFFFAOYSA-N	302.462	3.633	0	50	DHAA	
CCN1CCN(CCCCOc2ccc(C(C)C)c(C)c2)CC1	20390289	MFGUWRHEOCCGTH-UHFFFAOYSA-N	318.505	3.915	0	50	DHAA	
CCc1nc2ccccc2n1C[C@@H](O)COc1cc(C)cc(C)c1	31903626	AHAMLUYPIXUYLT-MRXNPFEDSA-N	324.424	3.655	0	50	DHAA	
Cc1cccc(C[C@@H](C)n2cnc3cc(Cl)ccc3c2=O)n1	32558394	MVQHDDMAZPPRNZ-GFCCVEGCSA-N	313.788	3.557	0	50	DHAA	
Cc1ccc([C@H]2CC(=O)Nc3c2ncn3-c2ccccc2)cc1C	65364738	VILDJIQFXOBYMV-QGZVFWFLSA-N	317.392	3.963	0	50	DHAA	
CC(=O)Nc1cccc(-c2ccccc2OCCn2ccnc2)c1	65535625	NGPOKLHSSBYXOU-UHFFFAOYSA-N	321.380	3.588	0	50	DHAA	
CCC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCN(C)C1	71766992	HHSVHCQGHUDCDI-IBGZPJMESA-N	307.437	3.904	0	50	DHAA	
CN(C)Cc1ccc([C@H]2CCCCN2CCc2ccccn2)cc1	72169164	PQFIXXFZSGOYCZ-OAQYLSRUSA-N	323.484	3.913	0	50	DHAA	
Cc1ccnc(Oc2cccc(C(=O)N3CCCC[C@H]3C)c2)n1	72437730	XKCCLMHSWQBUOW-CQSZACIVSA-N	311.385	3.592	0	50	DHAA	
CC[C@H](c1nc(C)no1)n1ccnc1-c1ccccc1SC	77521569	UVLMZMMZONPABV-CYBMUJFWSA-N	314.414	3.963	0	50	DHAA	
CCO[C@@H]1C[C@@H](NC(=O)c2ccc(-n3cccc3)cc2)C12CCC2	170638831	JUGCMNMHORZNMY-QZTJIDSGSA-N	324.424	3.555	0	50	DHAA	
CCOc1cccc2cc([C@H](C)N[C@H](C)c3nccn3C)oc12	182235581	YHOOTHHRGYHKJM-QWHCGFSZSA-N	313.401	3.977	0	50	DHAA	
C[C@H]1OCCC[C@H]1C(=O)Nc1cnccc1-c1cccc(F)c1	189180732	DCIPGPODAJKYEO-IUODEOHRSA-N	314.360	3.641	0	50	DHAA	
C[C@H](Nc1cccc(C(=O)N(C)c2ccccc2)c1)[C@H]1CCOC1	192699265	RQFZZPGSOQFQEH-RDJZCZTQSA-N	324.424	3.800	0	50	DHAA	
CCN(C(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H](C)c1cccc(O)c1	225385394	WCDASGWANSHGFG-GZIXRCOHSA-N	318.486	3.838	0	50	DHAA	
O=C1[C@@H]2CC=C(Cl)C[C@H]2[C@@H]2c3[nH]c4ccccc4c3CCN12	229822485	CQKQDDPDUJFJHB-CKEIUWERSA-N	312.800	3.756	0	50	DHAA	biogenic
CCCCc1noc(CN(CC)Cc2ccc3[nH]ccc3c2)n1	241644562	PRTLROPUZAKSMA-UHFFFAOYSA-N	312.417	3.916	0	50	DHAA	
O=C(Nc1cnn(CC(F)F)c1)c1ccc(C2CCC2)cc1	252494676	OBOORNAPQMLQAT-UHFFFAOYSA-N	305.328	3.668	0	50	DHAA	
FC(F)(F)c1cnc(N2CCO[C@@H](c3cccs3)C2)s1	276851744	XUCVABAVWGXAMQ-MRVPVSSYSA-N	320.361	3.801	0	50	DHAA	
Cn1nccc1-c1ccc(F)cc1OCc1ncc(C2CC2)o1	279948893	YKKPJPKPUKFVKF-UHFFFAOYSA-N	313.332	3.671	0	50	DHAA	
O=C(NCC1(c2ccc(F)cc2F)CC1)c1occ2c1CCC2	354495301	KKSLVWAZPVKQJI-UHFFFAOYSA-N	317.335	3.508	0	50	DHAA	
CCC[C@H]1CCCN1C(=O)c1ccc(-c2cc(N)ccn2)cc1	426359993	UPGFXDLMLVOWIR-KRWDZBQOSA-N	309.413	3.736	0	50	DHAA	
O=C(c1ccc(-c2ccc(F)c3cccnc23)nc1)N1CCCC1	426652015	QRLMICVKDNCBPI-UHFFFAOYSA-N	321.355	3.672	0	50	DHAA	
c1cncc([C@H]2CCCN2Cc2ccc(-c3cc[nH]n3)s2)c1	829070328	RXFHYRSYUUMAGB-MRXNPFEDSA-N	310.426	3.870	0	50	DHAA	
Cc1onc(-c2cccc(F)c2)c1C(=O)NC1CCCCC1	905023430	JFDJJGGTGVONLE-UHFFFAOYSA-N	302.349	3.852	0	50	DHAA	
CCOc1cccc(NC(=O)N2CC[C@@H]2c2ccc(F)cc2)n1	930858258	KAMRZXUHPFAWNM-CQSZACIVSA-N	315.348	3.598	0	50	DHAA	
Cc1cc2cc(NC(=O)CC[C@H]3CCCCN3C)ccc2o1	952860052	AYOZUCKDSZZBRO-MRXNPFEDSA-N	300.402	3.944	0	50	DHAA	
CC[C@H](c1ccccc1)N1CCC[C@@H](CN=S(C)(C)=O)C1	952994140	VLSUNPHSEASGTC-DOTOQJQBSA-N	308.491	3.577	0	50	DHAA	
CCc1sc(C(=O)N2CCc3cc(O)ccc3C2)cc1C	1648197791	BSNOZDXRLKLVGK-UHFFFAOYSA-N	301.411	3.523	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)Nc1ccc(F)c(F)c1)C2	1704342030	CKOJDEQDEHNIKG-WBVHZDCISA-N	324.371	3.778	0	50	DHAA	
COc1ccc(OC)c(NC(=O)Sc2ccc(O)cc2)c1	397859	VZDYYUOWEDENIP-UHFFFAOYSA-N	305.355	3.734	0	50	DHAA	
CCOc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)cc1	402595	HQWAGRYUOWXNNF-UHFFFAOYSA-N	300.354	3.528	0	50	DHAA	
CC[C@H](Oc1ccccc1)C(=O)NCc1ccccc1Cl	471653	HQJYHFPWUJGKIY-INIZCTEOSA-N	303.789	3.814	0	50	DHAA	
CC[C@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	3149467	JMDRSUYRUDUONP-HOCLYGCPSA-N	324.376	3.792	0	50	DHAA	
Cc1nc(C)c(C(=O)Nc2ccc(Br)cc2)s1	3900822	VJQRXVQCMLEKJS-UHFFFAOYSA-N	311.204	3.775	0	50	DHAA	
CCOC(=O)[C@@H](CC)Oc1ccc(Br)cc1Cl	6603643	WNSSBPHCVOXZPZ-SNVBAGLBSA-N	321.598	3.823	0	50	DHAA	
O=C1C[C@H](c2ccco2)Cc2nc(Nc3ccccc3)ncc21	10156563	JKBFFEYNOYPCAH-GFCCVEGCSA-N	305.337	3.726	0	50	DHAA	
CCOc1ccccc1CCCNC(=O)c1ccccc1F	13648134	IABSFYOGNKOMJW-UHFFFAOYSA-N	301.361	3.587	0	50	DHAA	
COc1cccc(NC(=O)CSc2cccc3cccnc23)c1	16156225	CQSUFWWJDIRKGX-UHFFFAOYSA-N	324.405	3.974	0	50	DHAA	
Cc1cccc(CN2CCN(Cc3cccc(Cl)c3)CC2)c1	19361439	KINHOHXDDYBHSP-UHFFFAOYSA-N	314.860	3.966	0	50	DHAA	
CCc1cc(OCCCCN2CCN(CC)CC2)ccc1Cl	20406321	FIXBMCBLHZWPMJ-UHFFFAOYSA-N	324.896	3.699	0	50	DHAA	
COc1cccc(C2=NCC(=S)Nc3ccc(Cl)cc32)c1	39241473	UVHCNIVVAKYVDP-UHFFFAOYSA-N	316.813	3.939	0	50	DHAA	
C=Cc1cccc([C@H]2c3nc[nH]c3CCN2Cc2cccnc2)c1	71749036	QVTRQDRLBQFZDT-FQEVSTJZSA-N	316.408	3.595	0	50	DHAA	
Nc1ncccc1CN1CCC[C@H]1c1nc2ccccc2s1	77517037	DWQWLLRNLYGVAN-AWEZNQCLSA-N	310.426	3.611	0	50	DHAA	
CN(C(=O)CN1CCC[C@@](C)(c2ccccc2)C1)c1ccccc1	91474900	ZLFGWDIVPSGOOL-OAQYLSRUSA-N	322.452	3.703	0	50	DHAA	
CC(C)(O)[C@H](F)CN(Cc1ccccc1)Cc1ccccc1	149594496	XGKNZPOYMFGAHD-GOSISDBHSA-N	301.405	3.798	0	50	DHAA	
Cc1ccc(N(C)C(=O)CC2CC2)cc1N(C)C(=O)CC1CC1	156972589	RGFSGRYPHGFGGD-UHFFFAOYSA-N	314.429	3.521	0	50	DHAA	
Cc1nc2c(s1)[C@@H](N(C)C(=O)NC(C1CC1)C1CC1)CCC2	169984474	XDVOJELBUDOEAA-AWEZNQCLSA-N	319.474	3.659	0	50	DHAA	
CC(C)c1c(NCc2nc(C3CC3)no2)cnn1-c1ccccc1	192759817	FYODQBOOBBDIPA-UHFFFAOYSA-N	323.400	3.868	0	50	DHAA	
CSc1nc(C(=O)N2CCCC[C@@H]2c2cc(C)on2)cs1	223749257	OXOGESXRZHBUCX-GFCCVEGCSA-N	323.443	3.529	0	50	DHAA	
CC[C@H](CNC(=O)c1ccc(OC)cc1)c1ccc(F)cc1	227154697	QGFRPKYLSHAEKJ-CYBMUJFWSA-N	301.361	3.758	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)Nc1nnc(C2CC2)s1	229806592	QEVAXGFWJIEUGD-WXHSDQCUSA-N	322.478	3.998	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]21	229923287	HWKMTFPOJYQIGK-DTTOXWODSA-N	307.393	3.561	0	50	DHAA	
CC[C@@H](C)C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1	241701754	QKXKILVILGWXRU-LLVKDONJSA-N	301.415	3.603	0	50	DHAA	
CCCN1C[C@@H]2CC[C@H]1CN(C(=O)c1cccc(Cl)c1C)C2	248172634	XFHWLSQLIBBINR-GJZGRUSLSA-N	320.864	3.595	0	50	DHAA	
Cc1cn2c(n1)CC[C@H](NCCCc1c(F)cccc1Cl)C2	253419702	BGPSUCGZIRDMGI-ZDUSSCGKSA-N	321.827	3.521	0	50	DHAA	
CCn1ccnc1[C@H]1OCCC[C@@H]1N[C@@H](C)CCC=C(C)C	275683276	WMQJYFJUUJACOK-ULQDDVLXSA-N	305.466	3.848	0	50	DHAA	
CC(C)C(=O)N1CCCC[C@H]1c1nnc(-c2ccccc2F)o1	328612347	OLRUZSKUZSDLGG-AWEZNQCLSA-N	317.364	3.585	0	50	DHAA	
Cc1noc(C)c1NC(=O)N1CCC[C@@H]1c1ccc(F)cc1F	454636979	CJURTGOSBOETIN-CQSZACIVSA-N	321.327	3.939	0	50	DHAA	
CC/C=C(/CN1CCC(OCCOC)CC1)c1ccccc1	670450462	HYFNXGRDHBDPBU-WSVATBPTSA-N	303.446	3.607	0	50	DHAA	
O=C(N[C@H]1CCCOCC1)N[C@@H]1C[C@H]1c1ccc2ccccc2c1	684798744	NFMVWXGFDIOBGW-GBESFXJTSA-N	324.424	3.564	0	50	DHAA	
Cc1nc(Cn2cc3c(n2)C(=O)CCC3)sc1C(C)(C)C	902763530	GJYHQANJKSJLHW-UHFFFAOYSA-N	303.431	3.513	0	50	DHAA	
CC(=O)N1CCC[C@H]1c1noc(-c2ccc(CC(C)C)s2)n1	904133383	NWZORBSMUUMKJI-ZDUSSCGKSA-N	319.430	3.680	0	50	DHAA	
C[C@@H]1CCN(C(=O)Nc2ccc(-c3ccco3)cc2F)CCO1	931121776	FMXZDIVSRCWAGQ-GFCCVEGCSA-N	318.348	3.728	0	50	DHAA	
CCCC[C@H]1CN(C(=O)NCc2cccs2)C[C@@H](C2CC2)O1	1616084739	PKIAAQLDYQKMBR-HOCLYGCPSA-N	322.474	3.627	0	50	DHAA	
Cc1ccc(-c2nccn2CC[C@@H]2CCCOC2)c(F)c1F	1857670810	CRGPXTWZDVFNOH-ZDUSSCGKSA-N	306.356	3.953	0	50	DHAA	
Clc1ccc(OC[C@H]2C[N@@]2C2CCC2)cc1N1CCCC1	1875380686	WIPMYNUOFBDKFB-VLIAUNLRSA-N	306.837	3.556	0	50	DHAA	
Cc1cccc2c(N3CC[C@@](N)(c4ccccc4)C3)ccnc12	2325856118	BJPOJTNEGYJNMB-FQEVSTJZSA-N	303.409	3.608	0	50	DHAA	
COc1ccc(OC(=O)COc2c(C)ccc(C)c2C)cc1	148537	CELJECWKXHGPBQ-UHFFFAOYSA-N	300.354	3.605	0	50	DHAA	
O=S(=O)(Nc1cc(Cl)ccc1Cl)c1ccc(F)cc1	246290	CSTYDWJZXIKUDB-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
Cc1cccc(NC(=S)N2CCN(c3ccccc3)CC2)c1	300326	HNDVHEHIAOOUOD-UHFFFAOYSA-N	311.454	3.514	0	50	DHAA	
COc1ccc(C=O)cc1COc1c(F)c(F)cc(F)c1F	373349	SOOBMJKCWOLEOI-UHFFFAOYSA-N	314.234	3.643	0	50	DHAA	
Cc1cc(-c2ccccc2)c2c(=O)n(-c3ccccc3)[nH]c2n1	450127	SAWWNUZFWJQRKX-UHFFFAOYSA-N	301.349	3.689	0	50	DHAA	
CC(C)(C)c1ccc(OCCn2c(CO)nc3ccccc32)cc1	615458	IUNABVQLAQKLTL-UHFFFAOYSA-N	324.424	3.905	0	50	DHAA	
CCOC(=O)C(CC(=O)O)=C(c1ccccc1)c1ccccc1	1747130	DLPKPLGMFNWETI-UHFFFAOYSA-N	310.349	3.526	0	50	DHAA	in-vitro
Cc1cc(O[C@@H](C)C(=O)Nc2ccncc2)cc(C)c1Cl	2764544	QDUZFUVVDJRFHY-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)Nc1nccs1	4749066	KLOWYDSLFSRCIU-QMMMGPOBSA-N	316.304	3.568	0	50	DHAA	
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1Br	6030352	JZRWXNBIQCMXSU-QMMMGPOBSA-N	309.159	3.799	0	50	DHAA	
Cn1ncc(Cl)c1C(=O)Nc1ccccc1-c1ccccc1	6730945	CNJKBDXGETUTPA-UHFFFAOYSA-N	311.772	3.993	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(C(=O)Nc2ccc(Br)cc2)C1	13119532	CRZIGQCEMAYOOD-PHIMTYICSA-N	311.223	3.959	0	50	DHAA	
S=c1[nH]c(-c2ccccc2)cn1Cc1ccc2c(c1)OCO2	23550046	VVZWBEFKYCALQX-UHFFFAOYSA-N	310.378	3.990	0	50	DHAA	
O=C(Nc1ccccc1-c1ccccc1)N1[C@H]2CC[C@@H]1CCNC2	65398666	SLJASDQFHDMVAW-SJORKVTESA-N	321.424	3.712	0	50	DHAA	
Cc1noc(C)c1CN(C)C(=O)[C@]1(c2cccs2)CC1(C)C	67934042	IOWMKMIMFKZZNY-QGZVFWFLSA-N	318.442	3.679	0	50	DHAA	
CCOc1ccc(-c2nccn2[C@H](C)c2csc(C)n2)cn1	71721406	PPXYQYHJBVNIBI-LLVKDONJSA-N	314.414	3.718	0	50	DHAA	
CCC[C@@H]1CN(Cc2ccccc2C(F)(F)F)C[C@H]1N(C)C	82107237	JYJYCEOCYSQAJY-GDBMZVCRSA-N	314.395	3.868	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)NCc3cncn3C3CC3)oc2c1	91381534	AGIXPQNNCCWCNU-UHFFFAOYSA-N	309.369	3.511	0	50	DHAA	
Cc1nc(C)c(C(=O)N2CCC3(C=Cc4ccccc43)CC2)s1	97323888	XGXWHASLPRUAAA-UHFFFAOYSA-N	324.449	3.961	0	50	DHAA	
CN(C)N1C(=O)[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc21	101358246	JBTVMRUXIHFCDY-HNNXBMFYSA-N	321.207	3.949	0	50	DHAA	
Cc1cccc([C@H]2CCCN2C(=O)[C@H](C)c2c(C)n[nH]c2C)c1	131364780	OSOGJMWCFYWIMB-CXAGYDPISA-N	311.429	3.802	0	50	DHAA	
COc1cc(F)c(CN(C)Cc2cc(C(C)C)no2)cc1OC	215089394	ZNOCCNTXXBWMFP-UHFFFAOYSA-N	322.380	3.586	0	50	DHAA	
CN(CCCn1cccn1)Cc1ccc([C@H]2CCCCO2)s1	215922159	JPVOANWUGQUGAN-MRXNPFEDSA-N	319.474	3.708	0	50	DHAA	
COC(=O)C1(c2ccc3cc(Br)ccc3c2)CC1	219556448	MPZQSNMKWHPOBY-UHFFFAOYSA-N	305.171	3.807	0	50	DHAA	
O=C(NCCCc1ccccn1)c1ccc(-c2ccco2)cc1	222436112	MFERVHJFMNEZJU-UHFFFAOYSA-N	306.365	3.704	0	50	DHAA	
CC[C@H](OC1CCCC1)C(=O)Nc1cccc([C@H](C)C(=O)O)c1	263362380	YTRJTIRHPMAFNZ-LRDDRELGSA-N	319.401	3.551	0	50	DHAA	
CCc1cccnc1C(=O)Nc1c(F)cccc1N1CCCC1	270866432	ARXDNAGMMAZVSR-UHFFFAOYSA-N	313.376	3.636	0	50	DHAA	
Cc1ccncc1CN1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1	277857086	UAEXINPTWVPOJU-LBPRGKRZSA-N	324.350	3.512	0	50	DHAA	
CC(C)[C@H](NCc1cccc(O)c1Cl)c1nc(C2CC2)no1	293472348	FCWJNALAQDYXAR-AWEZNQCLSA-N	321.808	3.793	0	50	DHAA	
CCOc1cc(C(=O)N2[C@H]3C=C(c4ccccc4)C[C@H]2CC3)on1	296043218	FIVIGXDOUDMAKK-HZPDHXFCSA-N	324.380	3.534	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(C)c(OC)c(C)c1)c1ccc(C)cn1	299781229	QWAKBABWDKCGBZ-MRXNPFEDSA-N	312.413	3.897	0	50	DHAA	
COc1cc([C@@H](C)NC2CC(c3ccccc3F)C2)ccn1	348753238	IGMXIDFYNXYWGT-LRVUVFPRSA-N	300.377	3.826	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)N[C@H]2CCC[C@H]2CCC(C)C)CC1	679969960	VRICRVMXRGCHKK-BBWFWOEESA-N	310.482	3.802	0	50	DHAA	
Fc1ccccc1CCCNC1CCN(Cc2ccco2)CC1	826626669	HEAFDYQLJAOPGX-UHFFFAOYSA-N	316.420	3.606	0	50	DHAA	
CS[C@H](C)C(=O)N(Cc1ccccc1)Cc1scnc1C	1506429843	VVCDYTDUMJKWBH-CYBMUJFWSA-N	320.483	3.732	0	50	DHAA	
Cc1cccnc1C(=O)N1C[C@H](C(C)C)O[C@H](c2ccccc2)C1	1529101654	JOQOGEXFZQPNDJ-MSOLQXFVSA-N	324.424	3.628	0	50	DHAA	
FC(F)c1cc(N2CCC(Cc3cccnc3)CC2)ccn1	1775991131	QAZNMQWONKZUCS-UHFFFAOYSA-N	303.356	3.873	0	50	DHAA	
O=C(c1cc2c(F)c(F)ccc2[nH]1)N1CC=C(c2ccccc2)C1	1875258256	WMTQGWXYHFWBNN-UHFFFAOYSA-N	324.330	3.986	0	50	DHAA	
C=CC(=O)N(Cc1cccc(CC)c1)[C@H]1CCOC2(CCC2)C1	1875382453	BQQPDKKLHKNHGG-SFHVURJKSA-N	313.441	3.865	0	50	DHAA	
Cc1ncsc1-c1ccc(CN2CCn3c(cnc3C)C2)cc1	2325775306	UQPOOAKMJWCLGM-UHFFFAOYSA-N	324.453	3.639	0	50	DHAA	
O=C(O)[C@H]1CCC2(CCC2)N(Cc2cc3ncccc3s2)C1	2325798312	JGNWGZKPFNGAGK-LBPRGKRZSA-N	316.426	3.516	0	50	DHAA	
CC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1	134021	QGQIZTUSZYYDLU-UHFFFAOYSA-N	318.170	3.904	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccn1	291552	NGAPECQPIAXRPG-SECBINFHSA-N	311.168	3.794	0	50	DHAA	
CCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2	355705	JYMJLGXCUUYBTM-UHFFFAOYSA-N	307.415	3.542	0	50	DHAA	
COc1cccc(-c2noc(-c3cc4ccccc4oc3=O)n2)c1	386267	IXQVZFBJFFNKRT-UHFFFAOYSA-N	320.304	3.519	0	50	DHAA	
CCc1cccc(C)c1NS(=O)(=O)c1cc(C)ccc1OC	583229	DYIORRUHHCUFPX-UHFFFAOYSA-N	319.426	3.675	0	50	DHAA	
COc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O	1076527	KJJPGFFRWPPXFZ-UHFFFAOYSA-N	318.332	3.654	0	50	DHAA	aggregator
O=C(CN1CCCCCC1)Nc1nc(-c2ccccc2)cs1	4182068	WLTHJQWYGOIHDC-UHFFFAOYSA-N	315.442	3.625	0	50	DHAA	
COc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1OC	4856709	CZHFJKXLWZEOMB-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
CCc1nc2ccccc2n1C[C@@H](O)COc1ccc(C)c(C)c1	16903682	WEUAACGHUVSDCD-MRXNPFEDSA-N	324.424	3.655	0	50	DHAA	
O=C(Cn1ccc2ccccc21)Nc1nc2ccccc2s1	26106829	GLGMIOFIQONWOG-UHFFFAOYSA-N	307.378	3.890	0	50	DHAA	
O=c1[nH]c(Nc2ccccc2)nc2nccc(-c3cccs3)c12	36357296	YQHOGNMQLWKJIQ-UHFFFAOYSA-N	320.377	3.790	0	50	DHAA	
Cn1ccc2c(NC(=O)c3ccc4c(c3)OCCCO4)cccc21	61720379	IWFOBPVNLDMPIF-UHFFFAOYSA-N	322.364	3.592	0	50	DHAA	
CCN(Cc1ccc(F)cc1)C(=O)CCc1ccc(O)cc1	67965903	GVXLZGOCPYWOGD-UHFFFAOYSA-N	301.361	3.513	0	50	DHAA	
C[C@H](c1ccon1)N(C)C(=O)CCCc1ccc(Cl)cc1	72476367	YATYFXHKEAZUEA-GFCCVEGCSA-N	306.793	3.870	0	50	DHAA	
Cc1noc(C)c1CC(=O)N1CCCC[C@H]1c1cccc(F)c1	77504371	HDYMJHATDYRZGM-KRWDZBQOSA-N	316.376	3.727	0	50	DHAA	
CC(=O)c1cc(CN2CCC[C@](CO)(CC=C(C)C)C2)cs1	91907154	AGYAFDWIORPLQI-SFHVURJKSA-N	321.486	3.882	0	50	DHAA	
COc1ccccc1C1CCN(c2cc(C3CC3)ncn2)CC1	91951660	OXMOMKXQJNJDJS-UHFFFAOYSA-N	309.413	3.747	0	50	DHAA	
O=C(NCc1ccc(F)c(F)c1)Nc1ccnn1C1CCCC1	95503556	MBGWEEBPZHJCCV-UHFFFAOYSA-N	320.343	3.598	0	50	DHAA	
CCO[C@@H](C)c1ccc(-c2cc(C(=O)NC)ccc2OC)cc1	96140530	TZGDBHXMZYYZOW-ZDUSSCGKSA-N	313.397	3.819	0	50	DHAA	
CCc1nc2ccc(NC(=O)NCC[C@@H]3C[C@@H]4C=C[C@H]3C4)cc2[nH]1	97570817	DYNDRGGYRHRERA-HZSPNIEDSA-N	324.428	3.849	0	50	DHAA	
FC(F)(F)c1ccc([C@@H]2CN(Cc3ccncc3)CCO2)cc1	182620024	CQGJRNQLOIOJLE-INIZCTEOSA-N	322.330	3.674	0	50	DHAA	
C[C@H](c1cccnc1)N(C)Cc1ccc(CN2CCCC2)s1	216000793	VDEFCMHAZGEFRH-OAHLLOKOSA-N	315.486	3.932	0	50	DHAA	
COCCn1ccc2c(NC(=O)NCc3ccccc3)cccc21	263588145	PPRISHFHCOKIJQ-UHFFFAOYSA-N	323.396	3.609	0	50	DHAA	
CCc1cc(C(=O)N[C@H](C)c2nncn2C2CCCC2)cs1	299791757	FTHVWNFYIFGXRC-LLVKDONJSA-N	318.446	3.508	0	50	DHAA	
Cc1noc(C(C)(C)NC(=O)C[C@@H]2C[C@@H](C)CC(C)(C)C2)n1	408052882	MRBUAMHQBZAEFF-YPMHNXCESA-N	307.438	3.582	0	50	DHAA	
CC[C@@H](C)Cc1nc(Cc2cccnc2)n(-c2cccc(C)n2)n1	670466106	OQQYXBODPCNVLF-CQSZACIVSA-N	321.428	3.545	0	50	DHAA	
C[C@@H]1C[C@@H](CCNc2ccc(S(C)(=O)=O)cn2)CC(C)(C)C1	1163190648	CBKNSOKIYYZYBS-ZIAGYGMSSA-N	324.490	3.750	0	50	DHAA	
CO[C@H](C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)C1CCCC1	1448356979	SCTVFPKXTCKGQA-XIRDDKMYSA-N	321.848	3.907	0	50	DHAA	
O=C([C@H]1CC[C@H](O)CC1)N1CCCC[C@@H]1CCc1cccs1	1506425948	HPNYAIUTWHKQFN-BZUAXINKSA-N	321.486	3.613	0	50	DHAA	
O=C(c1cccnc1NC[C@H]1CC[C@@H]2CCC[C@@H]21)N1CCCC1	1857686611	DNMUCTBLJBHVEP-XHSDSOJGSA-N	313.445	3.556	0	50	DHAA	
Clc1ccc(OC[C@@H]2CC3CCN2CC3)c(-c2ccno2)c1	1857690538	MXULCLFCKNWQOY-AWEZNQCLSA-N	318.804	3.858	0	50	DHAA	
O=C1CCC[C@H](c2cccc(N[C@@H]3COC4(CCCC4)C3)c2)N1	1875313011	VSXTZWURERQSJF-DLBZAZTESA-N	314.429	3.541	0	50	DHAA	
C[C@H](N[C@@H](CO)Cc1ccc(F)cc1)c1cccc2cccnc12	2325773817	IPXWXZSZLOIVOT-KBXCAEBGSA-N	324.399	3.628	0	50	DHAA	
Cc1ccc(O)c(C(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)c1	183524	YBCZSNLHGOIOAV-MRXNPFEDSA-N	324.298	3.724	0	50	DHAA	
CCOc1ccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)cc1	302268	WGLYCVMVKHRSLS-FMIVXFBMSA-N	309.365	3.940	0	50	DHAA	
Clc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1	383163	SVYOYLBSGJATPA-UHFFFAOYSA-N	302.746	3.766	0	50	DHAA	
c1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1	517059	FUFUDQMKECPDLX-UHFFFAOYSA-N	304.393	3.950	0	50	DHAA	
Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)cc1	579120	DFPJZOLXNSMQPZ-UHFFFAOYSA-N	312.756	3.853	0	50	DHAA	
O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1	617766	IIRAFCFUUOPOQI-UHFFFAOYSA-N	310.184	3.753	0	50	DHAA	
Cc1ccccc1O[C@@H](C)C(=O)NCc1ccccc1Cl	1066735	WYCUKLVZEAZBCV-ZDUSSCGKSA-N	303.789	3.732	0	50	DHAA	
CCCCCC[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21	2097696	YKZYZRBKXDEHFI-JKSUJKDBSA-N	300.402	3.778	0	50	DHAA	biogenic
C[C@@H]1CCCC[C@H]1NC1CCN(CCc2ccccc2)CC1	2498492	SGQHRGPXIXKVER-YLJYHZDGSA-N	300.490	3.862	0	50	DHAA	
CCOC(=O)c1cc(C)n(Cc2cc(Cl)ccc2Cl)n1	2520654	JLVDJFPVQUBIKX-UHFFFAOYSA-N	313.184	3.723	0	50	DHAA	
Cc1ccccc1NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	2882353	PUJDWUAORIGEKR-UHFFFAOYSA-N	324.424	3.661	0	50	DHAA	
Cc1nc2c(-c3ccccc3)cnn2c(NC[C@@H]2CCCO2)c1C	5205773	JEVFWBOPSPQKSV-INIZCTEOSA-N	322.412	3.604	0	50	DHAA	
c1ccc2c(c1)ncn2CCOCCOc1ccc2c(c1)CCC2	13281910	PPTALOYWUSQXNZ-UHFFFAOYSA-N	322.408	3.621	0	50	DHAA	
CCC(CC)C(=O)Nc1ccccc1I	13325724	VLMRCQDFTIGEFH-UHFFFAOYSA-N	317.170	3.666	0	50	DHAA	
Fc1ccccc1N1CCN([C@H]2CCc3ccccc3C2)CC1	23283218	OZHRNZWCSBPWLW-SFHVURJKSA-N	310.416	3.505	0	50	DHAA	
Cc1ccc(-c2n[nH]c3c2CN(Cc2cnc(C)s2)CC3)cc1	23398095	YYAGQYFOZHKVMX-UHFFFAOYSA-N	324.453	3.708	0	50	DHAA	
CC(=O)c1cccc(Nc2nc(N(C)C)c3ccccc3n2)c1	41146968	NRPHQYBRLMGEBU-UHFFFAOYSA-N	306.369	3.642	0	50	DHAA	
OCCCn1cnc(-c2ccccc2)c1CCc1ccccc1	63834194	DVOKCHASXSXRKH-UHFFFAOYSA-N	306.409	3.718	0	50	DHAA	
Cc1nn(C)c(Cl)c1CN(C)Cc1cccc2cnccc12	65528484	PNQMQVSIGSUTRB-UHFFFAOYSA-N	314.820	3.562	0	50	DHAA	
C[C@@H](Cc1ccc2c(c1)OCO2)c1nccn1Cc1ccoc1	67771255	BHEPLXZPSIBLFC-ZDUSSCGKSA-N	310.353	3.599	0	50	DHAA	
Cc1ccsc1-c1cn(CCCc2nc3ccccc3[nH]2)nn1	67851086	BLDKWDHBBICCBG-UHFFFAOYSA-N	323.425	3.824	0	50	DHAA	
Cc1nccc(-c2cccc(-n3ccnc3-c3ccncc3)c2)n1	72146322	JWYQZGPDNRSWEG-UHFFFAOYSA-N	313.364	3.700	0	50	DHAA	
CN(C)C(=O)c1cccnc1-c1ccc(F)cc1C(F)(F)F	97527803	RGBYPDQLFMIDLP-UHFFFAOYSA-N	312.266	3.608	0	50	DHAA	
CCc1ccc(C2=C[C@H](c3cccc(C)c3)n3nnnc3N2)cc1	101216966	HITIHOOGUWFHEB-GOSISDBHSA-N	317.396	3.600	0	50	DHAA	
COc1ccc(-c2c(N)oc3ccc(Cl)cc3c2=O)cc1	101504538	JMFKAVBWAOETEV-UHFFFAOYSA-N	301.729	3.704	0	50	DHAA	
Cc1c(CN(Cc2cocn2)Cc2cocn2)oc2ccccc12	215698524	KHCZADVUISOZDG-UHFFFAOYSA-N	323.352	3.920	0	50	DHAA	
Cc1cc(CC(=O)N2CCCCC[C@H]2c2cccc(F)c2)on1	222508527	ZJBUIDVHNLVMQD-KRWDZBQOSA-N	316.376	3.809	0	50	DHAA	
N=C(NO)c1cccc(-c2ncc(C(F)(F)F)cc2Cl)c1	261494871	OHLNLWQGSRJODS-UHFFFAOYSA-N	315.682	3.725	0	50	DHAA	
C[C@H](OC1CCCCCC1)c1nc(Cc2cccnc2)no1	273761189	QCKSODKOANFXIR-ZDUSSCGKSA-N	301.390	3.856	0	50	DHAA	
C1=C(CN[C@H]2CCCOc3cc4c(cc32)CCCC4)COCC1	367904937	SJGVPBWAFOKETP-IBGZPJMESA-N	313.441	3.715	0	50	DHAA	
C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)c1cc2c(nc1O)CCCCC2	408197695	MGKFHOGDJYQGAA-LAQFHYBYSA-N	316.445	3.611	0	50	DHAA	
CN(Cc1cccc(C(F)(F)F)c1)C(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	952966329	IENFABHXIMNPNO-ZLDLUXBVSA-N	309.331	3.876	0	50	DHAA	
CCSc1ccccc1NC(=O)c1csc(CN(C)C)n1	952983743	WWPXEVFVMHRUQE-UHFFFAOYSA-N	321.471	3.569	0	50	DHAA	
O=C(NCc1nc2ccccc2o1)c1sccc1C(F)F	1141592068	XFVSJUATMYETMV-UHFFFAOYSA-N	308.309	3.757	0	50	DHAA	
O=C(O)c1cc2ccccc2n1Cc1ccncc1C(F)(F)F	1875375953	KICBDJMOQJNTON-UHFFFAOYSA-N	320.270	3.802	0	50	DHAA	
Cc1ccc(-c2nc(-c3nc(C)no3)c(N3CCCCC3)o2)cc1	2050025113	UIAKZQFDOGRJEK-UHFFFAOYSA-N	324.384	3.999	0	50	DHAA	
Cc1c(CNc2nccc(=N)[nH]2)sc2ccc(Cl)cc12	2325824745	OPDMEJACHFONKA-UHFFFAOYSA-N	304.806	3.678	0	50	DHAA	
O=S(=O)(Nc1nc2c(Cl)cccc2s1)c1ccccc1	183296	PAYHKXPTPCDBBT-UHFFFAOYSA-N	324.814	3.751	0	50	DHAA	
COC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCCCC2	355512	QQHQGHAGFGOOGR-UHFFFAOYSA-N	321.442	3.932	0	50	DHAA	
COc1ccc(NC(=O)Nc2ccc(C(C)=O)cc2)c(OC)c1	611015	LDWDDKQMEILLNY-UHFFFAOYSA-N	314.341	3.550	0	50	DHAA	
C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCc1ccco1	613995	HOFXGTPRNFDWSV-ZDUSSCGKSA-N	301.386	3.661	0	50	DHAA	
CC(C)CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1	3005606	SWLRJJTZOMIQSO-UHFFFAOYSA-N	324.424	3.644	0	50	DHAA	
Cc1noc(-c2ccc(-c3noc(-c4ccccc4)n3)cc2)n1	8600965	IEMXHCMFQLVXTO-UHFFFAOYSA-N	304.309	3.762	0	50	DHAA	
CC(=O)Nc1ccc(OC(=O)c2ccc(OC(C)C)cc2)cc1	12137946	PKESVTUJDQXCGQ-UHFFFAOYSA-N	313.353	3.651	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@@H]1CCCN(Cc2cccnc2)C1	12320313	CBPIDFGANMEGKQ-MRXNPFEDSA-N	314.816	3.830	0	50	DHAA	
C[C@@H]1CN(CCOc2ccc(Cl)c3ccccc23)C[C@@H](C)O1	20167436	XHZVFPHGPKCULO-ZIAGYGMSSA-N	319.832	3.981	0	50	DHAA	
Cc1ccc(-c2c[nH]c([C@H]3CC(=O)N(CC(C)C)C3)n2)c(C)c1	23153402	YLYMPSFQZKWLEX-HNNXBMFYSA-N	311.429	3.665	0	50	DHAA	
CCOc1ccccc1CN(Cc1cccc2nonc12)C1CC1	55154299	GMVNALAHVNAZOD-UHFFFAOYSA-N	323.396	3.786	0	50	DHAA	
CC(C)Oc1ccccc1-c1cccc(CN2CCOCC2)c1	67956073	ABMPKLZTDBILPB-UHFFFAOYSA-N	311.425	3.973	0	50	DHAA	
Cc1nc(CN2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)cs1	72145434	NKWJESYXMDREGO-HNNXBMFYSA-N	316.405	3.804	0	50	DHAA	
CCn1ccnc1[C@H]1CCCN(Cc2c(F)cccc2F)C1	91593174	ZHLJTZAHSWQAHI-ZDUSSCGKSA-N	305.372	3.561	0	50	DHAA	
CCn1c(CN2CCC[C@H]2c2c(C)noc2C)nc2ccccc21	97819652	IAMWJCAAVRMYFE-KRWDZBQOSA-N	324.428	3.998	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](Cc3ccc(Cl)cc3)C2=O)cc1	100559946	WHLNIWNLLGHNBJ-AWEZNQCLSA-N	313.784	3.771	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@H](Nc3ccc(C)c(C)c3)C2=O)c(C)c1	100936522	GIKKRTRCUMRSBP-KRWDZBQOSA-N	322.408	3.664	0	50	DHAA	
O=C(Nc1ccsc1)c1cncc(-c2ccc3c(c2)CCO3)c1	128465755	GLFYJOMHDSBJCZ-UHFFFAOYSA-N	322.389	3.997	0	50	DHAA	
Fc1cccc2ncnc(NCCOC3CCCCCC3)c12	170631081	RKRURJFCHLAORI-UHFFFAOYSA-N	303.381	3.920	0	50	DHAA	
Cc1cc(C)n(-c2cccc(CN(C)[C@H](C)c3ccon3)c2)n1	216134966	BRHSOEGOBWXTTB-OAHLLOKOSA-N	310.401	3.670	0	50	DHAA	
CN(Cc1coc(-c2ccccc2)n1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C	245339447	SXCQNQHUJDUUMR-BRWVUGGUSA-N	312.413	3.587	0	50	DHAA	
CC(C)(C)[C@@H]1CN(C(=O)c2cccc(C(N)=O)c2)c2ccccc21	278529581	YYQNLGGRQBRFBR-MRXNPFEDSA-N	322.408	3.576	0	50	DHAA	
O=C(c1ccnn1C(F)F)N1CCCC[C@@H]1c1ccc(F)cc1	611972873	OVXCBOLAFHKGAT-CYBMUJFWSA-N	323.318	3.785	0	50	DHAA	
C[C@@H]1C[C@H](c2cccnc2)N(C(=O)[C@@H]2C[C@]2(C)c2ccccc2)C1	879468645	XTEIPUCWEKHNSQ-MYKSZAICSA-N	320.436	3.969	0	50	DHAA	
c1ccc(CC[C@H](N[C@@H]2CCN(C3CC3)C2)c2cccnc2)cc1	902793984	PXGFYFKQGKQADV-CTNGQTDRSA-N	321.468	3.582	0	50	DHAA	
c1cc2ccc(-c3cncc(N[C@H]4CCCNC4)n3)cc2s1	2325856542	UOYCNLXFHZCYOX-AWEZNQCLSA-N	310.426	3.522	0	50	DHAA	
O=C(c1c(Cl)nc(Cl)c(Cl)c1Cl)n1ccnc1	54343	RKTYPSSUIWYGPB-UHFFFAOYSA-N	310.955	3.580	0	50	DHAA	
O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccccc1	102310	RDNUSPVWEHYKSQ-UHFFFAOYSA-N	323.417	3.755	0	50	DHAA	
O=c1oc2cc(OCc3ccccc3F)ccc2c2c1CCC2	115966	IMLBTJVORFSRQQ-UHFFFAOYSA-N	310.324	4.000	0	50	DHAA	
CC(C)NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12	3627991	WHCAKAIBYLXUJF-UHFFFAOYSA-N	306.365	3.542	0	50	DHAA	
CCOc1ccccc1CN1CCC(N2CCC(C)CC2)CC1	4746386	KGYKVQHWHOVTQK-UHFFFAOYSA-N	316.489	3.782	0	50	DHAA	
Cc1ccccc1C[C@]1(CO)CCCN(C2CCSCC2)C1	12021735	MPEPNKXVGNMTIM-LJQANCHMSA-N	319.514	3.508	0	50	DHAA	
CCOc1ccc(C[C@H]2C(=O)Nc3c(C)cccc32)cc1OC	15017416	ZFFCLYWKYURZBN-OAHLLOKOSA-N	311.381	3.681	0	50	DHAA	
C[C@H]1CN(C(=O)c2cc3c(s2)CCCCCC3)C[C@@H](C)O1	16604748	BJMOIPIDLJKIAG-BETUJISGSA-N	307.459	3.657	0	50	DHAA	
N=C1NC(=O)/C(=C\c2ccc(-c3cccc(Cl)c3)o2)S1	16671389	JUDQUEPWMOKMGQ-KPKJPENVSA-N	304.758	3.739	0	50	DHAA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O	18149145	WEBBMVXYAVNOEH-CHWSQXEVSA-N	319.788	3.584	0	50	DHAA	
O=c1c2c(sc3ccccc13)NCN(CCc1ccccc1)C2	19203163	XYDKCXQTDWLPCO-UHFFFAOYSA-N	322.433	3.689	0	50	DHAA	
Cc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1	19907245	QNWXAGVINFNQQO-UHFFFAOYSA-N	319.452	3.794	0	50	DHAA	
O=C(c1ccsc1)N1CCc2onc(-c3ccccc3)c2C1	20453424	NDBLCWMPYNAODR-UHFFFAOYSA-N	310.378	3.602	0	50	DHAA	
Cc1nn(-c2ccccc2)c(C)c1-c1ccnc(NC2CCC2)n1	48235892	UXXIOVDOUSJSJA-UHFFFAOYSA-N	319.412	3.911	0	50	DHAA	
CCCCOc1ccc2c(c1)NC(=O)C[C@@H]2c1ccncc1F	65372913	TVZGLLBLMZWUON-OAHLLOKOSA-N	314.360	3.874	0	50	DHAA	
c1ccc2c(c1)C[C@@H](Cc1ccc(NC3CCCC3)nn1)CO2	92078112	FPBRJFQQPBCPDC-AWEZNQCLSA-N	309.413	3.625	0	50	DHAA	
c1ccc2c(c1)oc1c(-c3cn(C[C@H]4CCCN4)nn3)cccc12	95362268	KHNPZNZDZNTANE-CYBMUJFWSA-N	318.380	3.597	0	50	DHAA	
COC(=O)c1cc(-c2ccc(C=O)cc2)cc(C(F)(F)F)c1	97756955	VJGPFFUADVPKBF-UHFFFAOYSA-N	308.255	3.972	0	50	DHAA	
CC1(C)[C@H]2CC[C@@]1(C=C(Br)Br)[C@@H](O)C2	101083349	HUAYCXOWHWKRMY-DKCNOQQISA-N	324.056	3.805	0	50	DHAA	
Cc1cccc([C@H]2CCCN2C(=O)[C@@H](C)c2c(C)n[nH]c2C)c1	131364345	OSOGJMWCFYWIMB-SUMWQHHRSA-N	311.429	3.802	0	50	DHAA	
Cc1c(NC(=O)N[C@H](C)[C@@H]2CCOC2)cccc1C(F)(F)F	135207729	YRUFRHMNIZEBAM-GHMZBOCLSA-N	316.323	3.560	0	50	DHAA	
N#CC1(c2cccnc2Cl)CCN(Cc2ccccc2)CC1	147516063	DIPWEMVHASFQGL-UHFFFAOYSA-N	311.816	3.792	0	50	DHAA	
Cc1oc(-c2ccsc2)nc1CSC[C@H](O)C(F)(F)F	170608253	JDHUMTUDNKUTGM-JTQLQIEISA-N	323.361	3.868	0	50	DHAA	
Cc1nscc1C(=O)Nc1cc(Cl)ccc1-n1cccn1	181805489	YPNOIKLKSIWNSC-UHFFFAOYSA-N	318.789	3.543	0	50	DHAA	
Cn1ccc2ccc(CN3CCCC[C@@H]3CCn3cccn3)cc21	215443786	YYUYPQVWNJTVSC-LJQANCHMSA-N	322.456	3.820	0	50	DHAA	
CC1=C(c2ccco2)CN(C(=O)c2cc(F)cc(F)c2)CC1	225762927	SXGNEEMTTBDYFC-UHFFFAOYSA-N	303.308	3.877	0	50	DHAA	
CC[C@@H](NC(=O)C(=O)N[C@H](CC)c1ccccc1)c1ccccc1	252571710	YLCGNMOITJLZJM-QZTJIDSGSA-N	324.424	3.521	0	50	DHAA	
COc1ccc(NC(=O)N2CC=C(C)CC2)cc1OC(C)C	274103143	YJEIDTCNAXXHGN-UHFFFAOYSA-N	304.390	3.666	0	50	DHAA	
Cc1cccnc1[C@@H]1CCC[C@H](Nc2ccc3nn[nH]c3c2)C1	329818087	FQNIGEAOMCBUDM-KGLIPLIRSA-N	307.401	3.800	0	50	DHAA	
CNc1ccc(Cl)cc1C(=O)N(C)[C@H](C)c1ccncc1	395004494	SHIZBJLLTUJCLA-LLVKDONJSA-N	303.793	3.610	0	50	DHAA	
C[C@H](c1cccc(-c2ncc(C(=O)O)s2)c1)N1CCCC1	534645412	RDAPHSQEYMTNOG-LLVKDONJSA-N	302.399	3.665	0	50	DHAA	
CC(C)(O)Cn1nc(-c2ccco2)nc1[C@@H]1C[C@H]1c1ccccc1	821508393	PVYKSKAQLGVLSU-LSDHHAIUSA-N	323.396	3.580	0	50	DHAA	
C[C@H](NC(=O)CCCn1cccc1)C12CC3CC(CC(C3)C1)C2	888104051	XLZKIDFPZPGZEP-CCLIWJKGSA-N	314.473	3.989	0	50	DHAA	
Cc1ccc(-c2noc([C@H](O)C3CCCCCCC3)n2)c(O)n1	904047012	ZJLSELQNJKWMSP-CQSZACIVSA-N	317.389	3.540	0	50	DHAA	
O=C(O)[C@@H]1CN(Cc2cc3ccccc3o2)C[C@H]1C1CCCC1	1614627497	LYVJNEWXXJGVJC-DLBZAZTESA-N	313.397	3.756	0	50	DHAA	
Cc1cccnc1N1CCC2(CC1)OCCc1ccsc12	1704307463	GHZBWHYOECHOGM-UHFFFAOYSA-N	300.427	3.520	0	50	DHAA	
Cn1ccc(C2CCN(CCCCc3ccccc3)CC2)cc1=O	1772811469	ULEXZXBFWFOMDX-UHFFFAOYSA-N	324.468	3.588	0	50	DHAA	
Cc1ccc(-c2noc([C@@H]3C[C@@H]4CCCCN4C3)n2)c(F)c1	1875274959	GVXYSDZVPOSOQJ-OLZOCXBDSA-N	301.365	3.526	0	50	DHAA	
Cc1[nH]c2ncnc(NCc3cccc(C(F)F)n3)c2c1C	1875310544	UBLGQTDDYQBILV-UHFFFAOYSA-N	303.316	3.519	0	50	DHAA	
COc1cc(C)c2cc(CN(C)Cc3c(C)noc3C)[nH]c2c1	2325779348	ZVEZVWGUMPBNQP-UHFFFAOYSA-N	313.401	3.722	0	50	DHAA	
O=C(O)[C@@H]1CN(Cc2ccc(C3CCC3)nc2)Cc2ccccc21	2325791827	AONPIBVETSWQHR-GOSISDBHSA-N	322.408	3.533	0	50	DHAA	
c1ccc(-c2noc(CNCc3cc4ccccc4o3)n2)cc1	2325843109	UUHMHRCPUHVKCS-UHFFFAOYSA-N	305.337	3.773	0	50	DHAA	
Cc1cc(CNC2=NCCN2Cc2ccccc2)ccc1Cl	2325863716	UQOZMJFOPPWTBG-UHFFFAOYSA-N	313.832	3.610	0	50	DHAA	
Cc1cccc2c(-c3cnc4c(N5CCCC5)nccn34)c[nH]c12	2356145050	YJFDDRJVWFHOKA-UHFFFAOYSA-N	317.396	3.786	0	50	DHAA	
Cc1c(OC(=O)c2ccco2)ccc2c3c(c(=O)oc12)CCCC3	90990	MPQXAFBOKVFAPS-UHFFFAOYSA-N	324.332	3.792	0	50	DHAA	
S=C(NCc1ccc2c(c1)OCO2)Nc1cccc(Cl)c1	173682	NTFXDMOOCXWCDS-UHFFFAOYSA-N	320.801	3.555	0	50	DHAA	
COC(=O)CCCC(c1ccc(O)cc1)c1ccc(O)cc1	393751	BZJZHRBZZLXIBG-UHFFFAOYSA-N	300.354	3.573	0	50	DHAA	
Cc1cccc(N[C@H]2SC(=O)N(c3cccc(C)c3)C2=O)c1	1232458	YCPIZUAXBCLQLU-HNNXBMFYSA-N	312.394	3.941	0	50	DHAA	
CCCC[C@H](CC)CNC(=O)C(=O)Nc1ccc(C)c(Cl)c1	2994361	XRILPSYFPJRDDG-ZDUSSCGKSA-N	324.852	3.920	0	50	DHAA	
CCCCn1c(C)c(C(=O)OCC)c2cc(OC(C)=O)ccc21	3646841	SOHGJEAWUVXQJY-UHFFFAOYSA-N	317.385	3.852	0	50	DHAA	
COc1ccc(-c2[nH]nc(C)c2-c2cc(OC)ccc2O)cc1	8581046	AOTWTCLFGRCJOV-UHFFFAOYSA-N	310.353	3.775	0	50	DHAA	
c1ccc(N[C@@H]2CCCN(Cc3ccc4c(c3)OCCO4)C2)cc1	11938308	GJXJVOSDBNDJTB-GOSISDBHSA-N	324.424	3.534	0	50	DHAA	
C[C@@H]1CN(Cc2ccc(O)c(Cl)c2)Cc2ccccc2O1	12245279	XVVFEUIEIBAOOL-GFCCVEGCSA-N	303.789	3.829	0	50	DHAA	
O=[S@@](CCSc1nc2ccccc2[nH]1)Cc1ccccc1	16285748	SNDYTIUFWRGHAJ-OAQYLSRUSA-N	316.451	3.604	0	50	DHAA	
Cc1nn2c(=O)c3c([nH]c2c1-c1cccc2ccccc12)CCC3	18207355	DJUAWFSSMNJPQO-UHFFFAOYSA-N	315.376	3.640	0	50	DHAA	
COc1ccccc1CCNCc1ccccc1Br	19855977	NUFFBVFDBBKORU-UHFFFAOYSA-N	320.230	3.790	0	50	DHAA	
CC(C)(C)OC(=O)NC[C@H](C(=O)O)c1ccc2ccccc2c1	44831603	NGTMPMYOERDTFV-HNNXBMFYSA-N	315.369	3.533	0	50	DHAA	
CC(C)[C@H](C)n1nccc1NC(=O)c1ccccc1OC(F)F	55393690	GIMKIRUKJMEKHN-NSHDSACASA-N	323.343	3.954	0	50	DHAA	
Cc1oncc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1	71405553	IMIMSJALDVRZGF-OAHLLOKOSA-N	316.376	3.607	0	50	DHAA	
Cc1ocnc1C(=O)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71589480	MDYPGNMZYVLGTA-HNNXBMFYSA-N	316.376	3.607	0	50	DHAA	
Cc1cncc(-n2ccnc2-c2ccc([C@H](C)N(C)C)cc2)c1	72427118	ALRNXVJNFPCSOL-HNNXBMFYSA-N	306.413	3.865	0	50	DHAA	
Cc1ncsc1CCC(=O)N1CC[C@H](c2ccccc2F)C1	77285339	LBWYLEIBPVFKQU-ZDUSSCGKSA-N	318.417	3.539	0	50	DHAA	
Clc1ccc2c(N3CCC[C@@]4(CCOC4)C3)ccnc2c1	95521442	XLGGRQOCNZLTHA-QGZVFWFLSA-N	302.805	3.895	0	50	DHAA	
CN(CCn1c(Cl)nc2ccccc21)C(=O)OC(C)(C)C	105641099	XYIUBUPSHNINGG-UHFFFAOYSA-N	309.797	3.557	0	50	DHAA	
O=C(CCc1ccccc1)Nc1cccc(Cl)c1C(=O)O	111277685	FRDDGGFVMOMBOB-UHFFFAOYSA-N	303.745	3.610	0	50	DHAA	
O=C(O)CCCN1CCc2sccc2[C@@H]1c1cccs1	116339427	ISHZZMZPKCMSKS-OAHLLOKOSA-N	307.440	3.622	0	50	DHAA	
Cc1cccc(NC(=O)N[C@@H](c2ccccc2)c2nccs2)n1	124387523	BBZVGHBIOFVXNA-HNNXBMFYSA-N	324.409	3.758	0	50	DHAA	
Cc1nc(CN(C)Cc2cnc(C3CCCCC3)nc2)cs1	215121245	ASFCDOIAQUJIRG-UHFFFAOYSA-N	316.474	3.921	0	50	DHAA	
C[C@H](CC(=O)N1CCCC[C@@H]1CCC(=O)O)c1ccccc1F	237521763	KQHGMJCTJRMUQB-ZIAGYGMSSA-N	321.392	3.565	0	50	DHAA	
C[C@@H](C(=O)N1CCC(c2ccccc2CO)CC1)c1ccccc1	239882239	DARFFZRWTGMBGP-MRXNPFEDSA-N	323.436	3.689	0	50	DHAA	
Cc1nc2ccccc2n1CCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	241590465	PFDDXHSLZQMFRU-OYNZLANYSA-N	309.457	3.759	0	50	DHAA	
O=C(CN(Cc1ccccn1)C1CCCCC1)Nc1ccccc1	244763837	OWHOXTYMYOHDRR-UHFFFAOYSA-N	323.440	3.855	0	50	DHAA	
COc1ccc(C(=O)C2CCN([C@@H](C)c3ccncc3)CC2)cc1	600623801	KTDAMRLSNCNGJV-HNNXBMFYSA-N	324.424	3.746	0	50	DHAA	
CC(C)(C)Oc1cccc(NC(=O)N2CC[C@@H]3OCC[C@@H]3C2)c1	934056131	LMATXXZVIZXLIF-CJNGLKHVSA-N	318.417	3.507	0	50	DHAA	
Cc1cccc(N(C)c2nnc(C3CCSCC3)n2C)c1	1336373479	NKBOFGJYQUFTRN-UHFFFAOYSA-N	302.447	3.502	0	50	DHAA	
CC[C@@H](C)n1nc(C)cc1NC(=O)c1cc(F)ccc1OC	1529162076	ULMGYLQSSIVMDZ-LLVKDONJSA-N	305.353	3.563	0	50	DHAA	
Cc1cc(S(=O)(=O)NC2CCCCCCC2)sc1C	1653305180	IACWENGGLXJUDK-UHFFFAOYSA-N	301.477	3.756	0	50	DHAA	
Oc1cc(C2CCN(c3cc(C(F)(F)F)ccn3)CC2)ccn1	1772819572	PDYPJDDLNYWBQF-UHFFFAOYSA-N	323.318	3.585	0	50	DHAA	
CN1C(=O)c2ccccc2N[C@@H](c2cccc3ccccc23)N1C	1857795673	LOJMWTFIBDXEDO-LJQANCHMSA-N	317.392	3.883	0	50	DHAA	
Cn1cnc2ccc(-c3ccccc3C(F)(F)F)cc2c1=O	2325776983	VNALBEIIVSPSBG-UHFFFAOYSA-N	304.271	3.619	0	50	DHAA	
C[C@H]1CCc2sc(C(=O)Nc3noc4ncccc34)cc2C1	2356138316	IYLNNVQFGRHZJT-VIFPVBQESA-N	313.382	3.661	0	50	DHAA	
O=C(NCCC1=CCCCC1)Nc1ccc2nsnc2c1	270074	CQAFPFHVHOKFNY-UHFFFAOYSA-N	302.403	3.703	0	50	DHAA	
CCCN1CCC(NCCc2ccc(Cl)cc2Cl)CC1	280361	APSBOGZHVVPGKJ-UHFFFAOYSA-N	315.288	4.000	0	50	DHAA	
CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3F)coc2c1	302179	CJWWSRKILKZJHK-UHFFFAOYSA-N	314.268	3.650	0	50	DHAA	
COc1ccc(Br)cc1CNCc1ccc(F)cc1	360385	AFXKXEKOYSCEAY-UHFFFAOYSA-N	324.193	3.887	0	50	DHAA	
CC[C@@H](C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1	442237	ALBQZYAZTFCRIO-LJQANCHMSA-N	308.425	3.529	0	50	DHAA	
C[C@H](NC(=O)CCC(=O)N[C@@H](C)c1ccccc1)c1ccccc1	1794703	ZIOLALPBWHSEBJ-HOTGVXAUSA-N	324.424	3.521	0	50	DHAA	
CC(C)CCC[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1	2989060	MURVSZPFOJTRAM-LBPRGKRZSA-N	303.855	3.833	0	50	DHAA	
CC(C)(C)CC(=O)Nc1cccc(-c2cn3cccnc3n2)c1	4032995	HHYOBFAZLAHWOV-UHFFFAOYSA-N	308.385	3.771	0	50	DHAA	
Cc1nnc(SCC(=O)c2c(C)n(C)c3ccccc23)s1	4973759	ARJCFWCJFBSNIA-UHFFFAOYSA-N	317.439	3.622	0	50	DHAA	
CC(C)C(=O)Nc1cc(C(=O)N2CCCCC2)ccc1Cl	10778884	MMZNYHYCAYWLRY-UHFFFAOYSA-N	308.809	3.561	0	50	DHAA	
CC(=O)[C@@H]1CCCN(Cc2nc(-c3cccc(C)c3)oc2C)C1	12612502	RCQZPLPAFMRTES-QGZVFWFLSA-N	312.413	3.759	0	50	DHAA	
Cc1ccc(-c2c[nH]c([C@H]3CC(=O)N(CC(C)C)C3)n2)cc1C	23192287	FHHDHAJXXTVOGO-INIZCTEOSA-N	311.429	3.665	0	50	DHAA	
CC(C)CN(Cc1cnc2ccccc2c1)Cc1cnn(C)c1	55309704	ODDREPUUWMHIRO-UHFFFAOYSA-N	308.429	3.627	0	50	DHAA	
O=C(C[C@H]1CCc2ccccc21)NCc1cc(-c2ccco2)on1	65459743	YQHDRWCVTPRELD-CQSZACIVSA-N	322.364	3.671	0	50	DHAA	
CCc1cc(N[C@@H](C)c2nc(C)sc2C)n2nccc2n1	72143776	IJTBALDDFVHMFB-VIFPVBQESA-N	301.419	3.538	0	50	DHAA	
C1=CC[C@@H](c2nccn2Cc2csc(-c3ncccn3)n2)CC1	77386070	PVMDFRJMTIKUPQ-CYBMUJFWSA-N	323.425	3.669	0	50	DHAA	
CC(=O)c1[nH]c(C)c(C(=O)N(C)[C@@H]2CCCc3ccccc32)c1C	82121679	KVSHHDPOMSQLOL-QGZVFWFLSA-N	324.424	3.984	0	50	DHAA	
Cc1c([C@@H](NC(=O)C2CCOCC2)C(C)C)oc2ccccc12	112187548	FYPWEDXQJSEDNP-KRWDZBQOSA-N	315.413	3.981	0	50	DHAA	
COc1cc(C(C)=O)ccc1SCC(=O)c1ccccc1	122850052	LCJMOHZQJMZSIA-UHFFFAOYSA-N	300.379	3.873	0	50	DHAA	
Cc1sc(-n2cccc2)c(C(=O)O[C@H]2CCCCC2=O)c1C	170039185	AINPNZBHVAXYES-AWEZNQCLSA-N	317.410	3.824	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)Cc1nc(CCc2ccccc2)no1	193723675	LKRMHNSCGHCQDE-GFCCVEGCSA-N	310.401	3.541	0	50	DHAA	
COC(=O)c1nc(NC(=O)c2ccc(C)cc2)sc1C(C)C	328593594	MUCPDPRJZDJVMB-UHFFFAOYSA-N	318.398	3.614	0	50	DHAA	
CN(C(=O)c1cn(C)nc1-c1ccoc1)C1CCC(C)(C)CC1	331966341	IOJUJYDGVIPLAP-UHFFFAOYSA-N	315.417	3.721	0	50	DHAA	
Cc1[nH]c2ccc(Cl)cc2c1C(=O)N(C)[C@@H]1CCCC[C@H]1O	332318963	OCRVUKDPPQYGDU-HUUCEWRRSA-N	320.820	3.505	0	50	DHAA	
CCOc1ccc([C@@H]2C[C@H]2NC(=O)c2nccc3occc23)cc1	847028168	AUCRFFLUYXMVDZ-JKSUJKDBSA-N	322.364	3.512	0	50	DHAA	
COc1cccc(F)c1CN(CCCO)Cc1ccc(C)cc1	952964950	AXWNYJQHWRFYLE-UHFFFAOYSA-N	317.404	3.527	0	50	DHAA	
CCCn1nc(C)c(NC(=O)CCc2ccc(F)cc2F)c1C	1529172871	JQFBWJXPABGNAY-UHFFFAOYSA-N	321.371	3.759	0	50	DHAA	
CC(C)[C@@H](NCc1ccn2ncnc2c1)c1ccc(Cl)cc1	2325771751	NNNVWXMPIQAIIK-QGZVFWFLSA-N	314.820	3.870	0	50	DHAA	
CC(C)Oc1cncc(-c2cncc([C@H](O)C(F)(F)F)c2)c1	2325773120	UMSORWWJYYHPLK-AWEZNQCLSA-N	312.291	3.527	0	50	DHAA	
Fc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1	107386	DTNHBFJJDNVWPE-UHFFFAOYSA-N	313.401	3.836	0	50	DHAA	
Cc1cccc(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1	248896	FOEGASJMXNGISL-UHFFFAOYSA-N	303.427	3.994	0	50	DHAA	
COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl	310987	SQOPDKUJMANOTR-UHFFFAOYSA-N	311.790	3.600	0	50	DHAA	
CCOc1ccc(CN2CCC(N3CCC[C@H](C)C3)CC2)cc1	316893	YTKFWXBFVGRGTA-KRWDZBQOSA-N	316.489	3.782	0	50	DHAA	
CC(C)(C)NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12	2488802	QNFKCGSNBRVOJR-UHFFFAOYSA-N	320.392	3.704	0	50	DHAA	
Cc1ccc(NC(=O)Cc2ccc(Br)cc2)cc1	2962842	KDEZYHDQERUVGZ-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
CCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)c1ccno1	5796485	AXKQUNLOEFWORV-NSHDSACASA-N	314.168	3.871	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc(Br)cc1)c1ccncc1	6698992	YLSSQZFMVYOVDL-JTQLQIEISA-N	320.190	3.727	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)c2ccccc2C)cc1	12138313	XOOVOMOCUXCVIW-UHFFFAOYSA-N	310.397	3.777	0	50	DHAA	
CCOC(=O)[C@@H](N)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	13859134	BSGUUYVEWIQBEP-AWEZNQCLSA-N	307.434	3.550	0	50	DHAA	
Cn1cc(CN2CCC[C@H](CCc3c(F)cccc3F)C2)cn1	14981258	UDZBNUCESCELSC-CQSZACIVSA-N	319.399	3.543	0	50	DHAA	
Cc1ccc(C)c([C@@H](NC(=O)c2ccco2)c2cccnc2)c1	15839854	FQYAECGIQCHMIY-SFHVURJKSA-N	306.365	3.811	0	50	DHAA	
COc1ccc(NC(=O)Nc2nnc(C3CCCC3)s2)cc1	18084287	NBVINGCZADFTQS-UHFFFAOYSA-N	318.402	3.848	0	50	DHAA	
CN(Cc1ccc(F)cc1)c1ccc(-c2nc(C3CC3)no2)cn1	20992150	WPBSRTGKXBNNLC-UHFFFAOYSA-N	324.359	3.785	0	50	DHAA	
C=Cc1ccc(Cn2nc(-c3cccc(OC)c3)ccc2=O)cc1	44901640	CXBWUMVDFAFHFQ-UHFFFAOYSA-N	318.376	3.610	0	50	DHAA	
CS[C@H](C)CCN1CCC(n2cc(C3CCCC3)nn2)CC1	55414708	VZOMXQQDGILGTR-CQSZACIVSA-N	322.522	3.714	0	50	DHAA	
COc1ccc(CN(C)[C@@H](C)c2c(C)nn(C)c2C)c(C)c1C	65374949	UQFFHGOVWIKXLZ-HNNXBMFYSA-N	315.461	3.855	0	50	DHAA	
CC(C)=CCC/C(C)=C/CNc1nc(C)nc2c1CCNC2	67954756	UNVOIDFYNJQWQU-RIYZIHGNSA-N	300.450	3.535	0	50	DHAA	
CC(C)n1cncc1CN1CCO[C@H](c2ccc(Cl)cc2)C1	71763861	GHCPHEZQAYUYSH-KRWDZBQOSA-N	319.836	3.691	0	50	DHAA	
Fc1cnccc1N1CCC[C@H](c2nccn2CC2CCC2)C1	95530664	BMZZBGSSFWWTIF-HNNXBMFYSA-N	314.408	3.601	0	50	DHAA	
Cc1noc(C)c1C[C@@H](C)NC1CCN(C2CCCCC2)CC1	152071653	DHVONESDUDSZKP-CQSZACIVSA-N	319.493	3.609	0	50	DHAA	
CC(C)N1CC[C@H](Nc2ncc(C(F)(F)F)cc2Cl)C1	170595070	VIBYLWFRYUJCFY-JTQLQIEISA-N	307.747	3.648	0	50	DHAA	
C[C@H](CC(=O)Nc1cc(CN(C)C)ccn1)C1CCCCC1	176914819	ZABCELCWVOXPSU-CQSZACIVSA-N	303.450	3.688	0	50	DHAA	
C[C@H](C(=O)N1[C@@H](C)[C@@H](c2ccccc2)C[C@H]1C)C1CCOCC1	178883181	CMWDEXZTDJJEQM-DRMAHVMPSA-N	315.457	3.842	0	50	DHAA	
COc1cc(C(=O)N[C@@H](C)c2nc(C)sc2C)ccc1C	223748676	ZXEJQVBUOJXWEB-JTQLQIEISA-N	304.415	3.568	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	242389378	ZWRAOQSHICYMBK-RNGZQALNSA-N	307.478	3.770	0	50	DHAA	
O=C(c1ccoc1)N1CCc2cc(NC[C@@H]3CCC=CO3)ccc21	252496964	PWRONEFLWUZIDH-KRWDZBQOSA-N	324.380	3.587	0	50	DHAA	
c1cc(CN2CC[C@@H](n3cnc4c3CCCC4)C2)c2[nH]ccc2c1	299739356	NOTFSSMEXJXWRZ-QGZVFWFLSA-N	320.440	3.690	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)c1ccn(C(C)C)c1C	343436355	AESHNGABRIAVMF-NSHDSACASA-N	303.406	3.516	0	50	DHAA	
C[C@@H](NC(=O)N1CCCC2(CCCCC2)CC1)c1cn[nH]c1	365056212	ZMQQGNLGMHKQOT-CQSZACIVSA-N	304.438	3.617	0	50	DHAA	
Oc1cc(C2CCN(CCCCc3ccccc3)CC2)ccn1	1772811018	RVCABEWPBPDEEG-UHFFFAOYSA-N	310.441	3.990	0	50	DHAA	
CCn1cnc(NC(=O)[C@H](F)c2ccc(C(F)(F)F)cc2)c1	1875272610	STRTZHHIWXMMNN-GFCCVEGCSA-N	315.270	3.571	0	50	DHAA	
Cc1c(N[C@@H](C)c2ccc(F)c(O)c2)cnn1C1CCOCC1	1875284634	CLSDIWVHRQUCSB-NSHDSACASA-N	319.380	3.561	0	50	DHAA	
C=CC(=O)N[C@H](C)c1ccc(-n2cnc3ccccc32)c(F)c1	1875384691	UPWPQMQPOZXTLX-GFCCVEGCSA-N	309.344	3.528	0	50	DHAA	
Cc1cnc(Nc2cccc(OC[C@H]3C[N@]3CC3CC3)c2)s1	1875385060	LVIPNCQKCPVUGV-QRWLVFNGSA-N	315.442	3.668	0	50	DHAA	
Cc1csc(Cl)c1C(=O)N=c1cc(CC(C)(C)C)o[nH]1	2325840520	DDZGBPBUDMYDPG-UHFFFAOYSA-N	312.822	3.961	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1	29635	MSEVLFWWYDFFSL-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
Cc1ccc(C(=O)C[C@@H](C(=O)O)c2cn(C)c3ccccc23)cc1	384265	OBLFEDIZUACLAQ-MRXNPFEDSA-N	321.376	3.928	0	50	DHAA	
Brc1cc(Br)cc(Br)c1	388250	YWDUZLFWHVQCHY-UHFFFAOYSA-N	314.802	3.974	0	50	DHAA	
CCN(CC)C(=S)SCC(=O)Nc1cc(C)ccc1C	1811373	ANOZSCHMJWAMAM-UHFFFAOYSA-N	310.488	3.602	0	50	DHAA	
COc1cccc(OCc2ccc(C(=O)N3CCCC3)cc2)c1	2750213	WOKJSMYZRJUQHH-UHFFFAOYSA-N	311.381	3.510	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1c(C)cc(C)cc1C	2984146	RIVZKAIQKUXLBX-UHFFFAOYSA-N	314.381	3.891	0	50	DHAA	
COC(=O)COc1c(Cl)cc(Cl)c(Cl)c1Cl	4541940	BWXIOFUVYANUDG-UHFFFAOYSA-N	303.956	3.852	0	50	DHAA	
Cc1c(C)n(-c2cccnc2)c2ncnc(Nc3cccnc3)c12	5346385	IXVGIIATYJXPMF-UHFFFAOYSA-N	316.368	3.571	0	50	DHAA	
Cc1ccccc1NC(=O)Nc1ccc(Br)cn1	6714552	JDIICAZIODFOHR-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1cccc(NC(=O)CC)c1	9230844	QWFWGWDDQWWDOI-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCCO[C@@H]1CCCN(C(=O)c2oc3c(F)cccc3c2C)C1	11719190	CYXUVIJEBAOVJR-CYBMUJFWSA-N	319.376	3.912	0	50	DHAA	
CCCc1c(C(=O)Nc2ccccc2)nnn1-c1ccc(C)cc1	12274629	JMATYOMOSDEIED-UHFFFAOYSA-N	320.396	3.781	0	50	DHAA	
COc1cccc2c1OC[C@H](NCc1cc3ccccc3o1)C2	20514791	AZPSQKUNHQZFNF-OAHLLOKOSA-N	309.365	3.535	0	50	DHAA	
O[C@@]1(c2ccccc2)CCN(Cc2csc3c2CCCC3)C1	20536603	YWZVDZLQRJMSBO-IBGZPJMESA-N	313.466	3.720	0	50	DHAA	
Cc1noc(-c2ccccc2NC(=O)c2ccc(C)c(C)c2)n1	22457901	FCXMAOFNLXIRDS-UHFFFAOYSA-N	307.353	3.914	0	50	DHAA	
CCN(Cc1ccncc1)[C@H]1CCCN(CCc2ccccc2)C1	22851426	GVHXIMDYAAVWOH-NRFANRHFSA-N	323.484	3.611	0	50	DHAA	
CSC(C)(C)C[C@H](C)NC1CCN(Cc2cccnc2)CC1	67847723	ZFGFDMNMPCCKSD-HNNXBMFYSA-N	321.534	3.556	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2ccc(CC(=O)O)cc2)c(C)s1	77439763	LJJXJPJXFZLFPL-LLVKDONJSA-N	318.442	3.580	0	50	DHAA	
Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1	79594819	HFORIYQHAWLZJQ-UHFFFAOYSA-N	311.200	3.590	0	50	DHAA	
Cc1ncsc1CCC(=O)NC(C)(C)Cc1ccc(F)cc1	97636563	WJKQLUDEHFDYPK-UHFFFAOYSA-N	320.433	3.661	0	50	DHAA	
CCn1c(CN2CCC[C@@H]2c2c(C)noc2C)nc2ccccc21	97819651	IAMWJCAAVRMYFE-QGZVFWFLSA-N	324.428	3.998	0	50	DHAA	
C[C@@H]1CSC(S[C@H]2CCCN(c3ccccc3F)C2=O)=N1	155563710	ZRQVLLCSFPZSGK-MFKMUULPSA-N	324.446	3.546	0	50	DHAA	
C[C@H](N[C@@H]1CCCN(Cc2ccccc2)C1)c1cccc(O)c1	192845908	IHGFPLSCLQUCSY-QFBILLFUSA-N	310.441	3.707	0	50	DHAA	
O=C(Cc1ccc(Cl)c(Cl)c1)NCCCc1cccnc1	223518079	HPQOXQJYHUVWRF-UHFFFAOYSA-N	323.223	3.680	0	50	DHAA	
Cc1nn(C)c(OCc2cc(F)ccc2Br)c1C	225825382	UCGGPRUEKGURRG-UHFFFAOYSA-N	313.170	3.518	0	50	DHAA	
CCCCN1CCCC[C@H]1C(=O)Nc1ccc2c(c1)C[C@@H](C)O2	229664550	PWGKZFRCSNUVMF-PBHICJAKSA-N	316.445	3.603	0	50	DHAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nnc(Cc2ccccc2)o1	241132897	JMYNPIRIZRDSJX-HYVNUMGLSA-N	311.429	3.813	0	50	DHAA	
CC(=O)N[C@H](c1nc(-c2c[nH]c3ccccc23)no1)C1CCCC1	289104703	OWVDAMOAMBVHOC-INIZCTEOSA-N	324.384	3.585	0	50	DHAA	
CC[C@@H]1CC[C@@H](C)N(C(=O)Nc2ccc3c(c2)CCC3=O)C1	667164620	ASYWHRGDZPPPJG-CHWSQXEVSA-N	300.402	3.858	0	50	DHAA	
CCc1cc(Cl)cnc1NC(=O)[C@@H]1CCOC2(CCCC2)C1	906079834	HLUQQRWFORZTJE-CYBMUJFWSA-N	322.836	3.975	0	50	DHAA	
c1cc2c(-c3ccc(NC[C@H]4CCCO4)nc3)cncc2s1	1329236564	NEFDXWYPKIVLOD-CYBMUJFWSA-N	311.410	3.949	0	50	DHAA	
COc1ccc(-c2cc[nH]c(=NCC[C@@H]3C[C@H]4CC[C@H]3C4)n2)cc1	1875359180	XEPFGQYROANYFQ-BHYGNILZSA-N	323.440	3.812	0	50	DHAA	
Cc1cc(Oc2ccc(NC[C@@H]3C[C@H]4CC[C@H]3O4)cc2)ncn1	2325750935	MELXTAFGXWKDJV-IAOVAPTHSA-N	311.385	3.557	0	50	DHAA	
FC1(F)[C@H]2C[C@@H](Nc3ncnc4c3ccn4C3CC3)CC[C@H]21	2325790598	XHUQUWBDDZIIPN-BIMULSAOSA-N	304.344	3.612	0	50	DHAA	
FC(F)c1nc(C2CC2)oc1-c1nc(=Nc2ccccc2)[nH]o1	2325801744	UPXDXHXANXUXPH-UHFFFAOYSA-N	318.283	3.705	0	50	DHAA	
CN(Cc1cccc(-c2cn[nH]c2)c1)Cc1ccc2c(c1)CCO2	2325859602	CVWNIYLJSQJSAH-UHFFFAOYSA-N	319.408	3.644	0	50	DHAA	
Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1	91763	JDNHQANVCKLXRQ-UHFFFAOYSA-N	311.410	3.503	0	50	DHAA	
Brc1ccc(-c2noc(CCc3ccccc3)n2)o1	118506	DGTBUSDRHDFRAW-UHFFFAOYSA-N	319.158	3.877	0	50	DHAA	aggregator
Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1Cl	453864	JZUQUYZCIVFHBF-UHFFFAOYSA-N	310.831	3.837	0	50	DHAA	
CC[C@@H](c1nc2ccccc2n1C)[C@@H](O)c1ccc(OC)cc1	517021	LFPMEGRUEKPWFX-QAPCUYQASA-N	310.397	3.809	0	50	DHAA	
COc1ccc(CNC(=O)Nc2ccc(Cl)cc2)cc1OC	1060883	DKWCBLLKISLFRM-UHFFFAOYSA-N	320.776	3.679	0	50	DHAA	
O=C(CC(=O)Nc1ccccc1Cl)Nc1ccccc1Cl	1400396	RFCMRQCFUIALCR-UHFFFAOYSA-N	323.179	3.961	0	50	DHAA	
COc1cccc(NC(=O)c2c(N)sc3c2CCCCC3)c1	2558509	HPNIFAPXQWNIIY-UHFFFAOYSA-N	316.426	3.860	0	50	DHAA	
C[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2Cl)C1	3564670	RGWUWGUNSKANCG-SNVBAGLBSA-N	301.217	3.664	0	50	DHAA	
C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(N)=O	4830439	ZGZXAJHZVGYDKO-GFCCVEGCSA-N	323.421	3.710	0	50	DHAA	
CC(=O)c1ccc(NC(=S)NCc2ccccc2F)cc1	6297261	UEECDFMHAAADJE-UHFFFAOYSA-N	302.374	3.515	0	50	DHAA	
Cc1ccc(NC(=O)Nc2ccc(Br)cc2)nc1	6714627	NOCULDLWSGTILI-UHFFFAOYSA-N	306.163	3.797	0	50	DHAA	
C[C@H]1C[C@@H](C)CN(C(=O)NCC23CC4CC(CC(C4)C2)C3)C1	12651109	GLHWIKLSNXBZTP-QXEPIRIUSA-N	304.478	3.890	0	50	DHAA	
CSc1ccccc1C(=O)NCCCN1C[C@@H](C)C[C@@H](C)C1	13668315	DRHNEZLSSKRTHV-GASCZTMLSA-N	320.502	3.506	0	50	DHAA	
Cc1ccccc1CN1CCN(C2CCCCCC2)CCC1=O	14967387	GSGHFJIOWMXQJV-UHFFFAOYSA-N	314.473	3.752	0	50	DHAA	
COc1ccc(CCNCc2ccc(Cl)cc2)cc1OC	19787149	XEVDRUFMRVHRHO-UHFFFAOYSA-N	305.805	3.690	0	50	DHAA	
Cc1cccc(-c2ccc(Nc3cccc(C(=O)O)c3)nn2)c1	32920036	JKFUJGXOGBUTCS-UHFFFAOYSA-N	305.337	3.894	0	50	DHAA	
Cc1ccc(Cn2nc(-c3ccc(F)cc3)cc2C(=O)O)cc1	44672158	LCROCWMOMDNQSY-UHFFFAOYSA-N	310.328	3.744	0	50	DHAA	in-vitro
Cc1nc(CN(C)C(=O)c2sc(C(C)C)nc2C)cs1	65405733	KDSZEVPOAWTVDJ-UHFFFAOYSA-N	309.460	3.612	0	50	DHAA	
O=C(C[C@H](c1ccccc1)c1ccco1)NCc1cccnc1	65425912	LOKDASUMTKFWNJ-QGZVFWFLSA-N	306.365	3.513	0	50	DHAA	
Cc1nc([C@H](C)n2ccnc2-c2cc(C(C)(C)C)[nH]n2)cs1	71759229	ZDVVPACCYFKXPV-JTQLQIEISA-N	315.446	3.945	0	50	DHAA	
CCCn1nc(C2(c3ccccc3)CC2)nc1-c1ocnc1C	96149127	FTDZGBJNUPCXLL-UHFFFAOYSA-N	308.385	3.731	0	50	DHAA	
CC1=CCN(C(=O)Nc2c(C)c(-c3ccccc3)nn2C)CC1	97632137	JFGMAKHOERWXFD-UHFFFAOYSA-N	310.401	3.579	0	50	DHAA	
CCn1nc(CC(C)C)cc1C(=O)N[C@@H](C)Cc1ccsc1	97681794	QJPCWHZHPVNDQG-ZDUSSCGKSA-N	319.474	3.524	0	50	DHAA	
C[C@H](c1ccncc1)N(C)C(=O)C1=Cc2ccccc2OC=C1	221283325	XBPUSODOQSHAOX-CQSZACIVSA-N	306.365	3.591	0	50	DHAA	
CCN1CC[C@@H](N(C)C(=O)Nc2c(C)cc(C)cc2C)[C@@H](C)C1	229890503	GZAAAPYZNNNXMH-DLBZAZTESA-N	317.477	3.806	0	50	DHAA	
O=C([C@H]1CCCc2cccnc21)N1CCSc2ccccc21	242048023	VSAISUMTAHTJJW-AWEZNQCLSA-N	310.422	3.640	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)Nc2cc(F)ccc2F)cc1C	252496639	PNPJKMGBOZCQFL-UHFFFAOYSA-N	311.353	3.691	0	50	DHAA	
CC[C@H]1CC[C@@H](c2nnc([C@H]3CCO[C@@H]3c3ccccc3)o2)O1	299752448	UDSMGRADAWQYAR-YHUYYLMFSA-N	314.385	3.945	0	50	DHAA	
Cc1cccc(-c2cccc(CNC(=O)/C=C/[C@H]3CCOC3)c2)c1	493064872	SYWLJXDKEQAWQJ-IJDCCNJMSA-N	321.420	3.871	0	50	DHAA	
O=C(Nc1cnccc1CO)c1csc(C2CCCCC2)c1	935149887	PNZQOSLUGNDGST-UHFFFAOYSA-N	316.426	3.935	0	50	DHAA	
CC(C)N1CCC(c2nc(-c3ccc4ncccc4c3)no2)CC1	1248101500	AOZUOGZQVPDSTN-UHFFFAOYSA-N	322.412	3.873	0	50	DHAA	
c1cnc2cc(-c3nccn3C[C@@H]3CC4CCN3CC4)ccc2c1	1857692083	NNVVWWRFHMJPNB-SFHVURJKSA-N	318.424	3.583	0	50	DHAA	
CC[C@H](Sc1ccccn1)C(=O)Nc1ccc(Cl)cn1	69600	VSMWDSFRFPGKEZ-NSHDSACASA-N	307.806	3.639	0	50	DHAA	
CC(=O)[C@H](C)n1cnc2scc(-c3ccc(C)cc3)c2c1=O	98493	WSLAHRRKOQXXSV-NSHDSACASA-N	312.394	3.583	0	50	DHAA	
Cc1ccc2nc(NS(=O)(=O)Cc3ccccc3)sc2c1	457060	QFWYYEOUYVFJEX-UHFFFAOYSA-N	318.423	3.547	0	50	DHAA	
Cc1ccc(N2C(=O)C[C@@H](c3cn(C)c4ccccc34)C2=O)cc1	545038	BQOYGNYRVQSFRM-INIZCTEOSA-N	318.376	3.534	0	50	DHAA	
Cc1ccc(C)c(N(Cc2cccc(Cl)c2)S(C)(=O)=O)c1	571815	HZHDFGOWNLHAKR-UHFFFAOYSA-N	323.845	3.923	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(C(=O)NCc2ccco2)c1	614939	BPKBIZIKUJPWKX-UHFFFAOYSA-N	314.385	3.584	0	50	DHAA	
Cn1nc(C(=O)NC2CCCCCC2)c(Cl)c1C(F)(F)F	2778414	RFBCZCMHXQOLRH-UHFFFAOYSA-N	323.746	3.545	0	50	DHAA	
Cc1cccc(-c2noc([C@H](C)NC(=O)C3CCCCC3)n2)c1	4998316	LNGYQUPHLVUYBK-ZDUSSCGKSA-N	313.401	3.803	0	50	DHAA	
c1ccc(COc2ccccc2CNCc2ccccn2)cc1	6701778	DCMDYZGORXHDHO-UHFFFAOYSA-N	304.393	3.950	0	50	DHAA	
CCOc1ccc(NC(=O)Nc2ccc(NC(C)=O)cc2)cc1	6726204	HFAHDWOLOHEOBJ-UHFFFAOYSA-N	313.357	3.688	0	50	DHAA	
O=C(CC1CC1)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1	12027545	YBGYLYLKXGSUIR-OAHLLOKOSA-N	307.384	3.936	0	50	DHAA	
CCC(CC)C(=O)NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1	14880165	OAMOGWCKBXTADI-KRWDZBQOSA-N	324.424	3.605	0	50	DHAA	
O=C(CCC1CCCCC1)N1CCN(Cc2ccccc2)CC1	19732160	UYWSCQHSZACZBP-UHFFFAOYSA-N	314.473	3.691	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1OCCN1C[C@@H](C)O[C@H](C)C1	20166982	YWPIQYIDMICODS-HZPDHXFCSA-N	305.462	3.781	0	50	DHAA	
CCn1ncc2c(C(F)F)cc(-c3ccc4c(c3)OCO4)nc21	20603660	WITLHBKXGJUJKB-UHFFFAOYSA-N	317.295	3.785	0	50	DHAA	
O=C(c1ccccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1	30819287	FAJARWGQCDSMOZ-UHFFFAOYSA-N	323.371	3.722	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccccc1)C2	40449924	YTGCOTYSXLIHNV-UHFFFAOYSA-N	316.445	3.520	0	50	DHAA	in-vitro
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2cc3ccccc3o2)c1	55253267	SZUJKYHDQYSANT-CQSZACIVSA-N	308.381	3.839	0	50	DHAA	
Cc1ccccc1CN1CCN(c2ccccc2Cl)CC1	55543131	FDWJPKBPVIJLGO-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
O=C1C[C@@H](c2ccccc2Cl)c2cnn(-c3ccccc3)c2N1	64667202	AATUHMLZUNRAOC-AWEZNQCLSA-N	323.783	4.000	0	50	DHAA	
CCOc1ccccc1OCCN1CCC[C@H]1c1ccccn1	65376305	HMWJZFKYRZZPFZ-KRWDZBQOSA-N	312.413	3.696	0	50	DHAA	
CN(Cc1nc(-c2ccccc2)no1)Cc1cccc2[nH]ccc12	67816966	NBXWGOHGHGYCDT-UHFFFAOYSA-N	318.380	3.850	0	50	DHAA	
Cc1cc2nc(-c3ccccc3)cc(NCc3ccncc3)n2n1	72423969	USIWVENJBNXEOE-UHFFFAOYSA-N	315.380	3.712	0	50	DHAA	
COC[C@@H](NCc1ccc(Oc2cccc(F)c2)nc1)C1CC1	130674750	AOXDUUTZNYEOBY-QGZVFWFLSA-N	316.376	3.528	0	50	DHAA	
Cc1cccc(Cl)c1NC(=O)N[C@H](C)C(=O)OC(C)(C)C	132678474	IPGSLLOXJZNCSO-SNVBAGLBSA-N	312.797	3.500	0	50	DHAA	
FC1(F)CN(c2cc(Br)ccc2C(F)(F)F)C1	169725683	ICCQQKFBPAAAKM-UHFFFAOYSA-N	316.067	3.923	0	50	DHAA	
COc1ccccc1[C@H](C)Nc1cccc(C[S@](C)=O)c1	170592763	JBQPHBOVODUTSM-ZSEKCTLFSA-N	303.427	3.747	0	50	DHAA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)Cn1ncc2ccccc21	170622943	NZEOHLZMZZTVKT-HYVNUMGLSA-N	313.445	3.613	0	50	DHAA	
Cc1nnc(C[S@@](=O)[C@H](C)c2ccc(Cl)cc2)n1C1CC1	194543548	WMRBLESCFFTGJN-LADRHHBVSA-N	323.849	3.585	0	50	DHAA	
CO[C@H](c1ccccc1F)[C@H](C)NCc1cc(F)cc(F)c1	241121747	JDQWVTNSQMTIOX-GTNSWQLSSA-N	309.331	3.970	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc2c1OC(C)(C)C2)c1nccs1	252500480	SWNSZFVNLQFOKN-SNVBAGLBSA-N	317.414	3.739	0	50	DHAA	
CC1(C)CN(C(=O)Cc2ccc(Cl)s2)[C@H]1c1cccnc1	292442516	MVUXSNGEHMBWKC-HNNXBMFYSA-N	320.845	3.949	0	50	DHAA	
CC(C)[C@]1(CO)CCCN(C(=O)c2csc3ccccc23)C1	294963530	YLNRCZMPIQSNEM-GOSISDBHSA-N	317.454	3.772	0	50	DHAA	
CCn1nncc1CN[C@H](c1ccc(Cl)cc1F)C(C)C	459398167	ABPZABNDHYTZSD-HNNXBMFYSA-N	310.804	3.577	0	50	DHAA	
COc1ccc([C@@H](C)NC(=O)c2ccc3ncsc3c2)cc1	498993288	ZBGYHLZWAOYMAV-LLVKDONJSA-N	312.394	3.796	0	50	DHAA	
Cc1[nH]nc(NC(=O)c2ccc(N3CCCCC3)cc2)c1Cl	790986075	FVPAKYGFYUASDE-UHFFFAOYSA-N	318.808	3.614	0	50	DHAA	
Cc1cccc(N(C)c2nnc(C3SCCCS3)n2C)c1	1262669738	FMHRVFKMWFQKRM-UHFFFAOYSA-N	320.487	3.760	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccccc2F)C[C@H](C2CC2)O1	1529174609	WBOQLHXEMZOGER-RHSMWYFYSA-N	305.393	3.636	0	50	DHAA	
CC(C)=CCC/C(C)=C/CN1C[C@H](O)[C@H](Cc2cc(C)no2)C1	1857716636	CMTCOGYSOCKPHT-FKJOGZMPSA-N	318.461	3.511	0	50	DHAA	
CN1CC[C@H](NCc2cc(O)cc(Cl)c2)c2ccccc21	1875272030	NGYFKOGZZPIXJR-INIZCTEOSA-N	302.805	3.716	0	50	DHAA	
CCc1cccc(C)c1NC(=O)Cc1ccc(OC)c(OC)c1	30139	UZUUBMQUNCQMOS-UHFFFAOYSA-N	313.397	3.756	0	50	DHAA	
O=C(O)c1ccc(NCc2ccc(Br)cc2)cc1	359861	SUSBVHOZFNUIIL-UHFFFAOYSA-N	306.159	3.759	0	50	DHAA	
COc1ccc([C@H]2NN=C(Cc3ccccc3)S2)cc1OC	366920	YIOBIPLEMUXSME-KRWDZBQOSA-N	314.410	3.595	0	50	DHAA	
COc1cccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1	441558	DHWVDKRDEGAFBU-UHFFFAOYSA-N	311.259	3.846	0	50	DHAA	
CCOc1cc([C@@H]2Nc3ccccc3-c3cc(C)nn32)ccc1O	817667	MUNCPRGRSOFVHR-LJQANCHMSA-N	321.380	3.935	0	50	DHAA	
C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2ccccc2o1	2325114	VHSCCUYHIAWNPT-GFCCVEGCSA-N	324.405	3.898	0	50	DHAA	
CC(C)(C)c1csc(NC(=O)[C@@]2(C)CC2(Cl)Cl)n1	2761606	IZAHNXYQQYXZLN-LLVKDONJSA-N	307.246	3.963	0	50	DHAA	
O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(Cl)cc1	4588840	BPPONWQIBJSQIY-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
CCOc1cc(C(=O)Nc2cccc(C)n2)ccc1OC(F)F	6393483	YKOKWWWPBRYGBP-UHFFFAOYSA-N	322.311	3.642	0	50	DHAA	
Sc1nnc(-c2cccc(Cl)c2)n1Cc1ccccc1	8683634	GTHBSEYUINBFPI-UHFFFAOYSA-N	301.802	3.936	0	50	DHAA	
CC(C)=CCC[C@H](C)CN1CCc2nnc(C(C)C)n2CC1	11967771	OOTPWYZBVDWKEW-INIZCTEOSA-N	304.482	3.642	0	50	DHAA	
CC(C)C(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1	22462967	MMPZVYKFNVSJAT-UHFFFAOYSA-N	321.380	3.922	0	50	DHAA	
Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)C1CC1	30830978	LZQSFCHZVYFQOQ-UHFFFAOYSA-N	309.369	3.988	0	50	DHAA	
Oc1ccc(Cc2nncn2-c2ccccc2C(F)(F)F)cc1	67739908	VSVJEUGURUTSKN-UHFFFAOYSA-N	319.286	3.583	0	50	DHAA	
O=C(c1cccc(Cl)c1Cl)N1CCC[C@H](c2ccn[nH]2)C1	67757413	AZGCPODJOVMUSE-JTQLQIEISA-N	324.211	3.736	0	50	DHAA	
COCCC[C@H]1CCCN(c2ccc3cccc(OC)c3n2)C1	96133804	SSCWSYCJCDAHGU-OAHLLOKOSA-N	314.429	3.886	0	50	DHAA	
C[C@@H](NC(=O)CCc1nc2ccc(F)cc2[nH]1)C1=CCCCC1	97532456	ITAMOFLVDMLXSF-GFCCVEGCSA-N	315.392	3.640	0	50	DHAA	
COc1cccc2c1OCCCN(Cc1coc(C(C)C)n1)C2	97757886	KJGROVQDYJUIIE-UHFFFAOYSA-N	316.401	3.591	0	50	DHAA	
O=C1[C@@H]2[C@@H]3CCCC3=C3CCC[C@@H]3[C@H]2C(=O)N1c1ccccc1	101137278	IXKILPKLNITMJR-XMTFNYHQSA-N	307.393	3.703	0	50	DHAA	
CC(C)CCSCC(=O)Nc1cc(C(F)(F)F)ccn1	180613459	WPQSROYKCYXSDK-UHFFFAOYSA-N	306.353	3.818	0	50	DHAA	
Cc1n[nH]c(C)c1CCN(C)Cc1ccc([C@H]2CCCO2)s1	215135883	HNKCFRKONSQCSJ-MRXNPFEDSA-N	319.474	3.614	0	50	DHAA	
C[C@@H](c1ccc(F)cc1F)N1CC[C@@H](Oc2ccccn2)C1	229890997	VBQICRSCMJRHQC-GXTWGEPZSA-N	304.340	3.574	0	50	DHAA	
Cc1ccccc1-c1cccc(CN2CCN3CCC[C@H]3C2)c1	244724710	MZFOPYIPOZVKGQ-FQEVSTJZSA-N	306.453	3.942	0	50	DHAA	
C[C@@H]1CC[C@@H](NC(=O)C[C@H](O)CC(C)(C)C)c2ccccc21	253432326	XXDYTDPGGBKSQN-JKIFEVAISA-N	303.446	3.928	0	50	DHAA	
CCOC1CC(c2nc(Cc3cccc(Cl)c3F)no2)C1	290042054	IKBLSKRZDMMIRM-UHFFFAOYSA-N	310.756	3.735	0	50	DHAA	
C=Cc1ccc(NC(=O)NCCCN(C)C2CCCC2)cc1	299755501	ANVLGVKMNOLGSG-UHFFFAOYSA-N	301.434	3.716	0	50	DHAA	
CC[C@@H](C)c1cc(-c2nc(COCc3ccccc3)no2)on1	328593907	YISAOMQQKQLVSN-GFCCVEGCSA-N	313.357	3.955	0	50	DHAA	
CC(C)c1ncc(CN(C)CCOc2cccc(Cl)c2)cn1	440462266	DUYCXHIMFLYWJS-UHFFFAOYSA-N	319.836	3.764	0	50	DHAA	
CC(C)[C@@H]1CN(C(=O)c2cccc(CC(=O)O)c2)c2ccccc21	630293840	BSXLVRSSBKHEDL-KRWDZBQOSA-N	323.392	3.714	0	50	DHAA	
CCCOc1ccc(NC(=O)[C@@H]2CCCCCN2C)cc1Cl	822983434	POTAFKPHTCKIJZ-HNNXBMFYSA-N	324.852	3.942	0	50	DHAA	
CN(C)Cc1ccc([C@H]2CCCN2CC2(C)CCOCC2)cc1	952870285	VGJPBGGXZDRVPD-LJQANCHMSA-N	316.489	3.702	0	50	DHAA	
CC(C)Cc1cc(-c2nc([C@H]3CCc4ccccc43)no2)n[nH]1	1875260323	XRUQVUJKBSSKDC-HNNXBMFYSA-N	308.385	3.736	0	50	DHAA	
Cc1nc(NC(=O)c2cncs2)c(Cl)c(C)c1Cl	2325855306	RWNDFUUHTNPWLX-UHFFFAOYSA-N	302.186	3.714	0	50	DHAA	
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C	1963	SZRPDCCEHVWOJX-UHFFFAOYSA-N	323.805	3.667	0	50	DHAA	biogenic,in-man
O=C(COc1ccc(Cl)cc1Cl)NCCc1ccccc1	47718	KKBMVSGBGAUGTR-UHFFFAOYSA-N	324.207	3.731	0	50	DHAA	
O[C@H](CNc1ccccc1)COc1ccc(Cl)cc1Cl	72770	GGYVXNVTAFGTDX-CYBMUJFWSA-N	312.196	3.845	0	50	DHAA	
CC(C)n1c([C@@H](O)c2ccc(N(C)C)cc2)nc2ccccc21	79069	PFLZRXOGERDGRL-SFHVURJKSA-N	309.413	3.765	0	50	DHAA	
O=S(=O)(Nc1ccccn1)c1ccc(Cl)c2ccccc12	452272	QOZADSWVTBGRKS-UHFFFAOYSA-N	318.785	3.689	0	50	DHAA	
CC[C@@H](c1cccc(C(=O)O)c1)[C@H](C(C)=O)c1ccc(O)cc1	1602622	SQTDYMQRTGUSGR-ZWKOTPCHSA-N	312.365	3.957	0	50	DHAA	biogenic,in-vitro
COc1ccccc1/C=C/C(=O)Nc1ccc(OC(F)F)cc1	3609201	JLVRIMGXRBPWOH-IZZDOVSWSA-N	319.307	3.949	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccccc1OC[C@@H]1CCCO1	10155804	CJYRJLIDYSZFNV-HNNXBMFYSA-N	312.369	3.888	0	50	DHAA	
O=C(Nc1ccccc1OC[C@@H]1CCCO1)NC1CCCCC1	10155970	XBKATECWVHZMRL-HNNXBMFYSA-N	318.417	3.699	0	50	DHAA	
CCCSc1nc2c3c(sc2c(=O)[nH]1)C[C@](C)(CC)OC3	11328250	OPHLVKGFJCPXCT-HNNXBMFYSA-N	324.471	3.728	0	50	DHAA	
Cc1c(C)n(Cc2ccncc2)c2nc3c(c(N)c12)CCCCC3	12325109	AKVARBPPRZMTIS-UHFFFAOYSA-N	320.440	3.948	0	50	DHAA	
COc1cc(OC)c2c(C)cc(N3CCCCCC3)nc2c1	16667832	IWDMMVQKPKMGIY-UHFFFAOYSA-N	300.402	3.941	0	50	DHAA	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccccc1-c1ccccc1	18245009	HSUUAVPLNLLZLJ-IRXDYDNUSA-N	303.361	3.809	0	50	DHAA	
C[C@H]1CN(CCOc2ccccc2-c2ccccc2)C[C@H](C)O1	20167238	NHWONOABSYXUBC-IRXDYDNUSA-N	311.425	3.842	0	50	DHAA	
COc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1	20724268	MISGJIKOJKDANV-UHFFFAOYSA-N	309.344	3.903	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2nccc3ccccc23)c1	55060905	MZLVWENVAAOWMC-HNNXBMFYSA-N	319.408	3.641	0	50	DHAA	
Fc1cc(CN2CC(c3ccncc3)C2)ccc1C(F)(F)F	71747646	SWUNKSGCZUSDEA-UHFFFAOYSA-N	310.294	3.839	0	50	DHAA	
Cc1ncoc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1	71763008	CNGDKZVWYGHSII-OAHLLOKOSA-N	316.376	3.607	0	50	DHAA	
CCCCCc1nccc(-c2ccc(OCC)c(C(=O)O)c2)n1	71763202	QZZQHNLRLUBWLJ-UHFFFAOYSA-N	314.385	3.973	0	50	DHAA	
CCCOc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2C(C)C	72115409	WJHCHEGDWVWEOP-AWEZNQCLSA-N	313.401	3.727	0	50	DHAA	
C[C@H](CN1CCN(Cc2cccc(Cl)c2)CC1)C(F)(F)F	72121820	NAHRPSYHARYKKD-GFCCVEGCSA-N	320.786	3.656	0	50	DHAA	
CC(C)c1nc(CN(C)C(=O)CCOc2ccccc2)cs1	82108591	HTLMSRIKNXGHBB-UHFFFAOYSA-N	318.442	3.694	0	50	DHAA	
CCn1ccnc1C1CCN(Cc2c(F)cccc2F)CC1	91951396	YRVXUOZWFDHQJI-UHFFFAOYSA-N	305.372	3.561	0	50	DHAA	
Cc1nn(C)c2nc(N3CCCC[C@H]3c3nccs3)sc12	95518952	UMOVCOXEIDONPZ-JTQLQIEISA-N	319.459	3.526	0	50	DHAA	
CC[C@]1(O)c2ccccc2[C@@H](c2ccccc2)[C@@]1(C)CN(C)C	96027196	HLOMJYSWLVTBHK-NJYVYQBISA-N	309.453	3.998	0	50	DHAA	
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2	103477124	CWSNMGQUGUMPII-BDFQZXNOSA-N	309.409	3.912	0	50	DHAA	
O=C1CCc2cc(-c3csc([C@H]4CCCO4)n3)ccc2N1	136490306	LHUQWFLOWUHFMQ-CQSZACIVSA-N	300.383	3.546	0	50	DHAA	
COC(=O)[C@H](N[C@@H](C)c1ccc2c(c1)CCCC2)c1cccnc1	152116320	VFSAOFONXCAAQQ-IFXJQAMLSA-N	324.424	3.525	0	50	DHAA	
O=C(c1cnccn1)N1CC2(CCCC2)c2cccc(Cl)c21	170612207	IEDFAJANDPJJDR-UHFFFAOYSA-N	313.788	3.602	0	50	DHAA	
C[C@@H]1c2ccccc2CCN1C(=O)Nc1ccc2c(c1)OCO2	171683186	YYDDAQREVNGVNW-GFCCVEGCSA-N	310.353	3.567	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)N[C@H]3CCCC3(C)C)c2)no1	176926445	KULAOQSXBIKUSV-AWEZNQCLSA-N	314.389	3.745	0	50	DHAA	
Cc1cnc(CNc2cccc(OC[C@@H]3CCCO3)c2)s1	179948596	ZFKSNWOYHOQEID-HNNXBMFYSA-N	304.415	3.621	0	50	DHAA	
Fc1cc(Cl)cc(CN2CCC(CCn3cccn3)CC2)c1	216178234	CHSKOWSPRJRRLN-UHFFFAOYSA-N	321.827	3.978	0	50	DHAA	
CC(C)c1ccsc1C(=O)N1CCC[C@H](CCC(=O)O)C1	236811456	MWHASOLQQYZEJA-GFCCVEGCSA-N	309.431	3.589	0	50	DHAA	
O=C(O)[C@H]1CC[C@H](C(=O)c2ccccc2C(F)(F)F)CC1	242400271	ASWJFVBNTORNNT-MGCOHNPYSA-N	300.276	3.779	0	50	DHAA	
C[C@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(C(=O)O)=CC[C@H]12	257346544	PMVFYJLNDAMKPJ-BOMIMWLXSA-N	316.441	3.931	0	50	DHAA	
Cc1c(C(=O)N2CC[C@H](c3ccccc3Cl)C2)ccn1C	299783743	XZZXNELQRGHVPU-ZDUSSCGKSA-N	302.805	3.617	0	50	DHAA	
CC(=O)c1cc(C(=O)N2CCc3c(Cl)cccc3C2)cs1	340601643	BTUHZYFCQABLAY-UHFFFAOYSA-N	319.813	3.803	0	50	DHAA	
C[C@H](CCO)NCc1cnn(C2CCCC2)c1-c1ccccc1	421362931	KFHBLISISHAVDW-OAHLLOKOSA-N	313.445	3.526	0	50	DHAA	
Cc1ccc(-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c(Cl)c1	584890433	LYUGHJLZQRWSLC-OAHLLOKOSA-N	315.800	3.834	0	50	DHAA	
CC(C)(NCc1nnc(-c2ccccc2)s1)[C@@H]1CCCCO1	879406415	NTLBORPRGAOYQO-AWEZNQCLSA-N	317.458	3.642	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N3CCC[C@@H](CO)CC3)c2)c1	908451876	MUDCOBHKZKHNGS-QGZVFWFLSA-N	323.436	3.897	0	50	DHAA	
FC(F)Oc1ccc(CN2CCCC[C@H]2c2ncccn2)cc1	952883199	VEVJOWJSUOXAHP-HNNXBMFYSA-N	319.355	3.805	0	50	DHAA	
Clc1ccc2nc(NCc3noc(C4CC4)n3)sc2c1	1506427530	KGUHUDGLBOLOGF-UHFFFAOYSA-N	306.778	3.822	0	50	DHAA	
c1ccc2c(c1)sc1c(CN3CC[C@@H]4CNC[C@@H]43)cccc12	1565529133	CDFZLCDCMVKPGU-DYVFJYSZSA-N	308.450	3.848	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H](c1nc(-c2ccoc2)no1)C1CCC1	1615553137	UOVUGNUMOOMLLY-GFCCVEGCSA-N	319.361	3.696	0	50	DHAA	
COC(C)(C)c1ccc(-c2ccc3[nH]nc(C(=O)O)c3c2)cc1	1875357278	ZIYHHPDRUCLVAH-UHFFFAOYSA-N	310.353	3.810	0	50	DHAA	
COc1cc2c(-c3ccc4c(O)nccc4c3)cn(C)c2cn1	2325862747	GRQNNHVNPDWDOD-UHFFFAOYSA-N	305.337	3.503	0	50	DHAA	
COc1ccc(C(=O)n2nc(C)cc2Nc2ccccc2)cc1	432755	LLIDJFAPQTUFDW-UHFFFAOYSA-N	307.353	3.632	0	50	DHAA	
Cc1ccc(CNS(=O)(=O)c2ccc(CC(C)C)cc2)cc1	470185	ZNYJOJJZKXENEV-UHFFFAOYSA-N	317.454	3.672	0	50	DHAA	
NNc1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1	2554075	OCIWSXCVJKIAKX-UHFFFAOYSA-N	323.105	3.755	0	50	DHAA	
Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21	2602689	YWTRGAAMRFWJOR-UHFFFAOYSA-N	308.410	3.752	0	50	DHAA	
O[C@H](CN(Cc1ccccc1)Cc1ccccc1)C(F)(F)F	5768902	WMHVXNPTZAJEOB-MRXNPFEDSA-N	309.331	3.612	0	50	DHAA	
CCCC[S@@](=O)[C@H]1CCCC[C@H]1OC(=O)c1ccccc1	5825282	MJWQPVCTXDHHDO-XFQAVAEZSA-N	308.443	3.703	0	50	DHAA	
CCN(CC)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1	6700911	VEICATANLBUDBW-UHFFFAOYSA-N	313.353	3.746	0	50	DHAA	
CC(=O)c1cccc(NC(=S)NCCc2ccc(F)cc2)c1	13496777	KEQQMHADCZMDJA-UHFFFAOYSA-N	316.401	3.557	0	50	DHAA	
CCCC[C@@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1	17031998	HUBCKCNNXUCLHV-GFCCVEGCSA-N	309.406	3.867	0	50	DHAA	
CC[C@@]1(CO)CCCN(c2ncc(C(F)(F)F)cc2Cl)C1	32581768	WBLKHMSAHXCCPI-CYBMUJFWSA-N	322.758	3.743	0	50	DHAA	
Cc1cc(C)n(CCCc2nc(C3CC3)nn2-c2ccccc2)n1	65456946	FDCNHIAMSVMUIU-UHFFFAOYSA-N	321.428	3.591	0	50	DHAA	
Cc1nc[nH]c1CN1CCCC[C@@H]1c1ccc(CN(C)C)cc1	72408261	OJCIQHIFIPCNJT-LJQANCHMSA-N	312.461	3.507	0	50	DHAA	
Cc1ccc(Oc2ccc(C(=O)N3CCCC[C@H]3C)cc2)nn1	72437393	LVZGGDPYOUEHFT-CQSZACIVSA-N	311.385	3.592	0	50	DHAA	
CCCCn1ccnc1C1CCN(C(=O)C2CCCCC2)CC1	95522446	NVBVBLGIRGVBPK-UHFFFAOYSA-N	317.477	3.970	0	50	DHAA	
CCCOc1ccccc1[C@@H](C)NC(=O)c1csc(C)n1	96141798	QKZFQUYWUUPFQZ-LLVKDONJSA-N	304.415	3.731	0	50	DHAA	
Cc1conc1NS(=O)(=O)c1c(C)cc(C(C)(C)C)cc1C	153484503	YUJBWRFIPNOSAV-UHFFFAOYSA-N	322.430	3.698	0	50	DHAA	
Cc1ccc(F)cc1C(=O)N1CCOc2ccc(Cl)cc2C1	215941754	BVUMUORLTFDCGG-UHFFFAOYSA-N	319.763	3.822	0	50	DHAA	
Cc1nc(CC(C)C)oc1C(=O)N[C@H]1CCCc2occc21	241383432	MVIHQGNFKVUWSX-ZDUSSCGKSA-N	302.374	3.582	0	50	DHAA	
CS(=O)(=O)c1ccc(CSC2=Nc3ccccc3C2)cc1	253416139	XGENHKZIQOZSHN-UHFFFAOYSA-N	317.435	3.610	0	50	DHAA	
O=C(c1ccc(-c2ccccc2Cl)o1)N1CCC[C@H](O)CC1	294682022	FYGNXRYYINQDCN-LBPRGKRZSA-N	319.788	3.587	0	50	DHAA	
O=C(c1cncc(O)c1)N1CC2(CCCC2)[C@@H]1c1ccccc1	333968991	UFUJCXIQZICDMO-KRWDZBQOSA-N	308.381	3.545	0	50	DHAA	
Cc1ccc2nc([C@@H]3CCCN(c4nc(C)cnc4C)C3)[nH]c2c1	408228011	VETYIUNCGVATNU-OAHLLOKOSA-N	321.428	3.662	0	50	DHAA	
NC1(c2noc(-c3ccc(Cl)c(C(F)(F)F)c3)n2)CCC1	414644265	LYHDKCCVCXKUGP-UHFFFAOYSA-N	317.698	3.747	0	50	DHAA	
Cc1cccc([C@H](NC(=O)c2sccc2Cl)C2CC2)n1	584895173	ZUAXZCCTPFIIFO-CYBMUJFWSA-N	306.818	3.986	0	50	DHAA	
Cc1oc(C)c(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)c1C	685022456	LAHHVPPTLQWJDQ-UHFFFAOYSA-N	313.309	3.902	0	50	DHAA	
Cc1cc2ncc([C@@H](C)N[C@H]3CCSC(C)(C)C3)c(C)n2n1	903283778	NAUIITDUAKGIKE-OCCSQVGLSA-N	318.490	3.671	0	50	DHAA	
CC(C)(C)c1cc(Cn2nc3ccncc3c2C(F)(F)F)no1	952849364	OOYUQPLELIQODQ-UHFFFAOYSA-N	324.306	3.784	0	50	DHAA	
COc1cccc2c1OCC(CN(C)[C@@H](C)c1ccncc1)=C2	952975341	IZYCTELURBITAZ-AWEZNQCLSA-N	310.397	3.559	0	50	DHAA	
COc1cccc2ccc(N(C)CC[C@H]3CCCCO3)nc12	1529134081	PFULPJBCWJGANE-OAHLLOKOSA-N	300.402	3.639	0	50	DHAA	
COc1ccc(F)c(-c2nccn2CC[C@H]2CCCOC2)c1	1857679660	PLYOXUCABDOANC-CYBMUJFWSA-N	304.365	3.515	0	50	DHAA	
O=C(NCc1ccccc1C1CC1)c1c[nH]nc1-c1ccsc1	1875349206	QDJILHIOOOXCKG-UHFFFAOYSA-N	323.421	3.946	0	50	DHAA	
C=CC(=O)N(Cc1c(C)nn(C(C)(C)C)c1C)[C@@H](C)C(C)C	1875382030	OAPOHCNSVIGVFA-AWEZNQCLSA-N	305.466	3.814	0	50	DHAA	
C[C@H](c1ccc(-c2ncc3c(ncn3C)n2)cc1)N1CCCCC1	2100545294	NIZNOKUCBNGELK-CQSZACIVSA-N	321.428	3.577	0	50	DHAA	
C[C@]1(NC(=O)c2csc(C3CCCCC3)c2)CCC[C@@H]1O	2325840683	LDXGWKKEZWUUBG-RDJZCZTQSA-N	307.459	3.829	0	50	DHAA	
CC[C@@H]1CCc2c(sc(N)c2C(=O)NC2CCCCC2)C1	374866	PWAWLLVCZOVEEN-LLVKDONJSA-N	306.475	3.908	0	50	DHAA	
CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1C)CCC2	432432	MDBPMMYRLOSCHP-UHFFFAOYSA-N	314.410	3.756	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1	2620995	IYCYLZKERHTNJK-UHFFFAOYSA-N	319.364	3.754	0	50	DHAA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCC1	3216251	AFLQFSAXRLNXRJ-UHFFFAOYSA-N	308.740	3.679	0	50	DHAA	
CCCOc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1	6729104	CNNVTNCLZNWOCU-UHFFFAOYSA-N	318.461	3.514	0	50	DHAA	
CCCc1ccc(NC(=O)[C@@H]2C3CCC(CC3)[C@H]2C(=O)O)cc1	17053436	ILIKUTBESPAALJ-GMGZGELVSA-N	315.413	3.715	0	50	DHAA	
Cn1ccnc1-c1cccc(-c2ccn(C[C@H]3CCCCO3)n2)c1	19741637	RUKWONBISNODDO-QGZVFWFLSA-N	322.412	3.520	0	50	DHAA	
COC(=O)/C=C(/c1ccccc1)C(C(F)(F)F)C(F)(F)F	22018492	SBGHDBWGJWEWBV-CLFYSBASSA-N	312.209	3.984	0	50	DHAA	
Cc1ccc(C2(O)CCN(Cc3c(C)cc(C)cc3C)CC2)nc1	67692619	UPLCYKUIQVSSIN-UHFFFAOYSA-N	324.468	3.799	0	50	DHAA	
CCCc1nnc2sc(-c3ccc(-c4ccccc4)[nH]3)nn12	71774570	PLTAXFKHSNNEOE-UHFFFAOYSA-N	309.398	3.800	0	50	DHAA	
C[C@H]1C[C@@H](N(C)Cc2nccs2)CCN1Cc1ccccc1	135132345	GWOKUOYLVDTLMX-RDJZCZTQSA-N	315.486	3.628	0	50	DHAA	
CN(C)c1ccc(Cl)cc1NC(=O)c1cccn1C1CC1	181011999	GOFSHOBUKCCNJX-UHFFFAOYSA-N	303.793	3.795	0	50	DHAA	
CCc1nc(C)sc1C(=O)N(Cc1ccsc1)C1CC1	216326568	DXQWAFXOKSWANI-UHFFFAOYSA-N	306.456	3.880	0	50	DHAA	
FC(F)(F)c1cnc(N[C@H]2CCN3CCCC[C@@H]23)c(Cl)c1	222683580	MWUCWAYOQTVIDR-RYUDHWBXSA-N	319.758	3.793	0	50	DHAA	
C[C@H](c1ccccn1)N(C)CCC(=O)Nc1ccccc1Cl	244633391	GCEJDZIRDXWIGJ-CYBMUJFWSA-N	317.820	3.757	0	50	DHAA	
CCOc1cnc(-c2noc(-c3ccc(C(C)C)cc3)n2)cn1	445309572	IZZCZKVMLHLSHN-UHFFFAOYSA-N	310.357	3.716	0	50	DHAA	
Cc1ccc(OCC(=O)N2CC[C@@H](CC(C)(C)C)C2)c(C)c1	622673269	JKYWSAISRXMUCD-INIZCTEOSA-N	303.446	3.967	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)sc1C	630327823	WVFDWEFANPKAKO-UONOGXRCSA-N	315.394	3.805	0	50	DHAA	
C[C@@H](CC(=O)c1cccc(-c2ccc3c(c2)CCCO3)c1)C(=O)O	657206262	GBQOLHWAFPIALC-ZDUSSCGKSA-N	324.376	3.972	0	50	DHAA	
Clc1cnc(NCC[C@H]2CCCCN2C2CCCC2)nc1	670456180	MWLMNLJLEJGNPL-OAHLLOKOSA-N	308.857	3.729	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)N[C@H](C)C2=CCCCC2)c(Cl)c1	820588271	JUYQGYARUZUXGV-LLVKDONJSA-N	320.820	3.917	0	50	DHAA	
Cc1cc(C)c2cc(CNC[C@H]3CCC[C@@H](CO)C3)[nH]c2c1	952845952	SPRUZCRZKYKZTO-JKSUJKDBSA-N	300.446	3.673	0	50	DHAA	
Cc1ccc(CN(C)C(=O)c2ccc(Cn3cccc3)cc2)o1	1251650531	XSWRDCVQAYBJSO-UHFFFAOYSA-N	308.381	3.710	0	50	DHAA	
CC(C)N1CC[C@H](CN(C)Cc2cncn2C2CCCCC2)C1	1506410557	VKWYDIYJRDRODK-QGZVFWFLSA-N	318.509	3.550	0	50	DHAA	
CC1CCN(c2nc(O)c3c(n2)CC[C@H](c2ccccc2)C3)CC1	1775973504	TUZXWVRWZWBTKK-INIZCTEOSA-N	323.440	3.691	0	50	DHAA	
CC[C@H](Nc1ccc(C)c(N2CCNC2=O)c1)c1nccs1	1875285163	FEACJDIMZDVNCO-ZDUSSCGKSA-N	316.430	3.544	0	50	DHAA	
C[C@H](Nc1cccc(-c2n[nH]c3c2COCC3)c1)c1cccnc1	2325803328	AECYWKOBNXNCTR-ZDUSSCGKSA-N	320.396	3.718	0	50	DHAA	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCC1	137071	CVHAGXMPMIKOKO-SECBINFHSA-N	302.201	3.820	0	50	DHAA	
Cc1ccccc1OC(=O)COc1cccc(Br)c1	148526	YCZREHPMTQRGBZ-UHFFFAOYSA-N	321.170	3.742	0	50	DHAA	
CC(=O)N(C)c1ccc(NC(=O)/C(C)=C\c2ccccc2)cc1	466065	BUURWYJELLLRSF-YPKPFQOOSA-N	308.381	3.711	0	50	DHAA	
Cc1cccc(C)c1NS(=O)(=O)c1cccc2cccnc12	758730	BKMHHDNUXMSYAH-UHFFFAOYSA-N	312.394	3.652	0	50	DHAA	
Cc1cccc(C(=O)Nc2cccc(C(=O)NC3CCCC3)c2)c1	3612150	PHTFTEHLODKJQD-UHFFFAOYSA-N	322.408	3.920	0	50	DHAA	
O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccon1	4804882	PDESRSIJNDBHSK-UHFFFAOYSA-N	315.156	3.779	0	50	DHAA	
Cc1ccc(-c2cnn3c(NC[C@@H]4CCCO4)cc(C)nc23)cc1	5269205	OSLFLDLBTSLBSQ-INIZCTEOSA-N	322.412	3.604	0	50	DHAA	
CC[C@@H](CO)NCc1ccc(OCc2ccccc2)c(Cl)c1	10474349	KSZZCOCKBIZBTQ-INIZCTEOSA-N	319.832	3.780	0	50	DHAA	
CCOc1c(Cl)cc(CNC[C@H]2CCCO2)cc1Cl	10474503	RKRFXVCBJPNMJU-LLVKDONJSA-N	304.217	3.661	0	50	DHAA	
OC[C@]1(Cc2ccc(F)cc2F)CCCN(C2CCCCC2)C1	12429740	HWKMDFBFKIRHIC-IBGZPJMESA-N	323.427	3.915	0	50	DHAA	
COc1ccc(CCN(C)Cc2cccc(F)c2)cc1OC	19606944	WLMJQBWVWQTLSN-UHFFFAOYSA-N	303.377	3.517	0	50	DHAA	
CC[C@@H](C)N(Cc1ccc(C)cc1)Cc1nccn1CCOC	55392815	KHHBUAGXICZAMC-QGZVFWFLSA-N	315.461	3.639	0	50	DHAA	
COc1ccc(OC[C@@H]2CCCN(C(=O)C3CCCC3)C2)cc1	77322198	MVGQVFJTUGIBED-OAHLLOKOSA-N	317.429	3.503	0	50	DHAA	
CC(C)n1ccnc1C1CCN(C(=O)CC2CCCC2)CC1	91794368	OUZXMCHWXYHJOL-UHFFFAOYSA-N	303.450	3.750	0	50	DHAA	
C[C@H](NC(=O)c1coc2ccccc12)c1nc2ccccc2[nH]1	113048197	NGHNXXQXAQGVQS-NSHDSACASA-N	305.337	3.800	0	50	DHAA	
CP(C)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl	148723392	XIKUAKVCJMVXCI-UHFFFAOYSA-N	316.128	3.775	0	50	DHAA	
O=c1ccn(Cc2nc(C(F)(F)F)cs2)c2ccccc12	154364441	XPFQDQSLOGLZDT-UHFFFAOYSA-N	310.300	3.525	0	50	DHAA	
CC(C)CCOc1ccc(CNc2cccc(CO)n2)cc1	170607179	URHUTGYSKLKYNO-UHFFFAOYSA-N	300.402	3.611	0	50	DHAA	
Cc1nnc(C[S@](=O)[C@@H](C)c2ccc(Cl)cc2)n1C1CC1	194543532	WMRBLESCFFTGJN-CWKPULSASA-N	323.849	3.585	0	50	DHAA	
COc1cc2c(cc1CN(C)Cc1csc(C)n1)CCC2	215751870	BMFWIIAHJPHCHD-UHFFFAOYSA-N	302.443	3.581	0	50	DHAA	
O[C@H]1C[C@@H]([C@@H](Nc2nc3ccccc3o2)c2cccs2)C1	243885855	ACVYHTBIOGKRPX-JRPNMDOOSA-N	300.383	3.813	0	50	DHAA	
CC(C)n1ccc2c(OCC(=O)Nc3ccncc3)cccc21	252491306	LLNFPQVGPIRUJY-UHFFFAOYSA-N	309.369	3.635	0	50	DHAA	
Cc1ccccc1[C@@H](C)N(CC(C)C)C(=O)C1CCOCC1	253421330	ILDYWPLHTXAVOZ-MRXNPFEDSA-N	303.446	3.967	0	50	DHAA	
Cn1cc(-c2cccc(C(=O)N3CC[C@@H]4CCCC[C@H]4C3)c2)cn1	426668284	IWSZRXWFLPWBEJ-YJBOKZPZSA-N	323.440	3.739	0	50	DHAA	
O=C(N[C@@H](Cc1ccccn1)c1ccccc1)N1CCCCC1	775444063	DSZABGQWLANKTN-SFHVURJKSA-N	309.413	3.561	0	50	DHAA	
CC(C)c1nc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cs1	822512867	PQSXHWQQHBXEHA-JTQLQIEISA-N	302.399	3.842	0	50	DHAA	
CC(C)c1nc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cs1	822512868	PQSXHWQQHBXEHA-SNVBAGLBSA-N	302.399	3.842	0	50	DHAA	
CC[C@@H]1c2ccccc2CN1C(=O)Nc1cnn(CC2CC2)c1	930255738	OIALZFVVWSCOEB-QGZVFWFLSA-N	310.401	3.792	0	50	DHAA	
COc1cccc([C@@H](C)NC(=O)c2cccc3scnc23)c1	1353402129	OXWAYIDMYAWOLF-LLVKDONJSA-N	312.394	3.796	0	50	DHAA	
Cc1cc(C)c(NC(=O)N2CCC[C@]3(CCC[C@H]3O)C2)c(C)c1	1704342901	GEXXBWIVFATGBJ-VQIMIIECSA-N	316.445	3.771	0	50	DHAA	
CS[C@H](C)C(=O)Nc1c(Cl)cccc1Br	1775997348	CDAAXMZNQWVQNV-ZCFIWIBFSA-N	308.628	3.793	0	50	DHAA	
CCCCc1ncc(-c2nccn2[C@@H]2CCCN(CCC)C2)[nH]1	1857675783	JBVUMJFJWPWION-OAHLLOKOSA-N	315.465	3.663	0	50	DHAA	
Cc1ncc(C)c(N2C[C@H](C(C)C)O[C@H](c3ccccc3)C2)n1	1875248183	BMCBQINOXQLIPL-MSOLQXFVSA-N	311.429	3.696	0	50	DHAA	
Cc1ccccc1[C@H](C(=O)N1Cc2cnn(C)c2C1)C1CCCC1	1875274380	YXOOOWFWLBDQEZ-LJQANCHMSA-N	323.440	3.545	0	50	DHAA	
Cc1sc2ncnc(Nc3ccc4c(c3)OCCO4)c2c1C	87366	LSKZPPVOPZQUOS-UHFFFAOYSA-N	313.382	3.823	0	50	DHAA	
CC(C)(C)CC(=O)NC(=S)Nc1ccccc1C(F)(F)F	150278	YGWMEQRRWHWZGS-UHFFFAOYSA-N	318.364	3.955	0	50	DHAA	
O=C(Nc1cccc(Cl)c1Cl)[C@H]1CCCC[C@H]1C(=O)O	294155	YWMOHGQQVHRBJF-DTWKUNHWSA-N	316.184	3.823	0	50	DHAA	
O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1	432094	OSPHJMBEJMGAQA-UHFFFAOYSA-N	317.348	3.930	0	50	DHAA	
COC(=O)c1sccc1NC(=O)c1cc2c(s1)CCCC2	1055593	UTVAUYFTMRULHJ-UHFFFAOYSA-N	321.423	3.727	0	50	DHAA	
O=C(COc1ccccc1F)Nc1cccc(C(F)(F)F)c1	1117012	VKODPCLLCZUVLT-UHFFFAOYSA-N	313.250	3.862	0	50	DHAA	
COc1ccc(CCNc2nc3ccccc3s2)cc1OC	4279908	UIUONRDCOPVUPM-UHFFFAOYSA-N	314.410	3.968	0	50	DHAA	
COCCSc1ccccc1C(=O)Nc1cc(F)cc(F)c1	4740682	ORGXRYDKXKBWLA-UHFFFAOYSA-N	323.364	3.956	0	50	DHAA	
C[C@@H](O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1	4942992	UVHNYMJJPWUOMI-CQSZACIVSA-N	308.381	3.685	0	50	DHAA	
O=C1C[C@H](c2ccc(F)cc2)Cc2c1cnn2-c1ccccc1	4992918	OEZRUTXLWHEVML-CQSZACIVSA-N	306.340	3.924	0	50	DHAA	
CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1CN)C2	13401036	XDWGFIVVEJQCFN-BBWFWOEESA-N	309.837	3.914	0	50	DHAA	
Cc1ccccc1-c1cnnc(N[C@@H](C)Cc2ncccc2C)n1	15076906	PWUOHEWRVXQYSJ-HNNXBMFYSA-N	319.412	3.594	0	50	DHAA	
CC[C@H](C)n1ncc2[nH]c(-c3cccn3-c3cccnc3)nc21	19110618	YZUMASWJQYHEDA-LBPRGKRZSA-N	306.373	3.583	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCC[C@@H]2c2cc(C(C)C)on2)on1	21718969	WDAAWEXQANJMKF-CQSZACIVSA-N	317.389	3.887	0	50	DHAA	
Cc1ccccc1N1CCN(Cc2ccc(Cl)cc2)CC1	55543293	CVDHJIOCBZKQSE-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
COC[C@H](Nc1cc(C)nc(-c2ccccc2)n1)c1ccccn1	65490530	PGBWJORLXWOYJC-KRWDZBQOSA-N	320.396	3.647	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H](Sc2ccc(N)cc2)C1	117413703	OAVKNYSUDIAVPQ-CQSZACIVSA-N	308.447	3.760	0	50	DHAA	
CN(C)C(=O)c1ccc(CO[C@H]2CCCc3ccccc32)cc1	170604748	GBNDIPQDKZESDK-IBGZPJMESA-N	309.409	3.983	0	50	DHAA	
O=C(CC[C@@H]1CCCOC1)Nc1ccc(-c2ccccc2)cn1	175384276	OENQNIHBMFKITR-HNNXBMFYSA-N	310.397	3.894	0	50	DHAA	
CC1(C)CCC[C@@H]1NCc1ccc(Cn2ccccc2=O)cc1	177932874	IUJNSWOCSZUFJX-SFHVURJKSA-N	310.441	3.565	0	50	DHAA	
CC[C@@H]1Cc2ccccc2CN1C(=O)Cc1ccc(C)c(O)c1	186036679	LGCVCNTXNRYIBQ-GOSISDBHSA-N	309.409	3.607	0	50	DHAA	
C[C@H](CCc1ccc(OC(F)F)cc1)N[C@@H]1CCCC[C@H]1O	186797335	WWNLJIZNRPBARP-DAXOMENPSA-N	313.388	3.502	0	50	DHAA	
Cc1cc(-c2ncccc2NC(=O)c2c(C)noc2C)cs1	186887179	ZNHOXMGOILOSQN-UHFFFAOYSA-N	313.382	3.976	0	50	DHAA	
O=C(O)CCc1ccc(-c2ccc(NC3CCCC3)nn2)cc1	215567457	SMYQWUIPQDAREV-UHFFFAOYSA-N	311.385	3.515	0	50	DHAA	
Cc1cc(CC(=O)NC[C@H](c2ccccc2)C2CCCC2)on1	218889813	MFCMIBUQLSCGPO-GOSISDBHSA-N	312.413	3.616	0	50	DHAA	
Cc1nn(C)c(C)c1NC(=O)N1CCC[C@H]1C1CCCCC1	331576569	RPDWSPQUSHVZIX-HNNXBMFYSA-N	304.438	3.614	0	50	DHAA	
Cc1sc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1C	348174105	OVFACAUQPJWGTM-UHFFFAOYSA-N	323.381	3.681	0	50	DHAA	
CC[C@H](N[C@H](CO)Cc1ccc(F)cc1)c1ccc(F)cc1	358240007	PYNSICGQFJUPBL-ROUUACIJSA-N	305.368	3.609	0	50	DHAA	
O[C@@H]1CCN(Cc2c[nH]nc2-c2ccccc2)Cc2ccccc21	375241296	KLIGLPXXAAQRJZ-LJQANCHMSA-N	319.408	3.516	0	50	DHAA	
CSCCCNC(=O)N1CCC(Cc2ccc(F)cc2)CC1	426519251	LSCCEOWWJKWHSR-UHFFFAOYSA-N	324.465	3.543	0	50	DHAA	
CSC[C@@H]1CCCN1C(=O)Cc1coc2cc(Cl)ccc12	599695738	VGTLOBNZACERQC-ZDUSSCGKSA-N	323.845	3.983	0	50	DHAA	
O=C(Nc1ccccc1-c1nccs1)[C@@H]1CCCc2n[nH]cc21	1181504593	BSEKZAALWWRDBQ-LLVKDONJSA-N	324.409	3.592	0	50	DHAA	
COc1ccc(-c2cc(C)ccc2N2CCOC2=O)cc1F	1506427354	LBJWWEOYCYZKKP-UHFFFAOYSA-N	301.317	3.766	0	50	DHAA	
Cc1cc(CN[C@@H]2CCCc3ccc(Br)cc32)no1	1614998287	RDMRFYUOTNPNDY-OAHLLOKOSA-N	321.218	3.913	0	50	DHAA	
CC(C)c1nc(O)ccc1C(=O)N[C@H](C)CCc1ccccc1	2100536905	FACAANHDHQPMRN-CQSZACIVSA-N	312.413	3.662	0	50	DHAA	
c1cc([C@H]2CCCCN2Cc2ccn(C3CCCCC3)n2)n[nH]1	2325790879	RTHULYALIOXIIU-GOSISDBHSA-N	313.449	3.839	0	50	DHAA	
COc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1OC	35852	XJSXKUVHNQWOPH-UHFFFAOYSA-N	309.321	3.617	0	50	DHAA	in-vitro
COc1cccc([C@@H]2CC(=O)Nc3cc(C)c(C)cc32)c1OC	80314	OTMHMSOYWFJMBN-AWEZNQCLSA-N	311.381	3.795	0	50	DHAA	
CN1CCN(C(=O)N2c3ccccc3C=Cc3ccccc32)CC1	198608	GNAMAIJQLFYMPO-UHFFFAOYSA-N	319.408	3.676	0	50	DHAA	
Cc1ccc(-c2cc(N)n3nc(-c4ccccc4)cc3n2)cc1	305012	KNSIWVDMWOVDMU-UHFFFAOYSA-N	300.365	3.954	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC(C)C)cc2)c(OC)c1	308294	IAWRAMOHLZOWCA-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
CCCc1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1	465061	HMZVZPZJIJUGPR-UHFFFAOYSA-N	304.342	3.606	0	50	DHAA	
O=C(CC[C@H]1COc2ccccc2O1)Nc1ccccc1Cl	528629	VDNHXCGUUUHVBK-LBPRGKRZSA-N	317.772	3.899	0	50	DHAA	
FC(F)(F)c1ccccc1NC(=S)NCc1cccnc1	609302	MMWLSBJVPGRSBO-UHFFFAOYSA-N	311.332	3.587	0	50	DHAA	
O=C(Nc1ccc(Br)cc1Cl)c1ccco1	1054906	FJVJYDYRBANKBZ-UHFFFAOYSA-N	300.539	3.948	0	50	DHAA	
CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1OC	1077518	XRRHYKHLLUGNCV-UHFFFAOYSA-N	319.788	3.677	0	50	DHAA	
CCOC(=O)[C@@H](C)Sc1ncc(-c2ccc(Cl)cc2)cn1	1397663	OJPNKQSLSRVERW-SNVBAGLBSA-N	322.817	3.841	0	50	DHAA	
CC1(C)C[C@@](C)(c2ccccc2)c2cccc3c2N1C(=O)C3=O	1826607	DHDFJDUZCZOELC-FQEVSTJZSA-N	305.377	3.704	0	50	DHAA	biogenic
O=C(O)c1cc(-c2cccs2)nn1-c1cccc(Cl)c1	2522283	SZZHAVDDSRRPIB-UHFFFAOYSA-N	304.758	3.952	0	50	DHAA	
COc1ccc(OC)c(CNCCc2c[nH]c3ccccc23)c1	2903417	DSAQIRIJRRTCRL-UHFFFAOYSA-N	310.397	3.517	0	50	DHAA	
O=S(=O)(Nc1cccc(Cl)c1Cl)c1ccc(F)cc1	4010877	LJBNWGQVMDSGEJ-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
O=[P@](O)(O[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1	4984832	PGQVKIUJJMTASN-ZDUSSCGKSA-N	316.215	3.818	0	50	DHAA	
CCN(CC)C(=O)c1cc(-c2ccccn2)nc2ccccc12	5520643	XEROSUJOOJYGIK-UHFFFAOYSA-N	305.381	3.779	0	50	DHAA	
Cc1ccc(CNS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1	5541192	LNCPWGIIXGFVGY-ZHACJKMWSA-N	321.829	3.739	0	50	DHAA	
Clc1cccc(-c2nc(-c3ccc4c(c3)OCO4)no2)c1	6728804	WELQJLJBQISLCR-UHFFFAOYSA-N	300.701	3.786	0	50	DHAA	
O=C(c1cccc2ccccc12)[C@H]1CCCN(Cc2cc[nH]n2)C1	11818891	YNRRRCANZWHODV-INIZCTEOSA-N	319.408	3.658	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1	12138373	VFFBRHYCWBCFNA-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
CSc1ccc(CN2CCN(C3CCCCC3)CC2)cc1	19363964	IXGVAWRSYYYDKR-UHFFFAOYSA-N	304.503	3.859	0	50	DHAA	
COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)ccc1O	23279620	LIYWCZOKNCNVPG-UHFFFAOYSA-N	321.420	3.961	0	50	DHAA	
COc1ccc(Cn2nccc2NC(=O)c2cccc(C)c2)cc1	28293624	RZSKSDZDKYTFDE-UHFFFAOYSA-N	321.380	3.501	0	50	DHAA	
CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2C1	35270084	SZIPGDGOBMFCEH-UHFFFAOYSA-N	312.207	3.742	0	50	DHAA	
CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@@H]2CCOC2)c1	40864221	IXURVUHDDXFYDR-GFCCVEGCSA-N	314.328	3.685	0	50	DHAA	
CS[C@@H](C)CCN1CCC(n2cc(C3CCCC3)nn2)CC1	55414706	VZOMXQQDGILGTR-AWEZNQCLSA-N	322.522	3.714	0	50	DHAA	
Cc1c(CO)cccc1-n1ccnc1-c1c(F)cc(F)cc1F	67675987	PHOABOLNFVUEIO-UHFFFAOYSA-N	318.298	3.757	0	50	DHAA	
CCc1ncc2c(n1)CN(c1nc3cc(C)ccc3cc1C)C2	67756269	NZXATBCRXNRVDJ-UHFFFAOYSA-N	304.397	3.724	0	50	DHAA	
Cc1nc2n(n1)[C@@H](c1cc(F)cc(F)c1)C=C(c1ccccc1)N2	100136851	XEOKFYQBIXLWPZ-QGZVFWFLSA-N	324.334	3.921	0	50	DHAA	
c1ccc2c(-c3nnc(SCCn4cccn4)o3)cccc2c1	126951873	VSCLKGGUMIVGSO-UHFFFAOYSA-N	322.393	3.879	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cnn(-c2ccccc2F)c1C	129558133	RWGBLYRCXADBQP-UHFFFAOYSA-N	309.344	3.881	0	50	DHAA	
Cc1ccc(-c2csc(NC(=O)[C@]3(C)CCCO3)n2)s1	153980713	YKXKMMAJCHOQAN-AWEZNQCLSA-N	308.428	3.688	0	50	DHAA	
COc1ccc(-c2ccncc2)cc1CNc1nnc(C(C)C)o1	187599522	ICBXETMASJINDU-UHFFFAOYSA-N	324.384	3.876	0	50	DHAA	
Brc1cncnc1N1CCCC[C@H]2CCCC[C@H]21	230207109	MQQLUAOERQWREA-DGCLKSJQSA-N	310.239	3.788	0	50	DHAA	
C[C@H]1C[C@@H](C)C[C@H](CCS(=O)(=O)Cc2cscn2)C1	242339131	ZFDOPULXCLJELU-ITGUQSILSA-N	301.477	3.520	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](NCc2ccc(F)cc2)CC1	255190008	UJAWPDHOXGWNBN-WKILWMFISA-N	322.424	3.751	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)CSC[C@@H]2CCCCO2)o1	265209247	ACTFYLLWPHFAQT-LSDHHAIUSA-N	323.458	3.554	0	50	DHAA	
CC1(C)Cc2cccc(CNCc3noc4c3CCCC4)c2O1	367957633	MMIBFGKZKGGKHX-UHFFFAOYSA-N	312.413	3.557	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)c(C)s1	630327716	SOOQSVPHDSSFFO-LSDHHAIUSA-N	315.394	3.805	0	50	DHAA	
CCOc1ccc([C@@H](CC)NC(=O)c2ccn(C(F)F)n2)cc1	822656477	NMEGAUFQWCXICT-CYBMUJFWSA-N	323.343	3.558	0	50	DHAA	
Clc1ccc(Oc2cccc(CN3CCOCC3)c2)cc1	825548905	KUSZJIHOQJASDY-UHFFFAOYSA-N	303.789	3.965	0	50	DHAA	
O=C1CCCc2cc(NCc3nc(Cl)cs3)ccc2N1	877160692	TZXSQWXZZMYRMY-UHFFFAOYSA-N	307.806	3.683	0	50	DHAA	
FC(F)Oc1ccc(CN2CCCC[C@@H]2c2ncccn2)cc1	952883212	VEVJOWJSUOXAHP-OAHLLOKOSA-N	319.355	3.805	0	50	DHAA	
Cc1ccccc1C(=O)Nc1cnn(-c2ccc(F)cc2)c1C	1130718753	JKMMFCBNRCSQKW-UHFFFAOYSA-N	309.344	3.881	0	50	DHAA	
C/C(=C\C(=O)Nc1ccc(Nc2ncccn2)cc1)c1ccco1	1297261287	NIMWHTTWEQHCBH-OUKQBFOZSA-N	320.352	3.855	0	50	DHAA	
O=C1CCc2ccccc2CN1Cc1ccccc1OC(F)F	2356164208	JPEKZBDZMPWTGI-UHFFFAOYSA-N	317.335	3.763	0	50	DHAA	
O=c1oc2cc(OCc3ccc(F)cc3)ccc2c2c1CCC2	123043	JQRTYSCTPRCTEF-UHFFFAOYSA-N	310.324	4.000	0	50	DHAA	
COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCC3)n2)cc1	213224	DRPFREYMSNHRPT-UHFFFAOYSA-N	323.318	3.771	0	50	DHAA	
Cc1ccc(C(=O)COC(=O)c2cc(Cl)ccc2O)cc1C	233171	QSDIZBVCABUEFT-UHFFFAOYSA-N	318.756	3.702	0	50	DHAA	
C[C@@H](CCc1ccccc1)NC(=O)/C=C/c1ccc2c(c1)OCO2	318040	BKHOZTACONAJEC-PABFRNLHSA-N	323.392	3.566	0	50	DHAA	
CCN(CC)CCCCOc1ccccc1Br	2885633	KMRDXRSZSMXZHY-UHFFFAOYSA-N	300.240	3.950	0	50	DHAA	
COc1ccccc1OCCOCCOc1ccc(Cl)cc1	2984822	PUHRVKBBACBNNV-UHFFFAOYSA-N	322.788	3.823	0	50	DHAA	
CCSc1nnc(NC(=O)CCCc2ccccc2)s1	4803494	VYEUUDZEFHTMNF-UHFFFAOYSA-N	307.444	3.612	0	50	DHAA	
CCCOc1ccccc1C(=O)Nc1nnc(SCC)s1	5051126	LGCBKDRDGUQLRQ-UHFFFAOYSA-N	323.443	3.691	0	50	DHAA	
Cc1c(C(=O)c2sc3ncccc3c2N)c2ccccc2n1C	9295519	VJDVSJPPCVVRGH-UHFFFAOYSA-N	321.405	3.910	0	50	DHAA	
Cn1cc(/C=C2\N=C(c3ccccc3)OC2=O)c2ccccc21	12588880	PKAHZTBDGXLQJM-WJDWOHSUSA-N	302.333	3.523	0	50	DHAA	biogenic
Cc1cccc(C(C)(C)C)c1OCCOCCn1ccnc1	16193093	XTMPGZZFKLDKPS-UHFFFAOYSA-N	302.418	3.585	0	50	DHAA	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(Cl)cn1	16605071	OXYVDFDGPBCXGM-ZDUSSCGKSA-N	304.777	3.840	0	50	DHAA	
CCc1[nH]c(SCC(=O)Nc2cccc(Cl)c2)nc1C	20095068	BIFSOQLJOUAFCR-UHFFFAOYSA-N	309.822	3.665	0	50	DHAA	
COc1cc(N[C@H]2CCc3ccccc3C2)cc(OC)c1OC	23549735	ACFIDLHGFJLNON-HNNXBMFYSA-N	313.397	3.682	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@]12C(=O)CC[C@H]1C2(C)C	43762267	UYJUVLYJGWENSM-GUAITYKCSA-N	306.446	3.996	0	50	DHAA	
CC(C)CN(Cc1ccccn1)Cc1cccn1-c1cccnc1	55309585	JWLRTQADLJDKPP-UHFFFAOYSA-N	320.440	3.926	0	50	DHAA	
Cc1[nH]c2ccc(CNc3ncnc4onc(C)c34)cc2c1C	71388575	BNLHXYTWEMBWID-UHFFFAOYSA-N	307.357	3.636	0	50	DHAA	
Cc1ncsc1CCN(C)C(=O)c1scc2c1CCCC2	72479758	WMZPRWPJHIZFSL-UHFFFAOYSA-N	320.483	3.707	0	50	DHAA	
CC(C)n1ccnc1[C@@H]1CCCN(C(=O)c2cccs2)C1	95389022	WKJVMCXQAPCFBP-CYBMUJFWSA-N	303.431	3.545	0	50	DHAA	
O=c1[nH]c2c(s1)[C@@H]1c3ccccc3O[C@@H]3CCC[C@@H](S2)[C@H]13	170612855	RPODNVZRIFIAQZ-FDYHWXHSSA-N	317.435	3.604	0	50	DHAA	
Cc1nc(COc2cnn(C)c2)oc1-c1ccc(Cl)cc1	193519970	WJCSHGNRCGYYSX-UHFFFAOYSA-N	303.749	3.616	0	50	DHAA	
CCCn1ncc(CN2CCCC[C@H]2c2nccs2)c1C	214978273	ALWAEZNXLYXBNU-HNNXBMFYSA-N	304.463	3.785	0	50	DHAA	
CC(=O)c1cc(CN(C)Cc2n[nH]c3c2CCCCC3)cs1	215199573	XNJVNNUULFCTKN-UHFFFAOYSA-N	317.458	3.575	0	50	DHAA	
COCCC[C@@H]1CCCCN1Cc1c(F)cc(F)cc1F	215462950	NWGVFILNNDBZSW-ZDUSSCGKSA-N	301.352	3.885	0	50	DHAA	
O[C@H]1C[C@@H]([C@H](Nc2nc3ccccc3o2)c2cccs2)C1	243885857	ACVYHTBIOGKRPX-RWSFTLGLSA-N	300.383	3.813	0	50	DHAA	
CCOC(=O)C1=C(c2ccccc2Cl)N=C2SC=C[C@H]21	261506867	BUBXJBGDZGRPGZ-JTQLQIEISA-N	305.786	3.903	0	50	DHAA	
CCc1ccc(C(=O)N[C@H](c2cccc(C)n2)C2CC2)s1	299798799	VXOGNMDDKYSPHN-INIZCTEOSA-N	300.427	3.895	0	50	DHAA	
CCc1ccc(CN(C)C(=O)NCc2cnc(C)cc2C)cc1	455567873	ZXXWGBWCSWCMNS-UHFFFAOYSA-N	311.429	3.602	0	50	DHAA	
Cc1cccnc1[C@@H](NC(=O)CCCc1ccccc1)C1CC1	534634113	FHYYRRQAYKKLMF-FQEVSTJZSA-N	308.425	3.980	0	50	DHAA	
C[C@H](NC(=O)c1cc2cc(F)ccc2n1C)C1=CCCCC1	670463501	DFDJJKAFTZKZBF-LBPRGKRZSA-N	300.377	3.936	0	50	DHAA	
Cc1c[nH]nc1CN1CCC(c2ccnc3ccccc23)CC1	886225890	DLHCSFWIPXMHNP-UHFFFAOYSA-N	306.413	3.646	0	50	DHAA	
CCOc1ccc2ccccc2c1C(=O)N1CCCc2n[nH]cc21	935707753	AYHIYSCUUJHEKX-UHFFFAOYSA-N	321.380	3.555	0	50	DHAA	
Cc1nnc(CN2CCC(Sc3ccccc3C)CC2)s1	1506425681	QOLUSPORHLKIPQ-UHFFFAOYSA-N	319.499	3.912	0	50	DHAA	
Cc1ccc(CN(C)C(=O)C2(Nc3ccccc3)CCCC2)o1	1506425779	ROLZXAMAAFUKBW-UHFFFAOYSA-N	312.413	3.971	0	50	DHAA	
O=C(C[C@@H]1CCCO1)Nc1cccc([C@H](F)C(F)(F)F)c1	1615586506	OCWMFERMQYWRNF-AAEUAGOBSA-N	305.271	3.767	0	50	DHAA	
O=C(NCc1ccc2occc2c1)NC[C@@H]1CCC[C@@H](F)C1	1616044876	OAGHZJAJZFZBBK-IUODEOHRSA-N	304.365	3.760	0	50	DHAA	
FC(F)(F)c1ccccc1-c1nccn1CC[C@H]1CCOC1	1857738624	QGROPOHYVBCAMI-LBPRGKRZSA-N	310.319	3.996	0	50	DHAA	
Cc1nc(CCN[C@@H](C)c2cnc3ccccc3n2)sc1C	2325773804	GWKZSDKYAKPCPT-LBPRGKRZSA-N	312.442	3.596	0	50	DHAA	
CCC(=O)N(C)c1ccc(NCc2ccnc3[nH]ccc23)cc1	2325854021	LCVJWAPEDDZGCP-UHFFFAOYSA-N	308.385	3.548	0	50	DHAA	
CCOC(=O)[C@H](C(=O)Nc1ccc(C)cc1)C1CCCCC1	129319	OSAIABBUSPOXTO-INIZCTEOSA-N	303.402	3.693	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)s1	1053541	AMYYQOBVIPBZGW-UHFFFAOYSA-N	314.410	3.545	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	1151038	UJOKOFCXXUTHFD-APHBMKBZSA-N	301.386	3.806	0	50	DHAA	
Cc1ccc(S(=O)(=O)NCc2ccc(C(C)C)cc2)cc1	2995713	BBCKFETXYGYWTL-UHFFFAOYSA-N	303.427	3.597	0	50	DHAA	
CCc1ccccc1N1C[C@@H](c2nc3ccccc3n2C)CC1=O	4384982	UQIOWOFZTAGIII-HNNXBMFYSA-N	319.408	3.656	0	50	DHAA	
Cc1cc(OC[C@H](O)CN2CCC[C@@H](C)C2)ccc1C(C)C	6556584	OJDWWRKFGQIMLD-NVXWUHKLSA-N	305.462	3.590	0	50	DHAA	
Cn1c(S)nnc1-c1cc(-c2ccccc2)nc2ccccc12	6861549	PNGGQIIUDMONRB-UHFFFAOYSA-N	318.405	3.986	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)c2cccc(C)c2)cc1	7408477	HHHDOLYVASCTII-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
CCCSc1nnc(NC(=O)c2cccc(Cl)c2)s1	8792846	BDENZGQIHSOJNG-UHFFFAOYSA-N	313.835	3.946	0	50	DHAA	
CC(=O)c1cccc(CN2CCC[C@@H](Nc3ccccc3)C2)c1	12320410	KKBYWNQBUZQRQI-HXUWFJFHSA-N	308.425	3.966	0	50	DHAA	
C[C@@H](NC(=O)c1cc2c(s1)CCCCCC2)[C@@H]1CCCO1	12383325	NPQLCAVGRVTOCS-OCCSQVGLSA-N	307.459	3.704	0	50	DHAA	
CCC(CC)C(=O)N1CCN(c2cc(Cl)ccc2C)CC1	13331794	CBFDOBXTAMDDOA-UHFFFAOYSA-N	308.853	3.733	0	50	DHAA	
Cc1cccc(CN2CCO[C@@H](CCCc3ccccc3)C2)n1	23337385	IRFKEDWCSZLEKZ-FQEVSTJZSA-N	310.441	3.614	0	50	DHAA	
O=C(Cc1cnc(-n2cccc2)s1)Nc1cccc(Cl)c1	32095394	XIKPICUYHOWABF-UHFFFAOYSA-N	317.801	3.768	0	50	DHAA	
COc1cc2c(cc1C(N)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12	43128345	YQJWOUQGXATDAE-ACNBBOPNSA-N	311.425	3.816	0	50	DHAA	investigational
Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1nc(C(C)C)cs1	67885077	LILBJILHYQXTJB-ZDUSSCGKSA-N	319.430	3.849	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cc(Cl)ncc1Br	95616452	QWEJGRRWQCPDSH-UHFFFAOYSA-N	307.575	3.845	0	50	DHAA	
CN(Cc1c[nH]c(CC2CCCC2)n1)Cc1nc2ccccc2[nH]1	97492610	RVVGOBJUTYSAHF-UHFFFAOYSA-N	323.444	3.651	0	50	DHAA	
COC[C@H]1CCCN(C(=O)c2occc2-c2ccc(F)cc2)C1	133664688	QKNLCRYNBJZARJ-ZDUSSCGKSA-N	317.360	3.584	0	50	DHAA	
Cc1noc(C2CC2)c1NC(=O)c1oc2c(c1C)C(=O)CCC2	154091410	ZDVDLPDAEBOORT-UHFFFAOYSA-N	314.341	3.533	0	50	DHAA	
C[C@H](c1ccon1)N(C)Cc1cnc(C2CCCCC2)nc1	215984211	RLNAMWAIJXFFQJ-CYBMUJFWSA-N	300.406	3.705	0	50	DHAA	
Oc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1	244858531	VMXHNZZITIRHFY-PMACEKPBSA-N	314.473	3.621	0	50	DHAA	
CCN(C(=O)c1cncc2ccccc12)[C@H]1CCOC(C)(C)C1	291582348	KMWQISHQVGUGMK-HNNXBMFYSA-N	312.413	3.655	0	50	DHAA	
CC(C)c1nc2c([nH]1)C[C@@H](C(=O)NCCC1=CCCCC1)CC2	299751006	PDBDAVWAHOHXTJ-HNNXBMFYSA-N	315.461	3.645	0	50	DHAA	
CC[C@@H]1CC[C@H](c2nnc([C@H]3CCO[C@@H]3c3ccccc3)o2)O1	299752447	UDSMGRADAWQYAR-QKPAOTATSA-N	314.385	3.945	0	50	DHAA	
CCCCN(CCCC)C(=O)Cc1nnc(-c2ccccc2)o1	408523490	SAQXDCCAQRGSKO-UHFFFAOYSA-N	315.417	3.708	0	50	DHAA	
O=C(O)CCc1ccc(-c2ccc(Cn3ccnc3)cc2)cc1	534590268	RDMFZSRWLRUOCN-UHFFFAOYSA-N	306.365	3.616	0	50	DHAA	
CC1CCC(N(C)C(=O)CSCc2cc(C3CC3)no2)CC1	596403477	RRZIQVNYTVOYDP-UHFFFAOYSA-N	322.474	3.822	0	50	DHAA	
Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCOCC2)o1	624941408	NYEVMIUNCSXBQC-UHFFFAOYSA-N	319.788	3.677	0	50	DHAA	
S=C(NC[C@@H]1CCCO1)Nc1cccc(-c2cccs2)c1	751027578	LJLHEKNHJNDBLU-AWEZNQCLSA-N	318.467	3.881	0	50	DHAA	
C[C@@H]1CCC(=O)N1c1ccc(NC(=O)c2cccs2)cc1	822376065	KUFQSZSBJMAFEA-LLVKDONJSA-N	300.383	3.516	0	50	DHAA	
CC(C)c1ccc(N(C)C(=O)c2cccc(CC(=O)O)c2)cc1	836740708	ATZPAGOGBYIGBV-UHFFFAOYSA-N	311.381	3.714	0	50	DHAA	
Oc1cc(F)c(-c2cc(N3CCCCC3)ncn2)cc1Cl	1245668995	FYJQFBSQQITESO-UHFFFAOYSA-N	307.756	3.632	0	50	DHAA	
CCCn1nc(C)cc1NC(=O)C1=Cc2ccccc2OC=C1	1529105527	FCVDHCKMTZYDCJ-UHFFFAOYSA-N	309.369	3.530	0	50	DHAA	
CCn1cnc(NC(=O)[C@@H](F)c2ccc(C(F)(F)F)cc2)c1	1875272611	STRTZHHIWXMMNN-LBPRGKRZSA-N	315.270	3.571	0	50	DHAA	
O=C(OCc1cncs1)[C@H]1CCC[C@H]1c1ccc(F)cc1	2325774703	JUYHJAYSVAEMRX-GJZGRUSLSA-N	305.374	3.909	0	50	DHAA	
COc1ccc2c(c1)CCC[C@H]2CN=c1[nH]ccc2cnccc12	2325854876	ZXCNLBOGGWPYRU-HNNXBMFYSA-N	319.408	3.592	0	50	DHAA	
Oc1c(F)ccc(-c2nc([C@@H]3CCc4ccccc43)no2)c1F	2325869692	YERKWDWDUKGESQ-LLVKDONJSA-N	314.291	3.799	0	50	DHAA	
CCOC(=O)[C@H](C)Sc1ncnc2sc3c(c12)CCCC3	97797	HTEKKKVZUFXISX-VIFPVBQESA-N	322.455	3.614	0	50	DHAA	
COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	176804	FCFZZVDTZKNEJR-UHFFFAOYSA-N	312.756	3.979	0	50	DHAA	
CNC(=O)c1cccc2c1[C@@H](C(=O)C(C)(C)C)c1ccccc1-2	398927	XVGZHSLXVPXXGM-KRWDZBQOSA-N	307.393	3.774	0	50	DHAA	
OCc1cn(-c2cccc(Cl)c2)nc1-c1ccc(F)cc1	2544969	KMUMIMSVDJBDKO-UHFFFAOYSA-N	302.736	3.824	0	50	DHAA	
O=C(NC1CCCCC1)N1CCC(Cc2ccccc2)CC1	2749024	AUFGUDUJWSDGSG-UHFFFAOYSA-N	300.446	3.983	0	50	DHAA	
O=C(NCc1ccc2c(c1)OCO2)c1csc2ccccc12	2764422	VIBIOHCYKVCPAU-UHFFFAOYSA-N	311.362	3.560	0	50	DHAA	
CCCNC(=O)c1ccccc1NC(=O)c1ccccc1Cl	2858108	SKFQSOBTPOHTJB-UHFFFAOYSA-N	316.788	3.732	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCCO3)cc1C	4750577	ZVNJZULZTKDSDS-AWEZNQCLSA-N	311.381	3.566	0	50	DHAA	
COc1ccc([C@@H]2CC(=O)c3cnn(-c4ccccc4)c3C2)cc1	4992911	CRENPWFPUSBENH-HNNXBMFYSA-N	318.376	3.794	0	50	DHAA	
CC(=O)c1cccc(NC(=S)NCc2ccc(F)cc2)c1	6297857	DROQMEXALRWAOY-UHFFFAOYSA-N	302.374	3.515	0	50	DHAA	
Cc1cc(N(C)C)n2nc(C)c(-c3ccc(Cl)cc3)c2n1	6760656	QHTKPENNPIAZJQ-UHFFFAOYSA-N	300.793	3.733	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1	12138847	CBWOZEGFFZAGTM-CYBMUJFWSA-N	317.433	3.669	0	50	DHAA	
C[C@H]1CN(Cc2cccn2-c2cccnc2)Cc2ccccc2O1	14980893	BSCFQFZZLCWBRB-INIZCTEOSA-N	319.408	3.655	0	50	DHAA	
COc1ccc(-c2cccc(-c3ccn(CCO)n3)c2)c(C)c1	20910017	MXKBUEHXFBGHRU-UHFFFAOYSA-N	308.381	3.526	0	50	DHAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)Cc1cccc(F)c1	63868699	BMBPSGBHOCCJEK-CQSZACIVSA-N	300.377	3.591	0	50	DHAA	
C[C@@H](c1ccc2ccccc2c1)N(C)C(=O)CCc1cnccn1	67871853	AFOWOVCWGXXQES-HNNXBMFYSA-N	319.408	3.782	0	50	DHAA	
Cc1c([C@@H]2CCOC(C)(C)C2)nc(N)c(C#N)c1-c1ccco1	67881165	FOGYGHPELHRASQ-GFCCVEGCSA-N	311.385	3.777	0	50	DHAA	
Cc1cc(C(=O)Nc2nc(-c3ccc(C)s3)cs2)no1	72615402	TVECPIVREICIOM-UHFFFAOYSA-N	305.384	3.729	0	50	DHAA	
c1cncc(Cn2cc(-c3ccccc3OC3CCCC3)nn2)c1	91745832	VYIJTSRNZADLMC-UHFFFAOYSA-N	320.396	3.710	0	50	DHAA	
Cc1cc([C@H]2CCCN2Cc2nc3c(s2)CCCC3)no1	97636596	GRAUVNAPTAPFLP-CQSZACIVSA-N	303.431	3.655	0	50	DHAA	
Cc1cccc(C(=O)N2CCSc3ncccc32)c1Cl	119143416	NOJWLMGOYYVQSR-UHFFFAOYSA-N	304.802	3.796	0	50	DHAA	
CCC1CCC(N(C(=O)C[C@H](C)[C@H]2CCCNC2)C2CC2)CC1	170677451	FTYUZMKFDZXRPN-NALMEZQBSA-N	320.521	3.972	0	50	DHAA	
CCOCCCC(=O)Nc1cccnc1-c1csc(C)c1	186887296	ITRCPDYINQVTEC-UHFFFAOYSA-N	304.415	3.874	0	50	DHAA	
O=C(O)c1ccc2nc(/C=C/c3cnc4ccccn34)sc2c1	225458250	OIZVIGFBVNDBSY-FNORWQNLSA-N	321.361	3.813	0	50	DHAA	
CCCc1sc(C(=O)N[C@H]2C[C@H](C)O[C@H](C)C2)cc1CC	245596907	LPOCGLOCFSVLHK-DABQJJPHSA-N	309.475	3.949	0	50	DHAA	
Cn1c(CN2CCCC[C@@H]3CCCC[C@H]32)nnc1C1CCC1	252536619	IZBGVAMXFZTFDB-GOEBONIOSA-N	302.466	3.627	0	50	DHAA	
C[C@]1(CO)[C@@H]2[C@H]3[C@@H]4[C@H]1[C@@H]1CC[C@@H]5[C@@H]1[C@H]4[C@@]1(C)[C@@H]3[C@@H]3[C@H]2CC[C@H]3[C@H]51	257356778	KFEAQKLKAFNUSY-UBICQYRXSA-N	310.481	3.671	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@]2(C)CC(C)C)cc1	297793142	RMKSFEGDZJVWOV-IBGZPJMESA-N	314.429	3.852	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1noc([C@H]2C[C@@H]2c2ccco2)n1	299739316	NGOFLATUCIXPTA-MNXVOIDGSA-N	302.374	3.852	0	50	DHAA	
Cc1cccc2nc(CN(C)C(=O)N[C@H](C)C3CCCC3)[nH]c12	534588321	NEHYAOBYFBJIQU-CYBMUJFWSA-N	314.433	3.591	0	50	DHAA	
Cc1nnc([C@H]2CCCN(Cc3cc(F)ccc3C)[C@H]2C)o1	886077881	QKXKCIPTNHAXPJ-LRDDRELGSA-N	303.381	3.594	0	50	DHAA	
Oc1cc(N2CCC[C@H](c3ccccc3)C2)c2ccncc2n1	1615585282	AJNKICBVSOFPTE-HNNXBMFYSA-N	305.381	3.719	0	50	DHAA	
CCc1nccc(-c2nccn2[C@@H](CC(C)C)c2cccnc2)n1	1857729097	VQLAFSJJUKULCA-KRWDZBQOSA-N	321.428	3.933	0	50	DHAA	
OC[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1cc(C(F)(F)F)ccc1F	2356168553	IJAAMDBRWCRNIE-OJNYZHBWSA-N	317.326	3.580	0	50	DHAA	
CCc1cc(=O)oc2c(C)c(O[C@H]3CCCCC3=O)ccc12	253035	CJQNLVBORGTWFJ-INIZCTEOSA-N	300.354	3.554	0	50	DHAA	
O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccnc1	257196	WHPVSPHJZFJDTM-UHFFFAOYSA-N	301.777	3.588	0	50	DHAA	
CCN(C#N)c1ccc(Cc2ccc(N(C#N)CC)cc2)cc1	348121	BRYSJOWIZLTGLA-UHFFFAOYSA-N	304.397	3.892	0	50	DHAA	
CC(=O)c1cc2c(cc1NC(=O)c1cccc(Cl)c1)OCO2	362981	FUDIUSZPIIGNBD-UHFFFAOYSA-N	317.728	3.524	0	50	DHAA	
CCOC(=O)Cc1nnc(Nc2cccc(C)c2)c2ccccc12	443014	JWYPANBPTOSYPD-UHFFFAOYSA-N	321.380	3.787	0	50	DHAA	
CCCC(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1	444497	MODSFFCQSXOAAH-UHFFFAOYSA-N	300.333	3.817	0	50	DHAA	
CC(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1	455399	KJVRAULJGRDFNU-UHFFFAOYSA-N	303.745	3.560	0	50	DHAA	
CC1(C)C[C@@H](C(=O)Nc2ccc(Br)cc2)CCO1	468302	ADSZPNMSCCQTBA-JTQLQIEISA-N	312.207	3.593	0	50	DHAA	
C[C@@H]1CCc2nc(NC(=O)c3ccc(F)c(F)c3)sc2C1	1506338	VZLDLRDTGAFUKP-MRVPVSSYSA-N	308.353	3.798	0	50	DHAA	
CCOC(=O)c1cc(-c2ccccc2)nn1Cc1ccc(F)cc1	2520663	KIYLSXORQGQIGJ-UHFFFAOYSA-N	324.355	3.914	0	50	DHAA	
O=C(C1CCC1)N1CCC[C@@H](CCc2ccc(F)cc2F)C1	12585878	XDGAEOHNJAGKKS-ZDUSSCGKSA-N	307.384	3.936	0	50	DHAA	
Cc1cnn([C@H](C)C2CC2)c1NC(=O)c1cc(C(C)C)no1	55041991	JIGJABMOZKUUGZ-LLVKDONJSA-N	302.378	3.526	0	50	DHAA	
COc1cc2c(c(OC)c1)[C@H](CCc1ccccc1)CC(=O)N2	65453656	PFJSUADESHRYEZ-CQSZACIVSA-N	311.381	3.762	0	50	DHAA	
Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(O)CC1	71765428	FFAKRKANOHKLBV-UHFFFAOYSA-N	322.408	3.760	0	50	DHAA	
c1ccc(-c2noc([C@@H]3CCCN3CCc3ccccn3)n2)cc1	77379634	BUSVBDUUBORULJ-KRWDZBQOSA-N	320.396	3.511	0	50	DHAA	
C[C@@H]1C(=O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21	101358462	FBSPYDKHZVACEY-XGIHMFCUSA-N	308.425	3.702	0	50	DHAA	
CCN(C(=O)c1nc(C(C)C)ncc1Cl)c1nc(C)cs1	152869113	CRHIIABQEBRSSM-UHFFFAOYSA-N	324.837	3.685	0	50	DHAA	
CCO[C@H](C)c1nc(-c2ccc3c(c2)CCC(=O)N3)cs1	174101529	FALUISUWYHCVOL-SNVBAGLBSA-N	302.399	3.792	0	50	DHAA	
Cc1csc([C@H](C)CNC(=O)CSc2ccccc2C)n1	185999662	MNSHSHODYPHFHX-GFCCVEGCSA-N	320.483	3.772	0	50	DHAA	
COc1cc(CN2CCc3c(cccc3NC(C)=O)C2)ccc1C	193787238	ZGFWFXCSHIHYIS-UHFFFAOYSA-N	324.424	3.520	0	50	DHAA	
Cc1c[nH]c([C@@H](C)NC(=O)c2ccccc2-c2ccccc2)n1	223951921	JPCCGOLNLKZBCZ-CQSZACIVSA-N	305.381	3.876	0	50	DHAA	
CC(C)(C)[C@@H]1CCCN(C(=O)c2ccc(-n3ccnc3)cc2)C1	225443942	BZQKFFNPAXDRNA-MRXNPFEDSA-N	311.429	3.771	0	50	DHAA	
CC(C)(C)[C@@H]1OCCC[C@@H]1CNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	242389380	ZWRAOQSHICYMBK-ZNFSNMQZSA-N	307.478	3.770	0	50	DHAA	
CC(C)(C)OC(=O)n1cc(Br)c2cc(N)ccc21	255187044	AYCOQEWRAJHBFU-UHFFFAOYSA-N	311.179	3.769	0	50	DHAA	
Cc1nn(C)c(C)c1C(=O)N(C)[C@H](C)c1cccc(Cl)c1	282651795	HKKGGXQDPXMQPZ-LLVKDONJSA-N	305.809	3.524	0	50	DHAA	
CC[C@H](C)n1nc(C(=O)Nc2cnc(C(C)(C)C)nc2)cc1C	330729481	JKXQKYAHHCWYOR-NSHDSACASA-N	315.421	3.502	0	50	DHAA	
Cc1c[nH]nc1CN1CC[C@H](c2cccc(C(F)(F)F)c2)C1	365613156	ALLDIHLCGPXRAX-ZDUSSCGKSA-N	309.335	3.726	0	50	DHAA	
CCCN(CC(C)C)C(=O)c1sc([C@H]2CCCOC2)nc1C	366416172	GYHGHWQWPSGNRG-AWEZNQCLSA-N	324.490	3.854	0	50	DHAA	
Cc1cc(C(F)(F)F)nc(N2CCC(c3ccncc3)CC2)n1	368895384	PSDQGZLAVGATAM-UHFFFAOYSA-N	322.334	3.583	0	50	DHAA	
Cc1ccc([C@H]2CCCN2C(=O)CCCCC(=O)O)cc1C	377581129	CTQIWFJOMWMQIA-MRXNPFEDSA-N	303.402	3.612	0	50	DHAA	
O=C(Nc1ccc(Br)nc1)C1CCC2(CC1)CC2	695667100	OHIDANLCSWDUPS-UHFFFAOYSA-N	309.207	3.753	0	50	DHAA	
c1ccc2c(c1)CC[C@H]2CNCc1cccnc1N1CCCC1	895319864	JIMPVSOISWGABN-KRWDZBQOSA-N	307.441	3.501	0	50	DHAA	
COc1cccc(-c2nccn2[C@H]2COc3ccccc32)c1OC	1857710174	KKSSOHJCOFZFCM-HNNXBMFYSA-N	322.364	3.549	0	50	DHAA	
CC(C)c1nccc(C(=O)NC[C@@]2(C)CCCC(F)(F)C2)n1	1875356153	HONCEYVKQVBFQH-HNNXBMFYSA-N	311.376	3.545	0	50	DHAA	
Cc1ccc(C)c(NC(=O)[C@@H]2CC[C@](C)(C(=O)O)C2(C)C)c1	48852	GUZKZSJIGLZHCM-SCLBCKFNSA-N	303.402	3.769	0	50	DHAA	
COc1ccccc1CC(=O)Nc1cc(Cl)ccc1OC	121820	PGYYUFLJAPLYLP-UHFFFAOYSA-N	305.761	3.538	0	50	DHAA	
O=C(NC1CCCCCCC1)c1ccc(Br)o1	235924	QHJMYECJBHGFHH-UHFFFAOYSA-N	300.196	3.885	0	50	DHAA	
CCc1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1	291910	QMASGHQEGHRBED-MRXNPFEDSA-N	322.408	3.549	0	50	DHAA	
COc1ccc([C@@H]2NN=C(c3ccc(C)cc3)S2)cc1OC	303039	JWBDUUGGKCBZSH-QGZVFWFLSA-N	314.410	3.709	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CC=CC[C@H]1C(=O)O	398699	YRHPZOHJQBKKAC-VHSXEESVSA-N	314.168	3.599	0	50	DHAA	
COc1ccc(OC)c(NC(=O)NCc2ccc(Cl)cc2)c1	610857	JWWVMEQFBQSQLW-UHFFFAOYSA-N	320.776	3.679	0	50	DHAA	
O=C(O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F	3975277	ZFKBWSREWJOSSJ-VIFPVBQESA-N	313.058	3.785	0	50	DHAA	in-vitro
O=C(Nc1cccc(OC[C@@H]2CCCO2)c1)c1ccc(F)cc1	10296483	GIGWWDIHSRSLBZ-KRWDZBQOSA-N	315.344	3.636	0	50	DHAA	
Cc1ccc(CCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc1	67649845	YSXOBDMWNHOFGD-UHFFFAOYSA-N	323.440	3.558	0	50	DHAA	
O=C(c1cccs1)[C@H]1CCCN(c2ccc3cc[nH]c3n2)C1	72143453	XLUCHHJJDOLPNE-ZDUSSCGKSA-N	311.410	3.724	0	50	DHAA	
CC(=O)N[C@@H](c1ccc(F)cc1)c1ccc(Br)cc1	85477091	PSKDXRNMWQZMIY-OAHLLOKOSA-N	322.177	3.814	0	50	DHAA	in-vitro
Cc1cc(N2C[C@@H](C)[C@](O)(C3CC3)C2)nc2cc3c(cc12)CCC3	91645265	NMPUCQSGJFMZAR-SZNDQCEHSA-N	322.452	3.629	0	50	DHAA	
Cc1cc2cc(C(=O)NC[C@H]3OCCc4ccccc43)ccc2o1	91690166	JQCRVHRFANSFKF-LJQANCHMSA-N	321.376	3.785	0	50	DHAA	
COc1cc(F)ccc1-c1cccc(OCCn2ccnc2)c1	96133612	IVCMAUHVHIIWLS-UHFFFAOYSA-N	312.344	3.777	0	50	DHAA	
CCCCNC(=O)c1ccc(-c2cccc(C(C)=O)c2F)o1	96162201	DPMIQQURQKCQKD-UHFFFAOYSA-N	303.333	3.818	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)[C@H](C)c3ccccc3)c2)n[nH]1	132326514	NOQLEOPUFYCGNJ-GFCCVEGCSA-N	306.369	3.522	0	50	DHAA	
COc1ccc2c(c1)OCC[C@@H]2N[C@H](C)c1cnc(C)s1	170056722	GWNXHFYUZMKKFN-YGRLFVJLSA-N	304.415	3.635	0	50	DHAA	
Cc1csc2c(N3CCCN(c4ccccc4)CC3)ncnc12	192517134	IMSBEQRLTIUCEB-UHFFFAOYSA-N	324.453	3.716	0	50	DHAA	
C[C@H](NCc1nc2ccccc2s1)c1ccc2c(c1)OCO2	192932602	WGERFLSROVIGKG-NSHDSACASA-N	312.394	3.876	0	50	DHAA	
CCOc1ccc([C@@H]2CCCN2c2ncnc3onc(C)c23)cc1	195506549	ZWMKSOBIGXQCDK-HNNXBMFYSA-N	324.384	3.666	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CCC[C@@H](C)C2)c1	195541589	JHZGVRGOFWFLNQ-SJORKVTESA-N	305.462	3.590	0	50	DHAA	
CCCc1ccc(CN2CCN(Cc3cccs3)CC2)o1	215060035	KSCSUGBHWVZSSJ-UHFFFAOYSA-N	304.459	3.611	0	50	DHAA	
C[C@@H](NC(=O)c1cccc2c1ccn2C)c1nc2ccccc2[nH]1	223225397	GFTJKTCNIBWSTO-GFCCVEGCSA-N	318.380	3.546	0	50	DHAA	
CC(C)[C@H](N)C(=O)NCc1ccccc1-c1ccc(Cl)cc1	236765523	PSTAENYGUSOYGN-KRWDZBQOSA-N	316.832	3.607	0	50	DHAA	
CN(CCC[C@H]1CCCO1)CCC(=O)Nc1ccccc1Cl	244724105	MNSXWVUMNBSGQR-AWEZNQCLSA-N	324.852	3.560	0	50	DHAA	
C[C@H](Sc1ncco1)C(=O)N1CCC[C@H]1c1cccs1	253430056	VKNDJLMGGWNOEK-QWRGUYRKSA-N	308.428	3.580	0	50	DHAA	
CN(C(=O)OC(C)(C)C)c1cc(Br)cnc1Cl	261493743	IJGGKOOUAKEJKY-UHFFFAOYSA-N	321.602	3.869	0	50	DHAA	
CC(C)(C)c1cnc(CCC(=O)N2CC3(CCC3)[C@@H]2C2CC2)o1	365782857	SWAPWQFXOSLIML-KRWDZBQOSA-N	316.445	3.696	0	50	DHAA	
Cc1c(CNC(=O)N2CCCO2)sc2ccc(Cl)cc12	460761639	ZSAPKZCDRZNIFK-UHFFFAOYSA-N	310.806	3.710	0	50	DHAA	
Cc1c(CN(C)C(=O)[C@H]2CCOC(C)(C)C2)[nH]c2ccccc12	584886459	WDZUSTACNDRWSM-AWEZNQCLSA-N	314.429	3.640	0	50	DHAA	
CC(C)c1nc(-c2noc(-c3snnc3C3CC3)n2)cs1	888101924	OUPVPXDBAMXWIY-UHFFFAOYSA-N	319.415	3.712	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H]2c2nc(-c3ccc(N)nc3)no2)cc1C	904155024	VTIYACHXGDOBDD-LSDHHAIUSA-N	306.369	3.602	0	50	DHAA	
CC[C@@H]1C=CCN1Cc1ccc(OC)c(CN(CC)CC)c1	952870030	QHBNGEOCFYYQFF-GOSISDBHSA-N	302.462	3.687	0	50	DHAA	
CCc1cnc(C)nc1NCC[C@H]1CCN(Cc2ccccc2)C1	1704299258	GYIBVIMFGBQMKI-SFHVURJKSA-N	324.472	3.672	0	50	DHAA	
CN(C)c1cc(C(=O)N[C@@H]2CC[C@H]3CC[C@H]2C3)c2ccccc2n1	1875357972	DSFCTBUZXKTYPN-JKIFEVAISA-N	323.440	3.609	0	50	DHAA	
c1cc(CSCCc2cnccn2)cc(OCC2CC2)c1	2325783614	LVECXUOOSYGEAN-UHFFFAOYSA-N	300.427	3.741	0	50	DHAA	
C[C@@H]1CCCC[C@@H]1CC(=O)N1CC(c2ccc(C(=O)O)cc2)C1	2325812781	GKPGAMYPHGBUMN-CZUORRHYSA-N	315.413	3.527	0	50	DHAA	
C[C@H](Cc1ccc(Cl)s1)NCc1cc2ccccn2n1	2325859232	RRAXEYGNHBFHMM-LLVKDONJSA-N	305.834	3.770	0	50	DHAA	
Cc1nc2c3c4c(sc3ncn2n1)C[C@H](C(C)(C)C)CC4	315950	PXUKJYQIYPKENN-SNVBAGLBSA-N	300.431	3.798	0	50	DHAA	
Nc1c(Br)cc(Br)c2ccccc12	400528	UYTVDHNTKCSQOF-UHFFFAOYSA-N	300.981	3.947	0	50	DHAA	in-vitro
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1	1492386	OQQVFCKUDYMWGV-UHFFFAOYSA-N	304.349	3.837	0	50	DHAA	in-vivo
Cc1ccccc1C(=O)c1cnn(-c2ccc(Cl)cc2)c1N	2522152	XEXLBKCHWXUDTJ-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C	2768959	GUKGRFQNMDQCTN-UHFFFAOYSA-N	302.424	3.786	0	50	DHAA	
Cn1cccc1C(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1	4085429	QFRGYAMRJMYSOX-UHFFFAOYSA-N	320.348	3.639	0	50	DHAA	
Nc1nc(NCc2ccccc2)sc1C(=O)c1ccccc1	4742827	ZXSFDMCCPHLEHU-UHFFFAOYSA-N	309.394	3.568	0	50	DHAA	
Cc1ccc(-c2noc(CN(C)C(=O)Nc3ccccc3)n2)cc1	6701640	UJUBQCKAPBUWBS-UHFFFAOYSA-N	322.368	3.709	0	50	DHAA	
COc1cccc([C@@H]2C[C@@H](c3cccc(C)c3)n3ncnc3N2)c1	13131266	KASQGAAHSIKCDG-ROUUACIJSA-N	320.396	3.741	0	50	DHAA	
COc1ccc(Cn2cnc3cc(Br)ccc32)cc1	16677929	YOZCHLFDJFGYEP-UHFFFAOYSA-N	317.186	3.856	0	50	DHAA	in-vitro
O=S(=O)(Nc1cc(C(F)(F)F)ccc1F)c1ccccc1	17054839	JEDBJRIEXZVNCM-UHFFFAOYSA-N	319.279	3.645	0	50	DHAA	
c1ccc(-n2cc(-c3ccnc(NCc4ccco4)n3)cn2)cc1	48389233	IUIGYWZWVBVQEL-UHFFFAOYSA-N	317.352	3.534	0	50	DHAA	
CCC[C@H](C)C(=O)Nc1ccc(OC)cc1NC(=O)C(C)C	55370878	OWBGLOMYDPAVTD-LBPRGKRZSA-N	306.406	3.664	0	50	DHAA	
CN(C)CCn1cc(-c2nc(C(C)(C)C)no2)c2ccccc21	109524241	DJXLSWXJETZULQ-UHFFFAOYSA-N	312.417	3.550	0	50	DHAA	
O=C(Cc1cnc2ccccc2c1)N1CCC[C@H]1c1ccco1	131090438	FRPBGBFUBJJUTJ-KRWDZBQOSA-N	306.365	3.734	0	50	DHAA	
Cc1ocnc1CNC(=O)C1(c2cccs2)CCCCC1	135558177	XMZPXZOWLKZABQ-UHFFFAOYSA-N	304.415	3.563	0	50	DHAA	
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cc2ccncc2)cc1	171785703	RAGPUMKHKYEQLP-UHFFFAOYSA-N	321.384	3.656	0	50	DHAA	
O=C(O)CCCCN1CCCC[C@@H]1c1cc2ccccc2[nH]1	181556327	RKUTXFGZFNFANE-QGZVFWFLSA-N	300.402	3.950	0	50	DHAA	
COc1ccc(F)cc1CNC(=O)c1oc2ccccc2c1C	189350388	IUBBGHYERMVWRD-UHFFFAOYSA-N	313.328	3.819	0	50	DHAA	
COC[C@@H](NC(=O)Nc1ccncc1C)c1ccc(Cl)cc1	193594188	KLVJRJWLEIAURU-OAHLLOKOSA-N	319.792	3.553	0	50	DHAA	
O[C@H]1CN(Cc2ccccn2)CC[C@@H]1c1ccc2ccccc2c1	212543550	DNSFNBTTWBROTN-RTWAWAEBSA-N	318.420	3.585	0	50	DHAA	
Cc1cc(N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)ccn1	274819420	PCIUCLLZFAYKLC-UHFFFAOYSA-N	319.412	3.559	0	50	DHAA	
Cc1noc(C)c1C[C@@H](C)N[C@H]1CCCc2ccc(O)cc21	281079711	UKGIOHPLXAHYLP-ZMZPIMSZSA-N	300.402	3.595	0	50	DHAA	
Fc1ccc(CN(Cc2ccc(F)cn2)C2CCOCC2)cc1	287897702	UOWVLVIVJZLNHY-UHFFFAOYSA-N	318.367	3.541	0	50	DHAA	
CC(C)c1ccc(CN(C(=O)[C@@H](C)c2cncnc2)C2CC2)cc1	328596183	WIJBHHRECFYDTM-HNNXBMFYSA-N	323.440	3.895	0	50	DHAA	
COc1ccc2c(c1)CCC[C@@H]2CNCc1cnn(C(C)C)c1	341393364	LTCWJKICBRMZPD-QGZVFWFLSA-N	313.445	3.682	0	50	DHAA	
Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H]1CC2CCC1CC2	351682952	MRYONRFNVAJPGZ-LEOMRAHMSA-N	323.440	3.798	0	50	DHAA	
CN(C(=O)c1ccccc1NCc1cccnc1)C1CCCC1	413101092	TZECXMYXDYPRPH-UHFFFAOYSA-N	309.413	3.708	0	50	DHAA	
CC(C)[C@H]1N(C(=O)CCc2cscn2)CC12CCCCC2	458192885	PIWRIJAICQDGMJ-MRXNPFEDSA-N	306.475	3.893	0	50	DHAA	
CCN(Cc1cccs1)C(=O)[C@@H](O)[C@H](C)c1ccc(C)cc1	491481659	ZOHUUIBNLYFEEM-PBHICJAKSA-N	317.454	3.570	0	50	DHAA	
COc1cccc(OCc2nc([C@H]3CC34CCCCC4)n[nH]2)c1	824785224	FJAITNRJPCUBAH-OAHLLOKOSA-N	313.401	3.830	0	50	DHAA	
C[C@@H](NC(=O)N[C@@H]1COc2ccccc21)C1CCC(F)(F)CC1	847303551	VAMZWZUZTKQEHB-BXUZGUMPSA-N	324.371	3.633	0	50	DHAA	
Cc1ccccc1[C@@H]1CCCN1C(=O)[C@H]1CCc2n[nH]cc2[C@@H]1C	906343486	ZIBLTSLTPHTSGJ-ALKREAHSSA-N	323.440	3.748	0	50	DHAA	
Cc1cc([C@@H]2CCCN2Cc2cnc(-c3ccccc3)o2)on1	929289823	ZWTQBMYAVVNSIB-INIZCTEOSA-N	309.369	3.975	0	50	DHAA	
CC[C@@H](c1ccccn1)N(C)C(=O)c1ccc(C)n1C(F)F	952966662	WAMYUCZGRFJGCU-ZDUSSCGKSA-N	307.344	3.810	0	50	DHAA	
Oc1ccc2c(c1)CN(CCc1ccccc1Br)C2	1174725048	MIOUVTKDZNMHLF-UHFFFAOYSA-N	318.214	3.713	0	50	DHAA	
Cc1c(O)cccc1C(=O)N(C)Cc1cccc(C(F)(F)F)c1	1506397336	SDUFPKVEOQJYSG-UHFFFAOYSA-N	323.314	3.992	0	50	DHAA	
Cc1noc(C)c1-c1cccc(-c2nc(CC(=O)O)cs2)c1	1875354713	MRTLAZVOAOKTCT-UHFFFAOYSA-N	314.366	3.709	0	50	DHAA	
Cc1ccc2c(c1)[C@H](NC(=O)COc1ccccc1)CCS2	2325722638	VREUVUVRXMGXJP-MRXNPFEDSA-N	313.422	3.727	0	50	DHAA	
COc1nccc(C)c1CNCc1cc2c(C)cc(C)cc2[nH]1	2325799506	CWBPAOAGHHKQPM-UHFFFAOYSA-N	309.413	3.787	0	50	DHAA	
COc1ccc(NC(=O)Nc2cc(F)ccc2F)c(OC)c1	398725	UNYQVUPFNIEAFD-UHFFFAOYSA-N	308.284	3.626	0	50	DHAA	
Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1	4656107	RBWHAFPXHLGKNP-UHFFFAOYSA-N	306.243	3.861	0	50	DHAA	
CCn1c(SCc2cccc(F)c2)nnc1-c1ccccn1	6725889	IYTGJVMUQFEYHQ-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
COCCCC1CCN(Cc2nc(-c3ccoc3)oc2C)CC1	19113063	RGXWBEYSVRWEAI-UHFFFAOYSA-N	318.417	3.882	0	50	DHAA	
CCN(CC)CCN[C@H](C)Cc1cccc(C(F)(F)F)c1	22027676	UYTQYOQXPOGPPS-CYBMUJFWSA-N	302.384	3.568	0	50	DHAA	
c1cc(-c2cnccn2)cc(-c2ccn(C[C@H]3CCCCO3)n2)c1	23368737	CAFFAVMUKRGZCH-QGZVFWFLSA-N	320.396	3.576	0	50	DHAA	
Cc1ccc(C)c([C@H](C)NC(=O)CSc2ccncc2)c1	25270216	PQOHHGCYKJGOBS-AWEZNQCLSA-N	300.427	3.668	0	50	DHAA	
CCCCN1C(=O)c2ccccc2[C@H](C(=O)O)C12CCCCC2	41128005	NSFNGIGNFUNVPH-MRXNPFEDSA-N	315.413	3.814	0	50	DHAA	
CCCCCC(=O)N1CCC(n2cc(C3CCCC3)nn2)CC1	48376260	TYEVUPXYKSJFPT-UHFFFAOYSA-N	318.465	3.680	0	50	DHAA	
CC(C)[C@@H](C)N(Cc1ccco1)C(=O)c1ccc2[nH]cnc2c1	55269691	GYBPGKMWOOKEPH-CYBMUJFWSA-N	311.385	3.843	0	50	DHAA	
COc1ccc(CN2CCCC[C@@H]2CCN(C)C)cc1Cl	72463495	HKTCCWBKVGKKEO-OAHLLOKOSA-N	310.869	3.655	0	50	DHAA	
CCN(C(=O)c1ccc(CCC(C)(C)O)cc1)C1CCCC1	72478990	JIVYPWYTVPUSOL-UHFFFAOYSA-N	303.446	3.795	0	50	DHAA	
O=C(Nc1ccc(Cl)nc1)N1CCCC[C@H]1c1cccnc1	95524183	HPARKSJEQHZZSN-AWEZNQCLSA-N	316.792	3.889	0	50	DHAA	
CC(C)(O)[C@@H]1CCCN(Cc2ccc(C(F)(F)F)cc2F)C1	97757867	BUTXOXVVIDDAJH-CYBMUJFWSA-N	319.342	3.827	0	50	DHAA	
CC[C@H](C)C(=O)N1CCC[C@@H](c2nc(-c3ccsc3)no2)C1	109475089	BSBYMLFHLHTUDR-NWDGAFQWSA-N	319.430	3.550	0	50	DHAA	
C[C@@H](NC(=O)Nc1ccc(F)cn1)c1nc(C(C)(C)C)cs1	123371394	IFCORUQFQZROBL-SECBINFHSA-N	322.409	3.857	0	50	DHAA	
c1ccc2nc(N3CCCCC3)c(CNc3ccon3)cc2c1	167814564	YROUYAGYVSGJSP-UHFFFAOYSA-N	308.385	3.825	0	50	DHAA	
CC(C)N1CC[C@@H](Nc2ncc(C(F)(F)F)cc2Cl)C1	170595071	VIBYLWFRYUJCFY-SNVBAGLBSA-N	307.747	3.648	0	50	DHAA	
CC(C)Cn1c(CN(C)[C@H](C)c2ccncn2)nc2ccccc21	216301583	WXZWUKZYSRUTGJ-OAHLLOKOSA-N	323.444	3.675	0	50	DHAA	
CC[C@H](NC(=O)Cc1ccc(F)cc1Cl)c1ncccc1C	223449545	ZLLXZQJAEPHHNZ-HNNXBMFYSA-N	320.795	3.993	0	50	DHAA	
Fc1c(Br)cc(Br)c(F)c1S	263624028	MUFIQIRMZDCEIV-UHFFFAOYSA-N	303.953	3.779	0	50	DHAA	
Cc1c(C(=O)Nc2nc(C3CCC3)cs2)cnn1C(C)C	333502847	OEXFWPIRBAUESV-UHFFFAOYSA-N	304.419	3.749	0	50	DHAA	
Nc1nccc(-c2ccc(-c3ccc(C(F)(F)F)cc3)nc2)n1	390822258	KPSMCRXKKWHGPP-UHFFFAOYSA-N	316.286	3.807	0	50	DHAA	
C[C@H]1N(C(=O)Nc2ccccc2OC(C)(C)C)CCOC1(C)C	408349599	RMPBXEVWDZMAOZ-CYBMUJFWSA-N	320.433	3.895	0	50	DHAA	
CN(C(=O)CCc1ccncn1)[C@@H]1CCCC[C@H]1c1ccccc1	667849971	PZQLMRYXSKEVDN-RBUKOAKNSA-N	323.440	3.594	0	50	DHAA	
CCCc1onc(-c2cc(Br)cs2)c1C(=O)O	675058243	YVSTVSDJLTUALA-UHFFFAOYSA-N	316.176	3.816	0	50	DHAA	
CCCn1ncc(NC(=O)N2CCC3(CCCC3)C2)c1C1CC1	1615627365	NLGTVNFFRAEZIH-UHFFFAOYSA-N	316.449	3.969	0	50	DHAA	
CC(C)c1coc([C@@H]2CCCN2C(=O)Cc2ccc(F)cc2)n1	1776003821	HZQIQWKSFWDDRT-INIZCTEOSA-N	316.376	3.843	0	50	DHAA	
CCCCn1nc(C2CCCC2)nc1[C@H]1CCn2nccc2C1	1857671076	MFFNMPYQOKQHTK-HNNXBMFYSA-N	313.449	3.662	0	50	DHAA	
FC1(F)CC[C@H](c2noc(C3CCN(CC4CC4)CC3)n2)C1	1875285942	HMFCJWUZEBPNGH-ZDUSSCGKSA-N	311.376	3.562	0	50	DHAA	
CCCCc1nc(CCc2cnc[nH]2)n(-c2ccc(C)cc2C)n1	1875347740	RJWMWQVDIJTVQH-UHFFFAOYSA-N	323.444	3.735	0	50	DHAA	
Cc1cc2c(c(C(=O)O[C@H]3CCC[C@@H]3c3cccnc3)c1)OCC2	2325855340	SXRDYSBMLLGMFC-AEFFLSMTSA-N	323.392	3.818	0	50	DHAA	
CC1(C)C[C@](CC(=O)N2CCCCC2)(c2ccccc2)CCO1	90287	VSIPOELZYBPSLP-FQEVSTJZSA-N	315.457	3.916	0	50	DHAA	
Cc1ccc(OCC(=O)Nc2ccccc2)c(Br)c1	115744	DRVMDVWCMLRJEU-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CCOC(=O)c1cnc2ccccc2c1Nc1cccc(O)c1	145493	SNGBDDDBERQCOX-UHFFFAOYSA-N	308.337	3.861	0	50	DHAA	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc2c(c1)OCCO2	270023	SGEQUGSYPBOMNJ-UHFFFAOYSA-N	315.369	3.909	0	50	DHAA	
Cn1ccnc1[C@H](O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	275529	NBNYVFRYCHQSQM-OAHLLOKOSA-N	316.445	3.802	0	50	DHAA	
CSc1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1	313594	MPIDBHMGLANZHX-UHFFFAOYSA-N	315.373	3.536	0	50	DHAA	
CC(C)CC(=O)NC(=S)Nc1nc(-c2ccccc2)cs1	342016	UMLUJZSVOCVBGC-UHFFFAOYSA-N	319.455	3.669	0	50	DHAA	
O=C(Nc1ccccc1NC(=O)C1CCCC1)C1CCCC1	364981	RTIKOUBVJTZHDV-UHFFFAOYSA-N	300.402	3.944	0	50	DHAA	
O=c1c2cc(Cl)cc(Cl)c2ncn1Cc1ccccc1F	388862	ZPZRAWOUHMPTSG-UHFFFAOYSA-N	323.154	3.891	0	50	DHAA	
COc1ccc(OC)c(NC(=O)N(CC(C)C)CC(C)C)c1	397237	PCOWYTUJGLCMRH-UHFFFAOYSA-N	308.422	3.850	0	50	DHAA	
COc1cccc([C@H]2C[C@H](c3ccc(F)cc3)Nc3ncnn32)c1	523276	ZUATUFKLGFZBPT-IAGOWNOFSA-N	324.359	3.572	0	50	DHAA	
CCc1ccc([C@@H]2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1	1427665	LRGNEMWLDCCJRY-HNNXBMFYSA-N	320.344	3.796	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1	2052374	BKQMBSYXUXHJCJ-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCn1c(SCc2ccc(F)cc2)nnc1-c1ccncc1	2542418	ZYWFKWJPXUZIRE-UHFFFAOYSA-N	314.389	3.791	0	50	DHAA	
O=S(=O)(Oc1ccccc1)c1cc(Cl)ccc1Cl	2954231	KTTIVPKHWGEYSS-UHFFFAOYSA-N	303.166	3.761	0	50	DHAA	
O[C@H](CNC1CCCC1)COc1ccc(-c2ccccc2)cc1	4643905	PJTXCMBEHDWJMJ-LJQANCHMSA-N	311.425	3.626	0	50	DHAA	
C[C@H](CN1CCC(C(=O)N2CCCCC2)CC1)c1ccccc1	4725488	DCEBKNITKLJTDI-QGZVFWFLSA-N	314.473	3.515	0	50	DHAA	
CC(=O)N1N=C(c2ccccc2)O[C@]1(C)c1ccc(Cl)cc1	4745749	VUIBBYAHDPFLBB-QGZVFWFLSA-N	314.772	3.753	0	50	DHAA	
COc1ccc(-c2ncncc2Oc2ccccc2OC)c(O)c1	5575975	LFUOBSBMLCUWNS-UHFFFAOYSA-N	324.336	3.659	0	50	DHAA	
O=C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	6093932	QJTJIQBSZLFWFS-UHFFFAOYSA-N	309.165	3.971	0	50	DHAA	world
CN(C)C(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1	6702308	KKUGPHKNEYIYPO-UHFFFAOYSA-N	317.776	3.686	0	50	DHAA	
CCOc1ccc(C(=O)n2cnc3ccccc32)c(OCC)c1	6741725	GQDUPZSOOOOAMQ-UHFFFAOYSA-N	310.353	3.522	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2ccon2)C1	13593508	YHUVFEURYKWVNR-ZDUSSCGKSA-N	318.804	3.731	0	50	DHAA	
CCOc1c(C[C@H]2C(=O)Nc3c(C)cccc32)cccc1OC	15017431	PJSABFBCRTVRMS-OAHLLOKOSA-N	311.381	3.681	0	50	DHAA	
COc1ccc(OCCN(C)Cc2cccc3cnccc23)cc1	65535097	PPLFKEZYDCIQGS-UHFFFAOYSA-N	322.408	3.754	0	50	DHAA	
COc1cccc([C@@H]2CCN(c3ccc4cc[nH]c4n3)C2)c1OC	72463404	VNXYSFZFWIECHV-CQSZACIVSA-N	323.396	3.574	0	50	DHAA	
O=C(c1cccc(-n2cccn2)c1)N1CC[C@H]1c1cccs1	77458485	KKIWOSCGGSXKHO-HNNXBMFYSA-N	309.394	3.521	0	50	DHAA	
COC(=O)c1cc(OC)c2cc(OCc3ccccc3)ccc2n1	95628792	GZUQJZJSPYEAQP-UHFFFAOYSA-N	323.348	3.609	0	50	DHAA	in-vitro
OCCC[C@H]1CCCCN1Cc1c(Cl)ccc(O)c1Cl	97137653	OFNDRCUIRZISRK-LLVKDONJSA-N	318.244	3.826	0	50	DHAA	
CC(C)c1ccc2nc(-c3cnn(C(C)(C)C)c3)[nH]c(=O)c2c1	136531254	CTLARDCFZWOPIA-UHFFFAOYSA-N	310.401	3.665	0	50	DHAA	
CCN(C(=O)c1ccc(F)cc1C(F)(F)F)c1ccncc1	158499141	JUWZYIFNYRIZJE-UHFFFAOYSA-N	312.266	3.906	0	50	DHAA	
C[C@H](SCc1ccccc1Cl)c1nc(-c2nnc[nH]2)no1	188503716	ZAZQWTDFGBGLID-QMMMGPOBSA-N	321.793	3.503	0	50	DHAA	
COCCN(Cc1cccs1)C(=O)[C@H]1C[C@@H]1c1ccccc1	208344367	FMCRTJMDBZLVMO-SJORKVTESA-N	315.438	3.527	0	50	DHAA	
CCCn1nc(C)c(CNc2ccc(-c3ccccc3)nn2)c1C	225641450	SAQXLMDMUWJVGA-UHFFFAOYSA-N	321.428	3.979	0	50	DHAA	
O=C(CC1CCCC1)NCCN1CCC(c2ccccc2)CC1	244724433	MTZOCNOELQQDJL-UHFFFAOYSA-N	314.473	3.563	0	50	DHAA	
CC(C)C[C@@]1(CO)CCCN1C(=O)c1cccc2ccccc12	252485339	GRPSTXUGWOQWOJ-HXUWFJFHSA-N	311.425	3.853	0	50	DHAA	
CC(C)Cn1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)cn1	252570380	WPGZCPYHZKAPEY-DOTOQJQBSA-N	303.450	3.724	0	50	DHAA	
O=C(O)c1ccc(CN2CCC[C@H]2CCc2ccccc2)cc1	263559486	BADHWSYPYASFOK-IBGZPJMESA-N	309.409	3.982	0	50	DHAA	
O=C(Nc1ccc(F)cc1Cl)NC1(CO)CCCCCC1	299793560	GWEVIPRMXPNJIW-UHFFFAOYSA-N	314.788	3.686	0	50	DHAA	
CC(C)(C)[C@@H]1CCC[C@@H]1NC(=O)N1CCC(c2ncc[nH]2)CC1	331694062	YABBJKFVTLHCHX-CABCVRRESA-N	318.465	3.514	0	50	DHAA	
Cc1c(CNc2ccc3nc(C(F)F)sc3c2)cnn1C	353102920	PYEPUBCEQAPPGJ-UHFFFAOYSA-N	308.357	3.888	0	50	DHAA	
O=C(CCC1CCC1)N1CCC2(CC1)OCCc1ccccc12	457136781	LWAVHAPDQVQBGE-UHFFFAOYSA-N	313.441	3.657	0	50	DHAA	
O=C(NCc1cnc[nH]1)C1(c2cccc(Cl)c2)CCCCC1	607948668	HOKBOALMBHOTLR-UHFFFAOYSA-N	317.820	3.581	0	50	DHAA	
Cc1oc2c(c1C(=O)N[C@@H](C)C1=CCCCC1)C(=O)CCC2	670455813	SYJNBTUEVMRCSF-NSHDSACASA-N	301.386	3.726	0	50	DHAA	
CCOc1ccc(-c2nn(-c3ccccc3)cc2CN)cc1F	1481528720	KZKAWDNWTGUFAK-UHFFFAOYSA-N	311.360	3.536	0	50	DHAA	
O=C(OC[C@@H]1CCC2(CC2)C1)c1c[nH]nc1-c1ccsc1	1875349074	LROJODDPCYAVEY-LLVKDONJSA-N	302.399	3.875	0	50	DHAA	
COc1ccc2c(c1Br)CCCN2C(=O)C1(C)CC1	2325786938	GHOVQPPBWRFIGA-UHFFFAOYSA-N	324.218	3.537	0	50	DHAA	
C[C@H]1CCc2ncccc2N1C(=O)Cc1c[nH]c2ccc(F)cc12	2325814339	GODMDXWZUKIENN-LBPRGKRZSA-N	323.371	3.612	0	50	DHAA	
COCc1ccccc1-c1noc(-c2ccc(C(F)F)nc2)n1	2325872422	XIJFIFLJEAGTGV-UHFFFAOYSA-N	317.295	3.883	0	50	DHAA	
Cc1ccc(NC(=O)CC[C@@H]2COc3ccccc3O2)cc1C	528201	QNXPODGZKFOQMU-MRXNPFEDSA-N	311.381	3.862	0	50	DHAA	
COc1ccc(CCNC(=S)Nc2ccccc2)cc1C	613457	IWNNFDSPBYWPCR-UHFFFAOYSA-N	300.427	3.533	0	50	DHAA	
COc1ccc(NC(=S)Nc2cccc(F)c2)cc1OC	618530	OZWAWLIIFMBWQG-UHFFFAOYSA-N	306.362	3.652	0	50	DHAA	
CS(=O)(=O)N1c2ccccc2C=C[C@@H]1c1c[nH]c2ccccc12	758737	WOGLSMXZLCUEFL-GOSISDBHSA-N	324.405	3.702	0	50	DHAA	
O=Cc1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)cc1	4841321	XYQKVTQIGJKGRH-UHFFFAOYSA-N	324.163	3.823	0	50	DHAA	
Cc1ccc2cccc(OCCOc3ccc(C=O)cc3)c2n1	4842522	MWRSHQDZNFBGSV-UHFFFAOYSA-N	307.349	3.814	0	50	DHAA	
Brc1ccc(-c2noc(Cc3ccccc3)n2)o1	6668577	DSLVIHQPDDDXIR-UHFFFAOYSA-N	305.131	3.683	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2cc(C)cc(C)n2)cc1	6715601	DGHABWDVUKPRNY-UHFFFAOYSA-N	313.357	3.519	0	50	DHAA	
C[C@@H](NC(=O)c1cccc(Cl)c1)c1ccc2c(c1)OCO2	12383740	OEYTTYOXBPLYNL-SNVBAGLBSA-N	303.745	3.560	0	50	DHAA	
CCCc1ccc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)cc1	17053433	ILIKUTBESPAALJ-LCSXWQTCSA-N	315.413	3.715	0	50	DHAA	
Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)C[C@@H]3C)cc1	33088829	YPJRRSQZWQYAAV-ZDUSSCGKSA-N	318.376	3.679	0	50	DHAA	
Cc1ccc(C)c(N2CCN(Cc3sccc3C)CC2)c1	55292074	RLXIFRZSBAPZOO-UHFFFAOYSA-N	300.471	3.996	0	50	DHAA	
Fc1ccc(OC[C@@H]2CCCN(Cc3cccnc3)C2)cc1	72141929	IUNZVMXHDUWCKU-MRXNPFEDSA-N	300.377	3.512	0	50	DHAA	
Cc1cnccc1NC(=O)NCc1ccccc1OC1CCC1	121681646	SWOIDZKRWQLXDC-UHFFFAOYSA-N	311.385	3.643	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H](O)C1)Nc1ccccc1-c1cccs1	170089615	LYSPHFAVMHNIQA-QWHCGFSZSA-N	316.426	3.698	0	50	DHAA	
C[C@H](c1ccco1)N(C)C(=O)Nc1cnc(C(C)(C)C)nc1	171317913	QMXXGKHFGLNDJC-LLVKDONJSA-N	302.378	3.592	0	50	DHAA	
Cc1ccccc1[C@@H](C)N1CCC(CC(=O)N2CCCC2)CC1	178302857	JPLIFQJEHFNKGW-QGZVFWFLSA-N	314.473	3.781	0	50	DHAA	
Cc1cnccc1CC(=O)N1CC[C@@H](C)[C@H]1c1cccc(F)c1	185784766	BKMPQWLXGRIOSG-YJYMSZOUSA-N	312.388	3.681	0	50	DHAA	
Cc1occc1[S@](=O)Cc1nc(-c2cccs2)oc1C	189655291	GGRAODARWTWQJS-HXUWFJFHSA-N	307.396	3.921	0	50	DHAA	
CC[C@H](NC[C@H](O)c1ccc(F)cc1)c1ccccc1OC	192931562	JBRIISIKODGLLG-IRXDYDNUSA-N	303.377	3.609	0	50	DHAA	
O=C(Nc1ccc(O)cc1F)c1cc(O)ccc1C(F)(F)F	193780773	JQVAOAHWNMGOES-UHFFFAOYSA-N	315.222	3.508	0	50	DHAA	
Cc1cccc(-c2ncc(CN3CCC(F)(F)CC3)cn2)c1	215392866	XAOXTYYJSZJZOO-UHFFFAOYSA-N	303.356	3.683	0	50	DHAA	
c1ccc([C@@H]2CCCCN2Cc2cnc(-c3ccco3)nc2)nc1	215786644	KUVQYTNASZQKAP-KRWDZBQOSA-N	320.396	3.859	0	50	DHAA	
CCOc1ccccc1C(=O)N(C)Cc1cccc2[nH]ccc12	225428635	NBICMHJVQRVPPH-UHFFFAOYSA-N	308.381	3.839	0	50	DHAA	
COCC1(CNC(=O)[C@@H](Sc2ccccc2)C(C)C)CCC1	225707996	HRUVSKZKTSWNEY-INIZCTEOSA-N	321.486	3.736	0	50	DHAA	
CC(=O)O[C@@]1(Cc2ccccc2)CN2CC[C@H]1c1ccccc12	239339202	LVHTUQSUYMWMGX-ICSRJNTNSA-N	307.393	3.539	0	50	DHAA	
C[C@H](N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)[C@H](O)c1ccc(O)cc1	241965606	UUHKXPRLUBBUFM-OVLUMVCASA-N	303.446	3.763	0	50	DHAA	
C[C@]1(C(=O)N[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)CC1(Cl)Cl	242087987	WAVOJQDVZNVMIU-SEPBUCSKSA-N	302.245	3.511	0	50	DHAA	
Cc1nc(CN2CC=C(c3c[nH]c4ncccc34)CC2)sc1C	268681640	OMHFDSGFHBDRQO-UHFFFAOYSA-N	324.453	3.926	0	50	DHAA	
Cc1csc([C@@H](C)CNc2nc3ccccc3cc2CO)n1	273213599	HCUMWWDVIHEMMQ-NSHDSACASA-N	313.426	3.708	0	50	DHAA	
CCC[C@@H](C(=O)N(C)Cc1cc(C(C)C)no1)n1cccc1	299785717	LKGHVTSHLBPXNR-INIZCTEOSA-N	303.406	3.599	0	50	DHAA	
CC[C@@H](C)n1nc(C(=O)Nc2cnc(C(C)(C)C)nc2)cc1C	330729480	JKXQKYAHHCWYOR-LLVKDONJSA-N	315.421	3.502	0	50	DHAA	
Cc1cc(C(=O)N(C)Cc2cc3ccccc3s2)nc(C)n1	825261496	XBEWYQYSOAPCJB-UHFFFAOYSA-N	311.410	3.580	0	50	DHAA	
O=C(Nc1cccc2[nH]ccc12)c1cc2ccccc2c(=O)s1	828147360	WBCSGCLXKIMHQV-UHFFFAOYSA-N	320.373	3.995	0	50	DHAA	
CC(C)c1ncc(NC(=O)c2ccc(C(F)F)c(F)c2)cn1	935772029	DOKJGSDJYAZMIT-UHFFFAOYSA-N	309.291	3.929	0	50	DHAA	
CC[C@@]1(O)CCC[C@@H]2CN(Cc3cc(Cl)ccc3F)C[C@@H]21	1704338831	HBCFFPPICTYDBV-ISTRZQFTSA-N	311.828	3.852	0	50	DHAA	
CCCSCc1nnc2sc(-c3cccc(C)c3)nn12	1772491457	YATJKMVIWYVQKT-UHFFFAOYSA-N	304.444	3.804	0	50	DHAA	
Fc1ccc(-c2nccn2C[C@@H]2CCCN3CCCC[C@H]23)cc1	1857694552	RHRBBUWYQZLHHS-FUHWJXTLSA-N	313.420	3.954	0	50	DHAA	
CCN1CCC[C@H]1Cn1ccnc1-c1ccc2cccc(F)c2n1	1857704881	JMFIUWGIRSZKDW-HNNXBMFYSA-N	324.403	3.722	0	50	DHAA	
CC(C)c1nc(-c2n[nH]cc2F)n(Cc2ccc(Cl)cc2)n1	2325876205	MXTDUCNEDBZTQD-UHFFFAOYSA-N	319.771	3.632	0	50	DHAA	
O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccnc1	29042	LXIIQPWMPXSBAN-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
O[C@H](CN1CCCCC1)CN(c1ccccc1)c1ccccc1	126997	OBOZOKPRZDQAJO-HXUWFJFHSA-N	310.441	3.672	0	50	DHAA	
COC(=O)[C@H](C(=O)Nc1cccc2ccccc12)C1CCCC1	313517	NRCQKCQEYWWJEE-KRWDZBQOSA-N	311.381	3.758	0	50	DHAA	
Cc1cccc(-c2nnc(SCC(=O)c3ccccc3)n2C)c1	422177	GXCSEGZGZYGGCL-UHFFFAOYSA-N	323.421	3.766	0	50	DHAA	
O=C(Nc1ccc2ccccc2c1)[C@@H]1COc2ccccc2O1	444243	IELRAPZSPQMTOL-SFHVURJKSA-N	305.333	3.618	0	50	DHAA	
CC(C)c1cccc(OCCn2cnc3ccccc3c2=O)c1	614236	MSGPBKDOAFAYML-UHFFFAOYSA-N	308.381	3.599	0	50	DHAA	
CCOc1ccc(NC(=S)Nc2cccc(OC)c2)cc1	619599	HSKLPJAFEXWXKL-UHFFFAOYSA-N	302.399	3.903	0	50	DHAA	
CSc1ccccc1NC(=O)c1cc2ccccc2oc1=O	1055643	WRGDLKZRFVUXRX-UHFFFAOYSA-N	311.362	3.767	0	50	DHAA	
COC(=O)c1sccc1Nc1ccnc(C(F)(F)F)c1	1394234	LWOQRLMYMGTMDT-UHFFFAOYSA-N	302.277	3.692	0	50	DHAA	
O=S(=O)(Oc1cccc2ccccc12)c1ccc(F)cc1	2064729	JJRUZUFNHFDXIM-UHFFFAOYSA-N	302.326	3.747	0	50	DHAA	
Cc1ccc(CONC(=O)c2cc(-c3ccccc3)on2)cc1	2791317	YKWXBHKKYFJZMK-UHFFFAOYSA-N	308.337	3.512	0	50	DHAA	
COc1cc(C)ccc1OCCCOc1cccc(C=O)c1	2983776	MITBUDFWWZTXPG-UHFFFAOYSA-N	300.354	3.664	0	50	DHAA	
Cc1cccc(CN2CCC[C@@H](C(=O)N3CCCCCC3)C2)c1	4745155	XMXDCKONGLCRHL-LJQANCHMSA-N	314.473	3.610	0	50	DHAA	
N=C1NC(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1	4996202	JWRGIVHRSKLDID-KPKJPENVSA-N	304.758	3.739	0	50	DHAA	
NC(=S)N1N=C(c2ccc3c(c2)CCC3)C[C@H]1c1ccccc1	6581919	UOFGGXWLFXZHLA-SFHVURJKSA-N	321.449	3.570	0	50	DHAA	
O=C(NCCCN1CCCCC1)c1ccc(-c2ccccc2)cc1	8278779	VYKMWBWGIOWPSA-UHFFFAOYSA-N	322.452	3.959	0	50	DHAA	
CCC(CC)N1C(=O)CC[C@@H](C(=O)O)[C@H]1c1ccc(Cl)cc1	12336305	GSDOSNHMOWITKP-GDBMZVCRSA-N	323.820	3.893	0	50	DHAA	
O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccc(Cl)cc1	13331340	IZMRFPKLZQBKPF-UHFFFAOYSA-N	306.774	3.622	0	50	DHAA	
C[C@@H]1CN(CCCOc2cc(Cl)ccc2Cl)C[C@@H](C)O1	20167146	LIKHRWUHHPZKIE-VXGBXAGGSA-N	318.244	3.872	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Cc2c(F)cccc2Cl)on1	21718531	YGTOOXHJOAJTOK-CQSZACIVSA-N	322.767	3.682	0	50	DHAA	
Cn1cnnc1Sc1ccc(-c2[nH]cnc2-c2ccccc2)o1	65403693	QQRVPUXBNJNHSZ-UHFFFAOYSA-N	323.381	3.616	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)Nc2ccccc2Cc2ccccc2)C1	76500018	SFCIKNMDWHSXHX-GOSISDBHSA-N	324.424	3.920	0	50	DHAA	
O=C(c1cnn2ccccc12)N1CCCC[C@H]1c1ccc(F)cc1	77437700	MAVWXAYJLUOSIZ-KRWDZBQOSA-N	323.371	3.841	0	50	DHAA	
Cc1c(CN[C@@H]2CCOC3(CCOCC3)C2)oc2ccccc12	82147712	YXTWPDSNBHMPDU-OAHLLOKOSA-N	315.413	3.559	0	50	DHAA	
CC(C)n1cncc1CN(C)Cc1nc2cc(Cl)ccc2[nH]1	97532332	KNTUCKKIJZVKIN-UHFFFAOYSA-N	317.824	3.626	0	50	DHAA	
Cc1cc(Cl)ccc1OCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	101897571	FARHPXZIPDYPBO-RZLSGREXSA-N	321.848	3.968	0	50	DHAA	
CCc1noc(C2[C@@H]3CC[C@@H]4[C@@H](CC[C@@H]23)C4(Cl)Cl)n1	104642495	AXJUXMMNIGGKBT-ZYUZMQFOSA-N	301.217	3.956	0	50	DHAA	
COc1cccc(CN2CCC[C@H]2C[C@@H](O)c2ccco2)c1F	240465975	GBVDIVXMYJJNND-LSDHHAIUSA-N	319.376	3.515	0	50	DHAA	
CN(CCCc1nccn1C)Cc1cc(C2CCCCC2)no1	244724187	MPLDXQHGUJCBNN-UHFFFAOYSA-N	316.449	3.520	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@@H]3CCCC[C@H]32)n(C)n1	253393773	VNGPXUURFQLMEM-GOEBONIOSA-N	303.450	3.728	0	50	DHAA	
C[C@@H]1C[C@H](c2ccc(F)cc2)CN1Cc1ccc(C(=O)O)cc1	263582987	ZHURRPHUOSXBDU-DYVFJYSZSA-N	313.372	3.902	0	50	DHAA	
O=C(Nc1c[nH]nc1-c1ccccc1F)c1ccc2[nH]ccc2c1	338923326	HHQFLACKSDUFLP-UHFFFAOYSA-N	320.327	3.949	0	50	DHAA	
CC1(C)CC(CC(=O)N2CCO[C@H](c3ccccc3F)C2)C1	339809774	VFTXBSOPWZBINZ-INIZCTEOSA-N	305.393	3.552	0	50	DHAA	
Cc1ccc(C(C)(C)NC(=O)CSc2ccccc2)cn1	352752943	NSEAHRYCVKBCLW-UHFFFAOYSA-N	300.427	3.534	0	50	DHAA	
c1ccc(Cn2ccc(CNCc3ccc4cc[nH]c4c3)n2)cc1	389899606	AXTRYAOAUCVLLE-UHFFFAOYSA-N	316.408	3.703	0	50	DHAA	
COc1cc(C)c(NC(=O)c2ccn(-c3ccccc3)n2)cc1C	436399606	YZWRSTHNFGGLAZ-UHFFFAOYSA-N	321.380	3.750	0	50	DHAA	
CSC[C@H]1CCCN(c2nccn3nc(C4CCC4)cc23)C1	601168065	NKSCLPYLGLVSQW-ZDUSSCGKSA-N	316.474	3.576	0	50	DHAA	
c1ccc([C@H]2CCC[C@@H]2Nc2nccc(-c3cnccn3)n2)cc1	649275308	JYMGUFIUBOFJBM-CVEARBPZSA-N	317.396	3.682	0	50	DHAA	
Cc1[nH]nc(NC(=O)c2c(Cl)cccc2OCC2CC2)c1C	906546135	RXNATWGQBWNGHB-UHFFFAOYSA-N	319.792	3.721	0	50	DHAA	
CC[C@H](c1ccccc1)N1CCC(CN=S(C)(C)=O)CC1	952992662	IQUZMNYYWBJRFY-QGZVFWFLSA-N	308.491	3.577	0	50	DHAA	
COc1ccc2c(c1)[C@H](C(=O)Nc1ccc(C3CC3)cn1)CC2	1334805821	KNDYYZJWRDQCTB-MRXNPFEDSA-N	308.381	3.636	0	50	DHAA	
Fc1ccccc1CN1CCC[C@@H](NCc2ccc(Cl)o2)C1	1506403360	ODWAYGSYRXOVRN-CQSZACIVSA-N	322.811	3.826	0	50	DHAA	
Cc1cc(N[C@@H]2COC[C@H]2Cc2ccncc2)nc2ccccc12	1529106297	MQJSVMLQCHMBOR-VQIMIIECSA-N	319.408	3.608	0	50	DHAA	
C(=C/c1nc(CCc2ccccc2)no1)\COc1ccccc1	1875356815	SNYSEIOBUBVNNX-KPKJPENVSA-N	306.365	3.947	0	50	DHAA	
COC[C@@H](C)Oc1cccc(-c2ccc3[nH]c(C)cc(=O)c3c2)c1	2325824434	AVNFCBLMUYZKNJ-CQSZACIVSA-N	323.392	3.917	0	50	DHAA	
Fc1cccnc1CCNCc1ccc(Cl)c2cccnc12	2325855907	TWYNNROYPKBQHS-UHFFFAOYSA-N	315.779	3.755	0	50	DHAA	
O=C1C[C@@H](c2ccco2)Sc2nc(-c3ccc(F)cc3)nn21	79123	YCUZQPXMUPVPBL-LBPRGKRZSA-N	315.329	3.555	0	50	DHAA	
COc1cccc(Nc2ccc(Nc3cccc(OC)c3)nn2)c1	106169	CKYGFTRLSWBXNP-UHFFFAOYSA-N	322.368	3.981	0	50	DHAA	
Cc1ccc(NC(=O)Cc2ccccc2)c(Br)c1	405853	ZIVCLDNCWOVTTA-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	3147980	LMZUUVYLZZRTMU-UHFFFAOYSA-N	314.360	3.560	0	50	DHAA	
Cc1cccc(NC(=O)N2CCN(C3CCCCC3)CC2)c1C	6731182	IOPDAHMINQBULY-UHFFFAOYSA-N	315.461	3.786	0	50	DHAA	
CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl	10475227	YXTWBBYNKMPKAP-UHFFFAOYSA-N	319.788	3.727	0	50	DHAA	
Cc1noc2nc(C3CC3)cc(C(=O)NC3CCCCCC3)c12	13022745	MEOPBLFXRHJZER-UHFFFAOYSA-N	313.401	3.861	0	50	DHAA	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2CO	13520906	LZQLIEBYTFBACW-IPOQXWOTSA-N	304.474	3.919	0	50	DHAA	
COc1cccc(CC[C@@H]2CCCN(C(=O)C(C)(C)C)C2)c1	15062637	ZPZNPICPWSXYFL-INIZCTEOSA-N	303.446	3.913	0	50	DHAA	
CC(C)NC(=O)c1ccc(NC(=O)CC2CCCCC2)cc1	54303480	USPBPOASDUMRJC-UHFFFAOYSA-N	302.418	3.734	0	50	DHAA	
CC[C@H](c1ccc(OC)cc1)N(CC)C(=O)C1(COC)CCC1	55326270	SYDAMZSBJPSSQN-QGZVFWFLSA-N	319.445	3.812	0	50	DHAA	
Cc1cc(I)cc(C)c1Br	65356438	QFHHDLIXCIGLBS-UHFFFAOYSA-N	310.960	3.671	0	50	DHAA	in-vitro
Cc1ccccc1-c1nc(CN2CCC([C@H](C)O)CC2)c(C)o1	67643002	RPEPPMNQSJGCDN-AWEZNQCLSA-N	314.429	3.551	0	50	DHAA	
O=C(Cc1c[nH]c2ccccc12)N1CCCC[C@@H]1c1ccccn1	77338592	PZYGLICEVUEKDA-LJQANCHMSA-N	319.408	3.859	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)c2ccoc2)CC1	77456704	BVKBRQSOEXZYBO-UHFFFAOYSA-N	301.411	3.985	0	50	DHAA	
Clc1cccc(N2CCN(C[C@@H]3C[C@H]4C=C[C@H]3C4)CC2)c1	100419832	XZJYBSFWSAQBIV-JYJNAYRXSA-N	302.849	3.674	0	50	DHAA	
Cc1ccc(C2=C[C@@H](c3cccc(F)c3)n3ncnc3N2)cc1	101193663	MIIKAQAPMKKVIA-KRWDZBQOSA-N	306.344	3.782	0	50	DHAA	
C[Si](C[C@H](O)c1ccccc1)(c1ccccc1)c1ccccc1	169817606	ZIGPROATVXVZKG-NRFANRHFSA-N	318.492	3.613	0	50	DHAA	
CCCCS[C@H](C)C(=O)N[C@H]1CCCc2c(O)cccc21	170611472	JKJLZAXOGMQOIL-DOMZBBRYSA-N	307.459	3.808	0	50	DHAA	
CC(C)[C@@H]1C=CCN1C(=O)CSc1cn(C)c2ccccc12	215362847	ZUVCEDIADCIQBW-HNNXBMFYSA-N	314.454	3.693	0	50	DHAA	
COc1cccc(Cl)c1CNc1ncnc2sccc12	234964904	IFDUXJVEFFLBOU-UHFFFAOYSA-N	305.790	3.965	0	50	DHAA	
CCCCc1ccc(N(C)C(=O)c2cnn(C(C)C)c2N)cc1	241897317	TXPQAFOZABDPPV-UHFFFAOYSA-N	314.433	3.665	0	50	DHAA	
C[C@@H](c1cccc(Br)c1)N1CCN2CCCC[C@H]2C1	242242345	XUBABOMOGAUIIY-BBRMVZONSA-N	323.278	3.680	0	50	DHAA	
CN(C)c1ccccc1N(C)C(=O)C[C@@H]1C[C@H]1c1ccccc1	341485488	RQOGPDJJSPOWMI-IRXDYDNUSA-N	308.425	3.909	0	50	DHAA	
C[C@@H](Cc1cccs1)NC(=O)C1(N2CCCC2)CCCCC1	821772402	BDVLURXVKJMGMY-HNNXBMFYSA-N	320.502	3.594	0	50	DHAA	
Cc1ccc2c(c1)cc(CN1Cc3ccccc3[C@@H](O)C1)n2C	825206790	JSJOLINPBNPFTI-FQEVSTJZSA-N	306.409	3.536	0	50	DHAA	
CC(C)c1nc([C@@H](NC(=O)OC(C)(C)C)c2ccccc2)no1	1339047849	NEVFBNFOXHNPET-ZDUSSCGKSA-N	317.389	3.807	0	50	DHAA	
C=CC(=O)N[C@@H]1CCCc2nc(-c3ccc(F)cc3)sc21	1356509465	SGYSPHWRGXSLLM-GFCCVEGCSA-N	302.374	3.629	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cccc(-c2cn[nH]c2)c1	1857675367	VFODFUMVOQGQDR-XCRHUMRWSA-N	309.413	3.633	0	50	DHAA	
O=C(NC12CCC(C(=O)O)(CC1)CC2)C1CC2(CCCCC2)C1	1875279548	WESDBSPKIDLLHK-UHFFFAOYSA-N	319.445	3.641	0	50	DHAA	
COC1CCC(N(C=O)Cc2cnc(C3CCCC3)s2)CC1	1875325578	PRUWNJCGBVTJFT-UHFFFAOYSA-N	322.474	3.717	0	50	DHAA	
c1ccc(-c2ncc(C3(c4ccccc4)CCNCC3)[nH]2)cc1	2356145828	KAPOSYRZJARGAG-UHFFFAOYSA-N	303.409	3.746	0	50	DHAA	
COC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C)C2	35611	KXKYQYSISIMGMY-VIFPVBQESA-N	319.382	3.505	0	50	DHAA	
COC(=O)c1c(C)oc2ccc(OCC(=O)C(C)(C)C)cc12	86285	VUQLYZBELAYXHJ-UHFFFAOYSA-N	304.342	3.522	0	50	DHAA	biogenic
Cc1ccc(NC(=O)[C@H]2CC[C@](C)(C(=O)O)C2(C)C)cc1C	97663	AOWNFIRTSCJTCQ-RDTXWAMCSA-N	303.402	3.769	0	50	DHAA	
Fc1ccc(-c2cc(C(F)(F)F)nc(N3CCCC3)n2)cc1	213200	CCLDHKFZVRLMMP-UHFFFAOYSA-N	311.282	3.902	0	50	DHAA	
CCOc1ccc(CN2CCC(N3CCCCC3)CC2)cc1	243789	BDGUYDMMFGREGX-UHFFFAOYSA-N	302.462	3.536	0	50	DHAA	
C[C@H]1CCc2c(sc3nc(Cc4ccccc4)[nH]c(=O)c23)C1	316060	RIXLNVPBPAISES-NSHDSACASA-N	310.422	3.700	0	50	DHAA	
CC[C@H](C)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1	367800	ONXHMNSDLHHERY-NSHDSACASA-N	302.399	3.985	0	50	DHAA	
CCOC(=O)N1CCC(Sc2ccnc3ccccc23)CC1	390514	IFECMVVIUKCARY-UHFFFAOYSA-N	316.426	3.948	0	50	DHAA	
CCCC(=O)n1nc(-c2ccccc2)nc1NCc1ccco1	611219	ZHMQKDSSRPHEMP-UHFFFAOYSA-N	310.357	3.591	0	50	DHAA	
O=C(Nc1nnc(-c2cccc(F)c2)s1)C1CCCCC1	618370	JVKHUOAZTJAVPB-UHFFFAOYSA-N	305.378	3.863	0	50	DHAA	
COc1cccc(CN[C@@H](C)CCc2ccc(O)cc2)c1OC	757579	CPNBMKBKJOZEPP-AWEZNQCLSA-N	315.413	3.520	0	50	DHAA	
CC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2)c1	1773418	ZYNJSOMXGMGFLA-UHFFFAOYSA-N	311.381	3.995	0	50	DHAA	
O=C(NCc1ccc(Cl)cc1)c1ccc(Br)o1	2616535	QVSWTRNCZXJAQM-UHFFFAOYSA-N	314.566	3.626	0	50	DHAA	
CC(=O)Nc1ccc(OCc2nnc(-c3ccc(C)cc3)o2)cc1	4868563	OBUWTADUVSOVHB-UHFFFAOYSA-N	323.352	3.582	0	50	DHAA	
CC1=NN(c2nc(-c3cccc(Cl)c3)cs2)C(=O)[C@@H]1C	5723198	QRWNFVNFLWCUFZ-MRVPVSSYSA-N	305.790	3.822	0	50	DHAA	
O[C@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	6116518	VZBIEBUSGOHPRM-BGEJZASWSA-N	311.469	3.652	0	50	DHAA	
Cc1ccc(OCC(=O)N(Cc2ccco2)c2ccccn2)cc1	8586561	CHLCAAMDPYAIJH-UHFFFAOYSA-N	322.364	3.595	0	50	DHAA	
CCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)c1ccccc1	12494136	ISQOZOLMVUNYTM-ACCUITESSA-N	311.381	3.770	0	50	DHAA	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccncc1	13327010	OGNCEKWCYSGWIA-UHFFFAOYSA-N	318.398	3.696	0	50	DHAA	
CCCC(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccccc1	15077875	FGINJRNPHHZSLV-MRXNPFEDSA-N	311.429	3.802	0	50	DHAA	
Cc1ccc(Cl)c(OCCOCCN2CCC(C)CC2)c1	15767958	WGAFZZZKRQIRHM-UHFFFAOYSA-N	311.853	3.776	0	50	DHAA	
CCc1ccc(CN2CCN([C@@H]3CCC[C@@H](C)C3)CC2)cc1	19842379	YQPHRNDPMZKEPU-YLJYHZDGSA-N	300.490	3.945	0	50	DHAA	
c1ccc2c(C[C@@H]3CN(Cc4nccs4)CCO3)cccc2c1	20294621	XDOOJUHKOVKTKH-QGZVFWFLSA-N	324.449	3.740	0	50	DHAA	
c1ccc(-c2cccc(CN3CC(c4cccnc4)C3)c2)nc1	72146413	QUUOJKGBFMSANX-UHFFFAOYSA-N	301.393	3.743	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(C)nc2ccc(C)cc12)c1nc(C)c[nH]1	77458281	XLCJYQIKRHDNDB-MRXNPFEDSA-N	322.412	3.764	0	50	DHAA	
Cc1ccc(CN2CC[C@@H](Cc3cccc(CO)c3)C2)s1	91745880	PXEZEKYAXLVEDO-INIZCTEOSA-N	301.455	3.613	0	50	DHAA	
COc1ccccc1-n1nc(C)c(Cc2ccc(C)cc2)c1O	101265201	MIXARPJPIQRZHC-UHFFFAOYSA-N	308.381	3.794	0	50	DHAA	
O=c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)[nH]1	145070810	HVGPEIPVWZJDQW-UHFFFAOYSA-N	309.074	3.763	0	50	DHAA	
COC(CCCC(C)(C)CNc1ccnc(C(C)C)n1)OC	170603326	UPOGSIKFYAXORN-UHFFFAOYSA-N	309.454	3.827	0	50	DHAA	
CN1CCCC[C@@H]1CCC(=O)N[C@@H](c1ccccc1)C1CC1	170614567	ODZOATBUMWMBEV-MJGOQNOKSA-N	300.446	3.518	0	50	DHAA	
CC[C@H](NC(=O)N[C@@H](C)C[C@@H](O)c1ccco1)c1cccs1	221870496	PBKFRDHRUKVECT-RWMBFGLXSA-N	322.430	3.604	0	50	DHAA	
COc1cnc(NC(=O)N(C)Cc2cc3ccccc3o2)s1	225850571	DZXUYZWEYVZYJI-UHFFFAOYSA-N	317.370	3.562	0	50	DHAA	
O=C(O)c1ccc(C(=O)Nc2ccc(OC3CCCC3)cc2)o1	238048749	KKSMPYHSFFBFNY-UHFFFAOYSA-N	315.325	3.552	0	50	DHAA	
Cc1ccc2oc(NC3CCN(c4nccs4)CC3)nc2c1	281778955	GTMWFUXOQATSCQ-UHFFFAOYSA-N	314.414	3.674	0	50	DHAA	
CC(C)[C@@H]1C[C@H](CC(=O)N[C@@H](C)c2ccc(Cl)cn2)CCO1	330429338	LTLSRYYWJKUTMA-ZENOOKHLSA-N	324.852	3.754	0	50	DHAA	
Cc1cccc(F)c1NC(=O)NCC1(c2ccccn2)CCC1	350839589	WMXHTEUEOICKQQ-UHFFFAOYSA-N	313.376	3.773	0	50	DHAA	
CCCc1nc(C)c(C(=O)N(CC)[C@@H]2CCOC(C)(C)C2)s1	354600928	NLOQRPKUIWOITR-CYBMUJFWSA-N	324.490	3.824	0	50	DHAA	
O=S(=O)(Nc1ccc2ccoc2c1)c1ccc(Cl)s1	442843417	DFHJHVNMDSEJNC-UHFFFAOYSA-N	313.787	3.949	0	50	DHAA	
FC1(F)CC[C@H](Cc2nc(Cc3ccc4n[nH]cc4c3)no2)C1	606443985	SWXUINBRQLTLEL-LLVKDONJSA-N	318.327	3.515	0	50	DHAA	
COC1(c2ncc(Cc3ccc(C)cc3)s2)CCOCC1	864097172	PFLUAENOKWSQLK-UHFFFAOYSA-N	303.427	3.694	0	50	DHAA	
Cc1ccccc1-c1ccccc1C(=O)N1CCCOC[C@H]1C	904011258	CPSOHDHKZQGNAB-MRXNPFEDSA-N	309.409	3.913	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)[C@H](CC)n1cccn1	952967777	MCJARWAEAZZDSL-AWEZNQCLSA-N	321.808	3.915	0	50	DHAA	
C=CC(=O)NCc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1	1262556518	RKQWSIPZTZQXKM-UHFFFAOYSA-N	305.381	3.649	0	50	DHAA	
c1ccc2nc(-c3nnc([C@H]4CC45CCOCC5)o3)ccc2c1	1326061477	MZQZWXBPQPNQLG-CYBMUJFWSA-N	307.353	3.569	0	50	DHAA	
Brc1ccc2c(c1)CCCC[C@@H]2NCc1cocn1	1616038394	CTGOMURSLREDEX-HNNXBMFYSA-N	321.218	3.994	0	50	DHAA	
CCN1CCC[C@@H]1Cn1ccnc1-c1cccc2ncccc12	1857693869	QHGDIGOCGPXZAL-OAHLLOKOSA-N	306.413	3.583	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)Nc2ccccc2)C[C@H](C2CC2)O1	1857723136	VDUXKEITAMTIGC-IAGOWNOFSA-N	302.418	3.888	0	50	DHAA	
Cc1ccccc1C[C@H](CO)CN[C@H](C)c1ccccc1F	2325742227	WYBUQODDQLYRJW-CVEARBPZSA-N	301.405	3.636	0	50	DHAA	
c1ccc(N=c2nc(-c3ccn(C4CCCCC4)n3)o[nH]2)cc1	2325822811	QFWGLEMKTXUHND-UHFFFAOYSA-N	309.373	3.604	0	50	DHAA	
CCOc1ccc(/C=C/c2ccc(-n3ccnc3O)nc2)cc1	2325826576	GCIMFTCEIQQIQY-ONEGZZNKSA-N	307.353	3.542	0	50	DHAA	
O=C(COc1ccccc1Br)Nc1ccc(F)cc1	37981	QEDPQGWXGFXUJE-UHFFFAOYSA-N	324.149	3.606	0	50	DHAA	
CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1	59918	HNONKNYXMSFUIO-UHFFFAOYSA-N	309.214	3.525	0	50	DHAA	
S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl	372118	DZNSSVMORJLCSW-UHFFFAOYSA-N	312.225	3.875	0	50	DHAA	
CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1	454876	HCAUFUQQPBGKTA-UHFFFAOYSA-N	314.410	3.521	0	50	DHAA	
Cc1cccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)c1	610228	YISYUQMIGLIZKT-UHFFFAOYSA-N	314.429	3.632	0	50	DHAA	
COc1cc(C=O)ccc1OCc1cccc(Br)c1	2566727	YWDKLAJVJRMZCI-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
C[C@H](NC(=O)c1cc(-c2ccc(O)cc2)on1)c1ccccc1	3907748	OOVKEPDYIIDFFU-LBPRGKRZSA-N	308.337	3.538	0	50	DHAA	
Cc1ccc2cccc(OCCCOc3ccccc3CO)c2n1	4865917	GYLIODDWNQLVJC-UHFFFAOYSA-N	323.392	3.883	0	50	DHAA	
O=C(CN1CCc2ccccc2C1)Nc1cccc2ccccc12	8520569	JHDGBGGRMFFSPC-UHFFFAOYSA-N	316.404	3.837	0	50	DHAA	
CC(C)=CC(=O)N[C@H]1CCCc2c1cnn2-c1cccc(C)c1C	11753719	KRDHDEBARKJIRP-KRWDZBQOSA-N	323.440	3.949	0	50	DHAA	
CC[C@@H](C)NC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	12404385	CZLCLPZCBOQYCC-GFCCVEGCSA-N	314.360	3.606	0	50	DHAA	
O=c1c2ccccc2nc(S)n1CCCCc1ccccc1	17032151	VQYLJVINOPOWIF-UHFFFAOYSA-N	310.422	3.708	0	50	DHAA	
CN(C)CCN(Cc1ccccc1)Cc1ccc(Cl)cc1	19637655	NPOSDHRAMJDWGH-UHFFFAOYSA-N	302.849	3.904	0	50	DHAA	
O=C(Nc1ccccc1)c1cccnc1NCc1ccccc1	19848988	XRZJAUUASLFBDG-UHFFFAOYSA-N	303.365	3.946	0	50	DHAA	
O=C(c1ccc(-c2cccc(-c3cc[nH]n3)c2)o1)N1CCCC1	20110121	LWKLOCFKXLLYCH-UHFFFAOYSA-N	307.353	3.573	0	50	DHAA	
COc1ccc(CC[C@@H](C)NCCc2ccc(F)cc2)cc1	23282877	WGTFKXBTXJROHP-OAHLLOKOSA-N	301.405	3.988	0	50	DHAA	
CC(C)(C)OC(=O)NC1(c2ccc(Br)cc2)CC1	65336817	ZJEMFURAGDYBTG-UHFFFAOYSA-N	312.207	3.963	0	50	DHAA	in-vitro
CCc1cc(CN(C)C(=O)c2cc(C)nc3ccc(C)cc23)on1	65399379	ZUMAHBGPTGUTAP-UHFFFAOYSA-N	323.396	3.674	0	50	DHAA	
Cc1ccc(-c2ccnc(-c3ccccc3C(=O)O)n2)c(C)n1	71404039	DMGNZESMWXVMPD-UHFFFAOYSA-N	305.337	3.521	0	50	DHAA	
c1ccc([C@@H]2CCCN2Cc2ccc(-n3ccnc3)cc2)nc1	72154499	ZARGOOIBKLBSON-IBGZPJMESA-N	304.397	3.604	0	50	DHAA	
CCc1cc(N[C@H](c2cc(C)ccn2)C2CC2)n2nccc2n1	72410344	FBBVOAVQVWKLBR-SFHVURJKSA-N	307.401	3.558	0	50	DHAA	
COCC1(NC(=O)CCCc2ccc(Cl)cc2)CCCC1	77439827	VEHABJLEYNFICD-UHFFFAOYSA-N	309.837	3.738	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)Nc1ccc(OC)c(OC)c1	97446941	YZQQPPNDHDIBMZ-CQSZACIVSA-N	304.390	3.666	0	50	DHAA	
COC(=O)c1cc(Br)cc(OCc2ccccc2)c1	97756803	XRXQMBJXLSNIJJ-UHFFFAOYSA-N	321.170	3.815	0	50	DHAA	
C[C@H](N[C@@H]1CC(C)(C)OC1(C)C)c1nnc(-c2ccccc2)o1	119879857	YTKMXOHMHQUMLX-GXTWGEPZSA-N	315.417	3.733	0	50	DHAA	
C[C@@H](C(=O)N1CCCSc2ccc(F)cc21)c1cccnc1	190435901	FRPGZPGCIDPVAT-GFCCVEGCSA-N	316.401	3.853	0	50	DHAA	
Cc1nn(C)cc1[C@H](C)NCC1=Cc2cc(Cl)ccc2OC1	237543916	AXKSFGFQDFPELN-NSHDSACASA-N	317.820	3.509	0	50	DHAA	
OC1(c2ccccc2)CCN(c2ccc3ccccc3n2)CC1	274234840	FWIWQUWPAZXJRB-UHFFFAOYSA-N	304.393	3.723	0	50	DHAA	
Cc1cnn([C@@H](C)C2CC2)c1NC(=O)N1CCC2(CCCC2)C1	299795893	NLXFFEZGPYUHTP-AWEZNQCLSA-N	316.449	3.961	0	50	DHAA	
Cc1c(Cl)c(C(=O)N2CC[C@@H]2c2ccc(Cl)cc2)nn1C	421774189	LHKHZQQKRLQNQA-GFCCVEGCSA-N	324.211	3.623	0	50	DHAA	
O=C(c1ncccc1F)N1CCCCc2cc(Cl)ccc21	622959617	HDMUOPRLGJWUQD-UHFFFAOYSA-N	304.752	3.857	0	50	DHAA	
C[C@H]1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2	1320548761	UZYVMQAVXRZSRC-ZDUSSCGKSA-N	318.465	3.762	0	50	DHAA	
CCOc1ccccc1CCCN[C@@H]1CCN(c2ccccc2)C1	1506411707	KFFDDMBYACFQNO-LJQANCHMSA-N	324.468	3.886	0	50	DHAA	
CC[C@]12C[C@H]1CN(c1cc(C)c3cc(OC)cc(OC)c3n1)C2	1775981766	WIQGNRKUHLECCL-ORAYPTAESA-N	312.413	3.797	0	50	DHAA	
C[C@@H](c1nc2ccccc2o1)N1CCC(Cc2cc[nH]n2)CC1	1775985481	QJOOAIKLGIHKNJ-ZDUSSCGKSA-N	310.401	3.567	0	50	DHAA	
C[C@@H](C[C@@H]1CCOC1)Sc1nnc(-c2ccc(F)cc2)n1C	1775997669	JJIYUHJDOIVURJ-RYUDHWBXSA-N	321.421	3.528	0	50	DHAA	
CCN1CCC[C@H](c2nccn2-c2ccc3sncc3c2)C1	1857687478	STNYKHCLUOWXNM-ZDUSSCGKSA-N	312.442	3.681	0	50	DHAA	
CC(C)(O)CCn1ccnc1-c1ccc(CC(F)(F)F)cc1	1857708157	IDNBXOIBFXKBIC-UHFFFAOYSA-N	312.335	3.816	0	50	DHAA	
CCc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1	97597	PUICXUALEILJDT-UHFFFAOYSA-N	302.186	3.660	0	50	DHAA	
O=C(Nc1ccccc1)Nc1nnc(-c2ccc(F)cc2)s1	294183	VLTQNTKCWXODKG-UHFFFAOYSA-N	314.345	3.988	0	50	DHAA	
O=C1CCCC[C@H]1[C@@](O)(C(=O)c1ccccc1)c1ccccc1	330257	PXBWAWRNLQTXPA-YLJYHZDGSA-N	308.377	3.516	0	50	DHAA	
O=C1c2ccccc2-c2cccc(I)c21	398875	NUFRSCSTCQDOJM-UHFFFAOYSA-N	306.102	3.503	0	50	DHAA	
Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)C[C@H](c1ccccc1)C2	427698	OMMQVOAXEPRMHH-CQSZACIVSA-N	311.381	3.801	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1OC	450035	PIXNZPJVQOAMFS-LBPRGKRZSA-N	317.410	3.823	0	50	DHAA	
C[C@H](NC(=O)[C@@H](C)Oc1cccc(Cl)c1)c1ccccc1	475091	OPSTWQIUBWCWLG-QWHCGFSZSA-N	303.789	3.985	0	50	DHAA	
CSc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1	528353	NVFURVHHLDXBEI-UHFFFAOYSA-N	307.440	3.826	0	50	DHAA	
CC(=O)C(Cc1ccc(Cl)nc1)Cc1ccc(Cl)nc1	1386516	IMRMUIUAXWXUNZ-UHFFFAOYSA-N	309.196	3.774	0	50	DHAA	
CSc1ccc(-c2cc(C(=O)O)nn2-c2ccccc2)cc1	2527286	XRSTZRPINLYDRU-UHFFFAOYSA-N	310.378	3.959	0	50	DHAA	in-vitro
C/C=C/c1ccc(OCCOCCN[C@H](C)CC)c(OC)c1	2825484	WESQFUKAPRTHFY-KEDPEKRHSA-N	307.434	3.512	0	50	DHAA	
C[C@H]1CCCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1	3564584	KKZXFHYAKQWHOT-JTQLQIEISA-N	301.217	3.664	0	50	DHAA	
COc1ccc(-n2c(C)c(C(=O)O)c3cc(OC)ccc32)cc1	4344227	UKQBXLSJGZQLIO-UHFFFAOYSA-N	311.337	3.654	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2ccccc2Cl)C1	6699397	KJLDHYBSPPDMKK-NWDGAFQWSA-N	307.777	3.726	0	50	DHAA	
O=C(NCc1cccnc1)c1cc2c(s1)CCCCCC2	8156544	RFXXRKNMVUPYQM-UHFFFAOYSA-N	300.427	3.732	0	50	DHAA	
Cc1ccccc1CN1CCC[C@@](CO)(Cc2ccccc2)C1	11874166	YVQKCCVHYYRBHC-OAQYLSRUSA-N	309.453	3.812	0	50	DHAA	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cn1	12380841	CRGGNUZXKLKWIA-SECBINFHSA-N	311.168	3.794	0	50	DHAA	
Cc1nc2ccc(NC(=S)N3CCC(C)CC3)cc2nc1C	13556159	GLRJYEQAQWEQIO-UHFFFAOYSA-N	314.458	3.675	0	50	DHAA	
Cc1ccc(C)c([C@@H](C)NS(=O)(=O)Cc2ccc(F)cc2)c1	13613704	UMEOJDHZPYPMIC-CQSZACIVSA-N	321.417	3.623	0	50	DHAA	
Cc1oc(-c2cccc(Cl)c2)nc1CN1C[C@H](C)O[C@H](C)C1	19227752	MKQVSLJCVZGIHJ-TXEJJXNPSA-N	320.820	3.913	0	50	DHAA	
Clc1cccc(CN2CCN(C[C@H]3CC=CCC3)CC2)c1	20437269	OIDXZLIXHSLXJS-INIZCTEOSA-N	304.865	3.814	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)NC2CCCCCCC2)C1	59741411	PTPPXJSXBZPPOL-OAHLLOKOSA-N	322.493	3.500	0	50	DHAA	
Clc1cccc2ncn3nc(Cc4cccs4)nc3c12	61720976	QIRBGJHRWBRWGO-UHFFFAOYSA-N	300.774	3.583	0	50	DHAA	
CC(C)c1cncnc1N1CCO[C@H](c2ccc(Cl)cc2)C1	71415585	PYZIYYBDIDIAED-INIZCTEOSA-N	317.820	3.831	0	50	DHAA	
c1ccc(C2CN(Cc3ccc([C@H]4CCCO4)s3)C2)nc1	72146156	QIHDCRUJWNLUKL-MRXNPFEDSA-N	300.427	3.594	0	50	DHAA	
C[C@@H](c1ccon1)N(C)Cc1c(Cl)ccc(O)c1Cl	97797298	ZAHCJRCAGADAPU-QMMMGPOBSA-N	301.173	3.880	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@]12C(=O)CC[C@@H]1C2(C)C	101140312	UYJUVLYJGWENSM-ULPMNANESA-N	306.446	3.996	0	50	DHAA	
O=C(c1ccccc1NCc1cccs1)N1C[C@H]2CC[C@H]1C2	102591111	VRKFXGROTZJILS-KBPBESRZSA-N	312.438	3.985	0	50	DHAA	
O=C(NCc1cccnc1)N(C1CC1)[C@H]1CCCc2ccccc21	120968206	QWXWYPVLVWMJNQ-IBGZPJMESA-N	321.424	3.833	0	50	DHAA	
CC(=O)N(C)CCc1nc(C23CC4CC(CC(C4)C2)C3)cs1	124691366	AOEGPCWYMDMPLZ-UHFFFAOYSA-N	318.486	3.632	0	50	DHAA	
COC(=O)[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1	169620337	UNSHPYYIAQJNFO-HNNXBMFYSA-N	302.757	3.870	0	50	DHAA	
CN1CCCN(C(=O)Nc2cccc(-c3cccs3)c2)CC1	180667258	LIUJWFOSNJRDPK-UHFFFAOYSA-N	315.442	3.585	0	50	DHAA	
COc1cc(SC)ccc1NC(=O)N1C[C@H]2CCC[C@H]2C1	192679502	ZXVYTBQCMGQYKO-TXEJJXNPSA-N	306.431	3.681	0	50	DHAA	
CC[C@H](NC[C@H](O)c1ccccc1F)c1ccccc1OC	192931408	XGRUIBZHBGRVKO-IRXDYDNUSA-N	303.377	3.609	0	50	DHAA	
COc1ccnc(CNC(=O)[C@H](c2ccccc2)C2CCCC2)c1	215275645	VQYPTCPYFNTQRQ-LJQANCHMSA-N	324.424	3.680	0	50	DHAA	
CCCc1ccc(CN2CC(Oc3cccc(OC)c3)C2)o1	216086616	VAFIHPUWJDVYMT-UHFFFAOYSA-N	301.386	3.504	0	50	DHAA	
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)[C@H]1CCC[C@@H](O)C1	219855852	UPXZJNWBRNURNT-VQTJNVASSA-N	323.436	3.863	0	50	DHAA	
Clc1cccc(CN(CCN2C[C@H]3CC[C@@H]2C3)C2CC2)c1	244773752	PFSYFUMHCBQAIC-MAUKXSAKSA-N	304.865	3.789	0	50	DHAA	
C[C@]12C=C[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	257345894	MQKCILYFKAJWDB-SXJNSPEGSA-N	302.458	3.837	0	50	DHAA	
CSCc1cccnc1C(=O)Nc1cccc(F)c1Cl	362242036	AMLVALLCFRGSCG-UHFFFAOYSA-N	310.781	3.989	0	50	DHAA	
CCc1c(-c2csc(C3(N)CCCC3)n2)[nH]c(C)c1C(C)=O	434665248	ZKMSEJIJWHLYPG-UHFFFAOYSA-N	317.458	3.940	0	50	DHAA	
C[C@H](O)c1cccc(-c2ccc(C(=O)N3CCCCCC3)cc2)n1	534592817	BCECVKWTXOQLFB-HNNXBMFYSA-N	324.424	3.818	0	50	DHAA	
CCn1cc(CN[C@H](C)CCc2c[nH]c3ccccc23)c(C)n1	534655924	TUFGZYIAJZKICD-CQSZACIVSA-N	310.445	3.804	0	50	DHAA	
Cc1cc(C(F)(F)F)nc(N[C@H](C)c2ncc(C)s2)n1	680375278	OLKJQEIRUQUTDN-MRVPVSSYSA-N	302.325	3.742	0	50	DHAA	
O=C(NCc1cccs1)N1CCOc2ccc(Cl)cc2C1	825569577	CVKWSZXZYVUKBU-UHFFFAOYSA-N	322.817	3.506	0	50	DHAA	
CCc1cc(OC)c(OC[C@@H](OC)C2CCCC2)c(OC)c1	1875357301	ALMXFTXMYVFWKX-QGZVFWFLSA-N	308.418	3.850	0	50	DHAA	
COC1(CN(C)C(=O)Nc2ccc(OCC3CC3)cc2)CCC1	2325799811	ZGQWMCRVOLEOJF-UHFFFAOYSA-N	318.417	3.508	0	50	DHAA	
Cc1ccccc1C[C@H](CO)CN[C@@H](C)Cc1ccccc1C	2325841176	HKLNUTVHQKWTGN-OALUTQOASA-N	311.469	3.675	0	50	DHAA	
Cn1cc(-c2ccc(Cn3cc(CO)cn3)cc2)c2ccccc21	2325843842	RMYVVOPUYMLUTO-UHFFFAOYSA-N	317.392	3.582	0	50	DHAA	
O=C(OCc1ccncc1)c1cc(-n2cccc2)ccc1Cl	2325855388	WOKQACLISQBNGH-UHFFFAOYSA-N	312.756	3.883	0	50	DHAA	
Oc1cc2cc(O)c(Br)cc2cc1Br	163907	UAECXNARJOIHAO-UHFFFAOYSA-N	317.964	3.776	0	50	DHAA	in-vitro
O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)C1CCCCC1	170862	XKIPMVXDDDLWCQ-UHFFFAOYSA-N	322.836	3.695	0	50	DHAA	
Cc1ccccc1CN1c2cccc3cccc(c23)S1(=O)=O	184770	XDTMACKNQATELC-UHFFFAOYSA-N	309.390	3.857	0	50	DHAA	
O=C(Nc1ccccc1Cl)OCc1ccc2c(c1)OCO2	397315	CAEBNSKSTRNABO-UHFFFAOYSA-N	305.717	3.817	0	50	DHAA	
CC(C)(CCC(=O)NC1CCCCC1)C(=O)NC1CCCCC1	1022360	ZWUKDUMNOBZTAQ-UHFFFAOYSA-N	322.493	3.691	0	50	DHAA	
C[C@@H](NC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1)c1ccccc1	2851507	ZHJNMUGAYXTXEV-CQSZACIVSA-N	324.424	3.800	0	50	DHAA	
COc1ccc(-c2noc(COc3ccc(Cl)cc3)n2)cc1	2956291	MHAYJDADWWEKHM-UHFFFAOYSA-N	316.744	3.978	0	50	DHAA	
CCc1ccc(OCCOc2ccc(C=O)cc2OC)cc1	2991008	BEVSQDJAADWOTB-UHFFFAOYSA-N	300.354	3.528	0	50	DHAA	
O=C1C[C@H](c2ccccc2)CN1C(=O)C12CC3CC(CC(C3)C1)C2	3905403	SXFKKRXUZHLCHI-CARYKQCGSA-N	323.436	3.746	0	50	DHAA	
c1ccc(CNc2ccc(-c3nc4ncccc4o3)cc2)nc1	4973795	UMYOJOVPNFHDQA-UHFFFAOYSA-N	302.337	3.897	0	50	DHAA	
CCN(C[C@H](O)COc1ccc(C)cc1C)C1CCCCC1	5795067	WWLBHPQCRBGOFL-SFHVURJKSA-N	305.462	3.698	0	50	DHAA	
CC(=O)c1c(C)nc(-c2ccc(OCc3ccccc3)cc2)n1O	6110199	KWDCSBBWIORUCC-UHFFFAOYSA-N	322.364	3.877	0	50	DHAA	
Cc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C	6502369	NOQUIGLWDHSSRW-UHFFFAOYSA-N	301.820	3.819	0	50	DHAA	
COc1ccccc1OCCn1c(=S)[nH]c2ccccc21	6533682	NWBZAFBGJIRPBT-UHFFFAOYSA-N	300.383	3.786	0	50	DHAA	
COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccccc1	6700854	BBOKFYBZDAZCIM-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
Cc1cc(C)c(C(=O)N2CCN(c3ccccc3)CC2)c(C)c1	6715297	YHSHTVKFTLPOQF-UHFFFAOYSA-N	308.425	3.574	0	50	DHAA	
Cc1cccc(C)c1OCC(=O)Nc1nc2ccccc2s1	9111423	NYWGJGMEJBQXGZ-UHFFFAOYSA-N	312.394	3.931	0	50	DHAA	
O=C(C1CCC1)N1CCC[C@@H](CCc2c(F)cccc2F)C1	12208280	UXXQACOBVWKUAY-ZDUSSCGKSA-N	307.384	3.936	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(OC[C@H]3CCCO3)cc2)cc1	14638608	JWXLEGZVJBTWSY-GOSISDBHSA-N	311.381	3.805	0	50	DHAA	
CCn1cc(C(=O)CN2CCc3ccccc3C2)c2ccccc21	36247465	OCJVGFSOCVNUCZ-UHFFFAOYSA-N	318.420	3.902	0	50	DHAA	
OCc1ccccc1Oc1ccc(CN2CCCC2)cc1F	67654972	ZEARHZGSLWDZHQ-UHFFFAOYSA-N	301.361	3.706	0	50	DHAA	
Clc1ccnc2c1c(Br)nn2[C@@H]1CCCCO1	95631120	QKUFHSZAFGCBAQ-QMMMGPOBSA-N	316.586	3.546	0	50	DHAA	in-vitro
CC(C)(C)c1nc2cc(NC(=O)c3ccncc3F)ccc2[nH]1	172824068	DYVQFTNVDLOCAL-UHFFFAOYSA-N	312.348	3.647	0	50	DHAA	
Cc1cnc(CN2C[C@@H](c3cccc(Cl)c3)OC[C@@H]2C)o1	189510671	JSYCSNYMQDMMJP-NHYWBVRUSA-N	306.793	3.598	0	50	DHAA	
O=C(c1ccc(F)c(F)c1F)N(c1ccccc1)[C@H]1CCOC1	192082291	MUHIYKMBKRLDKR-LBPRGKRZSA-N	321.298	3.540	0	50	DHAA	
Cc1ccc(C)c([C@@H]2CCCN2C(=O)Nc2cnns2)c1	192332942	OUGMZCVXFMBXEQ-ZDUSSCGKSA-N	302.403	3.524	0	50	DHAA	
CCN(C(=O)C[C@H](N)c1ccccc1)[C@H](C)c1ccc(F)cc1	237040760	LUBWLVYBEBRMMY-KDOFPFPSSA-N	314.404	3.825	0	50	DHAA	
FC(F)(F)c1ncc(CN2CCOc3ccccc32)s1	253432781	OABOOTKAFKKZSV-UHFFFAOYSA-N	300.305	3.561	0	50	DHAA	
COc1ccc(C[C@@H](C)N[C@@H](C)Cc2ccccc2)cc1OC	320571087	QHQBHDHZRNEONH-JKSUJKDBSA-N	313.441	3.856	0	50	DHAA	
O=C(Nc1nccn1-c1ccccc1)N1CCCC(F)(F)CC1	626534481	NHUMMVLAQMCPRE-UHFFFAOYSA-N	320.343	3.525	0	50	DHAA	
Cc1ccc(CC(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)O)cc2)cc1C	630329362	XUQHMHHQKKZNLH-ZWKOTPCHSA-N	323.392	3.673	0	50	DHAA	
COc1cccc(C(C)(C)C(=O)N2CCCc3occc3C2)c1	868404432	MBMFEQIDUVRUOC-UHFFFAOYSA-N	313.397	3.541	0	50	DHAA	
CC[C@@H](NC(=O)C1CCC(O)CC1)c1cccc2ccccc12	899655763	NGHJPSIWUGHDAU-LADRWXRNSA-N	311.425	3.958	0	50	DHAA	
CC(C)NC1CCN([C@@H]2CCCc3c(Cl)ccnc32)CC1	952883133	WWSDVYKLXFXORW-MRXNPFEDSA-N	307.869	3.575	0	50	DHAA	
CCCC1CCC(CN[C@H]2CCOC3(CC(C(=O)O)C3)C2)CC1	1119550704	WQVHRPNHCLVRBT-WCWCZOKXSA-N	323.477	3.595	0	50	DHAA	
COC[C@H](C)Oc1cccc(-c2c(C)ccc3c2CC(=O)N3)c1	1875283295	MRUBICYEBMQSGW-ZDUSSCGKSA-N	311.381	3.570	0	50	DHAA	
C/C(=C/c1nc([C@H]2CCN2)no1)c1ccc(C(F)(F)F)cc1	1875319559	HTCFHMMDKAQNFM-JLVNDZCYSA-N	309.291	3.683	0	50	DHAA	
CO[C@H](COC(=O)c1cc(C)ccc1O)c1ccc(Cl)cc1	2325874219	DZEGAXZCFWCMMH-MRXNPFEDSA-N	320.772	3.899	0	50	DHAA	
Clc1ccccc1CSc1nnnn1-c1ccccc1	36141	OHYREVQBEJUKPV-UHFFFAOYSA-N	302.790	3.608	0	50	DHAA	
O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1	46254	MDPXOHXICGMESV-UHFFFAOYSA-N	300.539	3.948	0	50	DHAA	
CCCn1cnc2sc(C)c(-c3ccc(F)cc3)c2c1=O	148207	ULDXMFRSWOIZCX-UHFFFAOYSA-N	302.374	3.983	0	50	DHAA	
COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1	358313	MTDOMJONLZHDLA-UHFFFAOYSA-N	313.378	3.649	0	50	DHAA	
O=C(COC(=O)[C@@H]1C=CCCC1)c1ccc(Br)cc1	448529	CATWLMSASIDGPX-GFCCVEGCSA-N	323.186	3.531	0	50	DHAA	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)C1	452062	LXIDOQKVJIFKJY-GFCCVEGCSA-N	323.845	3.914	0	50	DHAA	
COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1	1000138	JDDHHOXSVRSDQC-UHFFFAOYSA-N	305.377	3.707	0	50	DHAA	
CCn1cc(Cl)c(C(=O)Nc2ccccc2C(F)(F)F)n1	1432204	CXPPUELCMWMPQH-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
O[C@]12CCCC[C@H]1[C@H](c1cccc(Cl)c1Cl)NCC2	6658427	VIWGFBVZEDAVEE-CQDKDKBSSA-N	300.229	3.949	0	50	DHAA	
Cc1ccc(-c2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cc1	13322488	TZFFWVAYERVOFY-OKILXGFUSA-N	302.443	3.728	0	50	DHAA	
Cc1ccc([C@@H](NC(=O)c2ccccc2)c2cccnc2)cc1	15839659	XSYRUCUQQGKEPC-LJQANCHMSA-N	302.377	3.909	0	50	DHAA	
COc1ccc2nc(C)cc(Nc3ccccc3C(=O)O)c2c1	19703277	IOXLHUBVQAIDGO-UHFFFAOYSA-N	308.337	3.994	0	50	DHAA	biogenic
Cc1[nH]c2c(-c3nc(Cc4cccnc4)no3)cccc2c1C	20538618	ZAOSEIDFLVWGOK-UHFFFAOYSA-N	304.353	3.821	0	50	DHAA	
CCN1CCC(CC(=O)N(Cc2ccsc2)CC(C)C)CC1	55120102	UNHFZGSHAHNVJC-UHFFFAOYSA-N	322.518	3.855	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)C(=O)c2cn(C)c3ccccc23)c1	55371185	LOVDOJKOCCQPFX-HNNXBMFYSA-N	321.424	3.585	0	50	DHAA	
Cc1ccsc1CN(CCN(C)C)Cc1sccc1C	55568765	CCFDQDNXLOYPHB-UHFFFAOYSA-N	308.516	3.990	0	50	DHAA	
COc1ccc(F)cc1-c1ccc([C@H](C)N2CCOCC2)cc1	67804906	ASNAIQXFMXXDGM-AWEZNQCLSA-N	315.388	3.895	0	50	DHAA	
Clc1cccc2ccc(N3CCC[C@@H](c4ccn[nH]4)C3)nc12	67934737	PTSKTGWGDMQBBS-CYBMUJFWSA-N	312.804	3.995	0	50	DHAA	
Cc1nc(CN2CCC[C@H](CCc3ccc(F)cc3)C2)co1	71748817	GLVFHOQGWVEJBU-MRXNPFEDSA-N	302.393	3.967	0	50	DHAA	
COC(=O)c1cc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1	97757130	KBTSTPPIXPFYLO-UHFFFAOYSA-N	324.254	3.888	0	50	DHAA	
C[C@@H](NC(=O)N[C@H]1CC(C)(C)c2ccccc21)c1cccnc1	128825189	ZKDDNNWWRYUAIJ-DYVFJYSZSA-N	309.413	3.864	0	50	DHAA	
c1ccc(-c2nc(CN(Cc3ccccn3)C3CC3)co2)cc1	181356968	UHKBELUSSQWAND-UHFFFAOYSA-N	305.381	3.901	0	50	DHAA	
CCCn1ncc(CN2CCC[C@H]2c2cccc(OC)c2)c1C	216095077	IIIDPCPVUIVEIO-IBGZPJMESA-N	313.445	3.947	0	50	DHAA	
C[C@H](NCCOC[C@@H]1CCCO1)C1(c2ccccc2)CCCC1	225407396	HQFZEECYLGEPCI-HKUYNNGSSA-N	317.473	3.672	0	50	DHAA	
C[C@@H]1CCc2sc(C(=O)O[C@@H]3[C@H]4CCO[C@H]4C3(C)C)cc2C1	252516569	UJIDQFKCAPSQCE-PDUOOLKUSA-N	320.454	3.843	0	50	DHAA	
CN(Cc1ccccc1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1	261508278	QZFCAOGECMVMDZ-INIZCTEOSA-N	304.434	3.518	0	50	DHAA	
Cc1ccc([C@H]2OCCC[C@H]2CNC(=O)c2cncc(C)c2)cc1	266320338	GNRXTCONWPTTQQ-PKOBYXMFSA-N	324.424	3.596	0	50	DHAA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1Nc1nc2ccccc2o1	284428171	AISIBMLPXOKNTG-BBRMVZONSA-N	312.373	3.547	0	50	DHAA	
CN(C(=O)OC(C)(C)C)c1ccc(NCc2cscn2)cn1	296079706	QKYOYQCJEFXPFA-UHFFFAOYSA-N	320.418	3.522	0	50	DHAA	
Cc1cc(NC(=O)N2CC=C[C@H]2C(C)C)n(C2CCCC2)n1	299771045	YQXPICTUPUGKQE-HNNXBMFYSA-N	302.422	3.735	0	50	DHAA	
Cc1cccc([C@H](NC(=O)c2ccc3[nH]ccc3c2)C2CC2)n1	584901668	AZYPLEPKSVRTCC-GOSISDBHSA-N	305.381	3.752	0	50	DHAA	
CCc1cc(CC)nc(NCc2ccccc2-c2cnn(C)c2)n1	672244001	UQABEICEKMFTQV-UHFFFAOYSA-N	321.428	3.614	0	50	DHAA	
O=C(Nc1cccc(Oc2ccccc2)n1)[C@@H]1CC12CCOCC2	889470004	PTLGIESCQDMUEG-HNNXBMFYSA-N	324.380	3.629	0	50	DHAA	
CC(C)(C)NC(=O)NCC[C@@H](c1ccccc1)c1ccco1	952968122	JRYXUHYZYSUPRS-HNNXBMFYSA-N	300.402	3.899	0	50	DHAA	
CC[C@@]12C[C@@H]1CN(c1ncnc(Oc3cccnc3C)c1C)C2	1800412028	USCXPEOHMFAGKN-KDOFPFPSSA-N	310.401	3.517	0	50	DHAA	
c1ccc2nc(-c3noc([C@H]4CC5(CCCC5)CO4)n3)cnc2c1	1875305544	DRKBQZJGIZEJAO-OAHLLOKOSA-N	322.368	3.702	0	50	DHAA	
Cc1nccc(OCc2cn(-c3ccc(Cl)cc3)nn2)c1C	2325858428	MOFHBEQTWOLERX-UHFFFAOYSA-N	314.776	3.512	0	50	DHAA	
Cc1ccc([C@H](O)c2cncc(-c3ccc4c(c3)OCO4)c2)cc1	2325865037	KIBWGJSVKNVECH-FQEVSTJZSA-N	319.360	3.867	0	50	DHAA	
CC(=O)Oc1ccccc1C(=O)Nc1cc(Cl)ccc1C	441445	BDSNRBGZFDOHOI-UHFFFAOYSA-N	303.745	3.826	0	50	DHAA	
CC(=O)Nc1ccc2nc(NC(=O)c3cccs3)sc2c1	613234	MUGFDRYLKPLRIQ-UHFFFAOYSA-N	317.395	3.569	0	50	DHAA	
O=C(COc1ccc(F)cc1)Nc1nc2ccc(F)cc2s1	2876600	QYYVIKGTJYBQHP-UHFFFAOYSA-N	320.320	3.592	0	50	DHAA	
C[C@H](/C=C/c1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O	3871818	UAIYNMRLUHHRMF-BTDICHCPSA-N	316.332	3.790	0	50	DHAA	in-vitro
Cc1cccc(C(=O)Nc2cc(C)n(Cc3ccc(F)cc3)n2)c1	4867900	UZGVQKHJATVCSU-UHFFFAOYSA-N	323.371	3.940	0	50	DHAA	
CCCN1CCC[C@](CCOc2ccccc2)(C(=O)OCC)C1	12206024	OSKJUIBQMJUSFB-LJQANCHMSA-N	319.445	3.511	0	50	DHAA	
Cc1c([C@@H](C)NC2CCSCC2)cnn1-c1cccc(F)c1	12755236	SAKKOLLOJRWDPY-GFCCVEGCSA-N	319.449	3.866	0	50	DHAA	
CC[C@@H](C)N(Cc1cc2c(cc1OC)OCO2)C1CCCC1	55242180	KTKIVLVXXPRZJW-CYBMUJFWSA-N	305.418	3.967	0	50	DHAA	
CC(=O)NCC1=CCCN(C(c2ccccc2)c2ccccc2)C1	65432941	HIGJXEZNOCEOPO-UHFFFAOYSA-N	320.436	3.544	0	50	DHAA	
c1csc(-c2ccc(CCc3nc([C@H]4CCOC4)no3)o2)c1	96133509	GDDVJOGBKLKWDS-NSHDSACASA-N	316.382	3.680	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]2C1	100596338	BTGWUADVMNXUFH-OKILXGFUSA-N	303.789	3.884	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1	100633887	AJQUBZOGUDYWCL-ZIAGYGMSSA-N	323.314	3.941	0	50	DHAA	in-vitro
CC(C)(C)c1cnc(COC(=O)c2cc(Cl)c(Cl)[nH]2)o1	113472894	IWOVOZCXCHMYME-UHFFFAOYSA-N	317.172	3.964	0	50	DHAA	
CCO[C@H]1C[C@@H](N(C)Cc2csc(CC)n2)C12CCCC2	170637257	BSCLIKUOKSLGAP-CABCVRRESA-N	308.491	3.875	0	50	DHAA	
CC(C)c1nnc(NC(=O)[C@@H]2C[C@@]23CCc2ccccc23)s1	175215051	QHTCIJMKHJOBST-SUMWQHHRSA-N	313.426	3.504	0	50	DHAA	
C[C@@H](Nc1ccc(NC(=O)C2=COCCO2)cc1)c1ccccc1	195098374	XCLANAKUUUUMRM-CQSZACIVSA-N	324.380	3.686	0	50	DHAA	
CS[C@@H](C)CCN1CCC(c2nc3ccccc3[nH]2)CC1	215866808	NANSTQJJFYBXEK-ZDUSSCGKSA-N	303.475	3.884	0	50	DHAA	
CC[C@H](NC(=O)c1ccc(O)c(Cl)c1)c1cccc(C)n1	222549001	YBEVRDLNMKMCNZ-ZDUSSCGKSA-N	304.777	3.630	0	50	DHAA	
O=C(CSCc1cccs1)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	240333247	FCLAPKWPJYMOOI-MBEZOWKRSA-N	321.511	3.922	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)NCc1ccc(C(C)(F)F)cc1	293888263	YJALADOLIPGMNR-SNVBAGLBSA-N	321.371	3.558	0	50	DHAA	
Cc1ccccc1C1=CCN(C(=O)c2cc(O)nc(C(C)C)c2)C1	329382377	OKAAFQMIQTZQKJ-UHFFFAOYSA-N	322.408	3.758	0	50	DHAA	
CNc1ccc(Cl)cc1C(=O)N(C)[C@@H](C)c1ccncc1	395004497	SHIZBJLLTUJCLA-NSHDSACASA-N	303.793	3.610	0	50	DHAA	
O=C(CC[B-](F)(F)F)Nc1ccc(Br)cc1F	396142430	QKVNXTYKTVESAA-UHFFFAOYSA-N	312.877	3.764	0	50	DHAA	
CCC(CC)CNC(=O)N(Cc1ccsc1)C[C@@H]1CCCO1	426510629	NAZPLPRYOKQTKG-INIZCTEOSA-N	324.490	3.875	0	50	DHAA	
CCN(Cc1ccc(Cl)cc1)C(=O)NCC[C@@H]1CCCOC1	534670774	NXVSTCBVHJXBDY-HNNXBMFYSA-N	324.852	3.688	0	50	DHAA	
CC[C@H](NC1CCN(c2ccccc2F)CC1)c1ncc(C)[nH]1	584889360	JKLDNYWGACNIIU-INIZCTEOSA-N	316.424	3.567	0	50	DHAA	
CN(Cc1cccc2[nH]ccc12)C(=O)C1(C(F)F)CCCC1	606443278	OCYBCPNRGSVNOG-UHFFFAOYSA-N	306.356	3.952	0	50	DHAA	
CC(C)(NC(=O)c1cccc(C(F)F)c1F)[C@H]1CCCCO1	871173464	RQCLGPVNGMWLFQ-GFCCVEGCSA-N	315.335	3.841	0	50	DHAA	
COc1ccc2c(c1)CC[C@H]2C(=O)Nc1ccc(C2CC2)cn1	888280708	ZAFXSLJAALJMFO-QGZVFWFLSA-N	308.381	3.636	0	50	DHAA	
C[C@@H](Cc1ccco1)C(=O)Nc1ccc(Nc2ncccn2)cc1	1448738281	ZFXFOSAMURADQL-ZDUSSCGKSA-N	322.368	3.631	0	50	DHAA	
C/C(=C(/F)C(=O)Nc1ccccc1N=S(C)(C)=O)C1CC1	1616035837	HTMYSSGAPYEEFI-UVTDQMKNSA-N	310.394	3.638	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCC(F)(F)CC2)cc1C(=O)O	1875288405	AGHRVKRMWMCQCM-NSHDSACASA-N	311.328	3.847	0	50	DHAA	
C[C@@H](NCc1ccsc1-n1cccc1)c1cncc(F)c1	2325742479	JSCBEXLPGOHNLJ-GFCCVEGCSA-N	301.390	3.924	0	50	DHAA	
COc1ccncc1NC(=O)[C@H](SC)c1cccc(Cl)c1	2325849915	FKRZMSWJTSIWCD-CQSZACIVSA-N	322.817	3.786	0	50	DHAA	
C[C@]1(c2ccc(F)cc2)CCN(Cc2ccn3nccc3c2)C1	2325856175	DWCIUCCOOGFTDE-IBGZPJMESA-N	309.388	3.637	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	398701	YRHPZOHJQBKKAC-UWVGGRQHSA-N	314.168	3.599	0	50	DHAA	
CC1(C)Oc2cc(Br)c(Br)cc2O1	400163	OIZDJNUXYCYWEY-UHFFFAOYSA-N	307.969	3.719	0	50	DHAA	
COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccccc3)[C@H]1CC2	439537	BACDCFIUEPUECQ-PXNSSMCTSA-N	320.392	3.565	0	50	DHAA	
CCc1nnc(NC(=O)c2ccc3c4c(cccc24)CC3)s1	470650	OUFDIYLSNXDSEH-UHFFFAOYSA-N	309.394	3.605	0	50	DHAA	
C[C@H]1C(c2cccs2)=[N+]([O-])[C@](C)(c2ccc(Cl)cc2)N1O	1152032	PNYRXTISNSZHDQ-ZUZCIYMTSA-N	322.817	3.667	0	50	DHAA	
CC(C)CCC[C@@H](C)NC(=O)/C=C/c1ccc2c(c1)OCO2	2993085	NRMYNURMUARWDE-QSYFUGGGSA-N	303.402	3.760	0	50	DHAA	
NC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1	4531957	HREQSWOGBJWFGQ-UHFFFAOYSA-N	302.377	3.647	0	50	DHAA	
C[C@@H]1C[C@@](OC(=O)c2ccco2)(c2ccccc2)[C@H](C)CN1C	4776410	HGXBXQXWBLWWHO-CLCXKQKWSA-N	313.397	3.692	0	50	DHAA	
c1ccc(SCc2nnc3sc(-c4ccco4)nn23)cc1	6719503	FWLXDVKOWJPOKF-UHFFFAOYSA-N	314.395	3.738	0	50	DHAA	
CC[C@@H]1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1	6843500	RCKGYPYRQOEKKN-MRXNPFEDSA-N	310.397	3.882	0	50	DHAA	aggregator
COC1CCN(Cc2nc(-c3cc(F)cc(F)c3)oc2C)CC1	19809924	DMRPXDDPDYZCRH-UHFFFAOYSA-N	322.355	3.539	0	50	DHAA	
CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1	20105578	FGHPRMQNMOCWKY-OAHLLOKOSA-N	320.845	3.922	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3)no2)no1	21718742	FRNILWQFPQOOTP-INIZCTEOSA-N	323.352	3.615	0	50	DHAA	
CCN(CCN1CCCCCC1)Cc1cccc2cnccc12	55392994	ZUHPFVGUXYHRAP-UHFFFAOYSA-N	311.473	3.933	0	50	DHAA	
O=C(c1ccccn1)N1CCC[C@@H](CCc2ccc(F)cc2)C1	71746989	MDXIEMHSMQUUMN-INIZCTEOSA-N	312.388	3.706	0	50	DHAA	
CC1(C)C[C@@]1(C(=O)N1CC(c2ccccn2)C1)c1ccccc1F	72172732	ONROXULCVBMQGS-FQEVSTJZSA-N	324.399	3.514	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CCCn4nc(C)cc4C3)oc2c1	91519170	JXTYZQWCKATIRG-UHFFFAOYSA-N	323.396	3.601	0	50	DHAA	
CCCN1CCC(CC(=O)N2C[C@@H]3C[C@H]4C[C@H]2C[C@H](C4)C3)CC1	102219474	XFPUEHCBCILJIC-SEXKYXSUSA-N	318.505	3.536	0	50	DHAA	
FC(F)(F)Oc1ccc2c(c1)[C@H](NCc1nccs1)CC2	128235965	YHCFVPYVIHMHOY-GFCCVEGCSA-N	314.332	3.819	0	50	DHAA	
Cc1cccc(-c2cncc(C(=O)N(C)c3cccnc3)c2)c1	178574128	NCWLJEVSBCJHNM-UHFFFAOYSA-N	303.365	3.729	0	50	DHAA	
O=C(N[C@@H]1CCOC2(CCCC2)C1)c1cccn1C1CCCC1	182495676	NEKMVZSEZPNFAG-OAHLLOKOSA-N	316.445	3.825	0	50	DHAA	
Cc1nccn1CCN1CCC[C@H](c2ccc(Cl)cc2)C1	244716265	LLYZECJILVSIGR-INIZCTEOSA-N	303.837	3.725	0	50	DHAA	
O=C(Nc1cccc(Br)c1Cl)c1cccnc1	253393034	OVBBYHZYLBEWSR-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
Cc1cc(C)cc(C2(C(=O)Nc3cccc(CC(=O)O)c3)CC2)c1	263191218	YKAYUOOLNVDZHE-UHFFFAOYSA-N	323.392	3.601	0	50	DHAA	
CCCC(O)(CCC)CC(=O)N1CC(C)(C)[C@@H]1c1ccncc1	293861017	JOIUVDXYFBXXNS-KRWDZBQOSA-N	318.461	3.713	0	50	DHAA	
CC(C)[C@@H](C)Sc1nc(O)c2cnn(-c3ccccc3)c2n1	301216690	YQWYBHKOCDDYOC-LLVKDONJSA-N	314.414	3.658	0	50	DHAA	
O=C(Nc1cnc(-c2ccccc2)nc1)[C@H]1CCC(F)(F)C1	332095982	APJWMXSHANWGEA-LBPRGKRZSA-N	303.312	3.518	0	50	DHAA	
Cc1nc2ccc(-c3cccc([C@@H](C)N4CCCC4)c3)cn2n1	426382935	PNKDIBUFHSZSRX-CQSZACIVSA-N	306.413	3.862	0	50	DHAA	
CCN(C(=O)c1cnn(C(C)C)c1Cl)c1ccccc1F	858870916	SMOLWCSFAQHKSU-UHFFFAOYSA-N	309.772	3.923	0	50	DHAA	
O[C@@H](c1cccs1)C1CCN(C2Cc3ccccc3C2)CC1	952870102	RTSDBYVJQPQMQC-LJQANCHMSA-N	313.466	3.661	0	50	DHAA	
O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1ccc(C(F)(F)F)nc1	1857671087	MVBJHZHLFZSRCK-LOWVWBTDSA-N	312.335	3.657	0	50	DHAA	
Cc1oc2c(c1C(=O)NC[C@H]1CC[C@@H]3CCC[C@@H]31)C(=O)CCC2	1857678187	CYMMRRKRBODEFF-MJBXVCDLSA-N	315.413	3.663	0	50	DHAA	
FC(F)c1noc(C2CN(Cc3ccc4sccc4c3)C2)n1	2325817379	AHBOVAZZXMVFRH-UHFFFAOYSA-N	321.352	3.821	0	50	DHAA	
O=C(Nc1cccc(Cl)c1Cl)[C@H]1COc2ccccc2O1	101372	SEPYGGYAPIXZOK-CYBMUJFWSA-N	324.163	3.772	0	50	DHAA	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)C2(CCCCC2)O1	310538	UFIQAALAOFWVKX-ZDUSSCGKSA-N	307.777	3.545	0	50	DHAA	
COc1ccc(C(=O)O)cc1COc1ccc(Cl)c(C)c1	373394	VLPQYVCWRMLLEA-UHFFFAOYSA-N	306.745	3.934	0	50	DHAA	
COC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1C	433690	DIXMLYIYIZMDFJ-UHFFFAOYSA-N	304.371	3.796	0	50	DHAA	
CCN(C1CCCCC1)S(=O)(=O)c1ccc(C)c(C)c1C	475034	DNGLAPLOCDCTIZ-UHFFFAOYSA-N	309.475	3.955	0	50	DHAA	
CC[C@H](NC(=O)COc1ccccc1Cl)c1ccccc1	1002084	CYUSJXLXEGYNOT-HNNXBMFYSA-N	303.789	3.986	0	50	DHAA	
COc1ccccc1C(=O)NCCSCc1ccc(C)cc1	2842056	XDVYQBYYYNFTOO-UHFFFAOYSA-N	315.438	3.667	0	50	DHAA	
CCOC(=O)c1ccccc1NC(=O)/C(C)=C\c1ccccc1	4949311	FMDFJWWTXOACBE-YPKPFQOOSA-N	309.365	3.905	0	50	DHAA	
Cc1cccc(NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)c1	8021584	AMIHJWLONJITCC-UHFFFAOYSA-N	320.396	3.753	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)Nc2c(F)cccc2F)cc1C	13847444	FPSMEGBSGCPMOK-GFCCVEGCSA-N	305.324	3.988	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)[C@H](C)CC	13882886	DXBOKWYWLTXTDK-BETUJISGSA-N	323.433	3.752	0	50	DHAA	
C(=C/c1ccccc1)\CN1CCN(CCc2ccccc2)CC1	19633908	KQTQRXCHAVUXGV-KPKJPENVSA-N	306.453	3.560	0	50	DHAA	
Cc1csc(NC(=O)c2ccc(CN(C)CC(C)C)cc2)n1	65531774	BTNJTGOGZXUFPP-UHFFFAOYSA-N	317.458	3.792	0	50	DHAA	
CN(CCC[C@H]1CCCO1)C(=O)Nc1cccc2c1CCCC2	95519803	ZIUIDYLCKJUAPS-INIZCTEOSA-N	316.445	3.988	0	50	DHAA	
O=C(NCCC[C@@H]1CCOC1)Nc1ccccc1C(F)(F)F	96133727	RVBZYPXYAOYITF-LLVKDONJSA-N	316.323	3.644	0	50	DHAA	
Cc1nc([C@H](C)N2CCCC2)n(-c2cccc(C(F)(F)F)c2)n1	96139950	HRHDKTJPVOWEMW-NSHDSACASA-N	324.350	3.751	0	50	DHAA	
COc1cccc([C@H]2CCN2C(=O)c2csc(C(C)=O)c2)c1	97815233	UKQZOLSLONSVGS-OAHLLOKOSA-N	315.394	3.547	0	50	DHAA	
O=C(c1csc2nc(-c3ccccc3)cn12)N1C[C@H]2CC[C@H]1C2	101867046	FUQHZICLXOUGEH-JSGCOSHPSA-N	323.421	3.687	0	50	DHAA	
C=CC(=O)Nc1cc(NC(=O)c2cccn2C(C)C)ccc1F	120929303	MVQYTVOPULKUKB-UHFFFAOYSA-N	315.348	3.585	0	50	DHAA	
CCc1oc(C(=O)N[C@@H](C)[C@H](c2ccccc2)N(C)C)cc1C	170597964	YCFNTHBOPWBBCS-KBXCAEBGSA-N	314.429	3.572	0	50	DHAA	
Cc1nc2ccccc2c(NC(=O)c2ccnn2C)c1C(C)C	191321501	DBEGDWHDVFDZIU-UHFFFAOYSA-N	308.385	3.652	0	50	DHAA	
COC1(c2noc(-c3ccc([C@@H]4CCCOC4)cc3)n2)CCC1	225600462	NRXAACCTISGCTQ-OAHLLOKOSA-N	314.385	3.656	0	50	DHAA	
CCC(=O)Nc1cccc(C(=O)Oc2cccc3oc(C)nc23)c1	225607871	DFABMJUKZNJBIA-UHFFFAOYSA-N	324.336	3.704	0	50	DHAA	
CCC(CC)n1nc(C)cc1C(=O)N1C[C@@H]2CCCCC[C@@H]21	252527532	CUPFPULXTITWIA-HOCLYGCPSA-N	303.450	3.957	0	50	DHAA	
CCC[C@H]1C[C@H]1NC(=O)c1ccccc1-c1ccccc1C(=O)O	262961658	NUAKYFFJFZKNJJ-SCLBCKFNSA-N	323.392	3.970	0	50	DHAA	
COc1ccc2cc(NC(=O)[C@@H](C(C)C)n3cccc3)cnc2c1	263588923	ZXPQCVYTUQYXFI-GOSISDBHSA-N	323.396	3.881	0	50	DHAA	
C[C@@H]1C[C@H]1c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)o1	275648232	UDEQUDWQRAOWIN-UEILYKACSA-N	312.413	3.808	0	50	DHAA	
CCCC[C@@H](NC(=O)c1ccc(COC)cc1)c1cccnc1	299773323	DRPMNOUARJEEQT-GOSISDBHSA-N	312.413	3.889	0	50	DHAA	
C[C@@H](NCc1cnn(CC(F)F)c1)c1cc2cccc(F)c2o1	353157778	WNNXWWPTXVKSKE-SNVBAGLBSA-N	323.318	3.884	0	50	DHAA	
CC[C@@H](NCc1cccc2c1OC(F)(F)O2)c1c(C)noc1C	414368740	SJPOJZUNVWPYAY-GFCCVEGCSA-N	324.327	3.854	0	50	DHAA	
CC[C@@H](O)CNCc1cnn(C2CCCC2)c1-c1ccccc1	422124207	TZYRSVHLRDXDBX-GOSISDBHSA-N	313.445	3.526	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)CCc2ccccc2F)C2CC2)c1	534674510	CFWAQPYWZKTUGT-IBGZPJMESA-N	312.388	3.729	0	50	DHAA	
C[C@]1(NC(=O)Cc2noc3ccccc23)CCCc2ccccc21	625036283	FBVKVHKLPZVBEE-FQEVSTJZSA-N	320.392	3.738	0	50	DHAA	
CC1=C(C)C[C@H]([C@H](C)NC[C@@H]2CCO[C@H]2c2ccnn2C)CC1	630061012	VTUFEUYOEULELE-MJQMVNBJSA-N	317.477	3.612	0	50	DHAA	
Cc1sc2ncnc(N3CCC([C@H]4CCOC4)CC3)c2c1C	680066834	WMJBUORJJSJKIM-AWEZNQCLSA-N	317.458	3.561	0	50	DHAA	
Cn1nc(Cl)c(NC(=O)C2CCCCC2)c1C(F)(F)F	1615548320	CZUOFVKUEHTDCQ-UHFFFAOYSA-N	309.719	3.611	0	50	DHAA	
COc1cccc(F)c1CN1CCC[C@]2(CCC[C@H]2OC)C1	1704316188	ZMXOIBSPHVRZEJ-QZTJIDSGSA-N	307.409	3.615	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3cc4ccccc4o3)C[C@H]2C1	1704349772	WGWCGSLMEQARMZ-USTZCAOPSA-N	312.457	3.983	0	50	DHAA	
CC1(C)CC[C@H](N2CCCN(Cc3cccc(F)c3)CC2)C1	1857686343	RPPYEOQDIKUFDF-SFHVURJKSA-N	304.453	3.912	0	50	DHAA	
FC(F)(F)[C@@H]1CCC[C@H](Cn2ccc(-c3nccs3)n2)O1	1875369126	RMAVBQWYYJIDLX-KOLCDFICSA-N	317.336	3.507	0	50	DHAA	
O=C(NCc1ccccn1)c1ccccc1Oc1ccccc1	30171	FCYPDONNITUNPC-UHFFFAOYSA-N	304.349	3.804	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc(NC(=O)C(F)(F)F)cc2)cc1	42278	ZXLPSCCAKXYQMX-UHFFFAOYSA-N	322.286	3.748	0	50	DHAA	
Cc1c(Cl)cccc1NC(=S)NC(=O)c1cccs1	174123	IQJVHUMELDKVOX-UHFFFAOYSA-N	310.831	3.837	0	50	DHAA	
COc1cc(NC(=O)CCc2ccccc2)c(OC)cc1Cl	299060	GQMBSWIQZSIGTB-UHFFFAOYSA-N	319.788	3.929	0	50	DHAA	
CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2SCC3)cc1	389451	JUAWJOBLKBGIQD-UHFFFAOYSA-N	323.441	3.936	0	50	DHAA	
CCCn1c(CCCNC(=O)c2ccccc2)nc2ccccc21	2721486	RDTIAHCYOPXCKH-UHFFFAOYSA-N	321.424	3.809	0	50	DHAA	
COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1	3607730	YWHYFFZOUHDWIW-LLVKDONJSA-N	305.761	3.755	0	50	DHAA	
CCOCCOc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1	4820610	JRYPIEISGIHOJL-UHFFFAOYSA-N	313.397	3.971	0	50	DHAA	
COc1ccc(NC(=O)Nc2cc(C)ccc2F)cc1OC	6730730	NIJOWPVNHCINGX-UHFFFAOYSA-N	304.321	3.795	0	50	DHAA	
O=C(CSCc1ccccc1Cl)Nc1cccc(O)c1	6743618	WIHWDYRLUVZCKQ-UHFFFAOYSA-N	307.802	3.918	0	50	DHAA	
CCOC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	12359094	ICTVPOAERFKXSS-UHFFFAOYSA-N	300.198	3.830	0	50	DHAA	in-vitro
Fc1cccc(CN2CCN(Cc3cccc(Cl)c3)CC2)c1	19841251	ULMGOTYWIFEBGV-UHFFFAOYSA-N	318.823	3.797	0	50	DHAA	
CCCCC(=O)Nc1ccccc1-c1nc(-c2ccccn2)no1	22463037	IESMEBXWMAMBFA-UHFFFAOYSA-N	322.368	3.927	0	50	DHAA	
O=C(O)c1cc(-c2ccc(F)cc2)nn1-c1ccc(F)cc1F	25762098	ISEZTRFTBJCPNN-UHFFFAOYSA-N	318.254	3.655	0	50	DHAA	
COc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1	55543101	SMYFEBPJTZIOSJ-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
CC(C)(C)[C@H](NCc1ccccc1)C(=O)OCc1ccccc1	71786698	IJRHOVQYCBZEJD-GOSISDBHSA-N	311.425	3.934	0	50	DHAA	
O=C1C[C@@H](c2cc(F)ccc2F)c2cnn(C3CCCC3)c2N1	72117851	FMDCVGVBFWSPDN-LBPRGKRZSA-N	317.339	3.751	0	50	DHAA	
Cc1cc(C)cc(N2CCC(N3CC(c4ccncc4)C3)CC2)c1	72127407	GDUGGLULEMMKQK-UHFFFAOYSA-N	321.468	3.767	0	50	DHAA	
CN(Cc1cccc2ncccc12)C(=O)CCc1ccsc1	77406570	NNZZNCVJNCEIJN-UHFFFAOYSA-N	310.422	3.888	0	50	DHAA	
CC(C)n1ccnc1[C@H]1CCCN(C(=O)CCC(F)(F)F)C1	95379726	IMKXKEFCRBCWKW-LBPRGKRZSA-N	317.355	3.513	0	50	DHAA	
CC(C)C[C@@H]1COCCN1Cc1ncc(-c2ccccc2F)o1	120062977	MFAXACXCBOVAPM-CQSZACIVSA-N	318.392	3.728	0	50	DHAA	
FC(F)(F)c1c(Br)cccc1N1CCSC1	169725660	ZZVKSLFNMIWPRF-UHFFFAOYSA-N	312.154	3.979	0	50	DHAA	
O=C(Nc1ccc2ncsc2c1)[C@H]1CCCc2cccnc21	194022770	YVDQRGQPVRGAOH-ZDUSSCGKSA-N	309.394	3.750	0	50	DHAA	
Oc1ccc2cc(CN3CCC[C@H](Cn4ccnc4)C3)ccc2c1	215580232	HAVMJAHHXNHMRJ-KRWDZBQOSA-N	321.424	3.654	0	50	DHAA	
Cc1n[nH]cc1CN(C)C(=O)c1cccc(-c2cccc(F)c2)c1	219989042	RWBAORRDWPSBNB-UHFFFAOYSA-N	323.371	3.796	0	50	DHAA	
Cc1onc(-c2ccc(Br)c(Cl)c2)c1C(=O)O	235958702	MZBJOADMIXOSFP-UHFFFAOYSA-N	316.538	3.764	0	50	DHAA	
Cc1ccc(NC(=O)N2CCCCCO2)cc1C(F)(F)F	253424396	FLIPKZBDYJPXQA-UHFFFAOYSA-N	302.296	3.963	0	50	DHAA	
COc1cccc(C)c1NC(=O)N1CCC(CSC)CC1	299769340	MIZDMNTVQOCBIK-UHFFFAOYSA-N	308.447	3.611	0	50	DHAA	
O=C(NC[C@H]1CCOC1)c1cccc(-c2ccc3cc[nH]c3c2)c1	299783521	ZWERZVYNINQEPI-CQSZACIVSA-N	320.392	3.601	0	50	DHAA	
O[C@@H]1CCC[C@H]1CNc1cnc2cc(Cl)c(Cl)cc2n1	302183220	OLODVGVPDVOXNK-ISVAXAHUSA-N	312.200	3.510	0	50	DHAA	
N=C(O)[C@@H]1CCC[C@H](C(=O)N2CCc3cc(Cl)ccc32)C1	332040314	XUOKYQKLFSPDDX-NEPJUHHUSA-N	306.793	3.571	0	50	DHAA	
Cc1cc(C)n(-c2ccc(-c3cccc4c3OCC[C@@H]4N)cc2)n1	906159072	QLICKGHXRLCDNT-IBGZPJMESA-N	319.408	3.938	0	50	DHAA	
CC[C@@]12C[C@H]1CN(Cc1nc(-c3ccccc3Cl)no1)C2	1772808465	RFHPWQFADGUWDG-ZBEGNZNMSA-N	303.793	3.622	0	50	DHAA	
CC(C)c1noc([C@@H]2CCCN(c3cnc4ccccc4n3)C2)n1	1857675561	DGQSOJSFGSLYKU-CYBMUJFWSA-N	323.400	3.520	0	50	DHAA	
CCCC[C@@H]1CN(Cc2cccc(OC)n2)C[C@H](C(C)C)O1	1875245724	NPSOBFFOYKSMEK-IAGOWNOFSA-N	306.450	3.506	0	50	DHAA	
CCn1c(=O)n(C[C@@H]2CC[C@H]3[C@H](C2)C3(F)F)c2ccccc21	2325785206	KFDHKDVGMZTGCX-AGIUHOORSA-N	306.356	3.504	0	50	DHAA	
C[C@H](Nc1cccc(-c2n[nH]c3c2COCC3)c1)c1ccncc1	2325803631	RJUOAABSLPBZQM-ZDUSSCGKSA-N	320.396	3.718	0	50	DHAA	
Cc1cc(C)c(NC(=O)N=c2[nH][nH]cc2C(C)C)cc1Cl	2325840738	NVYOAUDMXFMKIO-UHFFFAOYSA-N	306.797	3.869	0	50	DHAA	
C[C@@H]1CC(CNC(=O)NCc2ccc(O)cc2Cl)C[C@@H](C)C1	2325843172	XXJLOTUWYGZHBW-RYUDHWBXSA-N	324.852	3.917	0	50	DHAA	
CCc1cccc(N[C@@H]2CCN(Cc3cnn4ccccc34)C2)c1	2325856578	VWBJUXVIFSUQRC-LJQANCHMSA-N	320.440	3.583	0	50	DHAA	
COc1cc(SC)ccc1C(=O)N(C)Cc1ccccc1	30860	XNQJBVPZJSQKOG-UHFFFAOYSA-N	301.411	3.689	0	50	DHAA	
Cc1nc2ccccc2nc1S[C@H](C(=O)O)c1ccccc1	128032	UOLSWHXXSYZOKV-HNNXBMFYSA-N	310.378	3.856	0	50	DHAA	
O=S(=O)(Nc1ccc(Cl)cn1)c1ccc2ccccc2c1	318750	RXXRUHVIYFPPNL-UHFFFAOYSA-N	318.785	3.689	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c(OC)c1	335452	KWUNEOFGOXMFSK-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CC(=O)Nc1cc(NC(=O)c2ccc(Cl)cc2)ccc1C	411188	SPPXEPTZINAQSL-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
COc1cc(SC)ccc1C(=O)Nc1ccc(F)c(F)c1	442350	MDTVVMZMESTHAP-UHFFFAOYSA-N	309.337	3.948	0	50	DHAA	
COc1ccc(Cl)cc1C(=O)Nc1ccc(NC(C)=O)cc1	456477	CWKCWBKUKZYHTC-UHFFFAOYSA-N	318.760	3.559	0	50	DHAA	
Sc1nnc(-c2cccnc2)n1-c1cccc2ccccc12	803237	VBWXCXRWTDDZNC-UHFFFAOYSA-N	304.378	3.771	0	50	DHAA	
O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccccc1	1055373	VHPHKWPULFOYHB-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
CC[C@@H]1CCCCN1C1CCN(CCc2ccccc2)CC1	2465915	MSXPFGURNNALCW-LJQANCHMSA-N	300.490	3.958	0	50	DHAA	
CCOC(=O)c1cnc(SC)nc1Nc1cc(C)ccc1C	2761133	FODTUQINGRDLJZ-UHFFFAOYSA-N	317.414	3.736	0	50	DHAA	
CCCCOc1c(Br)cc(CNC)cc1OCC	4810603	JZBYOVVQQZCSKW-UHFFFAOYSA-N	316.239	3.746	0	50	DHAA	
COC(=O)c1ccccc1NC(=S)Nc1ccc(C)cc1	5798830	ZYDWUWVCVSYGGW-UHFFFAOYSA-N	300.383	3.591	0	50	DHAA	
COc1cc(NC(=O)Nc2ccc(C)cc2)cc(OC)c1OC	6502118	FBCGTHGZPIOVOG-UHFFFAOYSA-N	316.357	3.665	0	50	DHAA	
CCc1cc2c(=O)c(-c3nc(C)cs3)c(C)oc2cc1O	6519573	LHOJKLKIPLKANQ-UHFFFAOYSA-N	301.367	3.801	0	50	DHAA	biogenic
O=C(CN1CCCCCC1)Nc1cc(Cl)ccc1Cl	6851670	FARHNWCMSZQCDM-UHFFFAOYSA-N	301.217	3.808	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3ccccc3s2)C1	9189731	LQSCJGZUZNBIFK-VXGBXAGGSA-N	320.483	3.893	0	50	DHAA	
O=C(c1ccco1)N1CCC[C@H](CCc2cccc(F)c2)C1	11716395	QKZTVOKWFHEKTM-OAHLLOKOSA-N	301.361	3.904	0	50	DHAA	
C[C@@H](NC(=O)C(C)(C)Oc1ccc2c(c1)CCC2)c1ccncc1	12383941	NTGFLSLAUVQJFV-CQSZACIVSA-N	324.424	3.605	0	50	DHAA	
O=C(NCc1ccncc1)C(c1ccccc1)c1ccccc1	13281659	WQSICNKYRNEZMM-UHFFFAOYSA-N	302.377	3.530	0	50	DHAA	
O=C(Nc1cccc(-c2cscn2)c1)c1n[nH]c2ccccc12	19147197	DRRVHYSPVXPSDE-UHFFFAOYSA-N	320.377	3.939	0	50	DHAA	
Cc1ccc(C(=O)Nc2cnc3n2CCCC3)cc1-n1cccc1	67714764	ASTLYXIVHINTIH-UHFFFAOYSA-N	320.396	3.571	0	50	DHAA	
CSc1ccc(CN(C(=O)c2c(C)n[nH]c2C)C2CC2)cc1	67789263	TXPBLLHVMDNXLM-UHFFFAOYSA-N	315.442	3.553	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1F)N1CCc2ccccc2C1	71376258	AXVNWKZXRNQKNJ-UHFFFAOYSA-N	303.764	3.607	0	50	DHAA	
COc1cccc2c1OC[C@@H](Cc1cc(C(C)C)nc(C)n1)C2	95376127	MFJGNIGUEVYMDL-CQSZACIVSA-N	312.413	3.711	0	50	DHAA	
CCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21	100498578	MDHJBIVJWTTXGC-UHFFFAOYSA-N	319.364	3.660	0	50	DHAA	
CC(C)C[C@H]1CCCCCN1C(=O)c1cnn2c1CCCC2	127094902	ANESCJKSEUJEAD-OAHLLOKOSA-N	303.450	3.650	0	50	DHAA	
Cc1nc(C)c(C(=O)Nc2ccccc2Cc2cccnc2)s1	170597729	AQOOJPASCVOASW-UHFFFAOYSA-N	323.421	3.998	0	50	DHAA	
C[C@@H]1CN(C(=O)Nc2ccc(SC(C)(C)C)cc2)CC[C@@H]1O	170609722	AWFCZNSCDKSLCS-DOMZBBRYSA-N	322.474	3.812	0	50	DHAA	
COc1cccc(C2=NO[C@@H](c3nc(C4CCCC4)no3)C2)c1	193166238	CXSQOCYWIQZVIL-OAHLLOKOSA-N	313.357	3.602	0	50	DHAA	
C[C@@H]1C2=C([C@H]3C=C[C@H]2C3)[C@H](C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	230118813	NLYVLLZNYMZTKX-KAOJYJFVSA-N	319.404	3.581	0	50	DHAA	
Cc1cccc([C@@H]2CCCN2C(=O)[C@@H]2CCCC(F)(F)C2)n1	240540906	GQDXAEACBZKGCL-HIFRSBDPSA-N	308.372	3.879	0	50	DHAA	
COc1cc(C(=O)O)ccc1NC(=O)c1cc(C(C)C)oc1C	262837622	BXTTUEKLXDLEDX-UHFFFAOYSA-N	317.341	3.671	0	50	DHAA	
CCC[C@@H]1C[C@@H](C(=O)Nc2cc(-c3ccc(C)o3)n[nH]2)CCO1	278831336	IRBCRBGETOIVOX-QWHCGFSZSA-N	317.389	3.512	0	50	DHAA	
Cc1cc(-c2cccc(C(=O)NCCCOC(C)C)c2)ccn1	299773858	GJWZXNXUFHOHMO-UHFFFAOYSA-N	312.413	3.602	0	50	DHAA	
CCN(CC)[C@@H]1CCN(c2nc(-c3ccc(F)cc3)cs2)C1	301590323	CVLRXPQEPIKSOH-OAHLLOKOSA-N	319.449	3.870	0	50	DHAA	
Cc1cc(C(=O)N(C)C[C@H]2CCCc3sc(C)nc32)c(C)o1	328636527	VNIYKHYXDPYFFL-CYBMUJFWSA-N	318.442	3.853	0	50	DHAA	
CC1(c2ccccc2)CCC(NC[C@@H](CO)c2cccnc2)CC1	348230546	RHSUFVZIAKNUBJ-PELRDEGISA-N	324.468	3.648	0	50	DHAA	
COCc1ccc(C(=O)N[C@@H](CC(C)C)c2cccnc2)cc1	534635556	HUYTYGUMCJNADZ-SFHVURJKSA-N	312.413	3.745	0	50	DHAA	
CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccc(Br)s1	575599828	WVEFTEZZHQMKFR-YUMQZZPRSA-N	318.236	3.891	0	50	DHAA	in-vitro
Cc1cn2c(CN[C@@H]3CCO[C@@H](CC(C)C)C3)c(C)nc2s1	679027247	DGGDWFGATGBZIN-CABCVRRESA-N	321.490	3.696	0	50	DHAA	
CCc1cc(NC(=O)c2ccc(C(F)F)c(F)c2)nc(C)n1	903623519	GMERIEOPJBQFGJ-UHFFFAOYSA-N	309.291	3.676	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](C1CC1)N(C(=O)CC(C)C)CC2	952993308	WSFLMQAYUGLBCR-LJQANCHMSA-N	317.429	3.586	0	50	DHAA	
Cc1nc(N[C@H](c2nccn2C)C(C)C)c2ccsc2n1	1704315365	AWPHMHQVKAQSHF-LBPRGKRZSA-N	301.419	3.542	0	50	DHAA	
CC(C)(CO)NC(=O)N1c2ccccc2Sc2ccccc21	80739	PPRKAHWLJUZIHU-UHFFFAOYSA-N	314.410	3.770	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1	613859	TUKSHQYPTAMAEG-UHFFFAOYSA-N	322.286	3.916	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2csc(C)c2)cc1Cl	1056023	NDKGKHAXYFHWFU-UHFFFAOYSA-N	311.790	3.979	0	50	DHAA	
O[C@]12CCCC[C@@H]1[C@@H](c1cccc(Cl)c1Cl)NCC2	4012413	VIWGFBVZEDAVEE-DFBGVHRSSA-N	300.229	3.949	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C	4857747	ZEZANOBSZGEPLN-UHFFFAOYSA-N	310.397	3.776	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2csc3c2CCCC3)c1	6690874	JVBAQUIUKCSSMP-UHFFFAOYSA-N	314.410	3.838	0	50	DHAA	
Cc1ccccc1NC(=O)N(C)Cc1nc(-c2ccccc2)no1	6730457	PJIPJUZYBYHXIJ-UHFFFAOYSA-N	322.368	3.709	0	50	DHAA	
Cc1nc(N2c3ccccc3C[C@H]2C)nc2c1C(=O)C[C@@H](C)C2	16651532	ZNIOSOQIIPNHPD-NWDGAFQWSA-N	307.397	3.633	0	50	DHAA	
C[C@@H](c1ccon1)N(C)C(=O)CSCc1ccccc1Cl	55404986	ASJJMEHVQNCINV-NSHDSACASA-N	324.833	3.781	0	50	DHAA	
Cc1cc(F)cc(-c2c(-c3ccccc3)ncn2[C@H](C)C(N)=O)c1	65375037	FWVFSQUVPLGZGT-CYBMUJFWSA-N	323.371	3.711	0	50	DHAA	
CN(Cc1cnn(-c2ccc(F)cc2)c1)c1ccc2cc[nH]c2n1	72430893	RVAULWWHRKBTAK-UHFFFAOYSA-N	321.359	3.524	0	50	DHAA	
COc1cccc([C@H]2CCCN2C(=O)Cc2ccsc2)c1	77393811	JFTNLBMKYVZYMK-MRXNPFEDSA-N	301.411	3.663	0	50	DHAA	
CCCN(C(=O)Nc1c(C)cccc1OC)[C@@H]1CCCC[C@H]1O	96140097	NIYKJTWFEPATJP-HUUCEWRRSA-N	320.433	3.551	0	50	DHAA	
COC(=O)c1ccc(-c2cc(OC)cc(OC)c2)cc1Cl	97757139	MKMZODYMMQANJF-UHFFFAOYSA-N	306.745	3.811	0	50	DHAA	
Clc1ccc(-c2noc(CC[C@@H]3CCNC3)n2)cc1Cl	134620353	OJAQFZLLBDMGQT-SECBINFHSA-N	312.200	3.586	0	50	DHAA	
C[C@@]1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)CCCO1	154395405	NAJMCTGMKUCYKZ-INIZCTEOSA-N	311.784	3.539	0	50	DHAA	
Clc1cc(Br)ccc1CNCc1cncs1	157453588	ZCKXQBSYRSVOEP-UHFFFAOYSA-N	317.639	3.849	0	50	DHAA	
CC[C@@H]1CN(C(=O)N[C@@H](c2ccccc2)C2CCC2)C[C@@H](C)O1	170625084	LICGSFDNPHPSNU-OLMNPRSZSA-N	316.445	3.737	0	50	DHAA	
Cc1nc(C)c(C(=O)Nc2sccc2C(=O)C(C)(C)C)o1	175708965	RYPSQKRUECDLDX-UHFFFAOYSA-N	306.387	3.834	0	50	DHAA	
Clc1ccccc1-c1nnc(SCCCn2ccnc2)o1	180437309	ZQHQPTICNBNVFS-UHFFFAOYSA-N	320.805	3.769	0	50	DHAA	
O=C1CCCN1c1ccc(NCc2cc(Cl)cs2)nc1	192753786	WATCVLDFVXEGNU-UHFFFAOYSA-N	307.806	3.535	0	50	DHAA	
COC(=O)CCC(=O)N1Cc2ccccc2C=Cc2ccccc21	214944155	FMRAIORSWRUSMC-UHFFFAOYSA-N	321.376	3.657	0	50	DHAA	
CC(C)c1cc(C(=O)NCCC2=CC[C@H]3C[C@@H]2C3(C)C)n(C)n1	216338855	OCXPFYCQZBAQNG-GJZGRUSLSA-N	315.461	3.656	0	50	DHAA	
CN(C)CCCOc1cccc(CN2CCC3(CCCC3)C2)c1	216374602	WQKHXVPBTLQMQP-UHFFFAOYSA-N	316.489	3.783	0	50	DHAA	
CC(C)c1nc(CN(C)[C@@H](CN(C)C)c2ccccc2)co1	223064268	ZTZDASDCJYVYPF-KRWDZBQOSA-N	301.434	3.533	0	50	DHAA	
O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)c1ccc(C(F)(F)F)nc1	247754688	WKZGTDVVKXVOSS-IKOXMDCHSA-N	324.346	3.655	0	50	DHAA	
C[C@@]1(C(=O)Nc2cccc(Oc3ccncc3)c2)C[C@H]2CC[C@H]1O2	250269393	JWZNIFRZSCYTSU-ZHALLVOQSA-N	324.380	3.770	0	50	DHAA	
Cc1ccc([C@@H]2C[C@H](C)N(C(=O)c3cn(C(C)C)cn3)C2)cc1	253395604	NZKGBYUOLQMEJT-DOTOQJQBSA-N	311.429	3.791	0	50	DHAA	
Cc1ccccc1[C@@H](C)N(CC(C)C)C(=O)Cc1ccon1	253421369	LOZRBYANJMBRRP-OAHLLOKOSA-N	300.402	3.771	0	50	DHAA	
O=C(O)CC[C@H]1CCCCN1C(=O)c1ccc2sccc2c1	262199141	JBXHHSRMGSLZHJ-CQSZACIVSA-N	317.410	3.761	0	50	DHAA	
O=C(NC[C@@H]1CCO[C@H]1c1ccc(F)cc1)Nc1ccsc1	299746316	WPNFSXMCUJGJJL-WFASDCNBSA-N	320.389	3.787	0	50	DHAA	
CC(C)(CC(F)F)C(=O)NC[C@@H]1CCO[C@H]1c1ccccc1	412138924	RFCGTITVRTVDQI-ZFWWWQNUSA-N	311.372	3.562	0	50	DHAA	
Cc1nc(C(C)C)oc1CN1CCO[C@@H](c2cccs2)C1	428407937	XVDNEGIEGPQADN-CQSZACIVSA-N	306.431	3.741	0	50	DHAA	
CCc1c(C)nc(C)nc1-c1cc(OC(F)(F)F)ccc1O	534583108	VPMAHBJHFUWOEZ-UHFFFAOYSA-N	312.291	3.927	0	50	DHAA	
CCc1onc(C)c1CN1CCC[C@@H]1c1nc2ccccc2[nH]1	930626593	NGZIAQINJNCJQG-MRXNPFEDSA-N	310.401	3.759	0	50	DHAA	
COc1cccc2c1OCC(CN(C)[C@H](C)c1ccncc1)=C2	952975343	IZYCTELURBITAZ-CQSZACIVSA-N	310.397	3.559	0	50	DHAA	
CCCN1C[C@@H]2CC[C@H]1CN(Cc1cccc(SC)c1)C2	1565506770	CKGJNYXRWFJJQM-SJORKVTESA-N	304.503	3.715	0	50	DHAA	
CC[C@]12C[C@@H]1CN(c1ncnc(Oc3cccnc3C)c1C)C2	1800412030	USCXPEOHMFAGKN-RDTXWAMCSA-N	310.401	3.517	0	50	DHAA	
Clc1ccc(CN2CCC[C@@]3(CCc4c[nH]nc43)C2)s1	1800413067	AJRXXUIDYFJQSP-OAHLLOKOSA-N	307.850	3.605	0	50	DHAA	
C[C@H](Cc1cnc[nH]1)c1nc(-c2cccs2)nn1C(C)(C)C	1875336366	YCXLROMQPYLXTF-LLVKDONJSA-N	315.446	3.831	0	50	DHAA	
C[C@@H](NCc1cccnc1N(C)C)c1cccc2cnccc12	2325773626	CNPISDGXZFBTNT-CQSZACIVSA-N	306.413	3.547	0	50	DHAA	
CN(C)CCOc1cccc(-c2ocnc2Cc2ccccc2)c1	2356157881	WAFXIDLJAUHCIP-UHFFFAOYSA-N	322.408	3.873	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl	35584	HUXDABLEJAOGSF-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
CCCN1CCC(NCc2cccc(C(F)(F)F)c2)CC1	279560	RUSSTLDACLHLKG-UHFFFAOYSA-N	300.368	3.669	0	50	DHAA	
Cc1ccc(O)c(NC(=O)c2ccccc2Br)c1	405579	NLJCKNSJJSWZHW-UHFFFAOYSA-N	306.159	3.715	0	50	DHAA	
S=C(c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1	442867	ULMJXEJXMJCLDS-UHFFFAOYSA-N	316.857	3.838	0	50	DHAA	
O=C(Nc1cccc(C(=O)NC2CCCC2)c1)c1ccccc1	464056	WLRFZSWYCWPLNB-UHFFFAOYSA-N	308.381	3.611	0	50	DHAA	
CC(=O)Nc1ccc(Oc2ccc(-c3noc(C)n3)cc2)cc1	466099	SEIDFSYKODUTNC-UHFFFAOYSA-N	309.325	3.796	0	50	DHAA	
CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC)c3C)C2)cc1	1069794	OADJEVMHGZYJIU-AWEZNQCLSA-N	311.381	3.585	0	50	DHAA	
Cc1cccc(Cn2ccc(NC(=O)c3ccc(F)cc3)n2)c1	1429801	DAOKSDGDRBQSGZ-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
Cc1ccc(OC(=O)CCC(=O)N[C@@H](C)c2ccccc2)cc1	2134402	QTBYEJPEXNDUDQ-HNNXBMFYSA-N	311.381	3.558	0	50	DHAA	
COc1cccc(OCCNC(=O)c2cccc3ccccc23)c1	2190230	HOIWZLZUGSGQHK-UHFFFAOYSA-N	321.376	3.657	0	50	DHAA	biogenic
O=[S@@](CCc1ccncc1)[C@@H]1Cc2cccc3cccc1c23	3878489	AAUPUJSPIRSNRX-XMSQKQJNSA-N	307.418	3.823	0	50	DHAA	
CCOc1ccc(/C=C/c2nc3ccccc3n(C)c2=O)cc1	4318395	YDBIMBPDBREXDE-JLHYYAGUSA-N	306.365	3.503	0	50	DHAA	
O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(F)cc1	4567939	DNGWNVVNMBOCSI-ZSOIEALJSA-N	301.704	3.824	0	50	DHAA	
CC(C)c1nccn1S(=O)(=O)c1ccc(Cl)cc1Cl	5396314	QVCIFZBPLVPYSU-UHFFFAOYSA-N	319.213	3.550	0	50	DHAA	
Cc1cc(Cl)ccc1NC(=O)CN1CCc2ccccc2C1	7782884	HKEXIBWPTKOYMU-UHFFFAOYSA-N	314.816	3.645	0	50	DHAA	
CC(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)O	8723008	WSXYVWNIJHEZJR-UONOGXRCSA-N	319.401	3.551	0	50	DHAA	
Cc1ccccc1CC[C@H]1CCCN(C(=O)c2ccncc2)C1	12028098	WFNUQPYYOCTJDA-QGZVFWFLSA-N	308.425	3.875	0	50	DHAA	
CO[C@@H]1CCCN(Cc2nc(-c3ccc(Cl)cc3)oc2C)C1	12439642	MYTXHIXVIRBGGS-OAHLLOKOSA-N	320.820	3.914	0	50	DHAA	
O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccccc1Cl	14291440	CMWXKRNMHYRSPC-UHFFFAOYSA-N	316.209	3.935	0	50	DHAA	
CC1=C(C)C[C@H]2C(=O)N(c3ccc(C(F)(F)F)cc3)C(=O)[C@H]2C1	16809833	RPKJULNWCWUDRR-OKILXGFUSA-N	323.314	3.941	0	50	DHAA	
C[C@@H](Nc1ncnc2c1CCNC2)c1ccc(C(C)(C)C)cc1	67955518	KNSFPELHRGZROS-CYBMUJFWSA-N	310.445	3.593	0	50	DHAA	
CCCC(=O)N1CCO[C@@H](c2ccc3cc(OC)ccc3c2)C1	71748036	ASPXDKZZJXRYRU-GOSISDBHSA-N	313.397	3.548	0	50	DHAA	
Cc1ncc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)s1	77387210	DNACGKKCYRRGTQ-AWEZNQCLSA-N	304.390	3.958	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2CC[C@H]1C2	101671398	DAWKRZJWZRDNLA-KWBADKCTSA-N	314.212	3.677	0	50	DHAA	
Cn1c(CN[C@@H]2CCC[C@H]2c2ccccc2)nnc1C1CCC1	133668546	WRYWXIHDQRCXCU-DLBZAZTESA-N	310.445	3.509	0	50	DHAA	
O=C(Nc1cnns1)N1CCC[C@@H]1c1ccccc1Cl	192322256	MIUWEGMEOFSHIZ-LLVKDONJSA-N	308.794	3.561	0	50	DHAA	
COc1cccc(C)c1NC(=O)N[C@H]1CCOC2(CCCC2)C1	194999004	LFXDJTDHEPLSID-AWEZNQCLSA-N	318.417	3.617	0	50	DHAA	
CCOc1ccc([C@H]2CCCN2c2ncnc3onc(C)c23)cc1	195506551	ZWMKSOBIGXQCDK-OAHLLOKOSA-N	324.384	3.666	0	50	DHAA	
Cc1nnc2c3ccccc3c(NCc3ccccc3Cl)nn12	225815584	VHCLLRWAHYACAE-UHFFFAOYSA-N	323.787	3.851	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]21	229894330	YCHQYZZUXVHAEQ-DTTOXWODSA-N	307.393	3.561	0	50	DHAA	
O=C(CC1CCCC1)NCC[C@@H]1CCN(Cc2ccccc2)C1	244716066	LHSKRYBIQGVPBF-LJQANCHMSA-N	314.473	3.595	0	50	DHAA	
CCc1c(C(=O)N2CCOC3(CCCC3)C2)[nH]c2ccccc12	244853052	VEJHQUKYSIZIOB-UHFFFAOYSA-N	312.413	3.516	0	50	DHAA	
CCOc1nnc(CN[C@@H](C)c2cccc(C3CC3)c2)s1	295302061	FIYPHDKYSJVMSA-NSHDSACASA-N	303.431	3.665	0	50	DHAA	
Cc1c(C(=O)N2CC[C@@H](c3ccccc3Cl)C2)ccn1C	299783740	XZZXNELQRGHVPU-CYBMUJFWSA-N	302.805	3.617	0	50	DHAA	
CC[C@H](C)[C@H](NC(C)=O)c1nc(-c2cnc3ccccc3c2)no1	349961226	DIRMBZFIRXWRAV-ZBEGNZNMSA-N	324.384	3.508	0	50	DHAA	
CN(CC(F)(F)F)C(=O)NC1(c2cccc(Cl)c2)CC1	410157963	BUNVHJLJRZGUPG-UHFFFAOYSA-N	306.715	3.533	0	50	DHAA	
CCC[C@H]1C=CCN1C(=O)c1ccc(-c2cccc(O)n2)cc1	426429047	WXFOEWQOVPVJQU-INIZCTEOSA-N	308.381	3.635	0	50	DHAA	
c1ccc(OCCCCN2CCCN(C3CCCC3)CC2)cc1	527107966	HDCOOFBACWUMNY-UHFFFAOYSA-N	316.489	3.796	0	50	DHAA	
C[C@H](c1ccc(-c2ncccc2C(=O)O)cc1)N1CCCCC1	534583255	FTMJIMIVQUJEKH-CQSZACIVSA-N	310.397	3.994	0	50	DHAA	
C[C@H](C(=O)Nc1cnc2c(F)c(F)ccc2c1)C1CCOCC1	636427465	CQEIEQQRHJOLFT-JTQLQIEISA-N	320.339	3.514	0	50	DHAA	
Cc1noc(C)c1[C@H](C)CNC(=O)c1ccsc1C(F)F	935043171	LOARDHDWKLVCPT-SSDOTTSWSA-N	314.357	3.824	0	50	DHAA	
CC(C)c1csc(CNCc2ccc3nsnc3c2)n1	952966627	KPMGMNKBBGFBAC-UHFFFAOYSA-N	304.444	3.561	0	50	DHAA	
CCc1ncoc1C(=O)N[C@@H](c1cccc(Cl)c1)C(F)F	1353788381	KSOFFKJFPTVZPN-NSHDSACASA-N	314.719	3.627	0	50	DHAA	
CCOc1ccccc1CCCN[C@H]1CCN(c2ccccc2)C1	1506411705	KFFDDMBYACFQNO-IBGZPJMESA-N	324.468	3.886	0	50	DHAA	
Cc1ccc(/C=C2/N=C(c3ccc(OC(C)C)cc3)OC2=O)o1	91641	WYWFZLOPQYLSFY-MHWRWJLKSA-N	311.337	3.720	0	50	DHAA	
COc1ccc(NC(=O)Nc2sc(=S)n(C)c2C)cc1	205960	OTOCUDZQQRYCDO-UHFFFAOYSA-N	309.416	3.777	0	50	DHAA	
CSc1cccc(NC(=O)Cn2cc(C=O)c3ccccc32)c1	264120	HEQWZSPGWRHZQD-UHFFFAOYSA-N	324.405	3.814	0	50	DHAA	
Cc1ccc(Nc2nc(Cl)nc(N3CCC(C)CC3)n2)cc1	439499	MYZLMMZFDXUREJ-UHFFFAOYSA-N	317.824	3.813	0	50	DHAA	
COc1ccc(C)cc1NC(=O)c1ccc(Br)o1	461636	XHMWDNIMKJZKHO-UHFFFAOYSA-N	310.147	3.611	0	50	DHAA	
COc1ccccc1C(=O)Nc1cnn(Cc2ccccc2C)c1	1002115	YBJJVDWYQFQNTD-UHFFFAOYSA-N	321.380	3.501	0	50	DHAA	
C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CCCO1	1055018	QLJCHCVBPNEBCI-CZUORRHYSA-N	323.392	3.608	0	50	DHAA	
O=C(Nc1ccc(OC[C@H]2CCCO2)cc1)c1cccs1	6747595	UGWLVZYCJDYRRV-CQSZACIVSA-N	303.383	3.558	0	50	DHAA	
O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)n1cccc1	12137482	NIFNMEKNHDMAQJ-LJQANCHMSA-N	304.393	3.588	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@H](CCc2cccc(F)c2)C1	12578895	ZRBJERIUXVWTMX-CQSZACIVSA-N	318.417	3.767	0	50	DHAA	
CN(C)C(=O)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1	13625092	ZFCANXUNKDABRC-UHFFFAOYSA-N	317.776	3.686	0	50	DHAA	
Cc1nnc2sc(C(c3ccccc3)c3ccccc3)nn12	16487798	ABIATGQEAMJWOR-UHFFFAOYSA-N	306.394	3.674	0	50	DHAA	
CN(C(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCCC[C@@H]1O	16626392	SVPDYELOYLXYBO-MOPGFXCFSA-N	309.409	3.729	0	50	DHAA	
Fc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1	19831459	RNMWLYVAYJCADO-QPJJXVBHSA-N	310.416	3.657	0	50	DHAA	
O=C(Nc1ccc(-c2cscn2)cc1)c1n[nH]c2ccccc12	19840277	YGEQOQCAQGKRBN-UHFFFAOYSA-N	320.377	3.939	0	50	DHAA	
COc1ccc(C[C@@H](C)Nc2ccc(OC)cc2OC)cc1	23282726	RMPNXEPCRSSQSR-CYBMUJFWSA-N	301.386	3.756	0	50	DHAA	
O=C(CNCc1ccccc1)Nc1ccc(Cl)c(Cl)c1	52537576	DNAGZCHFYMPFJQ-UHFFFAOYSA-N	309.196	3.722	0	50	DHAA	
CC(=O)c1cc(CC(=O)Nc2ccnn2[C@@H](C)C(C)C)cs1	55212088	JNFJCLZYDSQZGH-NSHDSACASA-N	319.430	3.545	0	50	DHAA	
COC(C)(C)C[C@H](C)NCCc1nc2ccc(C)c(C)c2[nH]1	67643261	WKYFJGVTKJKKAU-ZDUSSCGKSA-N	303.450	3.515	0	50	DHAA	
Cc1cc(C(=O)N(C)Cc2ncc[nH]2)sc1-c1ccccc1	67854874	ZRQVAXXDSBVIHL-UHFFFAOYSA-N	311.410	3.719	0	50	DHAA	
CC(C)(C)c1cc(CN2CC[C@H](c3ccccc3F)C2)n[nH]1	72425140	CSDHAFIIAANBKK-ZDUSSCGKSA-N	301.409	3.836	0	50	DHAA	
O=C(CC12CC3CC(CC(C3)C1)C2)N1CC(c2cccnc2)C1	91327126	BBLJOSSSTCJJAF-UHFFFAOYSA-N	310.441	3.614	0	50	DHAA	
COc1ccc(C(N)=O)cc1-c1cc(F)cc(OCC(C)C)c1	96162336	INEMSZPHMZQMNC-UHFFFAOYSA-N	317.360	3.635	0	50	DHAA	
Brc1cnc(Br)c(-c2ccccc2)n1	138630512	YDDLKNUEOINATJ-UHFFFAOYSA-N	313.980	3.669	0	50	DHAA	
FC(F)(F)Oc1ccccc1NCc1cnc2ccccn12	158388946	KGSXGXXYICJLLV-UHFFFAOYSA-N	307.275	3.845	0	50	DHAA	
COc1cccc(N[C@H](CNc2ccnc(C)n2)C(C)(C)C)c1	170603324	DEBCQHDWSMHTMO-MRXNPFEDSA-N	314.433	3.732	0	50	DHAA	
CC(=O)CCC(=O)N[C@@H](C)c1sc(-c2ccccc2)nc1C	194533754	FLLPBEXMGGVQBL-LBPRGKRZSA-N	316.426	3.665	0	50	DHAA	
COc1cc(NC(=O)c2cnc(C)nc2C(C)C)ccc1Cl	194884068	SETYBUMCXKWZDH-UHFFFAOYSA-N	319.792	3.823	0	50	DHAA	
CCc1nnc(CN(C)Cc2ccc([C@H]3CCCCO3)s2)o1	215386062	TVJREMGXHZBZEW-CYBMUJFWSA-N	321.446	3.567	0	50	DHAA	
COc1cccc2c(N3CCC(c4c[nH]nc4C)CC3)ccnc12	376484996	BYOUFQLNSVIKQQ-UHFFFAOYSA-N	322.412	3.659	0	50	DHAA	
Cc1ccc([C@@H]2CCC[C@@H]2N(C)Cc2ncccc2C(=O)O)cc1	652427587	AJNOMCNRVQCRTL-LPHOPBHVSA-N	324.424	3.856	0	50	DHAA	
Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)c2ccoc2)c1	825162170	DCMHHAYIKCNWRF-UHFFFAOYSA-N	312.369	3.969	0	50	DHAA	
CSCC[C@@H](C)NC(=O)N1C[C@@H]2CCC[C@]2(C(F)(F)F)C1	884159185	UQYKSLFTRAFDSW-MDZLAQPJSA-N	324.412	3.502	0	50	DHAA	
CC(C)Cc1ccc(-c2nc(-c3ccc(O)nc3)no2)s1	904046986	YRRVBLJGZYYTDL-UHFFFAOYSA-N	301.371	3.764	0	50	DHAA	
C[C@H](NC[C@H]1c2ccccc2C(=O)N1C)c1coc2ccccc12	926766684	YTAXRGVGAFFEBC-UGSOOPFHSA-N	320.392	3.910	0	50	DHAA	
CN(CCCOc1ccc(Cl)cc1)C[C@@H]1CCC[C@H](N)C1	1529177583	BBTKNIWUMHMJRK-ZBFHGGJFSA-N	310.869	3.558	0	50	DHAA	
CCCn1nccc1NC(=O)c1cccc2c3c([nH]c12)CCCC3	1529192442	VTRFSMDOXWCFTI-UHFFFAOYSA-N	322.412	3.906	0	50	DHAA	
COc1cc(/C=C/c2ccc(OC)c(OC)c2)cc(OC)c1	1616881	PTVAOGIYBMTHSN-AATRIKPKSA-N	300.354	3.891	0	50	DHAA	
CC(C)(C)c1ccc(OCCCC(=O)Nc2nncs2)cc1	1903875	XJGHIEFDDUPEBI-UHFFFAOYSA-N	319.430	3.633	0	50	DHAA	
COc1ccccc1Cc1noc(-c2ccc(Cl)cc2)n1	2954532	ZPFLMLGFWFUGSQ-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	4245645	CHNXZKVNWQUJIB-BCRJPVCJSA-N	312.453	3.883	0	50	DHAA	biogenic
C[C@H](SCc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2	5015220	USPSROJVDBQVPJ-LBPRGKRZSA-N	315.394	3.676	0	50	DHAA	
COc1cc(NC(=O)Nc2cccc(C)c2C)cc(OC)c1	6726782	BMXYADRTHGQUEK-UHFFFAOYSA-N	300.358	3.965	0	50	DHAA	
CN(C)c1ncccc1CNc1ccc2cc(Cl)ccc2n1	67846765	VIDCLHHRTHGPHD-UHFFFAOYSA-N	312.804	3.961	0	50	DHAA	
CCCCn1ccnc1C1CCN(C(=O)[C@H](C)SCC)CC1	91746336	QEAOLSUMFHWRDS-AWEZNQCLSA-N	323.506	3.531	0	50	DHAA	
COc1ccccc1-c1noc(C[C@@H]2OCCc3ccccc32)n1	115177887	FVSMDRLGXHMLGJ-KRWDZBQOSA-N	322.364	3.602	0	50	DHAA	
COc1ccccc1C1=NN(C(C)=O)[C@H](c2ccc(F)cc2)C1	170625895	OGMXUKJKLWAVSK-KRWDZBQOSA-N	312.344	3.532	0	50	DHAA	
Cc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C3CC3)on2)cc1	172046921	IQSVPOIJVXLHOF-INIZCTEOSA-N	310.397	3.708	0	50	DHAA	
Cc1noc(C)c1[C@@H](C)CNC(=O)N(CC1CCC1)C(C)C	194117356	CCXDFTOEAOJOAC-LBPRGKRZSA-N	307.438	3.615	0	50	DHAA	
O=[S@@](CCCc1cn[nH]c1)Cc1c(Cl)cccc1Cl	194544662	ZNHNBEOLZAOWJV-IBGZPJMESA-N	317.241	3.598	0	50	DHAA	
CCC[C@@]1(COC)CCCN1Cc1nc(-c2ccccc2)no1	194934303	DLTNRGLJCWAQBV-SFHVURJKSA-N	315.417	3.518	0	50	DHAA	
c1ccc(-c2ccc(CN3CCC[C@H](c4ncn[nH]4)C3)s2)cc1	215327692	WERMOKIARRFYKK-HNNXBMFYSA-N	324.453	3.913	0	50	DHAA	
CCOc1ccc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1OC	250505466	DFDDBKRVFAGBIZ-ORIJERBGSA-N	317.429	3.648	0	50	DHAA	
FC(F)c1nnc2ccc(N[C@@H]3CCCCC34CCCC4)nn12	253428900	PGESIRFLQLHNOZ-LLVKDONJSA-N	321.375	3.977	0	50	DHAA	
Clc1ncc(CN2CCC[C@@H]2c2nc3c([nH]2)CCCC3)s1	275977682	OAXUHEULLCUBAN-CYBMUJFWSA-N	322.865	3.736	0	50	DHAA	
Oc1nnc2c(-c3cccc(Cl)c3)cnn2c1-c1ccccc1	334161065	SBMYPALPGKPFQT-UHFFFAOYSA-N	322.755	3.817	0	50	DHAA	
Cc1nc([C@H]2CCCCCN2C(=O)C2=CCCCCC2)no1	408227202	VTOBVSUBNCRZHQ-OAHLLOKOSA-N	303.406	3.712	0	50	DHAA	
CC(C)c1ccc([C@H](C)CC(=O)N2CC[C@H](N)C[C@H]2C)cc1	408519224	WGXXMXXWNMRZPI-RKVPGOIHSA-N	302.462	3.642	0	50	DHAA	
COC[C@H](C)N(Cc1cccc(F)c1)C(=O)NC1CCCCC1	824338452	GBEDFLKEZLPAGA-AWEZNQCLSA-N	322.424	3.705	0	50	DHAA	
c1nscc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1	1201289276	WXMXGQKGDRLBIA-UHFFFAOYSA-N	310.426	3.955	0	50	DHAA	
COc1cccc2ccc(N(C)CC[C@@H]3CCCCO3)nc12	1529134080	PFULPJBCWJGANE-HNNXBMFYSA-N	300.402	3.639	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)Cc1ccc(C)c(C)c1)C2	1704335691	DIXXQTITQKSKSI-QUCCMNQESA-N	315.457	3.654	0	50	DHAA	
CN(C(=O)C1(F)CC1)[C@@H](c1ccc(Cl)cc1)c1cccnc1	1875266536	XDVSGDGTIOKEHW-HNNXBMFYSA-N	318.779	3.785	0	50	DHAA	
O=C(Nc1cnc2c(c1)CCC2)[C@]1(C(F)(F)F)C[C@H]2CC[C@H]1C2	1875328876	PQJRQOJYKGWPHX-PKWAYOAASA-N	324.346	3.878	0	50	DHAA	
CCCCn1nc(C[C@@H](C)CC)nc1-c1ccc(O)nc1CC	2100483951	UICZNVVXXRIBOT-ZDUSSCGKSA-N	316.449	3.997	0	50	DHAA	
Cc1cc(=O)oc2c1c(C)nn2-c1cc(Cl)ccc1Cl	43197	YYNCFKAMGRHVRN-UHFFFAOYSA-N	309.152	3.902	0	50	DHAA	
C[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)O)C1	87302	ZMAOISIVSYRNLT-MRVPVSSYSA-N	321.423	3.885	0	50	DHAA	
O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)cc1	365028	JZSQETNTOFPAGF-UHFFFAOYSA-N	318.785	3.689	0	50	DHAA	
O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccccc1	450960	PVLDWMHPPWASEB-UHFFFAOYSA-N	306.390	3.967	0	50	DHAA	
COc1ccc(NC(=O)N2c3ccccc3C[C@H]2C)cc1OC	609873	DUUTUDLCZYXEMW-GFCCVEGCSA-N	312.369	3.687	0	50	DHAA	
COc1ccc(Cl)cc1NC(=S)N[C@@H](C)c1ccncc1	610799	JBMCLSONDIOUHA-JTQLQIEISA-N	321.833	3.791	0	50	DHAA	
Cc1ccc2cccc(Nc3nc(=O)c4cccnc4s3)c2n1	614654	CFZSQBMLKREDDG-UHFFFAOYSA-N	320.377	3.652	0	50	DHAA	
COc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)c(=O)oc12	4537163	QMQYTXPREKVOBP-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
CCN(CC)c1cc(C)cc(CN2C(=O)c3ccccc3C2=O)c1	5311706	WOIOMCINRDVBAO-UHFFFAOYSA-N	322.408	3.637	0	50	DHAA	
CC(=O)N(CCCN(C)C)[C@@H]1CCCC[C@@H]1C1=CCCCC1	5378058	LQSOSWGLYWPBCY-RTBURBONSA-N	306.494	3.846	0	50	DHAA	
COC(=O)c1ccccc1NC(=S)Nc1ccccc1C	5898379	HMAKQCZQZCBBLD-UHFFFAOYSA-N	300.383	3.591	0	50	DHAA	
C[C@@H](O)c1nc2ccccc2n1CCCCOc1ccccc1	12383963	RZDXWSBXGQPHBI-OAHLLOKOSA-N	310.397	3.949	0	50	DHAA	
C[C@H]1CN(C(=S)Nc2ccccc2C(F)(F)F)C[C@@H](C)O1	15919308	PDAMPHVPUCYNNK-AOOOYVTPSA-N	318.364	3.511	0	50	DHAA	
Cc1oc(-c2ccoc2)nc1CN(C)C[C@H]1Cc2ccccc2O1	19146022	MQFMJYIXEMUCSC-MRXNPFEDSA-N	324.380	3.679	0	50	DHAA	
O=c1c(CN2CCCC[C@H]2c2cccnc2)coc2ccccc12	22022986	OEMXWEYGSUISEF-SFHVURJKSA-N	320.392	3.915	0	50	DHAA	
O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccccc1F	36358262	ZKGUCTLFRIEGQP-UHFFFAOYSA-N	323.249	3.973	0	50	DHAA	
COC(=O)c1cc(C(C)(C)C)c(SC(=O)N(C)C)cc1C	38982837	MFKRARFJOOMHRU-UHFFFAOYSA-N	309.431	3.853	0	50	DHAA	
CC(C)CC(=O)c1ccc(OC(F)F)c(O[C@H]2CCOC2)c1	40864223	IXURVUHDDXFYDR-LBPRGKRZSA-N	314.328	3.685	0	50	DHAA	
CCc1ccc([C@H]2CC(=O)Nc3[nH]nc(-c4cccs4)c32)o1	65398928	WZHAJIORFUMAKX-SNVBAGLBSA-N	313.382	3.768	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CCC[C@@H]3Cn3cccn3)oc2c1	65462224	OQWWUWDFRVEIJZ-OAHLLOKOSA-N	323.396	3.551	0	50	DHAA	
COc1ccc([C@H]2CC(O)=Nc3c2cnn3C(C)C)c(OC)c1	71283029	XCGPAVDEEHENLI-CYBMUJFWSA-N	315.373	3.605	0	50	DHAA	
c1ccc(CNc2cc(-c3nccs3)c3cc[nH]c3n2)nc1	72153282	NOMHKCNDDGHBDL-UHFFFAOYSA-N	307.382	3.694	0	50	DHAA	
Cc1ccsc1CN1CCC[C@@H](OCc2cccnc2)C1	72161532	JAASAHDYKHAYHE-MRXNPFEDSA-N	302.443	3.633	0	50	DHAA	
CC(C)(Br)C(=O)Nc1ccc(Br)cc1	74941583	ZZMKIPQXIAJQMA-UHFFFAOYSA-N	321.012	3.561	0	50	DHAA	
Cc1cccc2cc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)n(C)c12	95384831	JNGNKERGWDUMTK-DLBZAZTESA-N	304.393	3.773	0	50	DHAA	
CCN(C(=O)Nc1ccnn1[C@@H](C)c1ccccc1)C(C)C	95519063	PJEDYFBWGBBMMN-AWEZNQCLSA-N	300.406	3.755	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2cccc(-n3cccn3)c2)no1	97696249	IQJSGKLGEQYEPS-LJQANCHMSA-N	322.412	3.896	0	50	DHAA	
O=C(NCC(F)(F)F)Nc1cccc(Oc2ccccn2)c1	173327646	SGXFUPHBGGBCLA-UHFFFAOYSA-N	311.263	3.558	0	50	DHAA	
O=C(Nc1cnccc1Oc1ccccc1)c1cncc(F)c1	177696951	NRICKWHWZRLEOV-UHFFFAOYSA-N	309.300	3.660	0	50	DHAA	
Cc1ccc2[nH]c([C@H]3CCCN([C@@H](C)c4cnccn4)C3)nc2c1	184701770	KBESNSDOKGJHPN-GJZGRUSLSA-N	321.428	3.602	0	50	DHAA	
C[C@H](C1CC1)n1cc(NC(=O)N[C@@H]2CCCc3occc32)cn1	189722031	VPCIUZJABTZMSB-IAQYHMDHSA-N	314.389	3.646	0	50	DHAA	
O=C(c1cccnc1O)N1CCCCC[C@H]1c1cccc(F)c1	223922602	LXDCWAZZHUEAIC-INIZCTEOSA-N	314.360	3.684	0	50	DHAA	
C[C@H](c1cccnc1)N1CCC[C@@H](c2cc(C(F)(F)F)[nH]n2)C1	229923058	KKOOIDKFASFXOP-DGCLKSJQSA-N	324.350	3.764	0	50	DHAA	
C[C@H]1[C@@H](c2ccccc2)C[C@@H](C)N1C(=O)[C@H]1CC1(Cl)Cl	247384288	LQUSKXJRXMOBKS-UVLXDEKHSA-N	312.240	3.973	0	50	DHAA	
C[C@@H]1C[C@@H]2CCCC[C@H]2N1CC1CCN(C(=O)C(C)(C)C)CC1	248574757	NAODRTDKUWYMRL-BPQIPLTHSA-N	320.521	3.924	0	50	DHAA	
O=C(Cc1ccc(C(=O)O)cc1)N[C@@H](c1ccccc1)C1CCC1	263363755	VHWPZFZCDKMQKN-IBGZPJMESA-N	323.392	3.585	0	50	DHAA	
c1ccc(Oc2ccc(Oc3nccn4cnnc34)cc2)cc1	356518841	PGNFNPOWDXMPAP-UHFFFAOYSA-N	304.309	3.709	0	50	DHAA	
O=C(N[C@@H]1COC2(CCCCC2)C1)c1cc2cc(F)ccc2o1	426488307	SEJPRIMTSOALHW-AWEZNQCLSA-N	317.360	3.794	0	50	DHAA	
CNCCNC(=O)c1ccc(-c2cccc(C(C)(C)C)c2)cc1	584889537	PBVDZZMXOYRDCE-UHFFFAOYSA-N	310.441	3.600	0	50	DHAA	
COc1cccc([C@H]2CCN(Cc3ccc(Cl)o3)C2)c1OC	824521393	SZVCRXFOQJTYED-LBPRGKRZSA-N	321.804	3.940	0	50	DHAA	
C[C@@]1(Cc2ccc(F)cc2)CCCN1Cc1ccc(C(=O)O)o1	903622010	CCUGAKCQGXJUSC-SFHVURJKSA-N	317.360	3.714	0	50	DHAA	
Cc1cccc(N2CCC(N[C@H](C)Cc3cccnc3)CC2)c1C	1506414628	HCDJXSIQYVXLFD-QGZVFWFLSA-N	323.484	3.888	0	50	DHAA	
Cc1ccc2c(C(=O)NC3CC4(C3)C[C@H]3CC[C@H]4C3)cnn2c1C	1875328699	IGFBARBTJGRTQO-OMMUHCLJSA-N	323.440	3.650	0	50	DHAA	
OCc1cnn(Cc2ccc(-c3cccc4scnc34)cc2)c1	2325843906	SUJMGPMEBPNKBN-UHFFFAOYSA-N	321.405	3.700	0	50	DHAA	
Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)Nc1ccccc1	323163	QMVOVIVYPUFDEL-IEBWSBKVSA-N	321.424	3.835	0	50	DHAA	biogenic
COc1ccc(OC)c(NC(=O)CSc2ccc(C)cc2)c1	379679	NPKYSFJLCJGHJJ-UHFFFAOYSA-N	317.410	3.743	0	50	DHAA	
Cc1ccccc1CNC(=O)c1ccc(Br)cc1	452004	ZEBQWYZVDIOOJY-UHFFFAOYSA-N	304.187	3.688	0	50	DHAA	
Cc1ccc(NC(=S)NC(=O)/C=C/c2ccco2)cc1Cl	456713	ZHOZZRZBAIQCPN-VOTSOKGWSA-N	320.801	3.768	0	50	DHAA	
Cc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1	465481	LBCAHHVMJPQAPW-UHFFFAOYSA-N	315.316	3.815	0	50	DHAA	
CCCOC(=O)c1ccc(OC(=O)c2ccc(F)cc2)cc1	2779380	VZEJFYMJXFSAIE-UHFFFAOYSA-N	302.301	3.612	0	50	DHAA	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(C)(C)C	3135944	GYERZFLPCJGONH-UHFFFAOYSA-N	310.756	3.971	0	50	DHAA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)CC)cc1	6703626	WCIYVOZFBIVMMY-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
C[C@H](NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1	12927353	ZVFLJABHMSCUMY-ZDUSSCGKSA-N	308.381	3.526	0	50	DHAA	
Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2ccco2)c1C	13595421	UEWJOEMDOWKUKN-CYBMUJFWSA-N	309.369	3.573	0	50	DHAA	
CCOC(=O)C1(CCc2ccccc2)CCN(C2CCC2)CC1	14977973	CRCDEYISWJFNPA-UHFFFAOYSA-N	315.457	3.817	0	50	DHAA	
CCCCN1C(=O)CC[C@@H]2CN(CC3CCCCC3)CC[C@@H]21	15069369	CUYZFRFTYIYBGT-MSOLQXFVSA-N	306.494	3.680	0	50	DHAA	
Cc1[nH]cnc1CN1CCC[C@@H](CCc2ccc(F)c(F)c2)C1	15070997	KAALEHBGCAADDQ-HNNXBMFYSA-N	319.399	3.841	0	50	DHAA	
O=C(N[C@H](Cc1ccccc1)c1ccccc1)c1ccncc1	19910118	QQFGZFWGIRIAHD-LJQANCHMSA-N	302.377	3.795	0	50	DHAA	
COc1ccc(CNC(=O)Nc2ccc(Cl)cc2F)cc1	20248728	GLJZQWATNQCPLP-UHFFFAOYSA-N	308.740	3.809	0	50	DHAA	
c1cc(-c2ccco2)cc(N2CCC(NCc3ccon3)CC2)c1	23582185	WDANPBGHLBZAOB-UHFFFAOYSA-N	323.396	3.693	0	50	DHAA	
Oc1ccccc1Nc1nc(N2CCCC2)c2ccccc2n1	41148123	FHFZURCETFBDOK-UHFFFAOYSA-N	306.369	3.679	0	50	DHAA	
Cc1ccsc1CN(C1CC1)[C@H](C)C(=O)Nc1nccs1	65507408	QDQHJBJKTGYJSF-LLVKDONJSA-N	321.471	3.505	0	50	DHAA	
CCn1nc(C(C)C)cc1-c1nc(CCc2ccccc2)n[nH]1	67677765	XXLPOPDNGWDGTA-UHFFFAOYSA-N	309.417	3.597	0	50	DHAA	
Cc1ccc(CN(CCCO)Cc2c[nH]c3ccccc23)s1	67714152	LGUAAWCUOQRNPX-UHFFFAOYSA-N	314.454	3.922	0	50	DHAA	
C[C@H](C1CCN(Cc2ccc(O)c(Cl)c2)CC1)N1CCCC1	72430180	BGSXEPYXWLHMJS-CQSZACIVSA-N	322.880	3.742	0	50	DHAA	
CNc1nc(C(=O)N2CCCC[C@H]2c2cccc(F)c2)cs1	77321176	NRTFEVDJNBFOCJ-AWEZNQCLSA-N	319.405	3.691	0	50	DHAA	
OC[C@]1(CC2CC2)CCCN(Cc2ccc(Cl)cc2F)C1	91643556	VYZPAIXURMRJNI-KRWDZBQOSA-N	311.828	3.854	0	50	DHAA	
CC(C)COC[C@H](Nc1ccnc(C2CC2)n1)c1ccco1	112554881	MYVXGPFJSXYKGT-AWEZNQCLSA-N	301.390	3.773	0	50	DHAA	
Cc1ccc2c(c1)OCCN2C(=O)Cc1c[nH]c2cccc(C)c12	154646460	HVEFXZIBBQURDO-UHFFFAOYSA-N	320.392	3.753	0	50	DHAA	
CCOC1CCN(Cc2ncc(-c3ccccc3)s2)CC1	178921280	XTRPFJOSKRWPEF-UHFFFAOYSA-N	302.443	3.811	0	50	DHAA	
CC1(C)CN(C(=O)NCc2nccs2)c2cccc(Cl)c21	195148784	RPQQYWHEKDWEOX-UHFFFAOYSA-N	321.833	3.804	0	50	DHAA	
CSc1ccc(CN2CCC(CCn3cccn3)CC2)cc1	214959434	RPNBGKHTLNBKGS-UHFFFAOYSA-N	315.486	3.907	0	50	DHAA	
CCc1ccc(CN(C)C(=O)c2cc(C)ccc2Cl)nc1	219324379	UZHXJXXWPRCPSE-UHFFFAOYSA-N	302.805	3.878	0	50	DHAA	
O[C@@H](COCc1cccs1)CN1CCC[C@H]1c1ccsc1	247735633	KQJHYRJEUXJJMC-ZBFHGGJFSA-N	323.483	3.524	0	50	DHAA	
C[C@H](C(=O)O)c1cccc(NC(=O)Cc2ccc3c(c2)CCC3)c1	263201022	JYKYCCCCDPYZQW-ZDUSSCGKSA-N	323.392	3.545	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CC[C@H]1N2CC1CCC(c2ccccc2)CC1	263581852	XSLUVDYRZBUCHY-HNXPUMLJSA-N	313.441	3.898	0	50	DHAA	
Cc1cc(C(=O)NC[C@@H]2CCO[C@H]2c2ccc(F)cc2)c(C)o1	299743769	PIKNTHXNKRVRKO-YOEHRIQHSA-N	317.360	3.543	0	50	DHAA	
CCC(CC)n1ncc(C(=O)N[C@H](C)c2cncc(F)c2)c1C	359555527	QSAZGKKZJVDUAS-LLVKDONJSA-N	318.396	3.578	0	50	DHAA	
O=C(NCCCCO)Nc1ccccc1-c1c(F)cccc1F	369623960	VFINPHBGHIQGFI-UHFFFAOYSA-N	320.339	3.526	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1Cc2ccccc2C2(CCC2)C1	376039398	QBVZUGCFNZTHJK-CYBMUJFWSA-N	323.440	3.594	0	50	DHAA	
CC1(C)CN(C(=O)NCc2cccc(O)c2)[C@@H]1c1ccccc1	619335677	QOQADRJQKILPJR-QGZVFWFLSA-N	310.397	3.685	0	50	DHAA	
CCc1csc(CNC(=O)c2cccc3cc(C)oc23)n1	823542148	CVTHSNLJTSWBHO-UHFFFAOYSA-N	300.383	3.690	0	50	DHAA	
Cc1cccc(C(=O)N2C[C@@H](N(C)C)CCc3ccccc32)c1	857933134	ZZALVSLIUDCJFP-SFHVURJKSA-N	308.425	3.518	0	50	DHAA	
CC[C@@H]1c2ccccc2CN1C(=O)Nc1nc(COC)cs1	1334176932	NUKRLSDPKDMWEV-CQSZACIVSA-N	317.414	3.788	0	50	DHAA	
CC(C)(NC(=O)NCc1cccc(C(F)F)c1)C(F)(F)F	1353399866	WUQBYWVCAOWINF-UHFFFAOYSA-N	310.266	3.764	0	50	DHAA	
O=C(CCc1ccc(O)c(Cl)c1)OCCCc1ccncc1	2325744672	NZASRNZZHLGIBA-UHFFFAOYSA-N	319.788	3.549	0	50	DHAA	
CC(=O)c1ccc2ccccc2c1-c1ccc(C2(O)COC2)cc1	2325821549	XYKKZUFITCIIGW-UHFFFAOYSA-N	318.372	3.927	0	50	DHAA	
N[C@@H]1CN(c2nc3cc(F)c(F)cc3s2)Cc2ccccc21	2325858125	ADCAALTYGYMNMG-CYBMUJFWSA-N	317.364	3.595	0	50	DHAA	
COc1cc(CC(=O)N(c2ccc(F)cc2)C2CC2)ccc1C	2325870116	KLOASILZXQGRMG-UHFFFAOYSA-N	313.372	3.881	0	50	DHAA	
COc1ccccc1-n1c(-c2ccco2)nc2ccccc2c1=O	127398	ZWRZZSWQUBLTOC-UHFFFAOYSA-N	318.332	3.654	0	50	DHAA	
O=c1sc2cc(Br)ccc2n1Cc1ccccc1	209115	OWRCKTJRXVVBRZ-UHFFFAOYSA-N	320.211	3.874	0	50	DHAA	
COc1cccc(NC(=O)[C@@H](C)SCc2ccccc2)c1	444161	BDXUWUPMUXJHDV-CYBMUJFWSA-N	301.411	3.956	0	50	DHAA	
O=C(C[C@H](c1ccc(F)cc1)c1ccco1)N1CCCCC1	546566	DVHYAUZLUWODBK-MRXNPFEDSA-N	301.361	3.953	0	50	DHAA	
Cc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1	1384359	HIHAEGGHKAIKMJ-UHFFFAOYSA-N	305.337	3.830	0	50	DHAA	
Cc1cc(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2n1	2616508	RPXUCRYIELGZIF-UHFFFAOYSA-N	310.382	3.524	0	50	DHAA	
Cc1nnc(SCCOc2ccc(Cl)c(C)c2)s1	4702036	OURFUHFBFAXIQJ-UHFFFAOYSA-N	300.836	3.979	0	50	DHAA	
C[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)c1ccncc1	6125242	RFGYALXOYGJJJX-SNVBAGLBSA-N	309.196	3.808	0	50	DHAA	
Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H]1CO	13596832	ZGMLVNIVMSDCIH-INIZCTEOSA-N	322.408	3.760	0	50	DHAA	
COC(=O)c1ccc(Cl)cc1NC(=O)c1c(C)coc1C	16578188	BDUZYYBHBSMLKC-UHFFFAOYSA-N	307.733	3.589	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)c2ccc3c(c2)OCCO3)c(C)c1	16605391	VMAWJWGARTWRLA-AWEZNQCLSA-N	311.381	3.566	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Cc2c(F)cccc2Cl)no1	21718764	YLLDYPGNLFRBHJ-HNNXBMFYSA-N	322.767	3.682	0	50	DHAA	
Fc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)c(F)c1	55543149	CSYIYTCNZMHCOU-UHFFFAOYSA-N	322.786	3.940	0	50	DHAA	
Cc1nc(NCc2cc(-c3ccccn3)no2)cc(C(C)C)n1	65535622	SSVXKVXEKHKYMN-UHFFFAOYSA-N	309.373	3.571	0	50	DHAA	
Cc1ccc([C@@H](CNc2nccc(C(F)(F)F)n2)N(C)C)cc1	67383168	BTBKHXMRTMSIRZ-CYBMUJFWSA-N	324.350	3.519	0	50	DHAA	
COc1ccccc1NC(=O)CCN[C@@H]1CCCC(C)(C)C1	67784877	QBLJBHNHQWIRQP-CQSZACIVSA-N	304.434	3.582	0	50	DHAA	
CCc1nc(N[C@@H](CC)c2cccs2)c2cnn(C)c2n1	72143795	MGXBYBQXTDDDEX-NSHDSACASA-N	301.419	3.550	0	50	DHAA	
CC(C)(O)CCc1ccc(C(=O)N2CC[C@H]2c2ccccc2)cc1	72480197	WREOXQHDQJAXCW-IBGZPJMESA-N	323.436	3.977	0	50	DHAA	
COc1ccccc1CCCNc1nccc(-c2ccccn2)n1	96180918	PQTDYNCQKCEIRR-UHFFFAOYSA-N	320.396	3.592	0	50	DHAA	
O=C(c1nccc2ccccc12)N1CCC(C2CCOCC2)CC1	124753973	NOWSCPYZLZEPAJ-UHFFFAOYSA-N	324.424	3.514	0	50	DHAA	
CC(=O)NC1CCC(N[C@@H](C)c2cc3ccccc3o2)CC1	155244337	OAOYBFOGZOTFMS-JQRITLKVSA-N	300.402	3.531	0	50	DHAA	
Cc1nnc(COc2ccccc2-c2nccs2)n1C1CC1	170603020	ROAQXOXGKCWSRJ-UHFFFAOYSA-N	312.398	3.624	0	50	DHAA	
CC[C@H](OC1CCCC1)C(=O)NC1C2CC3CC(C2)CC1C3	170626321	FPEARBAKHOJYNE-HRWDSRQLSA-N	305.462	3.665	0	50	DHAA	
Cc1nsc(NC(=O)[C@@H]2C[C@H]2c2ccc3ccccc3c2)n1	170643515	ATGATGVZDHDUER-LSDHHAIUSA-N	309.394	3.742	0	50	DHAA	
Cc1csc([C@@H](C)CNC(=O)CSc2ccccc2C)n1	185999683	MNSHSHODYPHFHX-LBPRGKRZSA-N	320.483	3.772	0	50	DHAA	
CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1cc(-c2ccccc2)no1	215967527	WSWJZGBKTQNATH-UHFFFAOYSA-N	324.428	3.994	0	50	DHAA	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]2CCCC[C@H]21	225543118	JYEILEJMIXTJDS-LSDHHAIUSA-N	317.477	3.903	0	50	DHAA	
CC(=O)N(c1nnc(SCC23CCC(CC2)C3)s1)C1CC1	239722316	CCBGLQYFDDLRHB-UHFFFAOYSA-N	323.487	3.726	0	50	DHAA	
CC(C)(C)SCCNC(=O)Nc1ccc(-n2cccn2)cc1	252494870	OGZXACOLUVBDJO-UHFFFAOYSA-N	318.446	3.526	0	50	DHAA	
COc1ccccc1[C@H]1CCCN1c1cc(NCC2CC2)ncn1	301832023	RBAXGNPXLULZGE-MRXNPFEDSA-N	324.428	3.649	0	50	DHAA	
COc1ccc(F)c(-c2noc(C(Cl)(Cl)Cl)n2)c1	526056004	QPPBDOVRFNZLJS-UHFFFAOYSA-N	311.527	3.711	0	50	DHAA	
Cc1nc(C)c(C(=O)NCC2(c3cccc(F)c3)CCCC2)o1	534656018	HWFGLAMELKQRBD-UHFFFAOYSA-N	316.376	3.672	0	50	DHAA	
CC1(C)CN(Cc2ccno2)c2ccc(Br)cc21	671716935	KZAMZTPQLGUYNB-UHFFFAOYSA-N	307.191	3.735	0	50	DHAA	
CC(C)(Cc1nc(Cc2ccc3n[nH]cc3c2)no1)C(F)(F)F	809497039	VLYZEBGTHVPRRU-UHFFFAOYSA-N	324.306	3.668	0	50	DHAA	
CC(C)n1ncc(C(=O)N2c3ccccc3OC[C@H]2C)c1Cl	875381963	MELCSBSYDVHPRU-LLVKDONJSA-N	319.792	3.545	0	50	DHAA	
CC1=CC2(CCN(c3ccc(-c4ccccc4)nn3)CC2)OCC1	1772706461	ZQVALXPIHXVPGG-UHFFFAOYSA-N	321.424	3.849	0	50	DHAA	
C[C@@H]1CC(NC(=O)NCc2cccc3c2CCC3)C[C@@H](C)C1	2325842849	KOSSBNJURYNRSA-KBPBESRZSA-N	300.446	3.799	0	50	DHAA	
O=C1N(Cl)C(=O)C(c2ccccc2)(c2ccccc2)N1Cl	1670231	FATMGHVPZCFLDB-UHFFFAOYSA-N	321.163	3.502	0	50	DHAA	
Nc1c(Br)cc(F)c(Cl)c1Br	2584274	PRZBEZGEEPNKRO-UHFFFAOYSA-N	303.356	3.586	0	50	DHAA	biogenic,in-vitro
Cc1noc(C)c1CSc1nnc2ccc3ccccc3n12	2833452	NFRGIKMRXSNQRY-UHFFFAOYSA-N	310.382	3.780	0	50	DHAA	
Cc1cc(C)cc(Nc2nc3ccc(C)cc3n3cnnc23)c1	4835070	YSDLOZBUVSGTJF-UHFFFAOYSA-N	303.369	3.946	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)c2cccc(C)c2)c1	12138337	FCWMYTROFIQVFP-CQSZACIVSA-N	310.397	3.776	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2nc(CCC(C)C)no2)c(C)s1	19882597	OXDSLFGRZWQAII-LLVKDONJSA-N	322.478	3.925	0	50	DHAA	
Cc1cc(CN2CCCC[C@@H]2CCc2cccs2)n(C)n1	20206884	GTPBBPFYVXVLLW-OAHLLOKOSA-N	303.475	3.777	0	50	DHAA	
Cc1nsc(NC(=O)N2CCCC[C@@H]2c2cccc(F)c2)n1	55401592	QSGVIGWOGMEOHF-CYBMUJFWSA-N	320.393	3.745	0	50	DHAA	
CCc1cc([C@H]2CCCN2C(=O)Nc2ccc(F)cc2F)on1	64985190	SRLZZDZKUNHJNR-CQSZACIVSA-N	321.327	3.884	0	50	DHAA	
CCCc1cc(Cn2ccnc2-c2ccc(-c3cc[nH]n3)o2)on1	72143434	LEMVPSYHJMNSSQ-UHFFFAOYSA-N	323.356	3.522	0	50	DHAA	
Cc1cc(N2CCO[C@H](c3ccc(Cl)c(Cl)c3)C2)ncn1	72448385	WYCYVANHNHBOAG-AWEZNQCLSA-N	324.211	3.670	0	50	DHAA	
COc1ccc2c(c1)OC[C@H](Cc1ccc(CSC)cn1)C2	91793358	BWWNIRVROYVTEO-AWEZNQCLSA-N	315.438	3.747	0	50	DHAA	
CC(C)=CCN1CCC[C@@H](c2nccn2Cc2cscn2)C1	95376480	PXZLZYGPHQAEKD-OAHLLOKOSA-N	316.474	3.534	0	50	DHAA	
CCO[C@H](C)c1ccc(-c2cc(C(=O)NC)ccc2OC)cc1	96140531	TZGDBHXMZYYZOW-CYBMUJFWSA-N	313.397	3.819	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]21	100216078	ZXDQTOXNJLYQAL-HOJOPBEUSA-N	313.784	3.598	0	50	DHAA	
O=C(c1cccnc1Nc1ccc(Cl)c(Cl)c1)N1CCC1	123925739	PQNWFTJQPIDVFY-UHFFFAOYSA-N	322.195	3.978	0	50	DHAA	
C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1ccc(C(C)(C)C)nn1	170630882	GQKQDQBNWGKTSD-HZSPNIEDSA-N	319.449	3.696	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@@H](CO)C2)ccc1-c1ccccc1	274018569	MOPONMRAQGFUQQ-OAHLLOKOSA-N	310.397	3.508	0	50	DHAA	
C[C@@H]1CN(Cc2ccccc2-c2ccnn2C)CCC1(F)F	353574852	NBYGIWWFTPXKIH-CYBMUJFWSA-N	305.372	3.564	0	50	DHAA	
CN(C)c1cc(F)cc(NC(=O)N2CCC[C@H]3CCC[C@@H]32)c1	650434504	CLWWXAGEMFNTRB-WBMJQRKESA-N	305.397	3.688	0	50	DHAA	
CC[C@H](NC(=O)N(C)Cc1c[nH]nc1C)c1ccc(C)c(C)c1	822653732	GWUVWXSFDAOULG-KRWDZBQOSA-N	314.433	3.628	0	50	DHAA	
COc1ccc2[nH]c(CN[C@H]3CCN(c4ccccc4)C3)cc2c1	824758396	AKQRTSQSDIWNFB-INIZCTEOSA-N	321.424	3.545	0	50	DHAA	
CCCN(Cc1ccc(SC)cc1)C(=O)[C@@H]1CCC[C@H](O)C1	1074614654	UKGIZEVLCMXFST-CVEARBPZSA-N	321.486	3.698	0	50	DHAA	
O=C(C[C@H]1CCCO1)Nc1cccc([C@@H](F)C(F)(F)F)c1	1615586507	OCWMFERMQYWRNF-DGCLKSJQSA-N	305.271	3.767	0	50	DHAA	
Cc1nc(-c2cccc(NCc3cn(C)nc3C3CC3)c2)[nH]c1C	1857527817	XADQZWXOHAGCTE-UHFFFAOYSA-N	321.428	3.917	0	50	DHAA	
Fc1cccc2ccc(-c3nccn3CC[C@H]3CCCCN3)nc12	1857689102	DRGJKUBNLQYXJS-OAHLLOKOSA-N	324.403	3.770	0	50	DHAA	
Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1ccccc1F	2325742228	WYBUQODDQLYRJW-HOTGVXAUSA-N	301.405	3.636	0	50	DHAA	
O=C(N[C@H]1CC2CCC1CC2)N1CC[C@@H]1c1ccccc1F	2325744759	XQSLCAUUUNXOKD-CXMPNGEBSA-N	302.393	3.861	0	50	DHAA	
CC1(C)CN(Cc2cccc(-c3ccccn3)c2)C[C@H]1CC(=O)O	2325787913	BKFKNJQZEHLNDY-QGZVFWFLSA-N	324.424	3.681	0	50	DHAA	
O=c1nccc2n(Cc3ccc(C4CCCCC4)cc3)ccn12	2325864261	KPBHDKACTGDLSM-UHFFFAOYSA-N	307.397	3.592	0	50	DHAA	
CC1(C)[C@H]2CC=C(CCOC(=O)c3ccc4ccnn4c3)[C@@H]1C2	2325865776	QIDQZDVXKCZYLL-RDJZCZTQSA-N	310.397	3.874	0	50	DHAA	
Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1	453922	WQSKTCQIYANTMP-UHFFFAOYSA-N	310.378	3.868	0	50	DHAA	
Cc1ccc2c(c1)CCCN2C(=O)Nc1ccc2c(c1)OCO2	609563	VUYRZNBQXATFSK-UHFFFAOYSA-N	310.353	3.708	0	50	DHAA	
O=C(COc1ccccc1)Nc1cc(Cl)c(O)c(Cl)c1	621168	JCYQIPJQATURSC-UHFFFAOYSA-N	312.152	3.717	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1	1807960	MGNOHSUFQIIZRA-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
O[C@@H](CN1CCCCC1)Cn1c2ccccc2c2ccccc21	2013849	ZMFLEPVMDAVMIG-INIZCTEOSA-N	308.425	3.641	0	50	DHAA	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@@H](C)c1ccccc1	4163563	WKCIPQCJDFHBLP-LBPRGKRZSA-N	306.365	3.536	0	50	DHAA	
CCCCCOc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1	4318190	MOGXVFYQZGPABH-UHFFFAOYSA-N	323.392	3.985	0	50	DHAA	
O[C@@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	6116321	VZBIEBUSGOHPRM-ANPXYIMGSA-N	311.469	3.652	0	50	DHAA	
Cc1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2[nH]1	6506671	GUHRPRLRRUCOHW-LBPRGKRZSA-N	311.410	3.991	0	50	DHAA	
Cc1cc(C)cc(NC(=O)N2CCN(c3ccccc3)CC2)c1	6626526	KSMXBBRRWLLBQN-UHFFFAOYSA-N	309.413	3.658	0	50	DHAA	
COc1ccc2c(c1)O[C@@H](C)CN(Cc1ccc(F)cc1F)C2	14962983	VOZRYIWYNSVIBS-LBPRGKRZSA-N	319.351	3.757	0	50	DHAA	
CCc1cc2c(=O)n(-c3ccc(OC)cc3)c(=S)[nH]c2s1	17054706	WRFIXICJYWZMOL-UHFFFAOYSA-N	318.423	3.681	0	50	DHAA	
Cc1cc(C(C)(C)C)ccc1OCCN1C[C@H](C)O[C@@H](C)C1	20166984	YWPIQYIDMICODS-HOTGVXAUSA-N	305.462	3.781	0	50	DHAA	
COc1ccc(OCCN2CCCC[C@H]2c2nccs2)cc1	65404733	APCWYMCTIFWSKJ-INIZCTEOSA-N	318.442	3.758	0	50	DHAA	
COc1ccccc1CNc1cc(C(C)C)nc2cc(C)nn12	72412080	MJEPVNBHOBJUNI-UHFFFAOYSA-N	310.401	3.782	0	50	DHAA	
c1ccc(CN2CCC(Nc3ccc4c(c3)OCCO4)CC2)cc1	74314584	ADBNAUQRSMRBQP-UHFFFAOYSA-N	324.424	3.534	0	50	DHAA	
C[C@H](c1cncs1)N(C)C(=O)C1(c2ccc(F)cc2)CC1	91503562	RPXQIAVNYCGUIG-LLVKDONJSA-N	304.390	3.533	0	50	DHAA	
C[C@@H](NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F	121355764	LTEQVLZRLQSGED-CYBMUJFWSA-N	317.383	3.679	0	50	DHAA	
Cc1ocnc1CNC(=O)c1cc2c(s1)CCCCCC2	157723833	WCSXRHYDBVSIKM-UHFFFAOYSA-N	304.415	3.634	0	50	DHAA	
O=C(CSc1nnc(O)[nH]1)c1ccc(C2CCCCC2)cc1	170600457	HRERQTWKPAXZGK-UHFFFAOYSA-N	317.414	3.533	0	50	DHAA	
Cc1ccc(CN(C)Cc2ccc(OC(C)C)c(CO)c2)s1	215337636	XHZJCCMVOFVBOP-UHFFFAOYSA-N	319.470	3.968	0	50	DHAA	
CC(=O)c1ccc(C(=O)N2CCCC[C@H]2c2cc(C)on2)s1	222711447	TZWIKFCKMTYTCS-ZDUSSCGKSA-N	318.398	3.615	0	50	DHAA	
C[C@@H]1C[C@@H](C)CN([C@@H](C(=O)O)c2c[nH]c3ccc(Cl)cc23)C1	229867557	ZKVWTHGVYYKKBU-GLKRBJQHSA-N	320.820	3.925	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC[C@H](O)CN1CCC[C@@H](C)C1	239302625	FMTHLQDBSCILBQ-FVVUREQNSA-N	311.510	3.557	0	50	DHAA	
O=C1C[C@H](Cc2ccc3ccnc(O)c3c2)CN1c1ccccc1	253536140	JHFFHMJHNUUBRF-HNNXBMFYSA-N	318.376	3.536	0	50	DHAA	
C[C@@H](c1ncc(C(C)(C)C)o1)N1CC[C@@H](Oc2ccccn2)C1	268640092	DJHACGIUWWXMFB-UONOGXRCSA-N	315.417	3.581	0	50	DHAA	
CCn1c(C)nnc1CN1C[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1	367257385	HSTIGCVOXHAXBJ-VDZJLULYSA-N	310.445	3.580	0	50	DHAA	
CCCC[C@H](CC)CNC(=O)c1coc(Br)c1	378957361	VOHQXTUXSDHRAB-JTQLQIEISA-N	302.212	3.988	0	50	DHAA	
CC[C@@H](OCCSCc1ccn(C)c(=O)c1)c1ccccc1	593189037	UTSRIEYJIXMOMJ-QGZVFWFLSA-N	317.454	3.786	0	50	DHAA	
Cc1cc(C(=O)N2Cc3ccccc3-c3ccccc32)ncn1	677518936	IBGAUDAQIQZROS-UHFFFAOYSA-N	301.349	3.612	0	50	DHAA	
c1ccc2c(c1)CC[C@@H]2CNCc1cccnc1N1CCCC1	895319865	JIMPVSOISWGABN-QGZVFWFLSA-N	307.441	3.501	0	50	DHAA	
O=C(Nc1ccc(O)cc1Cl)[C@H]1C[C@]1(F)c1ccccc1	1470055144	SFTACORDDZIMDO-WBMJQRKESA-N	305.736	3.869	0	50	DHAA	
COc1cc2c(cc1Cn1ccnc1-c1cnsc1)CCC2	1857685087	OMUCKDWVNPTDSX-UHFFFAOYSA-N	311.410	3.552	0	50	DHAA	
CO[C@@H](Cc1ccccc1)C(=O)Nc1cc(F)cc(C(F)F)c1	1875341502	VNTMFQLOUMUHTP-HNNXBMFYSA-N	323.314	3.960	0	50	DHAA	
COc1ccc(CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC	121711	LMRDBLVJPNPLSP-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	biogenic
COc1ccccc1NC(=O)COc1cc(C)c(Cl)c(C)c1	266845	OEWQMUVDBQAYSK-UHFFFAOYSA-N	319.788	3.983	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)CSc2ccccc2)c1	303591	NPBNKTGCGGMBQK-UHFFFAOYSA-N	315.394	3.594	0	50	DHAA	
Cc1csc(NC(=O)CSc2nc3ccccc3s2)n1	615152	USIHTTXTBGZRGF-UHFFFAOYSA-N	321.452	3.792	0	50	DHAA	
CSc1ccc([C@@H]2CC(=O)Nc3cc4c(cc32)OCO4)cc1	615846	XSMZQZLSHJULML-LBPRGKRZSA-N	313.378	3.611	0	50	DHAA	
CCCCN(CCCC)C(=O)Cn1ccc(=N)c2ccccc21	2023712	BFBUJAWVAQRZKT-UHFFFAOYSA-N	313.445	3.550	0	50	DHAA	
O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1nc[nH]n1	4272379	BKTZLHNYEJDQDF-UHFFFAOYSA-N	314.732	3.503	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)C(=S)NCc1ccccc1	4825626	WMVCNQZHARXJJZ-UHFFFAOYSA-N	318.829	3.704	0	50	DHAA	
CCCC(=O)Nc1cc(-c2nc3ncccc3o2)ccc1OC	4973299	KJBQOVGFCRYHKZ-UHFFFAOYSA-N	311.341	3.637	0	50	DHAA	
COc1ccc(CN2CCC[C@H]3CCCC[C@@H]32)c(OC)c1OC	4988574	AOWNHSTZDKEGII-ZBFHGGJFSA-N	319.445	3.867	0	50	DHAA	
O=C(NC(=S)Nc1cccc(Cl)c1)c1ccccc1F	6513782	BYZKEODPNSTKBB-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)Nc3ccccc3C)n2)cc1	6729233	BYKINNSJCPZPOL-UHFFFAOYSA-N	322.368	3.675	0	50	DHAA	
CCc1c(-c2n[nH]c(=S)n2C[C@@H]2CCCO2)csc1C	6791610	KCIRFMQUGOGIRM-JTQLQIEISA-N	309.460	3.719	0	50	DHAA	
CC[C@H]1CN(C(=O)NCc2ccccc2)c2cc(C)ccc2O1	6843511	RCKGYPYRQOEKKN-INIZCTEOSA-N	310.397	3.882	0	50	DHAA	aggregator
O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(F)c1	7405560	FZYZCBQDLVSLMH-UHFFFAOYSA-N	321.707	3.558	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1cccnc1	13331941	LADACQROGNTOHB-SNVBAGLBSA-N	309.291	3.983	0	50	DHAA	
O=C(NCc1ccccc1)c1cccnc1NC1CCCCC1	19973467	PTVDLBIQTRNUCH-UHFFFAOYSA-N	309.413	3.756	0	50	DHAA	
O=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1	31094866	CBNMFAHFIAHMIL-UHFFFAOYSA-N	310.397	3.557	0	50	DHAA	
Nc1nc2c(s1)[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2	32092050	WMTRGIXFVMPDQX-ZETCQYMHSA-N	314.197	3.506	0	50	DHAA	
Cc1c(NC(=O)c2ccc(F)cc2)cccc1NC(=O)C1CC1	36567517	LTVBSRNITNLWPU-UHFFFAOYSA-N	312.344	3.735	0	50	DHAA	
CC(C)=CC(=O)NCC[C@@H]1CCCN(C2CCCCCC2)C1	67789017	KAJLAUXDEJJENE-KRWDZBQOSA-N	306.494	3.894	0	50	DHAA	
CC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2ccncc2)C1	92028130	JBXCBSURDSYXKV-IBGZPJMESA-N	300.446	3.999	0	50	DHAA	
O=C(NCCCNc1cccnc1)Nc1cccc2c1CCCC2	95507413	CTILBJLVQWYFEJ-UHFFFAOYSA-N	324.428	3.584	0	50	DHAA	
CC(C)N(C(=O)c1ccccc1-c1cnn2cccnc12)C(C)C	96180472	SKNMNPHJVAMFBY-UHFFFAOYSA-N	322.412	3.655	0	50	DHAA	
COc1ccc(O)c(C(=O)CC(=O)c2ccccc2Cl)c1	100566010	CWNMOKOGJVVKHE-UHFFFAOYSA-N	304.729	3.510	0	50	DHAA	
CCN(C(=O)C[C@@H](C)c1ccc(F)cc1F)c1cccnc1	123125483	UDXHQJAOTXSGOS-GFCCVEGCSA-N	304.340	3.907	0	50	DHAA	
CC(C)c1noc(C2CCN(c3nc4ccccc4o3)CC2)n1	130433813	MTESGWIKOWXOPS-UHFFFAOYSA-N	312.373	3.718	0	50	DHAA	
Cc1nn(CCCOc2cccc3ccccc23)c(C)c1CCO	183286644	WNTCULLHSJNWGU-UHFFFAOYSA-N	324.424	3.657	0	50	DHAA	
CCOc1ccc(CN2CC[C@@H](c3ccc(F)cc3)C2)cn1	215988804	KUPXBTFAPOLVDV-MRXNPFEDSA-N	300.377	3.609	0	50	DHAA	
O=C(Nc1scnc1-c1ccccc1)[C@H]1C[C@@H]1c1cccnc1	240668044	HMBLEDKMVCQICA-CABCVRRESA-N	321.405	3.947	0	50	DHAA	
O=C(Nc1scnc1-c1ccccc1)[C@H]1C[C@H]1c1cccnc1	240668046	HMBLEDKMVCQICA-GJZGRUSLSA-N	321.405	3.947	0	50	DHAA	
Clc1ccc(-c2ccnc3nc(-c4ccccn4)nn23)cc1	263588079	OWEBCMXHIJPCLT-UHFFFAOYSA-N	307.744	3.507	0	50	DHAA	
Nc1cc(Br)cc(C(F)(F)F)c1Br	263623865	LKFCOALUEPYIPT-UHFFFAOYSA-N	318.918	3.813	0	50	DHAA	
O[C@H]1CCN(Cc2c[nH]nc2-c2ccccc2)Cc2ccccc21	375241290	KLIGLPXXAAQRJZ-IBGZPJMESA-N	319.408	3.516	0	50	DHAA	
CC(=O)Nc1cccc([C@@H](C)NCC[C@@H]2CC2(Cl)Cl)c1	399064596	PZKGNODEBBBYMR-ZWNOBZJWSA-N	315.244	3.880	0	50	DHAA	
CC(C)[C@@H]1OCC[C@@H]1C(=O)Nc1csnc1-c1ccccc1	425525028	SEMCTADELPYICP-BBRMVZONSA-N	316.426	3.810	0	50	DHAA	
CC(C)(C)[C@H]1OCC[C@@H]1c1nnc(NC(C2CC2)C2CC2)o1	901410126	NKNRDCAPFONYNK-JSGCOSHPSA-N	305.422	3.589	0	50	DHAA	
Cc1ccc2c(c1)nc(CN[C@@H](C)c1ccncc1Cl)n2C	952876360	OBHXBGNHOWOPIE-LBPRGKRZSA-N	314.820	3.781	0	50	DHAA	
COC[C@@H](c1ccccn1)N(C)Cc1cc(F)ccc1Cl	1506425902	SLWBTYPZBMTQQX-INIZCTEOSA-N	308.784	3.694	0	50	DHAA	
CN(Cc1c(Cl)cccc1Cl)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529095163	MWUPSTZRVBKHJO-MPZDIEGVSA-N	314.256	3.975	0	50	DHAA	
CCCO[C@@H]1CCCN(CCOc2cccc(OC(C)C)c2)C1	1529167958	UDKLXZSNCMCRDM-LJQANCHMSA-N	321.461	3.744	0	50	DHAA	
CN[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	1772492260	LXUIGQVHABEBDW-NVDHCXGJSA-N	305.506	3.978	0	50	DHAA	
CN(c1nccn2ccnc12)[C@H]1CCC[C@@H]1Cc1ccccc1	2325865069	LQQXVONBVWLZSY-SJORKVTESA-N	306.413	3.577	0	50	DHAA	
COc1cccc([C@@H]2CC(=O)Nc3cc4c(cc32)CCC4)c1OC	94891	IUNDWRDFGZDBSG-HNNXBMFYSA-N	323.392	3.667	0	50	DHAA	
S=C(NCCc1c[nH]c2ccccc12)NC1CCCCC1	98124	BSMSTXNZZWTSPB-UHFFFAOYSA-N	301.459	3.507	0	50	DHAA	biogenic
COc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1	183534	IDFKAZZRWRKHIJ-UHFFFAOYSA-N	318.332	3.654	0	50	DHAA	
Cc1cc(C)nc(NC(=O)C(c2ccccc2)c2ccccc2)n1	300671	UDCGESCUADZSFX-UHFFFAOYSA-N	317.392	3.864	0	50	DHAA	
O=Cc1ccc(OC(=O)c2ccccc2F)c(Br)c1	312772	UKWSSBKEMDNOLA-UHFFFAOYSA-N	323.117	3.620	0	50	DHAA	
COc1cc(OC)c(NC(=O)c2cccc(C)c2)cc1Cl	362463	ZWPPFGYTJHONJL-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
CC(C)c1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1	409624	FUSFWQYMJFGRBK-UHFFFAOYSA-N	312.369	3.860	0	50	DHAA	
CCOc1cc(C(=O)NC(CC)CC)cc(OCC)c1OCC	457043	YXAZBBBJVZGCCS-UHFFFAOYSA-N	323.433	3.801	0	50	DHAA	
CCCCC(=O)Nc1cc(NC(=O)CCCC)cc(C(=O)O)c1	2837004	YSVXQJKOFXTBKF-UHFFFAOYSA-N	320.389	3.642	0	50	DHAA	
CCCOC(=O)c1ccc(NC(=O)c2ccccc2F)cc1	2899551	OXTPWMNCSBUYIY-UHFFFAOYSA-N	301.317	3.645	0	50	DHAA	
COc1cccc(OC)c1OCCOc1ccc(Cl)cc1	2986827	YJMSQRFENROVIW-UHFFFAOYSA-N	308.761	3.815	0	50	DHAA	
CCc1ccc(OCC(=O)NC2C3CC4CC(C3)CC2C4)cc1	2987834	COZCLVFLNWDJRA-UHFFFAOYSA-N	313.441	3.569	0	50	DHAA	
COC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1	16194218	ONIKARVEPPQAGH-UHFFFAOYSA-N	319.320	3.906	0	50	DHAA	
O=C(O)c1cccc(Nc2nc(NC3CC3)c3ccccc3n2)c1	41149603	GBYOMUKGUVXFIY-UHFFFAOYSA-N	320.352	3.646	0	50	DHAA	
CC[C@@H](C)N(Cc1ccsc1)C(=O)c1ccc(COC)o1	55359496	OJRYRMPGMXYXIU-GFCCVEGCSA-N	307.415	3.928	0	50	DHAA	
CC(C)=CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1	72147262	GOFLGNWUSBZSIN-UHFFFAOYSA-N	313.363	3.955	0	50	DHAA	
CC(C)(O)CCc1ccc(C(=O)N[C@@H]2C[C@H]2c2ccccc2)cc1	72479109	FPLQAJVEHZGALM-RBUKOAKNSA-N	323.436	3.676	0	50	DHAA	
CCc1cc([C@H](C)n2ccnc2-c2ccc(NC(C)=O)cc2)on1	77287811	VRINPKJHGJYQEP-LBPRGKRZSA-N	324.384	3.668	0	50	DHAA	
Cc1cccc([C@@H]2CCCN(C(=O)CCc3cccnc3)C2)c1	77506032	QADBLSPITOHWBK-LJQANCHMSA-N	308.425	3.729	0	50	DHAA	
Cc1cc(C(=O)N[C@@H](C)Cc2cccnc2)c2cccc(C)c2n1	82107279	IKOGHSARBIQHML-AWEZNQCLSA-N	319.408	3.608	0	50	DHAA	
CN(C(=O)Nc1cccc(Cl)c1F)C1CCSCC1	95523245	QKLJUADQTBGNSS-UHFFFAOYSA-N	302.802	3.838	0	50	DHAA	
C[C@@H]1C(=O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21	101358470	FBSPYDKHZVACEY-VLWCASSMSA-N	308.425	3.702	0	50	DHAA	
Cc1cc(C)c2cc(C(=O)N3CCCC[C@@H]3c3ncc[nH]3)[nH]c2c1	120734222	LRKXCRXWLKTARL-QGZVFWFLSA-N	322.412	3.875	0	50	DHAA	
C[C@H](C[C@H](O)c1ccco1)Nc1ccnc(-c2ccccc2)n1	170663201	DJDWUQLTNQPYFC-HIFRSBDPSA-N	309.369	3.661	0	50	DHAA	
CCCNc1nnc(SCc2cccc(Cl)n2)s1	174592303	CWZHQBAYTRPNFX-UHFFFAOYSA-N	300.840	3.701	0	50	DHAA	
C[C@H](NCCOC[C@H]1CCCO1)C1(c2ccccc2)CCCC1	225407474	HQFZEECYLGEPCI-PKOBYXMFSA-N	317.473	3.672	0	50	DHAA	
O=C(Nc1ccc2[nH]c(-c3ccccc3)nc2c1)[C@H]1CCCOC1	242288026	YKMXYPLSKQTNGA-AWEZNQCLSA-N	321.380	3.595	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2snnc2C(C)C)no1	244742119	OCEACCSSJXVTHP-CYBMUJFWSA-N	306.435	3.685	0	50	DHAA	
COc1ccccc1[C@H](C)CC(=O)N(Cc1ccncc1)C1CC1	264224760	WQPSMFCSKBMPQJ-OAHLLOKOSA-N	324.424	3.775	0	50	DHAA	
CC1(C)CC[C@H](c2nc(-c3cnc(-c4ccccc4)nc3)no2)O1	289145728	MOISVIOFCOTAAV-CQSZACIVSA-N	322.368	3.824	0	50	DHAA	
CC(C)n1ncc2c1C[C@@H](NCc1ccc3occc3c1)CC2	368511686	LYVFFZHUGXEXLW-KRWDZBQOSA-N	309.413	3.857	0	50	DHAA	
CCSc1nc(-c2ccc([C@@H](C)N3CCCC3)cc2)n[nH]1	426552323	KVEHDHHSFPLSLR-GFCCVEGCSA-N	302.447	3.741	0	50	DHAA	
CO[C@@H]1CCCN(C(=O)N[C@H]2CCC[C@@H]2CCC(C)C)CC1	679969964	VRICRVMXRGCHKK-ZACQAIPSSA-N	310.482	3.802	0	50	DHAA	
C[C@H](NC(=O)Cc1nc2ccc(Cl)cc2[nH]1)C1=CCCCC1	827856034	FLXNRCXHJOIKHK-NSHDSACASA-N	317.820	3.764	0	50	DHAA	
O=C(c1ccc(F)c(O)c1)N1CCC[C@H](c2ccccc2)CC1	1632259159	GYXPUGQMTGKUIV-HNNXBMFYSA-N	313.372	3.941	0	50	DHAA	
C=CC(=O)N(Cc1ccc(C)c(F)c1)[C@H]1CCOC(C)(C)C1	1875381961	MJRNADPUBJDXKJ-HNNXBMFYSA-N	305.393	3.606	0	50	DHAA	
CCc1oc(C(=O)N2CCCC[C@@H]2C2CCOCC2)cc1C	2325810703	YNKRURZMWXDCLR-OAHLLOKOSA-N	305.418	3.572	0	50	DHAA	
COc1cccc([C@H]2C[C@@H](c3ccccc3C)n3ncnc3N2)c1	222950	FLSMAAUFWJLGJS-MSOLQXFVSA-N	320.396	3.741	0	50	DHAA	
CC1=NC(Nc2nc(C)c3cc(C)c(C)cc3n2)=NC(C)(C)C1	297759	CYLKFIQRDOVRIO-UHFFFAOYSA-N	309.417	3.966	0	50	DHAA	
O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccccc1	563051	QAEZXLVHZIUBRX-UHFFFAOYSA-N	301.289	3.506	0	50	DHAA	
COc1ccc(CN2CCN(c3ccccc3)CC2)cc1Cl	1300515	KDIJAAMLAUJIII-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
COC(=O)/C=C/c1sc2nc(C)cc(C)c2c1-n1cccc1	1391995	HIALHTRMSVMEMZ-VOTSOKGWSA-N	312.394	3.890	0	50	DHAA	
CC(C)(C)SCCNS(=O)(=O)c1ccc2ccccc2c1	2866481	CPQSIBCYTIFQNM-UHFFFAOYSA-N	323.483	3.650	0	50	DHAA	
CC[C@@H](C)N1C(=O)S/C(=C/c2ccc(OC)cc2OC)C1=O	4472143	NFQOOGDNPKFHON-WWNSAXIVSA-N	321.398	3.539	0	50	DHAA	
COc1cc(C(C)=O)ccc1OCCCCN1CCC(C)CC1	4869295	BSWOPQCWOHEUNZ-UHFFFAOYSA-N	319.445	3.789	0	50	DHAA	
O=C(CSc1ncccn1)Nc1cc(Cl)ccc1Cl	6283710	DCVCPZIQRKUWTI-UHFFFAOYSA-N	314.197	3.514	0	50	DHAA	
O=C(Nc1ccc(F)cc1)C1CCN(Cc2ccccc2)CC1	9062788	YCUVGTZSPPRPQR-UHFFFAOYSA-N	312.388	3.676	0	50	DHAA	
Cc1ccc(C)c(OCC(=O)Nc2nnc(C(C)C)s2)c1C	9088485	DOWZIUXLEXJHNI-UHFFFAOYSA-N	319.430	3.604	0	50	DHAA	
CCOCCOc1ccccc1NC(=O)Nc1ccccc1	10506416	FOAYZBZGDFQHJF-UHFFFAOYSA-N	300.358	3.746	0	50	DHAA	
Cc1nc(CNC(=O)c2ccc3oc(C(C)C)nc3c2)cs1	12387492	GHQZZPWJUZZTDE-UHFFFAOYSA-N	315.398	3.646	0	50	DHAA	
Fc1cc(Cl)ccc1-c1ccc(CNCCc2c[nH]cn2)o1	55167331	KDLOZMYIPCYDPL-UHFFFAOYSA-N	319.767	3.795	0	50	DHAA	
C[C@@H](Sc1ccccn1)c1nc(C2CC2)nn1-c1ccccn1	65381918	QCYOLSLUZFMYPL-GFCCVEGCSA-N	323.425	3.788	0	50	DHAA	
CCc1cnc(C)nc1N1CCO[C@H](c2ccc(Cl)cc2)C1	71422279	MNTLDVWBISBXHN-INIZCTEOSA-N	317.820	3.579	0	50	DHAA	
CCCc1nc(C(=O)N2CCCC[C@@H]2c2cc(C)on2)cs1	91915050	MBOVTUGPCJIGEI-CQSZACIVSA-N	319.430	3.759	0	50	DHAA	
CCOc1ccc(Cl)cc1-c1ncccc1C(=O)N(C)C	97711576	NQWDZWYMTFRNLU-UHFFFAOYSA-N	304.777	3.503	0	50	DHAA	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C[C@@H]1OC[C@H](CN2CCCCC2)O1	100291477	IUQYLYYXKZJRJM-KFGODFMUSA-N	307.478	3.676	0	50	DHAA	
O=C(O)c1cccc(Nc2nccc(Nc3ccccc3)n2)c1	170621806	YGVOGHOCIWZPFG-UHFFFAOYSA-N	306.325	3.662	0	50	DHAA	
CCCc1cc(Nc2cccc([C@H](C)OC)c2)n2ncnc2n1	171070514	CKMUCLQPLGQZFM-LBPRGKRZSA-N	311.389	3.528	0	50	DHAA	
Cc1cc(Cl)c(NC(=O)N2CC[C@H](C)[C@H]2CO)cc1Cl	190122780	GAHZSKKHUUNCRE-ISVAXAHUSA-N	317.216	3.536	0	50	DHAA	
Cc1n[nH]c(C)c1CCN(C)Cc1ccc([C@H]2CCCCO2)o1	215181481	BLALFQKWWRWGGB-QGZVFWFLSA-N	317.433	3.536	0	50	DHAA	
CCCN(C(=O)c1oc(CC)nc1C)C1Cc2ccccc2C1	216244937	WEWLOQCYWFXKIX-UHFFFAOYSA-N	312.413	3.565	0	50	DHAA	
Cc1nc(=O)c(Cl)c(-c2cccc([C@H](C)N3CCCC3)c2)[nH]1	216494052	FREKTVHZHRQLPL-NSHDSACASA-N	317.820	3.556	0	50	DHAA	
Brc1ccc2c(c1)C1(CCC1)CN2c1ncccn1	225492852	JKRJAWPSKNQWOP-UHFFFAOYSA-N	316.202	3.813	0	50	DHAA	
C[C@H](NC(=O)[C@@H]1C[C@H]1c1ccncc1)c1ccccc1Cl	248260959	QLVRHFHMCDPTRS-TUKIKUTGSA-N	300.789	3.716	0	50	DHAA	
Cc1sc(Br)nc1C(=O)OC[C@H]1CC=CCC1	328596150	VCPMYGIMUBFIEA-VIFPVBQESA-N	316.220	3.727	0	50	DHAA	
Cc1nc(CCNCc2cnc(C3CCCC3)s2)c(C)o1	329011616	AONVKHHEVJHVDB-UHFFFAOYSA-N	305.447	3.738	0	50	DHAA	
O=C(c1cccc(-c2cc(C(F)(F)F)ccn2)c1)N1CCC1	426573310	SHOFIZDQGNBRKB-UHFFFAOYSA-N	306.287	3.613	0	50	DHAA	
COCCC[C@@H]1CCCCN1Cc1cc2ccccc2nc1O	952870044	QQDVRWFPTSIPGO-KRWDZBQOSA-N	314.429	3.722	0	50	DHAA	
CSc1ccccc1NC(=O)N(C)CC[C@H]1CCCCO1	952968880	DXWNDXFGYYSJTP-CYBMUJFWSA-N	308.447	3.831	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)C(=O)c3ccccc3Cl)C[C@H]2C1	1529146517	ZZDSJGTWXRMVCK-NMWPEEMBSA-N	320.864	3.531	0	50	DHAA	
CCCC[C@H]1CN(C(=O)c2cc(C)nc(C)c2)C[C@@H](C(C)C)O1	1615734940	IKOXUTQXMPMZAE-ROUUACIJSA-N	318.461	3.754	0	50	DHAA	
COc1ccnc(COC(=O)C[C@@H]2CC[C@@H](C)[C@@H](C)C2)c1OC	1875332925	RCDYLARENSTRKL-HZSPNIEDSA-N	321.417	3.604	0	50	DHAA	
Cc1ccnc(SCC(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)n1	2325726865	GOLHXJJOULAQKM-NWANDNLSSA-N	322.474	3.881	0	50	DHAA	
Cc1ccc2oc(N3CCC(c4ccccc4CN)CC3)nc2c1	2325857485	DDBOJZRZDOUNGL-UHFFFAOYSA-N	321.424	3.979	0	50	DHAA	
COc1cc(C=O)cc(OC)c1OCc1ccccc1Cl	88820	RFNOWRPMFHBRQI-UHFFFAOYSA-N	306.745	3.749	0	50	DHAA	
CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@@H](C(=O)N1CCCCC1)C2	301930	OSMRSCRRFQBSNS-LSDHHAIUSA-N	319.445	3.616	0	50	DHAA	biogenic
CCOC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2	433751	ISNKOUPAXKMMLQ-UHFFFAOYSA-N	311.403	3.761	0	50	DHAA	
COc1ccc(-c2nc(-c3ccc(F)cc3)no2)cc1OC	443328	GGZXSSJLSIERCK-UHFFFAOYSA-N	300.289	3.560	0	50	DHAA	
CC[C@@H]1C(C)=[N+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21	3151809	OMLHKAHMGDKJFE-LLVKDONJSA-N	320.356	3.612	0	50	DHAA	
Cn1c(COc2ccc(Cl)cc2Cl)[n+](C)c2ccccc21	3878715	BZHSTRQZAAZSCI-UHFFFAOYSA-N	322.215	3.889	0	50	DHAA	
CCCCOc1cccc(NC(=O)O[C@H]2CN3CCC2CC3)c1	4566627	JJUAGJJYEPVXBC-KRWDZBQOSA-N	318.417	3.508	0	50	DHAA	
C[C@@H]1C[C@](OC(=O)c2ccco2)(c2ccccc2)[C@H](C)CN1C	4776406	HGXBXQXWBLWWHO-SPYBWZPUSA-N	313.397	3.692	0	50	DHAA	
Cc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1C	10312367	IICDTAUEPIGBPJ-UHFFFAOYSA-N	307.382	3.532	0	50	DHAA	
O=C(NCCCN1CCCC1)c1ccc(-c2ccccc2)cc1	10450025	OTNPKEFQSSYXPC-UHFFFAOYSA-N	308.425	3.569	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)N[C@H](C)c1cccnc1	13331948	VNTOHBGSVCDMTK-SNVBAGLBSA-N	305.765	3.626	0	50	DHAA	
Cc1sc(NC(=O)[C@H]2CCCO2)nc1-c1ccc(Cl)cc1	16603577	ZTLXDIXVSUCBAP-GFCCVEGCSA-N	322.817	3.889	0	50	DHAA	
Cc1nnc(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)s1	17967646	YXVLFVQGYDXWKE-ZDELEMRZSA-N	305.447	3.782	0	50	DHAA	
CNCCOc1ccc(C)cc1-c1cccc(-c2cc[nH]n2)c1	19800528	HNQUMVQBJJBUMI-UHFFFAOYSA-N	307.397	3.650	0	50	DHAA	
Cc1[nH]c(-c2ccccc2)nc1C(=O)N[C@H](C)c1ccccc1	20600331	VTEBIFHOKBBDRJ-CYBMUJFWSA-N	305.381	3.876	0	50	DHAA	
CC(C)(C)OC(=O)n1nc(Br)c2cc(F)ccc21	44136748	UNNULYRTIBIRPK-UHFFFAOYSA-N	315.142	3.721	0	50	DHAA	in-vitro
O=C1CC[C@]2(CCCO2)CCN1Cc1ccc2ccccc2c1	72158802	LKAWXMFZFQJXHC-HXUWFJFHSA-N	309.409	3.902	0	50	DHAA	
O=C(O)c1cc(Cl)ccc1OC[C@@H]1CCCN2CCCC[C@H]12	72165869	DVOCCJMIJKGRJH-SWLSCSKDSA-N	323.820	3.682	0	50	DHAA	
Cc1ccc(CN2CCC([C@H](O)CC(C)C)CC2)c(F)c1F	77555706	LPHZTSQFMHSRJY-MRXNPFEDSA-N	311.416	3.892	0	50	DHAA	
Cc1nc(NCCCSCc2ccco2)c2c(C)noc2n1	95390152	VLDDJDSQIJIZCY-UHFFFAOYSA-N	318.402	3.563	0	50	DHAA	
O=C(CCc1nc2ccccc2[nH]1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@H](C3)C2	102403118	LTRKDAVGNFGHDR-SYMSYNOKSA-N	323.440	3.533	0	50	DHAA	
CC(C)c1noc([C@@H](C)N2CCc3c([nH]c4ccccc34)C2)n1	126619929	KCKBPXYRJKQZLB-GFCCVEGCSA-N	310.401	3.794	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H]1CCCN1C(=O)c1ccccc1Cl	156932191	JWRCHBJVAXVGFH-CQSZACIVSA-N	303.793	3.657	0	50	DHAA	
Cc1nc(CC2CC2)sc1C(=O)N1CCCc2ccccc21	188183031	JMHRAKVDLMIIPL-UHFFFAOYSA-N	312.438	3.997	0	50	DHAA	
C[C@H](N)[C@@H]1CCCN(C(=O)c2ccccc2-c2ccccc2)C1	237498054	NCZUIKOAHMTTGZ-DOTOQJQBSA-N	308.425	3.553	0	50	DHAA	
Nc1nc(-c2ccccc2)c2c(-c3ccccc3)nc(=S)[nH]n12	253495668	NALWAISVBPJJHU-UHFFFAOYSA-N	319.393	3.703	0	50	DHAA	
C[C@H](NC(=O)Nc1ccc2c3c(cccc13)CC2)c1cnn(C)c1	266404135	RMCISUPMTZHWKV-LBPRGKRZSA-N	320.396	3.555	0	50	DHAA	
Cc1nnc(CN(Cc2ccccn2)C2CCCCC2)s1	299790518	CKQLHHRAUPRUAS-UHFFFAOYSA-N	302.447	3.576	0	50	DHAA	
Fc1cc(-c2ccc(N3CCCC3)nn2)cc(C(F)(F)F)c1	534636586	KTVNVYIOXHPICD-UHFFFAOYSA-N	311.282	3.902	0	50	DHAA	
Cc1ccc(CN(C)C(=O)NCc2ccc3c(c2)CCCC3)o1	584897324	WJBNOPGQJIGZRM-UHFFFAOYSA-N	312.413	3.808	0	50	DHAA	
Cc1nocc1NC(=O)N1CCC(CCc2ccccc2)CC1	888751267	BESLYPQBDGMLEM-UHFFFAOYSA-N	313.401	3.860	0	50	DHAA	
Cn1cc(COc2cccc(-c3cnc4ccccc4n3)c2)cn1	1775982996	GEXVJQKPUPTHKW-UHFFFAOYSA-N	316.364	3.609	0	50	DHAA	
CCOc1cc(-c2nccn2[C@H]2COc3ccccc32)ccc1O	1857737356	JCZCLKLHDUBJOV-HNNXBMFYSA-N	322.364	3.636	0	50	DHAA	
Clc1ccc2ccc(N3CC(n4ccnc4)C3)nc2c1Cl	2325855175	KZCQDKSTBYPFFJ-UHFFFAOYSA-N	319.195	3.799	0	50	DHAA	
CCOc1ccccc1OC(=O)COc1ccc(C)cc1C	148532	QPUKKOVMDFZCJA-UHFFFAOYSA-N	300.354	3.687	0	50	DHAA	
CCCn1c([C@@H](Cc2ccccc2)NC(C)=O)nc2ccccc21	201113	PWPDIWOEPXGOLW-GOSISDBHSA-N	321.424	3.866	0	50	DHAA	
CCOC(=O)[C@@H]1CCCN(Cc2ccc(Cl)c(Cl)c2)C1	240217	DBEBOPPCSHAHAM-GFCCVEGCSA-N	316.228	3.769	0	50	DHAA	
Cc1cc(C)cc(C[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)c1	277710	MGKSWKXEDSRJQU-HNNXBMFYSA-N	311.356	3.565	0	50	DHAA	
COc1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1	289961	LGPXXAQJPBXNBJ-UHFFFAOYSA-N	300.745	3.989	0	50	DHAA	
CCCc1ccc(OCC(=O)c2ccc(O)c(C)c2O)cc1	314904	UTWJMUPFYHYKQT-UHFFFAOYSA-N	300.354	3.620	0	50	DHAA	
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1	462854	RHEPCAFTDWLGCC-UHFFFAOYSA-N	317.414	3.770	0	50	DHAA	
COc1ccccc1CNC(=O)/C=C/c1ccc(Cl)cc1	472868	LWPBHFCIODMSQW-DHZHZOJOSA-N	301.773	3.678	0	50	DHAA	
COc1ccc(OCCCC(=O)N[C@H](C)c2ccccc2)cc1	1778216	SURFBHJSULCRFD-OAHLLOKOSA-N	313.397	3.732	0	50	DHAA	
COc1ccc(OCCCCOc2ccc(OC)cc2)cc1	2880620	OPEIBGWSMLJQDI-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
COc1ccc(/C=C/c2ccc3ccccc3[n+]2[O-])c(OC)c1	4481496	HESLVSKHEDWHSH-DHZHZOJOSA-N	307.349	3.661	0	50	DHAA	
COCCOc1ccc(Cl)cc1NC(=O)c1ccccc1	4821039	USMVGSZAQMGAEC-UHFFFAOYSA-N	305.761	3.618	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1	6214988	JHTNPKGIKUUGIQ-UHFFFAOYSA-N	324.714	3.829	0	50	DHAA	
Cc1cc(N(C)C)n2nc(C)c(-c3ccccc3Cl)c2n1	6760259	CBKYFPHXWVFQCG-UHFFFAOYSA-N	300.793	3.733	0	50	DHAA	
C[C@@H]1CCCN(C(=O)c2cc(Br)ccc2Cl)C1	13331840	OLAJGQOGYKVWRL-SECBINFHSA-N	316.626	3.975	0	50	DHAA	
CCCn1c([C@H]2CC(=O)N(Cc3ccco3)C2)nc2ccccc21	16577245	XSAZCGREMNGRHB-AWEZNQCLSA-N	323.396	3.555	0	50	DHAA	
O=C1C[C@@H](c2cccc3c2oc2ccccc23)c2c[nH]nc2N1	65404410	SINMBXKBGGHUPR-ZDUSSCGKSA-N	303.321	3.783	0	50	DHAA	
COCc1nn2c(-c3cccnc3)ccnc2c1-c1ccccc1	67631217	VPKVZXZAGZIDLF-UHFFFAOYSA-N	316.364	3.605	0	50	DHAA	
Cn1ccnc1[C@H](NC(=O)Nc1cccc2c1CCCC2)C1CC1	95508044	IAYOGQKSNXXBAR-QGZVFWFLSA-N	324.428	3.572	0	50	DHAA	
Cc1nnc([C@H](C)Nc2cnn(-c3cccc(Cl)c3)c2C)o1	126777646	KXHOHOCOJJXKQE-VIFPVBQESA-N	317.780	3.699	0	50	DHAA	
Cc1cc(NC(=O)c2ccc(-c3ccccc3Cl)o2)nn1C	133269830	MMBCDLRGHPBBDF-UHFFFAOYSA-N	315.760	3.894	0	50	DHAA	
Oc1cccc(CN2CCn3cccc3[C@H]2c2ccccc2)c1	158692649	VFTXZTDLGWZPRD-HXUWFJFHSA-N	304.393	3.799	0	50	DHAA	
Cc1ccc(-c2noc(CCc3c(C)noc3Cl)n2)cc1	172055659	MNTPWVOXAHNCHN-UHFFFAOYSA-N	303.749	3.780	0	50	DHAA	
Cc1ccnc(NC(=O)N2CCC(OCC3CCCC3)CC2)c1	184097323	ABPUMHZDQVNQRU-UHFFFAOYSA-N	317.433	3.593	0	50	DHAA	
CCCn1c(C(=O)N[C@@H](C)c2cn(C)nc2C)cc2ccccc21	190999349	AGTPOQVDJPMMEI-ZDUSSCGKSA-N	324.428	3.584	0	50	DHAA	
O=[S@](CCCc1cn[nH]c1)Cc1c(Cl)cccc1Cl	194544678	ZNHNBEOLZAOWJV-LJQANCHMSA-N	317.241	3.598	0	50	DHAA	
C[C@H](C(=O)N1CCC[C@H]1c1ccccc1)[C@@H](N)c1ccccc1	221865784	AGSKPWPTCXZGGR-ZYSHUDEJSA-N	308.425	3.686	0	50	DHAA	
Cc1ccc(NC(=O)[C@H](C)N2CC[C@@H]3CCCC[C@H]3C2)cc1	241383096	MSNKOFCRZPUSKV-ULQDDVLXSA-N	300.446	3.834	0	50	DHAA	
CCc1nnc(CN[C@@H]2CC(C)(C)CCc3ccccc32)n1C	242389674	ZZLXOCLANUWHDB-MRXNPFEDSA-N	312.461	3.571	0	50	DHAA	
Cc1nnsc1CN1CCC[C@@H]1c1nc2ccccc2s1	244742089	OBTVXIIWQABYNZ-GFCCVEGCSA-N	316.455	3.793	0	50	DHAA	
COc1ccccc1-c1noc([C@@H](C)N2[C@@H](C)CC[C@H]2C)n1	248876851	CMZACAIKCXPTHJ-FRRDWIJNSA-N	301.390	3.679	0	50	DHAA	
C[C@H](C(=O)NCc1nc(-c2ccccc2F)cs1)C1CC1	279074757	RYALOSFTOYLFLN-JTQLQIEISA-N	304.390	3.612	0	50	DHAA	
C[C@@H](c1ccc(C(F)(F)F)cc1)N(C)C(=O)COCC1CC1	298513188	MTTVODAFOBOHQJ-NSHDSACASA-N	315.335	3.651	0	50	DHAA	
Cc1cc([C@@H]2CCCN(C(=O)[C@@H]3C[C@H]3C3CCCCC3)C2)n[nH]1	299753979	CSBFEQSMTYBOKA-IXDOHACOSA-N	315.461	3.641	0	50	DHAA	
O=C(NCc1ncc(-c2cccs2)[nH]1)c1cc2ccccc2o1	348004742	KDXSODHMMHNVTG-UHFFFAOYSA-N	323.377	3.814	0	50	DHAA	
O=C(N[C@@H]1CCCCC12CCCC2)c1cc(-n2cccn2)ccn1	360567745	HDIKYVKFXOCYLT-QGZVFWFLSA-N	324.428	3.500	0	50	DHAA	
CC(C)N(Cc1cccc(Cl)c1)C(=O)C[C@@H]1CC[C@H](N)C1	379032732	FIMABEPREFPHLO-CJNGLKHVSA-N	308.853	3.595	0	50	DHAA	
COc1ccccc1[C@@H]1C[C@H]1C(=O)NC[C@H]1CCc2ccccc21	412102706	XPVYMAYIDBEEEL-AYOQOUSVSA-N	321.420	3.645	0	50	DHAA	
O=C(N[C@H](c1cccc(Cl)c1)C1CCCC1)c1cc[nH]n1	434328009	XJEHXLLBZHZSFK-HNNXBMFYSA-N	303.793	3.724	0	50	DHAA	
CC(C)CCN1CC[C@H](N(C)[C@H](C)c2nccs2)CCC1=O	821114402	VVIJWQPZMLTWAV-HUUCEWRRSA-N	323.506	3.563	0	50	DHAA	
CC(C)c1nc(CN[C@H](C)CCc2c[nH]c3ccccc23)no1	821864789	NPQVEBKUPCXDAB-CYBMUJFWSA-N	312.417	3.785	0	50	DHAA	
CC(C)n1ncc(C(=O)N2CCCOc3ccccc32)c1Cl	875534175	XNVQMSBXYFVTJM-UHFFFAOYSA-N	319.792	3.547	0	50	DHAA	
COc1ccc2c(c1Cl)[C@@H](NC[C@H]1C[C@@H](N(C)C)C1)CCC2	903196457	OSAIMHVZFIUYBF-CFVMTHIKSA-N	322.880	3.656	0	50	DHAA	
O=C(c1cccc(-c2cccc3[nH]ncc23)c1)N1CCCCC1	1240314553	NJLKEYDEKVQDNP-UHFFFAOYSA-N	305.381	3.856	0	50	DHAA	
CCc1nccn1C[C@H](C)NCC1(c2ccc(Cl)cc2)CC1	1506395087	BVRZQOZDQABCPJ-AWEZNQCLSA-N	317.864	3.809	0	50	DHAA	
Cc1ccncc1[C@@H]1CCN(Cc2cc(-c3ccccc3)n[nH]2)C1	2325751663	KDZHHTPUNUVTRA-QGZVFWFLSA-N	318.424	3.770	0	50	DHAA	
Cc1[nH]ccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1	2325782234	HCQRFZHOKSYPAD-UHFFFAOYSA-N	318.804	3.660	0	50	DHAA	
O=C1c2cccc3cccc(c23)C(=O)N1c1ccc(F)cc1F	75619	UWEQMXLKGLHSRT-UHFFFAOYSA-N	309.271	3.919	0	50	DHAA	
CC1(C)C(=O)C2(CCCCC2)C(=O)O[C@H]1c1ccccc1F	91906	NHDZMXWTCNFYCM-AWEZNQCLSA-N	304.361	3.969	0	50	DHAA	
COc1cccc(OCCn2cc(C(C)=O)c3ccccc32)c1	614798	ANAUFBRTKUSBRQ-UHFFFAOYSA-N	309.365	3.932	0	50	DHAA	
O=C(O)c1cc(-c2ccccc2)nn1-c1ccc(F)cc1F	732364	ZIAAIZJXWLHTJX-UHFFFAOYSA-N	300.264	3.516	0	50	DHAA	
COc1ccc([C@H](C)NC(=O)c2csc(C)c2)cc1OC	1054775	ODSYWVXWOKWNHA-NSHDSACASA-N	305.399	3.565	0	50	DHAA	
Cc1ccc(NC(=O)CSCc2ccc(C(=O)O)cc2)cc1	2887383	PBGBVUUOWMBHDA-UHFFFAOYSA-N	315.394	3.565	0	50	DHAA	
CCCN(CCC)C[C@H](O)COc1ccc(C(C)C)c(C)c1	2988615	BNJDJHFZGPHHNE-KRWDZBQOSA-N	307.478	3.980	0	50	DHAA	
COc1cc(/C=C2\Oc3ccccc3[C@@H]2O)cc(Cl)c1OC	4833159	FHJUQYSTCYICHA-VCHSTOLQSA-N	318.756	3.824	0	50	DHAA	
NC(=O)c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1	5041921	SPDFENOCODYNPD-UHFFFAOYSA-N	324.167	3.736	0	50	DHAA	
COc1ccc2c(c1)c1c3n2CCN(C2CCCCC2)C3=NCC1	6710512	GLGVXUZRAPAKTI-UHFFFAOYSA-N	323.440	3.601	0	50	DHAA	
COc1ccc(OC)c([C@@H](C)NC(=O)Nc2ccccc2)c1	6731997	SLTQXWMJXJLGRE-GFCCVEGCSA-N	300.358	3.587	0	50	DHAA	
O=C(Nc1ccccc1OC[C@H]1CCCO1)NC1CCCCC1	10155972	XBKATECWVHZMRL-OAHLLOKOSA-N	318.417	3.699	0	50	DHAA	
CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(C)c(C)c1	11903299	PMUQZVRIUDKVIW-OAHLLOKOSA-N	315.442	3.911	0	50	DHAA	
CC(=O)c1cccc(NC(=O)c2cnc3ccc(F)cc3c2O)c1	12380255	MHBNNJQOARPWKR-UHFFFAOYSA-N	324.311	3.534	0	50	DHAA	
CC[C@@H](NC(=O)c1cc(C)on1)C12CC3CC(CC(C3)C1)C2	13331219	QFWYRPCYSLGPNM-JKJYUFNASA-N	302.418	3.708	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(-n3cccc3)cc2)cc1	17302551	QKHHOXPHPGOAOO-UHFFFAOYSA-N	319.364	3.688	0	50	DHAA	
Cc1ccccc1Oc1ncccc1CNCc1ccccn1	55309599	XIGDUJBADMODHS-UHFFFAOYSA-N	305.381	3.867	0	50	DHAA	
CN(C[C@H]1CCN(c2ccccc2)C1)C(=O)C1CCCCC1	77376605	UNCFIZYIAGBASR-MRXNPFEDSA-N	300.446	3.552	0	50	DHAA	
COc1cccc(-c2cc(CNc3cc(C4CC4)ncn3)on2)c1	95383175	TUPMIOGREZXOSK-UHFFFAOYSA-N	322.368	3.630	0	50	DHAA	
CC(C)Oc1ccc(C[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1	101322071	ZBMZDPIDKIKRMM-INIZCTEOSA-N	323.392	3.596	0	50	DHAA	
CC(C)c1ccc(NC(=O)N(CC2CCC2)[C@H](C)CO)cc1	170619518	RFYAYCXLYWLTPH-CQSZACIVSA-N	304.434	3.825	0	50	DHAA	
CC(C)c1nc(NC(=O)c2cn(C(C)C)c3ccccc23)n[nH]1	170625097	YSBIECAKZGVEPI-UHFFFAOYSA-N	311.389	3.716	0	50	DHAA	
C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)N1CCC(OCC2CC2)CC1	170652246	HUBYIENWHRNAPS-YOEHRIQHSA-N	322.493	3.802	0	50	DHAA	
CCN(C(=O)c1cc(C)cc(Br)c1)c1ccncc1	185604701	PSCCPXBQAQRVRY-UHFFFAOYSA-N	319.202	3.819	0	50	DHAA	
O=C(NCCC[C@H]1CCOC1)C1(c2ccc(Cl)cc2)CCC1	223143052	WFPVIUZSZTWNAN-AWEZNQCLSA-N	321.848	3.695	0	50	DHAA	
C[C@H](c1ccc(F)cc1F)N1CC[C@@H](Oc2ccccn2)C1	229891002	VBQICRSCMJRHQC-TZMCWYRMSA-N	304.340	3.574	0	50	DHAA	
CC(C)(C)c1ncc(NC(=O)c2cc3ccccc3cc2N)cn1	236745509	MLZXKZOBMBLKHE-UHFFFAOYSA-N	320.396	3.762	0	50	DHAA	
CC[C@@H]1CCCN(C[C@H]2CO[C@@H](c3ccc(Cl)cc3)O2)C1	240333444	FDFYOMATIOQVAJ-XOKHGSTOSA-N	309.837	3.876	0	50	DHAA	
Cc1cc(F)ccc1NS(=O)(=O)Cc1ccccc1Cl	252510442	ZKYWTSBCMWPCQJ-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)c1c2c(nc3ccccc13)CCC2	606205222	SFTBWLQRUWZJGU-ZJNRKIDTSA-N	306.409	3.642	0	50	DHAA	
CC(C)(C)c1nc(COc2ccc([C@@H]3CCC(=O)N3)cc2)co1	902788291	RMWLMVMGVOHUEU-HNNXBMFYSA-N	314.385	3.502	0	50	DHAA	
CC(C)(C)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2F)no1	952880610	CHILYCUGLMXUMY-ZDUSSCGKSA-N	317.364	3.585	0	50	DHAA	
Cc1cccc(N2CCC(N[C@@H](C)Cc3cccnc3)CC2)c1C	1506414624	HCDJXSIQYVXLFD-KRWDZBQOSA-N	323.484	3.888	0	50	DHAA	
c1cc(OC[C@@H]2CCOC2)cc(-c2cnc3ccccc3n2)c1	1772805382	MPGUONKLOMPYHU-CQSZACIVSA-N	306.365	3.712	0	50	DHAA	
O=C(O)/C=C/c1ccc2oc(-c3ccccc3)c(CC(=O)O)c2c1	1848443487	VZXBEHDGCMCXDN-VQHVLOKHSA-N	322.316	3.825	0	50	DHAA	
CCC[C@H](CCO)CNC(=O)c1c(Cl)ccc2ccoc12	2325771194	BNOTXQOOURYUEX-LLVKDONJSA-N	309.793	3.615	0	50	DHAA	
C[C@@H](Cc1coc2ccccc12)N[C@@H]1CCC[C@H](C(=O)O)C1	2325774540	ZQSDYTCKQALTOF-KCQAQPDRSA-N	301.386	3.597	0	50	DHAA	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)OCCCCn2ccnc2)o1	2325779410	ALKBBDOOMQWKNO-WQELODFKSA-N	314.385	3.636	0	50	DHAA	
Cc1ncn(-c2ccc(CN3Cc4ccc(O)cc4C3)cc2)c1C	2325858474	OXCXCBDWWAUORM-UHFFFAOYSA-N	319.408	3.711	0	50	DHAA	
CC(=O)c1c(C)nc2n(Cc3ccccc3)c3ccccc3n12	255136	KLKOIOYRDCLXOQ-UHFFFAOYSA-N	303.365	3.848	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2nc3ccccc3s2)c1	288347	IVBUOKQFCHNHRN-UHFFFAOYSA-N	314.366	3.566	0	50	DHAA	
COc1ccc(-c2cn3ccccc3[n+]2-c2ccccc2)cc1	390361	QKCNKCDWSCWXDQ-UHFFFAOYSA-N	301.369	3.892	0	50	DHAA	
c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1	458807	LZDXZPOBLINBEO-UHFFFAOYSA-N	308.366	3.905	0	50	DHAA	aggregator
CCCC[C@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	1848685	STMIIPIFODONDC-AWEZNQCLSA-N	314.216	3.663	0	50	DHAA	biogenic,in-vitro
CCCCC(=O)Nc1ccc(NC(=O)CCCC)c(OC)c1	2818776	ZYTAEBXLSAEAPK-UHFFFAOYSA-N	306.406	3.953	0	50	DHAA	
COc1cc(C=O)ccc1OCCOc1cc(C)ccc1Cl	2985166	BDHBTFZHYKXCKB-UHFFFAOYSA-N	320.772	3.927	0	50	DHAA	
COc1ccc(NC(=O)c2cccc(C)c2OC)cc1Cl	4869394	YTNNWKTUXMHNKF-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
Cc1ccc(Oc2ncccc2CNCc2ccc(C)o2)cn1	12304548	JISAYJBMCIJWBO-UHFFFAOYSA-N	309.369	3.769	0	50	DHAA	
CN(Cc1ccc(Br)cc1)C[C@@H](O)c1ccccc1	19609104	ZDBSNVWWJUNUKN-MRXNPFEDSA-N	320.230	3.615	0	50	DHAA	
Cc1ccc(-c2nc([C@H]3CC(=O)N(CC(C)C)C3)[nH]c2C)cc1	23153624	FDPUNOUGWMYGQB-INIZCTEOSA-N	311.429	3.665	0	50	DHAA	
CN(Cc1ccccc1C(F)(F)F)C(=O)c1cc(Cl)c[nH]1	43117135	FMLDVRRFSVFCDN-UHFFFAOYSA-N	316.710	3.959	0	50	DHAA	
C[C@H]1Cc2ccccc2N1C(=O)c1ccc(Cn2ccnc2)cc1	44913169	YEXCJNOWQQUQOZ-HNNXBMFYSA-N	317.392	3.523	0	50	DHAA	
Cc1ccc(-c2ccnc(N[C@@H](C)Cc3cccnc3)n2)c(C)n1	71712286	VRMTXDYWOIKYQI-AWEZNQCLSA-N	319.412	3.594	0	50	DHAA	
CC(=O)NCCn1ccnc1-c1cccc(-c2ccccc2C)c1	71775657	QUBALBSUZUVCFR-UHFFFAOYSA-N	319.408	3.662	0	50	DHAA	
CC[C@H](CNc1cc(-c2ccccc2)nc2ccnn12)N(C)CC	72138878	ZRZVMMYKQZBBFA-MRXNPFEDSA-N	323.444	3.539	0	50	DHAA	
Cc1nc([C@@H](C)N(C)Cc2noc(C3CCCC3)n2)c(C)s1	77391074	BTRMZIMWWICJGH-SNVBAGLBSA-N	320.462	3.994	0	50	DHAA	
Cc1ccc(CC(=O)Nc2cc(Cl)ccc2N(C)C)cc1	104911283	VWTWGIXOVOKBEA-UHFFFAOYSA-N	302.805	3.896	0	50	DHAA	
O=C(c1cccc(Oc2cnccn2)c1)N1CCC[C@H]1C1CCC1	135449096	FSVRQWHDHWJBOE-KRWDZBQOSA-N	323.396	3.674	0	50	DHAA	
C[C@H](Nc1ccc(NC(=O)c2cccs2)cc1)c1cnccn1	184995745	BTGVOLNQDNMGEF-LBPRGKRZSA-N	324.409	3.964	0	50	DHAA	
Cc1cccc2c1N(C(=O)c1sc(CC3CC3)nc1C)CC2	188589884	RKGSQZUXUVEQJR-UHFFFAOYSA-N	312.438	3.915	0	50	DHAA	
CC1(C)CCCC[C@H]1C(=O)NCc1nc(C(F)(F)F)cs1	194177810	BPDSWHBJSXUBMF-VIFPVBQESA-N	320.380	3.995	0	50	DHAA	
C[C@@H](C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1)C1CC1	252506621	WBRYYCLJDMNSJQ-LLVKDONJSA-N	313.426	3.603	0	50	DHAA	
CC(C)(C)[C@@H]1CN(C(=O)c2ccc(C(N)=O)cc2)c2ccccc21	278225684	UVFFCDHVPBTJAX-MRXNPFEDSA-N	322.408	3.576	0	50	DHAA	
O=C(N[C@H]1CCCCC12CCCC2)c1cc(-n2cccn2)ccn1	360567742	HDIKYVKFXOCYLT-KRWDZBQOSA-N	324.428	3.500	0	50	DHAA	
CC(C)CCC[C@H](C)OC(=O)[C@@H]1[C@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904245	MKDSKFCTRNBGLV-VTWRMFPLSA-N	310.434	3.722	0	50	DHAA	
CC(C)c1nsc(NCc2cccc(-c3cnco3)c2)n1	871073845	YWAQOSBKHSZYPW-UHFFFAOYSA-N	300.387	3.929	0	50	DHAA	
CCc1nc(C)c([C@H](C)N(C)Cc2ccnc(Cl)n2)s1	1616037443	BPKFLWCOYXAHFP-JTQLQIEISA-N	310.854	3.650	0	50	DHAA	
Brc1cccc2cc(I)[nH]c12	1848350258	HSIFRLVGQZXPPU-UHFFFAOYSA-N	321.943	3.535	0	50	DHAA	
CC(C)c1cccc(NC(=O)N2CCC[C@@H](C)[C@H]2CCN)c1	1875353791	GJQOZSBBPCDSIR-RHSMWYFYSA-N	303.450	3.791	0	50	DHAA	
Cc1ccc(-c2nc(CN(C)Cc3c[nH]nc3C)cs2)cc1	2325761148	NZLOOAULTYBNFV-UHFFFAOYSA-N	312.442	3.782	0	50	DHAA	
CC(C)COc1ccccc1CNC(=O)[C@@H]1C[C@H]2CCC[C@H]21	2325875347	OLVIUCMSSQVSNC-DJIMGWMZSA-N	301.430	3.774	0	50	DHAA	
CC(C)n1c([C@H](O)c2ccc(N(C)C)cc2)nc2ccccc21	79059	PFLZRXOGERDGRL-GOSISDBHSA-N	309.413	3.765	0	50	DHAA	
CC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1	213725	GIHVMAFRQAUUIB-UHFFFAOYSA-N	323.392	3.576	0	50	DHAA	
COc1cc2c(C)nc3c(cnn3-c3ccccc3)c2cc1OC	332948	WFJVPPJMIKWAIJ-UHFFFAOYSA-N	319.364	3.899	0	50	DHAA	
COc1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1	382095	IQRMABXJPXOMQS-UHFFFAOYSA-N	317.772	3.950	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccsc1C(=O)OC)c1ccccc1	473429	MNLUVYTTZIYEAX-GFCCVEGCSA-N	303.383	3.667	0	50	DHAA	
COc1cc(C=O)ccc1OCCCOc1cc(C)cc(C)c1	2985386	WWVKECDFFLRQGT-UHFFFAOYSA-N	314.381	3.972	0	50	DHAA	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2cccs2)cc1C	7309990	VHCZGUQQADXJOU-HNNXBMFYSA-N	321.467	3.891	0	50	DHAA	
CC(C)c1ccccc1OCC(=O)Nc1ccc(Cl)cn1	12383135	GPJOLPWUZLMCOJ-UHFFFAOYSA-N	304.777	3.876	0	50	DHAA	
Cc1cccc(CS(=O)(=O)N[C@@H](C)c2cc(C)ccc2C)c1	13648715	ZEHZDZBESWULCS-INIZCTEOSA-N	317.454	3.792	0	50	DHAA	
CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1	22462862	QAFJLAKQJMLPIB-UHFFFAOYSA-N	307.353	3.676	0	50	DHAA	
CC(=O)N1CCC(NC[C@H](c2ccccc2)C2CCCC2)CC1	65470748	BAVWOPSHFKIJFY-HXUWFJFHSA-N	314.473	3.561	0	50	DHAA	
Cc1[nH]c2ccccc2c1CN1CCN(c2ccccc2)CC1	71930743	MYHILFZGLLNMQS-UHFFFAOYSA-N	305.425	3.799	0	50	DHAA	
CC1(C)CCC(C)(C)c2cc(C(=O)N3CCC[C@H](O)C3)ccc21	170625549	OALKTZMBRVUAEE-HNNXBMFYSA-N	315.457	3.633	0	50	DHAA	
O=C(Nc1nnc(-c2ccsc2)s1)N1CCCC2(CC2)C1	184206409	GGJQFGRUMHGLGT-UHFFFAOYSA-N	320.443	3.675	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Nc2ncc(C(C)C)s2)cc1	192390458	GYVYGSBYKMJDPA-UHFFFAOYSA-N	318.402	3.869	0	50	DHAA	
C[C@H](Cc1cnccn1)NC(=O)c1ccccc1-c1ccccc1	219734694	RSLXHAMWNSMISA-OAHLLOKOSA-N	317.392	3.505	0	50	DHAA	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)Cn1ncc2ccccc21	230207938	NZEOHLZMZZTVKT-OIISXLGYSA-N	313.445	3.613	0	50	DHAA	
Cc1cccc(NC(=O)CNc2ccc(-n3cccn3)cc2C)c1	239882347	DBHYURYSQGZQKP-UHFFFAOYSA-N	320.396	3.540	0	50	DHAA	
CSCc1noc(CN2CC[C@@H](c3ccccc3Cl)C2)n1	244574838	CSDSQJHKIMGGMW-LLVKDONJSA-N	323.849	3.576	0	50	DHAA	
O=C(CCC(F)(F)F)N1CC[C@H](c2ccccc2Cl)C1	244899351	ZIFZVXPEBTYCIA-JTQLQIEISA-N	305.727	3.998	0	50	DHAA	
C[C@@H](CN1CCCC[C@@H]1C(=O)O)c1ccc(C(F)(F)F)cc1	263441735	WSHSISSKBSVSLU-SMDDNHRTSA-N	315.335	3.748	0	50	DHAA	
CC1=CCN(C(=O)Nc2c(C)cnn2Cc2cccc(C)c2)CC1	299765382	GCIHSZKBJDWCFD-UHFFFAOYSA-N	324.428	3.732	0	50	DHAA	
CC(C)CCC[C@H](C)OC(=O)[C@@H]1[C@@H](C)C[C@@]2(C)C[C@H]1C(=O)O2	584904246	MKDSKFCTRNBGLV-YPIIOCQESA-N	310.434	3.722	0	50	DHAA	
Oc1cc(C(F)(F)F)nc(SCCC(F)=C(F)F)n1	863304895	FXQHIKOQQVMLTE-UHFFFAOYSA-N	304.215	3.761	0	50	DHAA	
CCc1onc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1	899467409	ZPCTYWDBZOVORN-UHFFFAOYSA-N	307.415	3.643	0	50	DHAA	
CC1CC(CN(CCO)Cc2ccc(Cl)c(Cl)c2)C1	1473353395	WRWXCIMMLQURMF-UHFFFAOYSA-N	302.245	3.834	0	50	DHAA	
Cc1nnc(CN2CCCC[C@@H]2CCc2cccs2)s1	1506395382	HDZROHVXOYPYIJ-CYBMUJFWSA-N	307.488	3.895	0	50	DHAA	
O=C(/C=C/CCCCCCCO)N1CCC2(CC1)CC2(F)F	1775999796	WICCVWPTVSQKQH-SOFGYWHQSA-N	315.404	3.523	0	50	DHAA	
O=C1COc2c(cc(/C=C/c3ccccn3)cc2C(F)(F)F)N1	1875339300	ZQQMHPYACFNZFD-SNAWJCMRSA-N	320.270	3.602	0	50	DHAA	
C[C@H](N[C@H](CO)Cc1cccs1)c1cccc2cccnc12	2325774002	QSAJWNPDFMEYFH-ZFWWWQNUSA-N	312.438	3.551	0	50	DHAA	
CC(C)Cc1ccc(C(=O)N[C@@H](CC2CCCC2)C(=O)O)s1	2325853640	XGYKANWEWFAHAY-AWEZNQCLSA-N	323.458	3.710	0	50	DHAA	
CO[C@H](C)Cn1ccnc1-c1cccc(-c2ccc(F)cn2)c1	2356140731	PAKFDTGQAVXMAC-CYBMUJFWSA-N	311.360	3.786	0	50	DHAA	
O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCCCC2)cc1	45810	BRKNJQNSEBWIFM-UHFFFAOYSA-N	323.396	3.957	0	50	DHAA	
Cc1cc(=O)oc2c1c(C)nn2-c1cc(Cl)cc(Cl)c1	105387	FWJFMVAVQIAILE-UHFFFAOYSA-N	309.152	3.902	0	50	DHAA	
Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)nc1	168778	AQIDXAQDEOZPEL-UHFFFAOYSA-N	311.168	3.714	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2ccc(OC)cc2)cc1	406468	YLMMEGPKOWGIQL-UHFFFAOYSA-N	314.341	3.516	0	50	DHAA	
CC1=NN(C(=S)c2ccccc2)[C@@](C)(O)[C@@H]1Cc1ccccc1	432599	AGLUYOLFYBCAIL-MJGOQNOKSA-N	324.449	3.621	0	50	DHAA	
CCC(CC)C(=O)Nc1cccc(C(=O)N2CCC[C@H](C)C2)c1	614934	GBJIPUUEVLLLFT-AWEZNQCLSA-N	316.445	3.933	0	50	DHAA	
CCOc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1	1068881	FOETXNXBDYYFMY-UHFFFAOYSA-N	307.296	3.939	0	50	DHAA	
CCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1	3132229	MANFNAQSNYBICG-ZRDIBKRKSA-N	312.365	3.851	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)c2cccc(OCC)c2)c1	4843042	WRIZYGHAQLKYDI-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1F	6700338	AIIWHHVRBBOXIW-UHFFFAOYSA-N	308.696	3.852	0	50	DHAA	
CC[C@@H](C)CN1CCC2(CC1)C[C@H]2C(=O)Nc1cccc(F)c1	12164215	ANYJBAZROMFFPC-PBHICJAKSA-N	318.436	3.912	0	50	DHAA	
O=C(CCc1cccnc1)N1CCC[C@H](CCc2ccccc2)C1	12198695	DYTNYPZJRJDDBL-HXUWFJFHSA-N	322.452	3.886	0	50	DHAA	
C[C@H]1CN(C(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)C[C@@H](C)O1	16551712	OVLKUSWBFCKOFN-NRRSTHCMSA-N	305.462	3.619	0	50	DHAA	
Cc1ccccc1O[C@@H](C)C(=O)Nc1cc(C(C)(C)C)on1	16603150	KTAHESFHYQPMIG-LBPRGKRZSA-N	302.374	3.687	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)Cc2c(F)cccc2Cl)on1	21718529	YGTOOXHJOAJTOK-AWEZNQCLSA-N	322.767	3.682	0	50	DHAA	
c1ccc(CCN2CCC(Nc3ccc4cn[nH]c4c3)CC2)cc1	23549776	IMGQBKAXEPRUBW-UHFFFAOYSA-N	320.440	3.682	0	50	DHAA	
O=C(CCc1ccccc1)[C@@H]1CCCN(Cc2ccc(O)cc2)C1	72411932	SOAYATPGMFHHFX-LJQANCHMSA-N	323.436	3.806	0	50	DHAA	
CC(C)[C@H](C(=O)N1CCC(c2ncc[nH]2)CC1)c1ccccc1	72423103	KADSUIJRJVZUKV-KRWDZBQOSA-N	311.429	3.556	0	50	DHAA	
Cc1ccc(F)cc1C(=O)N1CCCC[C@@H]1CCN1CCCC1	85479445	OBYVNNRCOTWGQT-QGZVFWFLSA-N	318.436	3.615	0	50	DHAA	
CC(C)(Cc1ccccc1Cl)NC(=O)N[C@@H]1CCCOCC1	181663803	JROTYAZQKDHBRS-CQSZACIVSA-N	324.852	3.529	0	50	DHAA	
CCN(C(=O)C[C@@H](N)c1ccccc1)[C@H](C)c1ccc(F)cc1	237040694	LUBWLVYBEBRMMY-RDTXWAMCSA-N	314.404	3.825	0	50	DHAA	
Cc1n[nH]c(C)c1[C@H](C)CC(=O)N1C[C@H](C)[C@H]1c1ccccc1	245587532	FGDSEMCPTLCSKP-NQCMUKECSA-N	311.429	3.740	0	50	DHAA	
CC(C)[C@H](C)C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1	252502396	UPSZKOSPFOHUKT-LBPRGKRZSA-N	315.442	3.849	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCCC[C@@H]2CCCC[C@H]21	252550611	SVJJAVSJOMGZCU-DZGCQCFKSA-N	302.418	3.738	0	50	DHAA	
Cc1cc(C)nc(NC(=O)N2Cc3ccccc3OC[C@H]2C)c1	274153191	GEPMMXJAIXMHAR-CQSZACIVSA-N	311.385	3.513	0	50	DHAA	
O=C(c1ccoc1C(F)(F)F)N1CCC(c2ccncc2)CC1	290330153	CMMLARYNXYQLDS-UHFFFAOYSA-N	324.302	3.713	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)C(=O)c1cnoc1-c1ccccc1	426434444	IWIDQGGXEHDMGK-KRWDZBQOSA-N	321.380	3.960	0	50	DHAA	
Cc1ccc(CN2CCC(Cc3ccccc3C(=O)O)CC2)cn1	659793110	LLKRZMXJXVCZBL-UHFFFAOYSA-N	324.424	3.543	0	50	DHAA	
CCCOc1ccc(NC(=O)[C@H]2CCCCCN2C)cc1Cl	822983436	POTAFKPHTCKIJZ-OAHLLOKOSA-N	324.852	3.942	0	50	DHAA	
CCN1CCC[C@]2(CCCN(Cc3ccc(C)c(F)c3F)C2)C1	952983642	UMFZOBCHHIOCPD-IBGZPJMESA-N	322.443	3.971	0	50	DHAA	
O[C@H]1CN(Cc2cccc3cc[nH]c23)CC[C@@H]1c1ccc(F)cc1	1565526113	PMBHLDZMKDSSRF-MOPGFXCFSA-N	324.399	3.657	0	50	DHAA	
c1ccc(NCCc2nnc3n2CC2(CCCCCC2)C3)cc1	1775981174	QIQKXALULOGRRH-UHFFFAOYSA-N	310.445	3.829	0	50	DHAA	
Cn1nc(-c2ccccc2)c2c1CCN(Cc1ccccc1)CC2	1857709441	XYCGWWFBECGRQH-UHFFFAOYSA-N	317.436	3.688	0	50	DHAA	
C[C@H]1CCO[C@H]1CC(=O)N[C@H](C)c1ccc(C(F)(F)F)cc1	1875293395	OGPPKKOVPHEWKX-WDMOLILDSA-N	315.335	3.698	0	50	DHAA	
CC(C)c1ccccc1[C@H](C)NC(=O)N(C)CCN(C)C1CC1	1875353935	LCYCVRADYOZOIV-HNNXBMFYSA-N	317.477	3.607	0	50	DHAA	
C[C@@H]1C[C@H]1n1nnnc1N1C[C@@H](C(C)(C)C)Cc2ccccc21	1875407547	CHFCJMRGLVVIRY-IVMMDQJWSA-N	311.433	3.611	0	50	DHAA	
CC(C)c1cc(CN2CCC[C@H]2c2ccc(C(=O)O)s2)no1	2325790419	KFZOQMGAUMTWOJ-LBPRGKRZSA-N	320.414	3.895	0	50	DHAA	
CN1CCN(c2cccc(Nc3nccc4ccccc34)c2)C1=O	2356153580	MWZMUPYWXAFASN-UHFFFAOYSA-N	318.380	3.850	0	50	DHAA	
CC1(C)CC(=O)c2sc(NC(=O)/C=C/c3ccco3)nc2C1	69624	GDCOSNVLMOQEOM-AATRIKPKSA-N	316.382	3.543	0	50	DHAA	
Cc1cc(C)c2c3c(c(=O)oc2c1)S[C@@H](C(F)(F)F)C3	236323	SCHFSYRLAPIKTN-SNVBAGLBSA-N	300.301	3.989	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1F)c1cccc(Cl)c1	361169	YDBVHTHMKPRWFC-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
COc1ccc(NC(=O)c2c(N)sc3c2CCCCC3)cc1	2573415	CVFBZVNJMLHCFS-UHFFFAOYSA-N	316.426	3.860	0	50	DHAA	
COc1ccccc1-c1c(C)nn2c(N3CCCC3)cc(C)nc12	3063718	NTUNMZYJNBMZDX-UHFFFAOYSA-N	322.412	3.622	0	50	DHAA	
CC(C)c1ccc([C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1	3884262	ZLUXRQGEUCGUFS-CQSZACIVSA-N	307.390	3.851	0	50	DHAA	
Clc1ccc(C2=Nn3c(nnc3-c3ccco3)SC2)cc1	4014020	IQOHTUYOGXWONA-UHFFFAOYSA-N	316.773	3.550	0	50	DHAA	
NCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	4891095	ILJLWSUNJBOTCX-UHFFFAOYSA-N	316.448	3.917	0	50	DHAA	biogenic,in-vitro
COc1cc2c(cc1OC)CN(Cc1sccc1C)CC2	4977782	HXTAAQOCNABTAJ-UHFFFAOYSA-N	303.427	3.632	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)c1ccc2nnsc2c1	11692753	DNHGAJPIZHMGRI-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
O=C(CCc1ccncc1)N1CCC[C@@H](CCc2ccccc2)C1	12319085	ATSDJSHESAPINC-FQEVSTJZSA-N	322.452	3.886	0	50	DHAA	
C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)c2ccco2)cc1	14799936	JXHMOPHUYYUHFH-ZDUSSCGKSA-N	312.369	3.547	0	50	DHAA	
CSCCC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1	15069148	LOJKGSBIRTXSNH-QGZVFWFLSA-N	320.502	3.966	0	50	DHAA	
CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(Cl)cn1	16605421	AHQROKBKNOOVAW-ZDUSSCGKSA-N	308.740	3.670	0	50	DHAA	
Cc1ccc(Nc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)cc1	16809585	FWFDCKSXTJXHSG-UHFFFAOYSA-N	305.381	3.721	0	50	DHAA	
CC(C)Nc1ccc(-c2nc(COc3ccccc3)no2)cn1	19113876	GEDVIFHAYZIPIO-UHFFFAOYSA-N	310.357	3.531	0	50	DHAA	
CCN(CCN(C)C)Cc1cccc(OCc2ccccc2)c1	22044982	CLAIDKJLZYGEHQ-UHFFFAOYSA-N	312.457	3.649	0	50	DHAA	
Nc1nc2c(s1)[C@H](c1ccccc1C(F)(F)F)CC(O)=N2	36357328	YFBZXJJTHFPEPB-ZETCQYMHSA-N	313.304	3.868	0	50	DHAA	
Cc1ccnc(C[C@H](C)N(C)c2nc(C)nc3sccc23)c1	55358579	LGVUZCBMGXZQBO-LBPRGKRZSA-N	312.442	3.771	0	50	DHAA	
Cc1cccc(-n2ccnc2-c2cnc(-c3ccccn3)nc2)c1	67649593	RHKAVRGDJRIJCV-UHFFFAOYSA-N	313.364	3.700	0	50	DHAA	
Cc1cccc(OC2CCN(c3ccc4cc[nH]c4n3)CC2)c1	72153802	MIXABJZCKBBEPO-UHFFFAOYSA-N	307.397	3.919	0	50	DHAA	
CCCc1cc(C(=O)N(C)CCc2scnc2C)cs1	72435438	LTIZHVUVZNKUPB-UHFFFAOYSA-N	308.472	3.780	0	50	DHAA	
O=c1[nH]c(N2CCCCC2)nc2c(-c3ccccc3)csc12	96511654	PWQGBIGDAHBIIQ-UHFFFAOYSA-N	311.410	3.642	0	50	DHAA	
CN(CCSc1ccccc1)c1nccc(-c2cccnc2)n1	97425100	YUROKBSZOYTJOY-UHFFFAOYSA-N	322.437	3.767	0	50	DHAA	
COc1ccc(NC(=O)N2CCOC3(CCCC3)C2)cc1Cl	97522289	BPZUBLQWUZVSEM-UHFFFAOYSA-N	324.808	3.526	0	50	DHAA	
O[C@](CCN1CCCCC1)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2	100014943	YSXKPIUOCJLQIE-FMWKFLBASA-N	311.469	3.962	0	50	DHAA	world
CC/N=c1/scc(-c2ccc(Br)cc2)n1CC	100325621	ZOFFPZHZZMSJLU-FYWRMAATSA-N	311.248	3.920	0	50	DHAA	
Cc1occc1SCc1nc2ccc(Cl)cc2c(=O)[nH]1	131454454	TULQSBZNKBWVIH-UHFFFAOYSA-N	306.774	3.770	0	50	DHAA	
Cc1ccc(C)c([C@H](C)N(C)C(=O)Cc2c[nH]c3ncccc23)c1	155632869	QGQTWGOGFHEYHV-HNNXBMFYSA-N	321.424	3.942	0	50	DHAA	
CCc1nn(C)c(CC)c1CNCCc1cc2ccccc2o1	162836633	GACAZZYSDWITLQ-UHFFFAOYSA-N	311.429	3.623	0	50	DHAA	
C[C@H](NC(=O)C1(c2cccc(F)c2)CCCC1)c1cncs1	170605892	RAZAWRPZUIZQTC-LBPRGKRZSA-N	318.417	3.971	0	50	DHAA	
COc1cccc(NC(=O)N2CCC(c3ccncc3)CC2)c1	190458137	ASNKOSCEPQCHCS-UHFFFAOYSA-N	311.385	3.502	0	50	DHAA	
NC(=O)[C@H](Sc1nc(-c2ccccc2)co1)c1ccccc1	195108141	SISJERYYODXZSP-OAHLLOKOSA-N	310.378	3.660	0	50	DHAA	
CCCN(Cc1cccnc1)C(=O)C[C@H]1CCc2ccccc21	215847928	AMGMESWYQUQVLJ-GOSISDBHSA-N	308.425	3.940	0	50	DHAA	
O=C(Nc1ccc2c(c1)CCCN2)c1ccc(F)c(F)c1F	225454486	MSPSQRMQNAKCJD-UHFFFAOYSA-N	306.287	3.714	0	50	DHAA	
CCCC(=O)N1CC[C@]2(O)CCCC[C@H]2[C@H]1c1ccc(F)cc1	245309425	CSFSBBSLGDYJQJ-QXAKKESOSA-N	319.420	3.821	0	50	DHAA	
CC(C)CC(=O)Nc1ccc(NC(=O)N2CCC=C(F)C2)cc1	273213263	NUBNHPWKVMGWDV-UHFFFAOYSA-N	319.380	3.762	0	50	DHAA	
Cc1cc([C@H](C)NC(=O)c2ccsc2CC(=O)O)c(C)s1	379258799	GMBMRYUDKGJBLP-VIFPVBQESA-N	323.439	3.545	0	50	DHAA	
CCCn1nccc1NC(=O)[C@H]1CCCc2c1[nH]c1ccccc21	1529177675	CQOAJLRTCNSAMF-HNNXBMFYSA-N	322.412	3.833	0	50	DHAA	
Cc1nc2c(F)cccc2cc1NC(=O)c1cnn(C2CCC2)c1	1614420414	MXPKXVQYEIJKAU-UHFFFAOYSA-N	324.359	3.856	0	50	DHAA	
CNc1nc(Nc2cccc(C(F)(F)F)c2)ncc1Cl	1616032876	XNOZQJQYYMHWSL-UHFFFAOYSA-N	302.687	3.934	0	50	DHAA	
COc1ccc(NC(=O)N2CCC[C@@]3(CCC[C@H]3OC)C2)cc1	1704300834	XMKRLXLSEWDRAM-AEFFLSMTSA-N	318.417	3.508	0	50	DHAA	
O=C(Nc1c[nH]nc1C(F)(F)F)[C@@H]1C[C@H]1C1CCCCC1	1775984929	VBJYCXJNSYZJCY-VHSXEESVSA-N	301.312	3.583	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)C[C@@H](C)C3CC3)[C@@H]2C)cc1F	1875298072	NPLAFAISHWHOER-XJKCOSOUSA-N	319.420	3.975	0	50	DHAA	
NC(=O)Cc1ccc(-c2cccc([C@@H](F)C(F)(F)F)c2)cc1	1875342586	YQHJRGDYJJMPIN-OAHLLOKOSA-N	311.278	3.954	0	50	DHAA	
c1ccc(COc2ccccc2OC[C@H]2C[N@]2C2CCC2)cc1	1875384830	JBMZWNLALMAGRE-WIYYLYMNSA-N	309.409	3.881	0	50	DHAA	
c1cncc(-c2cncc(CNC[C@@H]3CCc4ccccc43)c2)c1	2325859988	SSTBLJKWNWXFCS-IBGZPJMESA-N	315.420	3.963	0	50	DHAA	
COc1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1	122886	XSZFNGBSMIARBY-GOSISDBHSA-N	313.422	3.512	0	50	DHAA	
O=C(Nc1ccc(Br)cn1)c1ccc(Cl)cc1	1433951	QTQWKPVAJQPJQE-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
O=C(O)[C@@](O)(c1ccccc1)c1ccc(-c2ccccc2)cc1	1734030	NQAUYMDFGPHZSI-HXUWFJFHSA-N	304.345	3.674	0	50	DHAA	
Oc1ccc(Br)cc1-c1nc2ncc(Cl)cc2[nH]1	2472308	TVWHNTIQUFAXKP-UHFFFAOYSA-N	324.565	3.746	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Nc2ccccc2Cl)cc1	6700101	JITBLRYHJPIKBY-UHFFFAOYSA-N	303.749	3.942	0	50	DHAA	
Cn1cc(CN2CCC[C@@H](CCc3ccc(F)cc3F)C2)cn1	14952424	XETJDGVDXPQSIJ-AWEZNQCLSA-N	319.399	3.543	0	50	DHAA	
COc1ccc(CN(C(=O)c2ccc(C)s2)C2CC2)cc1	14995905	QBBCZOHDMCTLRL-UHFFFAOYSA-N	301.411	3.870	0	50	DHAA	
O=c1[nH]c(C2CCCCC2)nc2ccc(Br)cc12	16124289	KAHRETGNIHZMHI-UHFFFAOYSA-N	307.191	3.733	0	50	DHAA	in-vitro
Cc1cc(CCN2CCC(Oc3cccc(Cl)c3)CC2)on1	20821583	IUCUWUOKCGSHLZ-UHFFFAOYSA-N	320.820	3.722	0	50	DHAA	
CCC(CC)n1ncc(C)c1NC(=O)c1cccc2nccnc12	55109172	AMGHDYLODKPKMA-UHFFFAOYSA-N	323.400	3.748	0	50	DHAA	
COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1C(C)C	65363965	WYTKLHYNZCTDLJ-UHFFFAOYSA-N	323.389	3.759	0	50	DHAA	
c1cc([C@H]2CCCN(Cc3c[nH]nc3C3CCCCC3)C2)n[nH]1	67805643	JQGOYZLPDGQVFP-HNNXBMFYSA-N	313.449	3.560	0	50	DHAA	
O=C(Nc1ccccc1)c1ccccc1O[C@@]12CCCN(CC1)C2	67975056	LLOOVJAFGGBJMP-FQEVSTJZSA-N	322.408	3.556	0	50	DHAA	
Cc1ccc(N[C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)nn1	72422211	ZAVABWAERLXVJB-MRXNPFEDSA-N	316.836	3.515	0	50	DHAA	
Cc1nc2cc(C(=O)N3CCCC[C@H]3c3ccccn3)ccc2[nH]1	72474427	VNVOOVCCYYVJOP-SFHVURJKSA-N	320.396	3.634	0	50	DHAA	
CN(C)[C@@H]1CCCN(Cc2ncc(-c3ccccc3Cl)o2)C1	173627583	QDSCIAKHGNYXCE-CYBMUJFWSA-N	319.836	3.521	0	50	DHAA	
CCC(=O)[C@H]1CCCCN1C(=O)c1cccc(-c2ccoc2)c1	185829890	DTWCAVWLLXTDOC-QGZVFWFLSA-N	311.381	3.920	0	50	DHAA	
CCC(CC)[C@H](NC(=O)N1CC[C@@H](C)[C@@H]1CO)c1ccccc1	190305686	YDLDIAIJGQBKNJ-JLSDUUJJSA-N	318.461	3.576	0	50	DHAA	
Cc1c(-c2cc(CNc3c(F)cccc3Cl)on2)cnn1C	193104652	TYLAKHLCTLMWGX-UHFFFAOYSA-N	320.755	3.788	0	50	DHAA	
CC(C)(C)OC(=O)c1c(Br)cnc(Cl)c1F	217425926	GWNNGGYLNPQDEO-UHFFFAOYSA-N	310.550	3.592	0	50	DHAA	
CN(Cc1ncc[nH]1)C(=O)CCc1ccc(-c2ccccc2)cc1	221211831	GKFKOIPGDWVQKC-UHFFFAOYSA-N	319.408	3.668	0	50	DHAA	
Cc1nnc(CN(Cc2cc(F)ccc2Cl)C(C)(C)C)o1	225462032	UOBFIZSWXULAGL-UHFFFAOYSA-N	311.788	3.971	0	50	DHAA	
Cc1c(C(=O)N2CCC[C@H]([C@@H](C)N)C2)oc2ccc(Cl)cc12	237377646	VZDBZZIDDKUOBW-NEPJUHHUSA-N	320.820	3.594	0	50	DHAA	
COc1ccc([C@@H]2CCCN2CC2CCC(=O)CC2)c(OC)c1	253427823	HAOQESUIAYUSIO-SFHVURJKSA-N	317.429	3.600	0	50	DHAA	
O=C(Nc1ccncc1)N1CCC(Cc2ccccc2F)CC1	264774840	WVPJEZVQHLINDA-UHFFFAOYSA-N	313.376	3.707	0	50	DHAA	
Cc1ccc(OC(C)(C)C(=O)N(C)C2CCSCC2)cc1	299791635	FXBAWQJUFWXNBL-UHFFFAOYSA-N	307.459	3.506	0	50	DHAA	
Clc1ccc([C@H](CNC2CCOCC2)N2CCCCC2)cc1	534634708	BBWNATDOIOCOJH-SFHVURJKSA-N	322.880	3.636	0	50	DHAA	
CCCc1ccc(CN2CCC[C@@H](Cn3ccnc3C)C2)o1	670472261	QYSDJSZDLDGFIZ-MRXNPFEDSA-N	301.434	3.649	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1cc(Cl)cc(OC)c1	952967817	NUDKMWYIVVBWJW-MRXNPFEDSA-N	318.804	3.967	0	50	DHAA	
Fc1ccc(CN2CCCN(C[C@H]3CC=CCC3)CC2)cc1	952990533	QWOLVFNWXQKKMA-KRWDZBQOSA-N	302.437	3.690	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1cc3ccccc3o1)C2	1704316152	XUABQPKSAFXEIN-MJGOQNOKSA-N	313.397	3.854	0	50	DHAA	
CN(C)[C@H]1C[C@H]2C[C@@H](N(C)Cc3ccc(Cl)s3)C[C@H]2C1	1704348792	HAYNYHRZQHAESE-KPWCQOOUSA-N	312.910	3.952	0	50	DHAA	
C[C@H]1c2ccccc2C[C@H]1NC(=O)NC[C@@H]1CCC[C@H](F)C1	1775984746	LDTHMGJDGFUYHP-UICACZKSSA-N	304.409	3.542	0	50	DHAA	
CC(C)c1nsc(NCc2cccc(-c3ccccn3)n2)n1	1775999547	TYNRCCGWWOAQQP-UHFFFAOYSA-N	311.414	3.731	0	50	DHAA	
O=C(O)c1cc2ccccc2n1Cc1cnccc1C(F)(F)F	1875376323	SLJYMRMTFSWMNM-UHFFFAOYSA-N	320.270	3.802	0	50	DHAA	
Cc1csc(-c2cccc(OC[C@H]3C[N@]3CC3CC3)c2)n1	1875381390	TUKSICLBHQKQEJ-BEFAXECRSA-N	300.427	3.592	0	50	DHAA	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)COc1ccc(F)cn1	2325865927	VBMCMYFESQLFSQ-CFVMTHIKSA-N	309.381	3.604	0	50	DHAA	
O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCO2	283687	AQQBHIURHRJXQW-UHFFFAOYSA-N	310.136	3.974	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@@H](O)Cn2cnc3ccccc32)c1	449565	SCAJYLSHWUAYGA-INIZCTEOSA-N	324.424	3.908	0	50	DHAA	
COc1cccc(NC(=O)c2cccc(NC(=O)C(C)C)c2)c1	464326	AIALAMLLYNCEMR-UHFFFAOYSA-N	312.369	3.542	0	50	DHAA	
Cc1ccccc1N1C(=O)C[C@@H](c2cn(C)c3ccccc23)C1=O	477765	XVYYNUCXWWTOBI-HNNXBMFYSA-N	318.376	3.534	0	50	DHAA	
Cc1nn(C)cc1NC(=S)Nc1ccc(C(F)(F)F)cc1	2799880	JVXSUTYBSSYBCM-UHFFFAOYSA-N	314.336	3.556	0	50	DHAA	
O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21	2813807	NWUYWKYKVCEBTP-UHFFFAOYSA-N	306.148	3.723	0	50	DHAA	in-vivo
CN(C)CCCNC(=O)N1c2ccccc2C=Cc2ccccc21	4426905	SORSMGLEZNKSED-UHFFFAOYSA-N	321.424	3.970	0	50	DHAA	
NC(=S)N1N=C(c2ccc3c(c2)CCC3)C[C@@H]1c1ccccc1	6582182	UOFGGXWLFXZHLA-GOSISDBHSA-N	321.449	3.570	0	50	DHAA	
CSCCCN[C@@H]1CCCN(c2nc3ccccc3s2)C1	12745083	YPYSDXHLMYEKJO-CYBMUJFWSA-N	321.515	3.608	0	50	DHAA	
Cc1ccsc1-c1nc(Cn2ncc3cccnc32)c(C)o1	67805100	OIFJAJDUNJTRCN-UHFFFAOYSA-N	310.382	3.813	0	50	DHAA	
COc1cccc([C@@H](O)[C@H](c2ccccc2)c2ccccn2)c1	71767119	JKQIICOUQXAZEI-WOJBJXKFSA-N	305.377	3.956	0	50	DHAA	
CCCc1n[nH]cc1C(=O)N1CCC[C@@H](c2ccccc2C)C1	77353398	KLYMUJVCEOCFAW-OAHLLOKOSA-N	311.429	3.690	0	50	DHAA	
Cc1ccc2oc(C(=O)N(C)C[C@@H]3CCCCO3)c(C)c2c1	77469874	DYZQTFUYVPSPLG-AWEZNQCLSA-N	301.386	3.691	0	50	DHAA	
COc1ccc(-c2ccc(-c3nccn3C[C@@H]3CCOC3)o2)cc1	77565877	AEVXTRJZWFXLAJ-AWEZNQCLSA-N	324.380	3.855	0	50	DHAA	
CC(C)c1cc(C(=O)N(C)Cc2cccc3cnccc23)on1	91754953	FDYXGDGYZWHHRL-UHFFFAOYSA-N	309.369	3.618	0	50	DHAA	
CC1=CCC[C@@H](C)[C@H]1CNc1ccccc1CS(C)(=O)=O	191083543	JQBLVDPOGLBTLI-ZBFHGGJFSA-N	307.459	3.636	0	50	DHAA	
c1ccc(CN(Cc2noc(C3CC3)n2)C2CCCCC2)nc1	244701318	KECDUKFCSOVKNS-UHFFFAOYSA-N	312.417	3.677	0	50	DHAA	
CN(Cc1coc(-c2ccccc2)n1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C	245339448	SXCQNQHUJDUUMR-GVDBMIGSSA-N	312.413	3.587	0	50	DHAA	
Cc1noc(C)c1NC(=O)N(C)[C@H](C)c1cc(F)ccc1F	264109700	VSZFYJBXTUQJKO-SECBINFHSA-N	309.316	3.795	0	50	DHAA	
CC[C@@H]1CN(Cc2ccccn2)Cc2ccc(Cl)cc2O1	299776597	DIAGICOQBLYHOC-MRXNPFEDSA-N	302.805	3.908	0	50	DHAA	
CCc1ccc2occ(C(=O)N3CC[C@H]4[C@@H](C3)C4(F)F)c2c1	408517549	KHKFIIHMRCUMTM-UONOGXRCSA-N	305.324	3.722	0	50	DHAA	
Cc1ccc(CCNC(=O)N2CCCC[C@@H]2c2nccs2)o1	426380739	ULUKDZKPGBDCEL-CQSZACIVSA-N	319.430	3.524	0	50	DHAA	
CC(=O)[C@H](Cc1ccc(Cl)cc1F)Sc1nncs1	436137019	XMDHPRSDMJGTSY-NSHDSACASA-N	316.810	3.623	0	50	DHAA	
Cc1cc2cc(C(=O)N3CCO[C@@H](CC(C)C)C3)ccc2o1	584900613	IVUBMGWODCHUIN-INIZCTEOSA-N	301.386	3.628	0	50	DHAA	
CC1=C(CN2CCC[C@@H](c3cc(O)ncn3)C2)C(C)(C)CCC1	670440563	UIUFPOLXGNKJIA-OAHLLOKOSA-N	315.461	3.888	0	50	DHAA	
CC(C)c1c(NCc2cn[nH]c2)cnn1-c1ccccc1Cl	682952328	MDWVGVCZVOZGTE-UHFFFAOYSA-N	315.808	3.984	0	50	DHAA	
Cc1cc(CNC[C@@H](O)c2ccc(C(F)(F)F)cc2)cc(C)n1	819376609	DMMIMLDQCOELGW-MRXNPFEDSA-N	324.346	3.540	0	50	DHAA	
Cc1[nH]c2ccccc2c1CCN[C@H]1CCN(c2ccccc2)C1	952867823	SGAUPIPNUGVCMD-KRWDZBQOSA-N	319.452	3.887	0	50	DHAA	
CO[C@@H](C(=O)Nc1c(C)cnn1C1CCCC1)c1ccccc1	1529105505	DNYDGJJYGPZFQN-MRXNPFEDSA-N	313.401	3.633	0	50	DHAA	
O=C(Cc1cccc(Cl)c1F)N(CC1CC1)c1cccnc1	2325737687	HTMNLMRJYFCKST-UHFFFAOYSA-N	318.779	3.860	0	50	DHAA	
Cc1cc(C(=O)N2C[C@@H]3C[C@@H]4C[C@H]2[C@@H]3C4)c2nccc(C)c2c1	2325783969	PPPXQHHKQJPAFV-KMCQBPLKSA-N	306.409	3.722	0	50	DHAA	
C[C@@H]1CC[C@H](NC(=O)N[C@@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@H]2C4)C[C@H]1C	2325879958	NOXHYQYWVFTGEN-VTGMPIQNSA-N	304.478	3.935	0	50	DHAA	
Cc1cc(C)c(S(=O)(=O)N2CCCc3ccccc32)c(C)c1	29600	YDUJUUVGZIPXJO-UHFFFAOYSA-N	315.438	3.753	0	50	DHAA	
COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)cc2)c1	451213	CIBYZTWWOJCCRV-LLVKDONJSA-N	319.788	3.848	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2cccc3ncccc23)c1	556538	OBBUTFWTUMDEDS-UHFFFAOYSA-N	308.337	3.504	0	50	DHAA	
O=C(O)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1	619099	FRFPHRHZTBLNKO-UHFFFAOYSA-N	304.305	3.984	0	50	DHAA	
CCCC(=O)Nc1sc2c(c1C(=O)OCC)CCCCC2	4611997	IBRPKVDVBBYOAR-UHFFFAOYSA-N	309.431	3.932	0	50	DHAA	
Cc1nnc(NC(=O)CCSc2ccc(Cl)cc2)s1	4858595	RMYXTIGOJJKJGH-UHFFFAOYSA-N	313.835	3.621	0	50	DHAA	
CN1CCC[C@H](OC(=O)C(C)(c2ccccc2)c2ccccc2)C1	4872509	QLJPWIKLVUYHFO-IBGZPJMESA-N	323.436	3.630	0	50	DHAA	
CC(=O)Nc1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	6698691	PNIGXYHLKRESJH-UHFFFAOYSA-N	303.749	3.942	0	50	DHAA	
CC(=O)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1	12123828	CNFGOPBOHJBHLO-CYBMUJFWSA-N	307.802	3.508	0	50	DHAA	
Cc1oc(-c2ccccc2F)nc1CN1CCCC[C@@H]1CCO	15076055	YNVIRZFPGIWCNP-CQSZACIVSA-N	318.392	3.526	0	50	DHAA	
CCc1cc(OCCCN2C[C@H](C)O[C@H](C)C2)ccc1Cl	16247509	YGPXOYRAXDAZHM-OKILXGFUSA-N	311.853	3.781	0	50	DHAA	
Cc1ccc2nc(-c3ccccc3Br)oc(=O)c2c1	16623286	FNTZEEPCMBVXAO-UHFFFAOYSA-N	316.154	3.926	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3)no2)on1	21718509	HUDFMUQYQPNYRS-OAHLLOKOSA-N	323.352	3.615	0	50	DHAA	
CC1=NN(c2nc(-c3cc4ccccc4[nH]3)cs2)C(=O)[C@H]1C	22148011	SBNRZEJIABEAGD-VIFPVBQESA-N	310.382	3.650	0	50	DHAA	
O=C(CCSc1ccc(Cl)cc1)NCc1ccncc1	37868432	HDOKQVRSLHPWJC-UHFFFAOYSA-N	306.818	3.534	0	50	DHAA	
Cc1nc(N2CCC([C@@H](O)CC(C)C)CC2)c2ccsc2n1	55360923	AVTQYJZMSJINPA-HNNXBMFYSA-N	319.474	3.623	0	50	DHAA	
COc1ccc([C@H](O)[C@@H](c2ccccc2)c2ccccn2)cc1	71767108	UJJIBJRDEZHVNN-PMACEKPBSA-N	305.377	3.956	0	50	DHAA	
c1cncc(Cc2nc(-c3ccncc3)nn2C2CCCCC2)c1	95367274	GIBIDBXGOBBBKO-UHFFFAOYSA-N	319.412	3.831	0	50	DHAA	
CSc1nc2c(-c3ccccc3C)csc2c(=O)n1C	96511593	UYFKYKKSAISRRU-UHFFFAOYSA-N	302.424	3.692	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1cc(F)ccc12	98213841	JUOFAQAYQOGIRU-UHFFFAOYSA-N	306.381	3.520	0	50	DHAA	
Fc1cccc(CCNc2ncnc3cccc(F)c23)c1F	170626122	NIALUAAEGPYYDX-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
COc1ccc(CCN[C@@H]2CCCNc3ccccc32)cc1F	192816099	JCVDAFSYLBTRMM-GOSISDBHSA-N	314.404	3.913	0	50	DHAA	
Cc1nc(-c2cccc(OC(F)(F)F)c2)c2c(C)noc2n1	216241528	AZMOSGHQBGKJBU-UHFFFAOYSA-N	309.247	3.800	0	50	DHAA	
CSc1ncccc1C(=O)N1CC[C@H](c2ccc(F)cc2)C1	220175994	KIBOBUDSOHCDCP-ZDUSSCGKSA-N	316.401	3.572	0	50	DHAA	
COc1cnc(NC(=O)N[C@@H](C)c2cccc(Cl)c2)s1	225850494	TYWMTRDMKKEKTR-QMMMGPOBSA-N	311.794	3.688	0	50	DHAA	
Cc1cccc(C)c1NC(=S)NC[C@@H](C)N1CCCC[C@H]1C	245264700	DUDCZGJOECMPLN-HZPDHXFCSA-N	319.518	3.853	0	50	DHAA	
Clc1cccc(-n2cc(CN3CC(c4ccccn4)C3)cn2)c1	252499166	RWJXPPAELWBACH-UHFFFAOYSA-N	324.815	3.520	0	50	DHAA	
COc1ccc([C@H](O)[C@H](C)N[C@H]2CCC[C@H](C3CC3)C2)cc1	252510857	CHEFIUIZGVKAAA-LZLXCTOHSA-N	303.446	3.676	0	50	DHAA	
CCc1ccc(NCc2noc(C3CCOCC3)n2)cc1Cl	253420858	ZTQGTTZNPNMTRP-UHFFFAOYSA-N	321.808	3.792	0	50	DHAA	
O=C(c1ccsc1)N1CCC2(CC1)OCCc1ccsc12	352193410	RVWXNPFIDDNEHO-UHFFFAOYSA-N	319.451	3.514	0	50	DHAA	
O=S(=O)(C[C@@H]1CCCCC1(F)F)c1cc(F)ccc1F	453025255	DJMRRLVDZGHPFQ-VIFPVBQESA-N	310.312	3.564	0	50	DHAA	
CCn1nncc1CN[C@@H](c1ccc(Cl)cc1F)C(C)C	459398169	ABPZABNDHYTZSD-OAHLLOKOSA-N	310.804	3.577	0	50	DHAA	
CC[C@H](NC1CCN(Cc2ccco2)CC1)c1ncccc1C	534670121	LINDCRAPRZJWQS-SFHVURJKSA-N	313.445	3.688	0	50	DHAA	
CN(C)c1cc(F)cc(NC(=O)N2CCC[C@@H]3CCC[C@H]32)c1	650434501	CLWWXAGEMFNTRB-BLLLJJGKSA-N	305.397	3.688	0	50	DHAA	
CC(=O)Nc1ccc(C(=O)N[C@@H](C)C2=CCCCC2)c(Cl)c1	820588272	JUYQGYARUZUXGV-NSHDSACASA-N	320.820	3.917	0	50	DHAA	
Cc1ccccc1Cn1nc(-c2ccco2)nc1[C@]1(C)CCCO1	825236160	BQBOMUOXHPEPFX-IBGZPJMESA-N	323.396	3.920	0	50	DHAA	
O=C(c1cncc(-c2cc3ccccc3s2)n1)N1CCCC1	1506421156	YUBRPOGGOBZELS-UHFFFAOYSA-N	309.394	3.594	0	50	DHAA	
COc1ccc(COc2ccc(Cl)cc2CC(=O)O)cc1	1772820771	WQPZDRWQQSUGFS-UHFFFAOYSA-N	306.745	3.555	0	50	DHAA	
Cc1ccc(-c2nccn2CC2(CO)CCCC2)c2cccnc12	1857684265	GAEKOCFZTNUEES-UHFFFAOYSA-N	321.424	3.959	0	50	DHAA	
Cc1nc(-c2ccccc2)c(NC(=O)c2cccn2C2CC2)n1C	2100554702	APVSTUSORLSICE-UHFFFAOYSA-N	320.396	3.784	0	50	DHAA	
O=C(Nc1ccc(Cl)cn1)c1ccccc1Br	31369	GAEPGBZQXKWEKK-UHFFFAOYSA-N	311.566	3.750	0	50	DHAA	
O=C(CSc1nc2ccccc2o1)N1CCc2ccccc21	104847	OIEJQAUQQUROJN-UHFFFAOYSA-N	310.378	3.509	0	50	DHAA	
O=C(Oc1cc(=O)oc2ccccc12)c1cc2ccccc2o1	459195	HFJJYXSJLRHWBW-UHFFFAOYSA-N	306.273	3.758	0	50	DHAA	biogenic
CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1	461437	DATCMWTYOPUOBV-GFCCVEGCSA-N	317.772	3.949	0	50	DHAA	
O=C(Nc1ccccn1)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl	3058359	OTHLFWDRXAXAGB-OLZOCXBDSA-N	307.180	3.608	0	50	DHAA	
O=C(OCc1ccccc1Cl)c1ccc(-n2cccn2)cc1	4594222	KZGWHXAQJKRUGB-UHFFFAOYSA-N	312.756	3.883	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1	4819788	UJOKOFCXXUTHFD-MAZHCROVSA-N	301.386	3.806	0	50	DHAA	
COc1ccccc1CNC(=O)Nc1cccc(Cl)c1C	6741596	UYWRFSJRYASHFZ-UHFFFAOYSA-N	304.777	3.979	0	50	DHAA	
CC[C@H](Sc1cc(C)ncn1)C(=O)Nc1ccc(C)cc1	11903298	DZNBBKPRBVBCRO-AWEZNQCLSA-N	301.415	3.603	0	50	DHAA	
CC(C)c1cc([C@@H]2CCCN2C(=O)c2ccc(F)cc2)no1	21719002	FWQHOCYQVZJIQI-HNNXBMFYSA-N	302.349	3.914	0	50	DHAA	
Cc1ccc(O[C@@H](C)C(=O)N2CCC[C@@H]2c2ccccn2)cc1C	32561730	KEGCQNVAPSGUMX-QFBILLFUSA-N	324.424	3.829	0	50	DHAA	
CC(C)CC[C@H](c1ccccc1)N(C)C(=O)c1csnn1	63872002	RETKJPNJZLJPQW-OAHLLOKOSA-N	303.431	3.788	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc3c(c2)CCC3=O)cc1)N1CCOCC1	65417265	OAVVSEOKWLGPBS-HNNXBMFYSA-N	321.420	3.876	0	50	DHAA	
C/C=C(\C)c1c(-c2ccccc2)ncn1Cc1cc(COC)[nH]n1	67774994	BTDWRTIRVMHCHG-LNKIKWGQSA-N	322.412	3.891	0	50	DHAA	
CC(C)SCCn1ccnc1-c1ccc(-n2ccnc2)cc1	77489509	KOKVOCUOHNUSNT-UHFFFAOYSA-N	312.442	3.877	0	50	DHAA	
Cc1cc(CN(C)C(=O)[C@@H](C)Oc2ccc3ccccc3c2)on1	91907857	RGAHVBJZJMXVQC-CQSZACIVSA-N	324.380	3.562	0	50	DHAA	
Cc1ccc(C[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]2C)cc1	100539013	VTAWQGRYTHWZEP-FUHWJXTLSA-N	321.420	3.980	0	50	DHAA	
CC(=O)[C@@H]1C[C@H](C(=O)O[C@@H](C(C)(C)C)C(F)(F)F)C1(C)C	159171062	GNBUINCYKRBNLZ-UMNHJUIQSA-N	308.340	3.758	0	50	DHAA	
CC(=O)O[C@]1([C@@H](C)CN(C)C)CCCC[C@H]1c1ccccc1	212517893	TVQPXLMQOZWEBA-SNRMKQJTSA-N	303.446	3.844	0	50	DHAA	
C[C@H](NC(=O)C1CCC(O)CC1)c1cc2cc(Cl)ccc2o1	225401992	XSLBZHPKRLUMRE-IFQILLTASA-N	321.804	3.815	0	50	DHAA	
CC[C@H](C)N(C(=O)c1cc2ccccc2c(=O)o1)[C@H](C)CC	283440931	HXWYULXMJZIVCS-BETUJISGSA-N	301.386	3.832	0	50	DHAA	
O=C(c1ccccc1C(F)(F)F)N1CCCc2ncccc21	298118528	SMESTKBGQBSVHQ-UHFFFAOYSA-N	306.287	3.693	0	50	DHAA	
O=C(O)c1ccc2nc(/C=C/c3ccc(F)c(F)c3)oc2c1	328598373	MABPOLQHMRGDKC-QHHAFSJGSA-N	301.248	3.975	0	50	DHAA	
CCCc1nc(C)c(C(=O)N(CC)[C@H]2CCOC(C)(C)C2)s1	354600942	NLOQRPKUIWOITR-ZDUSSCGKSA-N	324.490	3.824	0	50	DHAA	
C[C@@H](c1ccc(-c2ccnc(C(=O)O)c2)cc1)N1CCCCC1	534667863	LWABNPHUEVYBES-AWEZNQCLSA-N	310.397	3.994	0	50	DHAA	
COC(=O)c1cccc([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1	575441361	GTWHCGPVRHUVPF-OAHLLOKOSA-N	319.401	3.588	0	50	DHAA	
Cc1cc(F)c2nc(O)cc(C(=O)N3CCCCCCC3)c2c1	778557829	NPIMTUPOXFGVMZ-UHFFFAOYSA-N	316.376	3.794	0	50	DHAA	
Cc1cc2cc(NC(=O)c3csc(CN(C)C)n3)ccc2o1	823719944	ZMXQQXAQAUMBPS-UHFFFAOYSA-N	315.398	3.512	0	50	DHAA	
CNC(=O)C[C@@H]1CCN(Cc2ccc(C3CCCCC3)s2)C1	823821145	XDTBNGQAAJXDPS-AWEZNQCLSA-N	320.502	3.754	0	50	DHAA	
Cc1nc(C)c(CC(=O)NCc2ccc3sccc3c2)s1	827861545	LXUAJHICBYGIHV-UHFFFAOYSA-N	316.451	3.834	0	50	DHAA	
COc1ccnc(NCC[C@H](c2ccccc2)c2ccco2)n1	952973128	BNWDJUNGNCMPRJ-OAHLLOKOSA-N	309.369	3.712	0	50	DHAA	
CCN1CCCN(c2cc(C)c3cc(SC)ccc3n2)CC1	1506395698	LGLOLMVLJUHAFU-UHFFFAOYSA-N	315.486	3.797	0	50	DHAA	
CCCn1cc(CNC(=O)C[C@H](C)c2ccc(F)cc2)c(C)n1	1775991893	NXGCWTOREOHYTN-ZDUSSCGKSA-N	317.408	3.551	0	50	DHAA	
C[C@@H](O)CC(C)(C)CN[C@@H](c1ccccc1)c1cscn1	1775992320	LFZWNTGQVLPBGR-CJNGLKHVSA-N	304.459	3.619	0	50	DHAA	
CC(C)CC(C)(C)NC(=O)c1csc(=NC2CCCCC2)[nH]1	1875356898	QTVNASKHUQCNQE-UHFFFAOYSA-N	323.506	3.864	0	50	DHAA	
CC(=O)N1Cc2ccc(NCc3ccc4cccnc4c3)cc2C1	2325726779	VAVXOVJDAYQECD-UHFFFAOYSA-N	317.392	3.709	0	50	DHAA	
Clc1ccccc1-c1nn2c(-c3ccccn3)nnc2s1	531678	RCSFGPMCCOJEPK-UHFFFAOYSA-N	313.773	3.568	0	50	DHAA	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccc(C(=O)O)cc1)N2	817733	XJBOKBKHRBFSSY-GOSISDBHSA-N	319.364	3.838	0	50	DHAA	
Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl	858976	RRADPDTZTXWWSE-UHFFFAOYSA-N	303.745	3.672	0	50	DHAA	
COc1ccccc1CCNC(=O)c1csc2ccccc12	1056521	CVTZRVOMNOZCCB-UHFFFAOYSA-N	311.406	3.882	0	50	DHAA	
Cc1nn(C)c(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)c1Cl	2761617	OOYPXWJVTUPMBX-VIFPVBQESA-N	321.783	3.503	0	50	DHAA	
FC(F)Oc1ccccc1Nc1nc(Cl)nc(Cl)n1	3877539	KDQWAFKCZWFSBE-UHFFFAOYSA-N	307.087	3.523	0	50	DHAA	
Cc1cccc(CN2CCC[C@H](C(=O)N3CCCCCC3)C2)c1	4745152	XMXDCKONGLCRHL-IBGZPJMESA-N	314.473	3.610	0	50	DHAA	
C[C@@]1(O)c2ccccc2[C@@](C)(O)c2c1cc(F)c1ccccc21	5723697	OHEXXFFZSKYYCE-WOJBJXKFSA-N	308.352	3.804	0	50	DHAA	
COc1cccc(N2CCN(Cc3cccc(Cl)c3)CC2)c1	55291911	OSPMWQLNNLFNSG-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
O=C1C[C@H](c2ccc(-c3ccccn3)cc2)c2ccc(O)cc2N1	65397063	DERMASMHNSKTTM-QGZVFWFLSA-N	316.360	3.928	0	50	DHAA	
Cc1cc(=O)oc2cc(CN(C)[C@H](C)c3ccccn3)ccc12	67514300	WKAUXKDZWDSAER-CQSZACIVSA-N	308.381	3.689	0	50	DHAA	
Cc1ocnc1C(=O)N1CCC[C@H](CCc2ccc(F)cc2)C1	71589479	MDYPGNMZYVLGTA-OAHLLOKOSA-N	316.376	3.607	0	50	DHAA	
COc1ccccc1/C=C/CN1CCC(c2ccncc2)CC1	72427413	TZWHHKAHZXKFAS-GQCTYLIASA-N	308.425	3.983	0	50	DHAA	
Fc1ccc(N2CCC(N[C@H]3CC[C@@H]4CCC[C@@H]43)CC2)cc1	77287864	MVGDAROFGGSABP-JVPBZIDWSA-N	302.437	3.963	0	50	DHAA	
CC[C@H]1COCCN1C(=O)Nc1ccccc1-c1ccccc1	77356650	XWXQIJXISALCRU-INIZCTEOSA-N	310.397	3.996	0	50	DHAA	
COc1ccc(C(=O)C(C)(C)N[C@@H](C)Cc2ccccc2)cc1	96027149	MSBQBSYIMYLSRS-HNNXBMFYSA-N	311.425	3.877	0	50	DHAA	
Cn1c(-c2nc(C3CCOCC3)no2)c(Cl)c2ccccc21	113747912	YJLZQRJTIHMYRA-UHFFFAOYSA-N	317.776	3.776	0	50	DHAA	
O=C(Nc1n[nH]c2cccc(F)c12)c1ccc2c(c1)C=CCC2	170612257	BEZGDURAIQSGKU-UHFFFAOYSA-N	307.328	3.914	0	50	DHAA	
CC1(C)CCCC[C@H]1NC(=O)N1CCC(C(F)(F)F)CC1	176797684	JIPZPOXHVNLYFU-GFCCVEGCSA-N	306.372	3.939	0	50	DHAA	
CC[C@@H](NC(=O)N1CCc2cc(OC)ccc21)c1cccs1	195153548	YWKNPZSVQVZTTJ-CQSZACIVSA-N	316.426	3.980	0	50	DHAA	
O=C(O)c1cccc(NC(=O)[C@@H]2CCC[C@@H](C(F)(F)F)C2)c1	262309636	POFLMAUODDHNMA-MWLCHTKSSA-N	315.291	3.692	0	50	DHAA	
C[C@@H]1C[C@@H]1c1ccc(CN[C@H]2CCCO[C@@H]2c2ccncc2)o1	275648225	UDEQUDWQRAOWIN-JYYRGQEPSA-N	312.413	3.808	0	50	DHAA	
Cc1nccn1C[C@H]1CCCN1Cc1cc(-c2ccccc2)on1	284950481	JBNYXUUGYQFKQL-GOSISDBHSA-N	322.412	3.511	0	50	DHAA	
c1ccc(-c2cc3c(NCc4ccon4)ncnc3s2)cc1	301453209	AVPVGGHPXMJQFR-UHFFFAOYSA-N	308.366	3.958	0	50	DHAA	
c1coc(-c2cc(-c3nc([C@H]4CCc5ccccc54)no3)n[nH]2)c1	356555671	WRWDHIRXEZXCHT-ZDUSSCGKSA-N	318.336	3.798	0	50	DHAA	
CCc1ccc(C(C)(C)C(=O)N2CC[C@@]3(CCCOC3)C2)cc1	375317273	GKTNIDFYWGTTKE-FQEVSTJZSA-N	315.457	3.556	0	50	DHAA	
O=C(O)[C@@H](NCc1ccccc1)c1ccccc1C(F)(F)F	381486785	JKPHVXSURQNOOJ-AWEZNQCLSA-N	309.287	3.621	0	50	DHAA	biogenic
COc1cc(F)cc(C[C@@H](C)N[C@@H](C)c2cc(OC)ccn2)c1	926555342	NFSZFHNZYVWSSH-OLZOCXBDSA-N	318.392	3.520	0	50	DHAA	
CSc1ccc2nc(N[C@H](C)c3n[nH]c(C)n3)cc(C)c2c1	1529100744	YUZZQQNRESOJDP-SNVBAGLBSA-N	313.430	3.865	0	50	DHAA	
COC1CCC(N[C@@H](c2ccccc2)c2cscn2)CC1	1775993463	RITHEZXNQCHDRM-DQPZFDDXSA-N	302.443	3.780	0	50	DHAA	
Cc1nc(-c2cccc(NCc3c4c(nn3C)CCC4)c2)[nH]c1C	1875283871	GYHCGTNDVYMMOI-UHFFFAOYSA-N	321.428	3.528	0	50	DHAA	
O=C(O)c1ccc(NC(=O)c2ccnc(-c3ccccc3)c2)cc1	1875358096	JCFYDRAXCAPTJB-UHFFFAOYSA-N	318.332	3.699	0	50	DHAA	
Cc1cccc(C)c1CN[C@@H](C)c1ccc(-n2ccnc2)nc1	2325788476	ITFQNHQOFFUTDM-INIZCTEOSA-N	306.413	3.735	0	50	DHAA	
Cc1cccc(CNC(C)(C)c2nc(-c3cccs3)n[nH]2)c1	2325802378	CUCRNRWVPZOBDK-UHFFFAOYSA-N	312.442	3.867	0	50	DHAA	
N[C@@H]1CCOc2c(-c3cnc(-c4ccccc4)nc3)cccc21	2325859982	SKLBFWIZYYWTDD-QGZVFWFLSA-N	303.365	3.593	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)Nc3ncccn3)sc2c1	475429	UXQRLRIGOUSOII-UHFFFAOYSA-N	303.774	3.905	0	50	DHAA	
Cc1ccc(C)c([C@H]2CC(=O)Nc3cc4c(cc32)OCCO4)c1	613526	QFZOVXHGXOSEJB-CQSZACIVSA-N	309.365	3.549	0	50	DHAA	
CCCN1C(=O)O[C@](C)(CC(C)(C)c2ccccc2)[C@]1(C)O	1430563	JUCUOVDLCTWYDP-MSOLQXFVSA-N	305.418	3.684	0	50	DHAA	
FC(F)(F)c1nnc2sc(-c3ccc(Cl)cc3)nn12	2216218	RPVNAYJLGIOPHR-UHFFFAOYSA-N	304.684	3.525	0	50	DHAA	
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccn1	2921534	BLVRMGRPFNQVBT-UHFFFAOYSA-N	302.377	3.608	0	50	DHAA	
Cc1ccc(N2C(=O)C(=N)N(c3cccc(Cl)c3)C2=O)cc1	4795980	KGQPTYWFSHJWTM-UHFFFAOYSA-N	313.744	3.599	0	50	DHAA	
COc1cccc(N2CCN(C/C=C/c3ccccc3)CC2)c1	6667471	DFPZHKCOGKTTJW-RMKNXTFCSA-N	308.425	3.531	0	50	DHAA	
CCCN1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1	6730438	ITRBHSDHGQXVDQ-UHFFFAOYSA-N	316.232	3.553	0	50	DHAA	
CC1=C(C)C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@@H](C(=O)O)C1	6848948	OCJGRKZKQSBPLD-SJORKVTESA-N	313.397	3.561	0	50	DHAA	
CCCn1ncc2nc(-c3c(C)cc(C)cc3-n3cccn3)[nH]c21	20601548	BFFUFGNMAPQFMJ-UHFFFAOYSA-N	320.400	3.639	0	50	DHAA	
Cc1cc([C@H]2CCCN2C(=O)Cc2ccccc2Cl)no1	21718883	LJXHONKYYPKJBL-OAHLLOKOSA-N	304.777	3.543	0	50	DHAA	
O=Cc1c(Cl)cc(Br)c(Br)c1F	36532833	ISHTYTMABJBHFC-UHFFFAOYSA-N	316.351	3.817	0	50	DHAA	
COC1CCC(C(=O)N(Cc2ccco2)[C@H](C)C(C)C)CC1	55211181	IFWAZSHRYSQJSX-QQFBHYJXSA-N	307.434	3.858	0	50	DHAA	
CCn1ncnc1CN(C)[C@@H](CCC(C)C)c1ccccc1	55254791	IKDOJXJOLDWWSU-KRWDZBQOSA-N	300.450	3.907	0	50	DHAA	
Cc1cc(C)n(CC2(Cn3ccnc3-c3ccc(C)o3)CC2)n1	67974077	CBEVWEBUFBJVTM-UHFFFAOYSA-N	310.401	3.745	0	50	DHAA	
CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1ccccc1Cl	72117421	QUZRUZTZASOWCX-LLVKDONJSA-N	303.793	3.766	0	50	DHAA	
c1ccc(CCn2nc(C3CCCC3)nc2-c2ccon2)cc1	96163798	KXRWYDDMEIPRBP-UHFFFAOYSA-N	308.385	3.833	0	50	DHAA	
CCc1nc(C)c(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)o1	97360274	AGGXDOLCLUMDBF-UHFFFAOYSA-N	323.396	3.832	0	50	DHAA	
Cc1cc([C@@H]2CCCCN2C(=O)c2cc(CC(C)C)on2)no1	243892775	ALCCLQJZENLEBI-INIZCTEOSA-N	317.389	3.537	0	50	DHAA	
Cc1ccc(S(=O)(=O)Cc2cc(C(C)(C)C)on2)cc1C	295131997	CMBIINVMEQHSEN-UHFFFAOYSA-N	307.415	3.563	0	50	DHAA	
CCCc1nc(C)c(CNC(=O)Nc2ccnn2C(C)C)s1	299782907	WEVHINAAIZJFJH-UHFFFAOYSA-N	321.450	3.503	0	50	DHAA	
Cn1nc2ccccc2c1C(=O)N1CC2(CCC2)[C@H]1c1ccco1	456550686	BHWZVSDKXYOCNK-QGZVFWFLSA-N	321.380	3.534	0	50	DHAA	
COCc1csc(/C=C/c2ncc(C(=O)O)c(C(C)C)n2)c1	656612680	JIZPRRUOTIUCIZ-SNAWJCMRSA-N	318.398	3.677	0	50	DHAA	
COc1cccc2ccc(NCC3(N(C)C)CCCCC3)nc12	1529174518	XGFGQTUOBYETCI-UHFFFAOYSA-N	313.445	3.920	0	50	DHAA	
Fc1ccccc1OC1CCN(CCCn2cccc2)CC1	1529196376	YWWPXKBQZGFQCX-UHFFFAOYSA-N	302.393	3.561	0	50	DHAA	
Cc1ccnc([C@@H](NC(=O)c2ccsc2C(F)F)C2CC2)n1	1614998816	FRLGLBGCQIBJID-NSHDSACASA-N	323.368	3.665	0	50	DHAA	
O[C@@H]1CCCN(Cc2scnc2C2CC2)c2ccccc21	1616023248	YEHPPRGNUNIKFV-OAHLLOKOSA-N	300.427	3.854	0	50	DHAA	
CCC(C)(CC)c1noc([C@H]2CCCN(C(=O)C(C)(C)C)C2)n1	1616036028	DLZVYQRGSDKKNL-ZDUSSCGKSA-N	321.465	3.899	0	50	DHAA	
CC(C)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](F)C2)c1	1655912971	QKAWQVGJXOSPPS-GFCCVEGCSA-N	319.829	3.586	0	50	DHAA	
O=C(c1ccc(-c2cc(Cl)c(O)cc2F)cc1)c1ncc[nH]1	1772703121	VPFAAVHOKHJDJV-UHFFFAOYSA-N	316.719	3.806	0	50	DHAA	
O=c1oc(-c2ccccc2Cl)nc2c1cnn2-c1ccccc1	61473	VVPBFKKLJUKGSU-UHFFFAOYSA-N	323.739	3.694	0	50	DHAA	
Cc1ccc(C(C)C)c(OC[C@H](O)CN2CCC(C)CC2)c1	124619	FUDFJBHPFJYIJY-QGZVFWFLSA-N	305.462	3.590	0	50	DHAA	
CN1CCN(c2cc(-c3ccccc3)nc3ccccc23)CC1	135717	JZDZWTQFXWJFLK-UHFFFAOYSA-N	303.409	3.654	0	50	DHAA	
Cc1cc(O)c(NC(=O)c2ccc(Br)o2)cc1C	172770	TVVUOIPSTCMMLH-UHFFFAOYSA-N	310.147	3.617	0	50	DHAA	aggregator
Cc1ccsc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O	202376	PFGFGAUMHNWDAQ-XYOKQWHBSA-N	318.785	3.807	0	50	DHAA	
O=C1C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1	229198	AIALJBGWBQPRBW-GFCCVEGCSA-N	317.747	3.601	0	50	DHAA	
CC(=O)Nc1cc2c(cc1Br)-c1ccccc1C2=O	398742	UMMCHZJGWRQRDP-UHFFFAOYSA-N	316.154	3.619	0	50	DHAA	
Cc1cc(C)cc(C(=O)NC(=S)Nc2ccccc2F)c1	505886	AULFMIKMSGFDCB-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
O=C1S/C(=C\c2ccco2)C(=O)N1CCCc1ccccc1	1126095	QYMBNKJCFSTIAQ-QINSGFPZSA-N	313.378	3.949	0	50	DHAA	
CC(C)(C)c1ccc(NC(=S)NC(=O)c2ccoc2)cc1	2532425	RVILHASRSVHLNV-UHFFFAOYSA-N	302.399	3.704	0	50	DHAA	
Cc1nn(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1Cl	2764547	DLIXNWCWKRAIQV-UHFFFAOYSA-N	318.591	3.941	0	50	DHAA	
COc1ccc(C(=O)Nc2ccc(OC(C)=O)cc2)cc1Cl	2868569	BWPFFWZCPCHUSV-UHFFFAOYSA-N	319.744	3.526	0	50	DHAA	
CCCCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1	2999970	YGDFOEDIFRTGLC-UHFFFAOYSA-N	319.426	3.975	0	50	DHAA	
Cc1cc(-c2ccc(Br)cc2)n2nc(C)cc2n1	4513170	FPESOCACLCATIM-UHFFFAOYSA-N	302.175	3.776	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)N2CCCc3ccccc32)cc1	4841458	LEDWMXVRWBLZAZ-UHFFFAOYSA-N	309.365	3.595	0	50	DHAA	
N=c1sc2cccc(Cl)c2n1C(=O)COc1ccccc1	5737597	QEZRTEJIABLWFO-UHFFFAOYSA-N	318.785	3.555	0	50	DHAA	
Cc1ccc(Oc2ncccc2CNC2CCSCC2)cn1	11668109	MSITXTGIQIVVRN-UHFFFAOYSA-N	315.442	3.563	0	50	DHAA	
CSCC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1	12204388	XKFUIFMPHUMDSK-MRXNPFEDSA-N	306.475	3.576	0	50	DHAA	
COc1ccccc1N1CCN(C[C@H](C)c2ccccc2)CC1	12383496	GWYZUWALQDLSLF-KRWDZBQOSA-N	310.441	3.621	0	50	DHAA	
Cc1cc(C)c(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)o1	12442862	BQQVQGSPSBRNHQ-MRXNPFEDSA-N	316.376	3.752	0	50	DHAA	
CC(C)c1ccc(C(=O)Nc2cccc(C(=O)N(C)C)c2)cc1	13627163	QQYAZDCISMIHHT-UHFFFAOYSA-N	310.397	3.764	0	50	DHAA	
CC1=C(C)C[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2C1	15768265	AJQUBZOGUDYWCL-KBPBESRZSA-N	323.314	3.941	0	50	DHAA	in-vitro
CN(Cc1cccc(Br)c1)C[C@H](O)c1ccccc1	23280603	WPPWVYGBQHNTDV-INIZCTEOSA-N	320.230	3.615	0	50	DHAA	
COCCC[C@H]1CCCCN1C(=O)Nc1ccc(N(C)C)cc1	82125294	OGJKWBSXRVSWDQ-QGZVFWFLSA-N	319.449	3.566	0	50	DHAA	
CCN(CCc1nccs1)C(=O)Nc1cccc2[nH]ccc12	150881137	ILPOLLJSTCFCAR-UHFFFAOYSA-N	314.414	3.721	0	50	DHAA	
Cc1cc2c(N3CCC(Cc4ccccc4)CC3)ncnc2[nH]1	169817032	MEILTCMEGGVKGN-UHFFFAOYSA-N	306.413	3.725	0	50	DHAA	
C[C@@H](c1cccc(-c2ccc(CC(=O)O)cn2)c1)N1CCCC1	216001574	OUIONTSIAIGJMP-AWEZNQCLSA-N	310.397	3.533	0	50	DHAA	
O=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCCC[C@@H]2c2ccco2)C1	245750715	TYZHYOUHHRNXQB-RRFJBIMHSA-N	319.401	3.614	0	50	DHAA	
Cc1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2c2ccc(F)cc2)no1	252475302	XSQMGHYNCJEZQN-ZOBUZTSGSA-N	314.360	3.589	0	50	DHAA	
Cc1nc(-c2noc([C@H]3CC(C)(C)Oc4ccccc43)n2)co1	333758306	CDXCYPMVPTZGCQ-LBPRGKRZSA-N	311.341	3.726	0	50	DHAA	
O=C(N[C@@H](c1cccc(Cl)c1)C1CCCC1)c1cnc[nH]1	434420144	DGXPNYXKWITPMC-OAHLLOKOSA-N	303.793	3.724	0	50	DHAA	
CCOc1nccc(C)c1C(=O)N1CCC[C@H](C(C)C)CC1	622374605	VGKFVSICZCRBAO-HNNXBMFYSA-N	304.434	3.687	0	50	DHAA	
OCCn1nc(C2CC2)nc1-c1cccc(-c2cccc(F)c2)c1	670446657	OBSMYRJIXOJRNW-UHFFFAOYSA-N	323.371	3.621	0	50	DHAA	
Cc1cccc(-c2nnc([C@@H](C)N(C)Cc3cccnc3)o2)c1	768660306	RZXZVVQORYDZOP-CQSZACIVSA-N	308.385	3.633	0	50	DHAA	
C[C@]1(O)CCN(c2ccc(Cl)cn2)C[C@H]1Cc1ccccc1	1565506961	QVPYDNDCZAHCGL-QAPCUYQASA-N	316.832	3.555	0	50	DHAA	
O=C(Nc1ccc2ccccc2c1)[C@H]1CC2(CO1)CC(F)(F)C2	1875352505	JSQVMEPLCQCZFD-OAHLLOKOSA-N	317.335	3.983	0	50	DHAA	
O=S(=O)(Nc1ccccc1C(F)(F)F)c1cccs1	39134	STKYCWSHQOPLDN-UHFFFAOYSA-N	307.318	3.568	0	50	DHAA	
Cc1cc(OC(=O)[C@@H]2COc3ccccc3O2)cc(C)c1Cl	118104	DOZCTWZPVHWVBV-HNNXBMFYSA-N	318.756	3.702	0	50	DHAA	
CC(=O)c1ccc(OC(=O)COc2c(C)ccc(C)c2C)cc1	148552	HLXDWKKQIFPHBX-UHFFFAOYSA-N	312.365	3.799	0	50	DHAA	
COc1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1Cl	367851	BLUWITQWEDYYLY-UHFFFAOYSA-N	312.152	3.960	0	50	DHAA	
COc1ccc(OC(=O)[C@H](C)Oc2cccc(C)c2C)cc1	463678	ABNXXEVGFDJIDO-AWEZNQCLSA-N	300.354	3.685	0	50	DHAA	
O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1ccccc1	572005	VURYVGPHZCPPNR-UHFFFAOYSA-N	317.772	3.802	0	50	DHAA	
O=C(c1nc2ccccc2s1)N1CC[C@@H](c2ccccc2)C1	618829	DGMFYWKNSGUUIK-CQSZACIVSA-N	308.406	3.926	0	50	DHAA	
Sc1nnc(-c2ccncc2)n1-c1cccc2ccccc12	5927664	UYXBCIRWCFDBRV-UHFFFAOYSA-N	304.378	3.771	0	50	DHAA	
CSc1ccccc1C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1	13668313	DRHNEZLSSKRTHV-HUUCEWRRSA-N	320.502	3.506	0	50	DHAA	
Fc1ccc(-c2n[nH]cc2CNCCCCc2ccccn2)cc1	55212168	RIVFHVLHVFSPBI-UHFFFAOYSA-N	324.403	3.723	0	50	DHAA	
CC[C@H](C)N(Cc1ccncc1)C(=O)c1ccc(F)c(OC)c1	65528476	MPIGOBBDIMHRGA-ZDUSSCGKSA-N	316.376	3.670	0	50	DHAA	
Cc1cc(C)cc(C(=O)N2CC[C@@H](c3ccccc3C(=O)O)C2)c1	72161758	RKBCBNKRKYKIAH-OAHLLOKOSA-N	323.392	3.631	0	50	DHAA	
CCCc1nnc(N2CCC(Oc3ccccc3Cl)CC2)o1	95352893	KGXLIPZXGBUITK-UHFFFAOYSA-N	321.808	3.723	0	50	DHAA	
CC(C)(C)c1csc(CNC(=O)C2CCC(F)(F)CC2)n1	130411987	RAVCUBKCQBONSB-UHFFFAOYSA-N	316.417	3.882	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)[C@@H]1CC(c2ccc(F)cc2)=NO1	137793718	UGTPTGARLCSILQ-HNNXBMFYSA-N	318.735	3.611	0	50	DHAA	
CCc1cnc(NC(=O)N[C@H](c2nc(C)cs2)C2CC2)s1	174226700	NAJAQFWXGIGZPP-NSHDSACASA-N	322.459	3.743	0	50	DHAA	
Cc1cccc2[nH]cc(CC(=O)Nc3cnn([C@H](C)C4CC4)c3)c12	186423811	KHLRJKJGNFXBMC-CYBMUJFWSA-N	322.412	3.825	0	50	DHAA	
CCC[C@@H]1C=CCN1C(=O)c1cnc(C)nc1-c1ccccc1	216471263	JTFFCPSFAPMWPB-MRXNPFEDSA-N	307.397	3.633	0	50	DHAA	
C[C@H]1SCCN(Cc2cnc(Cl)cn2)[C@@H]1c1ccccc1	225574000	VWRDNWUQGFJJIE-WBMJQRKESA-N	319.861	3.809	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)CN1CCC[C@H]1c1ccsc1	252452429	HZBZDYJCDBNHFG-HOTGVXAUSA-N	306.475	3.676	0	50	DHAA	
Cc1cc([C@H]2CCCCN2Cc2cc(-c3cccnc3)no2)no1	252499221	RXJUUQVVXKTZCD-GOSISDBHSA-N	324.384	3.760	0	50	DHAA	
CC(C)[C@@H](C)C(=O)Nc1nnc(C2(c3ccccc3)CC2)s1	252502395	UPSZKOSPFOHUKT-GFCCVEGCSA-N	315.442	3.849	0	50	DHAA	
Cc1n[nH]c(C2CC2)c1C(=O)N[C@H](CC(C)C)c1cccnc1	299755346	HUHLVQZKPLPBFZ-OAHLLOKOSA-N	312.417	3.508	0	50	DHAA	
CSCc1ccc(C(=O)NCCc2nc(C(C)C)cs2)o1	299793522	JMNYALOCOVFYHS-UHFFFAOYSA-N	324.471	3.695	0	50	DHAA	
Nc1c(-c2nc3ccccc3[nH]2)c(O)cn1Cc1ccccc1F	409413020	QJQGUYCYEGAQTA-UHFFFAOYSA-N	322.343	3.507	0	50	DHAA	
Cc1nc(C)c(C(=O)N[C@@H](CC(C)(C)C)c2cccnc2)o1	534574420	FOCAOJCPKGVRPF-AWEZNQCLSA-N	301.390	3.594	0	50	DHAA	
COc1cccc(CN2CCC[C@](CO)(C(C)C)C2)c1Cl	660643784	WOWXYBSMUYIAQI-KRWDZBQOSA-N	311.853	3.579	0	50	DHAA	
Clc1ccc2c(c1)CC[C@H]2Sc1nc2cncnc2[nH]1	795229321	YLNIMPKGDOLGIZ-GFCCVEGCSA-N	302.790	3.786	0	50	DHAA	
Cc1nc(-c2cccc(CNc3nnc(C)c(C)n3)c2)cs1	894648162	GDKGCKDSNCTQAA-UHFFFAOYSA-N	311.414	3.532	0	50	DHAA	
C[C@H](NC[C@@H]1c2ccccc2C(=O)N1C)c1coc2ccccc12	926766683	YTAXRGVGAFFEBC-SCLBCKFNSA-N	320.392	3.910	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)C[C@H]1CCCCN1C	952863704	VXEHXBUGWBDRRO-CYBMUJFWSA-N	324.852	3.942	0	50	DHAA	
CCCc1cc(CNCc2ccc(OC)c(OC)c2Cl)on1	952968338	JDFHDYFZPSMVQA-UHFFFAOYSA-N	324.808	3.588	0	50	DHAA	
C=CC(=O)Nc1ccc(C(=O)NC(C)(C)C2CCCCC2)cc1	1318218729	YWKPCXICAHSVQB-UHFFFAOYSA-N	314.429	3.900	0	50	DHAA	
Fc1ccc(N2CCC(N3CCC(F)(F)CC3)CC2)cc1F	1506419370	OSRJAGBQGQJQLS-UHFFFAOYSA-N	316.342	3.665	0	50	DHAA	
O=C(Cc1nc(C2CC2)cs1)N1CCC[C@H]1c1ccccc1	1616040467	LSORGCSVNQAGEH-INIZCTEOSA-N	312.438	3.927	0	50	DHAA	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)O[C@@H]2CCCc3nccnc32)o1	2325760335	UOEQTTMLYVQWKL-LYMFCSOPSA-N	324.380	3.827	0	50	DHAA	
c1cnc2nc(Nc3ccc(N4C[C@H]5CC[C@H]4C5)cc3)ncc2c1	2325792805	NDXQIUIOYHRLNB-GUYCJALGSA-N	317.396	3.757	0	50	DHAA	
COC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1	64042	INVNPXBLEIKLJV-DHZHZOJOSA-N	315.756	3.779	0	50	DHAA	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCC1	137067	CVHAGXMPMIKOKO-VIFPVBQESA-N	302.201	3.820	0	50	DHAA	
CC(=O)N[C@]1(c2ccccc2)CCN(C)[C@@H](c2ccccc2)[C@@H]1C	184979	LTMCHGVWSAGBIT-ZLGUVYLKSA-N	322.452	3.731	0	50	DHAA	
Clc1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1	205842	MTMRFSNBFQSPRC-UHFFFAOYSA-N	300.701	3.786	0	50	DHAA	
COc1ccccc1CC(=O)NCC1(c2ccccc2)CCCC1	377264	JCYNOXMYFXOKEI-UHFFFAOYSA-N	323.436	3.866	0	50	DHAA	
COc1ccccc1-n1nc(-c2ccc(C)cc2)cc1C(=O)O	732380	DGFFPYAXPYZIGP-UHFFFAOYSA-N	308.337	3.555	0	50	DHAA	
CC(C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1	860020	BRFSDCKNFZPNGD-GJZGRUSLSA-N	321.804	3.813	0	50	DHAA	
CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=O)c2)cc1	1059527	UBZNHVGVFJYNSN-UHFFFAOYSA-N	317.410	3.597	0	50	DHAA	
O=C(NCCOCc1ccccc1)c1cccc2ccccc12	2227450	WMDNMZHHSDYISE-UHFFFAOYSA-N	305.377	3.786	0	50	DHAA	
COc1cc(C(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC	4010885	VODMLTLHJYJIBF-UHFFFAOYSA-N	315.369	3.582	0	50	DHAA	
CCCCNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1	12138640	GWNYBBWHBXFENZ-UHFFFAOYSA-N	311.385	3.861	0	50	DHAA	
Cc1cccc(N2CCN(Cc3ccc(F)c(F)c3)CC2)c1C	55544098	UCAFZLNMXMMDMF-UHFFFAOYSA-N	316.395	3.904	0	50	DHAA	
COc1ccccc1[C@H](C)N(C)C(=O)Cc1ccc(F)cc1C	67771854	HISSEKHENQBDKL-AWEZNQCLSA-N	315.388	3.905	0	50	DHAA	
COc1ccc(OC)c([C@@H]2CCN(c3ccc4cc[nH]c4n3)C2)c1	72158881	OVKZYLDQWZUUGD-CQSZACIVSA-N	323.396	3.574	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)N1CCCN(C2CCCC2)CC1	77407873	XJUQXAWHGCLCGR-UHFFFAOYSA-N	320.864	3.739	0	50	DHAA	
CC[C@H](C)c1ccc(NC(=O)NCCCc2ncc[nH]2)cc1	97446932	WKRCFGFTPZKTKY-ZDUSSCGKSA-N	300.406	3.678	0	50	DHAA	
COc1ccccc1-c1noc(C[C@H]2OCCc3ccccc32)n1	115177884	FVSMDRLGXHMLGJ-QGZVFWFLSA-N	322.364	3.602	0	50	DHAA	
Cc1ccc(O)c(C(=O)N(Cc2cccnc2)Cc2ccco2)c1	121341435	VJMBKYUDWAQMPS-UHFFFAOYSA-N	322.364	3.531	0	50	DHAA	
Cc1cc(O)nc([C@@H](C)Sc2nc(C)c(C)n2CC(C)C)n1	155905200	FMXDYKJLZVBSHY-CYBMUJFWSA-N	320.462	3.813	0	50	DHAA	
C[C@H](c1ccc(F)cc1)N(C)C(=O)CC[C@@H](N)c1ccccc1	170621408	MCIITRZBDQVJDK-RDTXWAMCSA-N	314.404	3.825	0	50	DHAA	
C[C@@H](Nc1ccc(NC(=O)c2cccs2)cc1)c1cnccn1	184995762	BTGVOLNQDNMGEF-GFCCVEGCSA-N	324.409	3.964	0	50	DHAA	
Cc1cccc2nc(C3CCN(CC4=CCCOC4)CC3)oc12	188885710	QNEOCOFMBYZBGA-UHFFFAOYSA-N	312.413	3.662	0	50	DHAA	
CSCCCN[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1	192090870	JBHICXBCEKWLAX-KGLIPLIRSA-N	303.830	3.652	0	50	DHAA	
COc1ccc([C@@H](Nc2ncnc3onc(C)c23)C(C)C)cc1	193383435	JCVFEUMKYVMQKR-HNNXBMFYSA-N	312.373	3.744	0	50	DHAA	
O=C(C[C@@H]1CCCCO1)N(Cc1ccsc1)c1cccnc1	193504912	OZWDHJADSZIVET-INIZCTEOSA-N	316.426	3.636	0	50	DHAA	
C[C@H](NCCc1nccn1Cc1ccccc1)c1cccc(O)c1	194844108	MZUOWQLXOFRILY-INIZCTEOSA-N	321.424	3.530	0	50	DHAA	
CC(C)CCn1ccc(N[C@@H](c2ncc[nH]2)c2cccs2)n1	195099493	BQZDMHXJSINWHL-OAHLLOKOSA-N	315.446	3.915	0	50	DHAA	
CC(C)n1nccc1[C@H]1OCC[C@@H]1NCc1cccc2cc[nH]c12	284650017	GEBNEYVFJJYVMR-LPHOPBHVSA-N	324.428	3.565	0	50	DHAA	
Cc1ccc2c(c1)SCCCN2C(=O)c1nc(C)oc1C	328599245	QWAGVBREQODFHE-UHFFFAOYSA-N	302.399	3.742	0	50	DHAA	
Cc1[nH]nc(C(=O)N[C@H]2CCCc3sc(Cl)cc32)c1C	331426189	IGXOZOIZUQWJDA-JTQLQIEISA-N	309.822	3.549	0	50	DHAA	
CCC(CC)n1ncc(C(=O)N[C@@H](C)c2ccc(F)cn2)c1C	888094496	VUWHFHBTORAQSE-NSHDSACASA-N	318.396	3.578	0	50	DHAA	
CC(C)Cc1coc(NC(=O)c2nsc3ccccc23)n1	899953504	CRJBHSKJZGGHHF-UHFFFAOYSA-N	301.371	3.735	0	50	DHAA	
CCc1nc(C)c(C(=O)Nc2onc(C)c2-c2ccccc2)o1	1506416744	LICXGOUYRIICEE-UHFFFAOYSA-N	311.341	3.761	0	50	DHAA	
Cc1cccc(Cc2nnc(NC(=O)[C@H]3CC34CCC4)s2)c1	1529110766	OQQROLQHRHBHBI-CYBMUJFWSA-N	313.426	3.566	0	50	DHAA	
Cc1ccc2c(C)cc(N3CCC[C@@H](c4nc[nH]n4)C3)nc2c1C	1704300205	ZFUOOJJLSRWQOO-OAHLLOKOSA-N	321.428	3.662	0	50	DHAA	
C[C@H]1CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1	64820	MCDNYNGKIBZLEX-JTQLQIEISA-N	302.201	3.631	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1	128882	CXVOXSAHGRZHDN-UHFFFAOYSA-N	303.745	3.769	0	50	DHAA	
CC(=O)Nc1ccc([C@]2(C)NN=C(c3ccccc3)S2)cc1	432545	JAHNAYUFSWJFQN-QGZVFWFLSA-N	311.410	3.516	0	50	DHAA	
CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCCO3)ccc21	2836813	VNCMYEDNSOVUIC-SFHVURJKSA-N	308.381	3.932	0	50	DHAA	
Cc1c(Cl)cccc1NC(=O)Nc1ccc(CC(=O)O)cc1	2856935	OLAPPHSTYCSQGJ-UHFFFAOYSA-N	318.760	3.920	0	50	DHAA	
CCCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21	2873733	KVWMLTKRAIYTSM-UHFFFAOYSA-N	307.397	3.685	0	50	DHAA	
O=C(/C=C/c1ccc(F)cc1)NCCSc1ccccc1	2978672	VYKOSVCQOUYGMJ-DHZHZOJOSA-N	301.386	3.747	0	50	DHAA	
C[C@H](NC(=S)C(=O)Nc1ccc(Cl)cc1)c1ccccc1	4813510	BNCWPFBNROJLPA-NSHDSACASA-N	318.829	3.957	0	50	DHAA	
O=C(Cc1ccc(F)cc1)Nc1ccccc1OC(F)(F)F	9314140	SZVVFCZUOOAIHC-UHFFFAOYSA-N	313.250	3.906	0	50	DHAA	
Cc1ccsc1C(=O)[C@@H]1CCCN(Cc2ccc(O)cc2)C1	11815018	WSORWUCARJFHLM-OAHLLOKOSA-N	315.438	3.857	0	50	DHAA	
Fc1ccc([C@@H]2CCCCN2Cc2nc(CC3CC3)no2)cc1	13594439	PGOFEELMHBRVSD-INIZCTEOSA-N	315.392	3.888	0	50	DHAA	
CCOc1ccc(CN(Cc2nc(CC)[nH]c2C)C2CC2)cc1	63871676	PJCWQUYUMJJGAO-UHFFFAOYSA-N	313.445	3.844	0	50	DHAA	
Cc1ccc(-c2ccc(-c3nnco3)cc2)c(-n2cccn2)c1	65527417	MDQIIRISEURWIC-UHFFFAOYSA-N	302.337	3.898	0	50	DHAA	
O=C(c1cscn1)N1CCC[C@H](CCc2ccc(F)cc2)C1	71770869	GMFMMVMRMGXXMC-CQSZACIVSA-N	318.417	3.767	0	50	DHAA	
CC[C@H]1c2cccn2CCN1C(=O)c1cc(Cl)ccc1F	77424825	MFBHPUPAXBJJCL-AWEZNQCLSA-N	306.768	3.888	0	50	DHAA	
CCSc1ccc(C(=O)N2CCC[C@H](c3ncc[nH]3)C2)s1	77536435	XAEITHFSGQNJQC-NSHDSACASA-N	321.471	3.603	0	50	DHAA	
COCCC[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2C)C1	82083213	KVHQXSWZTIXQOY-AWEZNQCLSA-N	309.837	3.927	0	50	DHAA	
COC(=O)c1sc(Nc2c(C)cccc2C(C)C)nc1N	169811210	LPTYYQFDDMPFNY-UHFFFAOYSA-N	305.403	3.687	0	50	DHAA	
CCOc1ccccc1-c1nnc(SC[C@@H]2CC[C@@H](C)O2)o1	170608246	XBXBHKPWDBBEMX-NEPJUHHUSA-N	320.414	3.795	0	50	DHAA	
C[C@@H]1CCC[C@H](OCc2cccc(NC(=O)CCC(=O)O)c2)C1	179077490	LJJRRXQNTKJCRL-CJNGLKHVSA-N	319.401	3.585	0	50	DHAA	
CCC[C@H]1CCCCN1C(=O)NCc1ccc([C@@H](C)O)cc1	185830065	KMOHHYGOCMRMLS-PBHICJAKSA-N	304.434	3.604	0	50	DHAA	
C[C@@H](c1cccnc1)N1CCC[C@@H](c2cc(C(F)(F)F)[nH]n2)C1	229923051	KKOOIDKFASFXOP-WCQYABFASA-N	324.350	3.764	0	50	DHAA	
CC(C)c1cc(NC(=O)N2Cc3ccccc3OC[C@@H]2C)no1	272767013	BJQPALKYLVQVPQ-LBPRGKRZSA-N	315.373	3.613	0	50	DHAA	
CSCc1cccnc1C(=O)NCc1ccc(Cl)s1	352616720	VOVHZZCWYZPRKV-UHFFFAOYSA-N	312.847	3.590	0	50	DHAA	
CCc1ccnc(C(=O)Nc2cc(-c3ncc[nH]3)ccc2C)c1	373659483	KKDJWKVESKYJAU-UHFFFAOYSA-N	306.369	3.595	0	50	DHAA	
CS[C@@H]1CC[C@H](NC[C@@H](O)Cc2ccc3ccccc3c2)C1	819112662	HHSGVWGFDSMPAV-GBESFXJTSA-N	315.482	3.617	0	50	DHAA	
Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C2CC2)nn1	930403926	ULVQVHNEHAESFM-LLVKDONJSA-N	314.364	3.684	0	50	DHAA	
CCC[C@@H](NC(=O)c1cn(CCC)nc1C)c1cccs1	952989621	NTRNJCHCGWMNJH-CQSZACIVSA-N	305.447	3.934	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2ccc(Cl)cn2)C[C@H](C(C)C)O1	1857720291	NNWNLLTYUCFPFM-GDBMZVCRSA-N	324.852	3.791	0	50	DHAA	
C[C@H](NC(=O)c1c[nH]nc1-c1ccsc1)c1cccc(F)c1	1875348986	JMLNGKIRKYHGNH-JTQLQIEISA-N	315.373	3.768	0	50	DHAA	
c1cc(Sc2ccc(OC[C@H]3C[N@]3CC3CC3)cc2)ccn1	1875380910	DQCIWNWBVXOJDJ-QRWLVFNGSA-N	312.438	3.706	0	50	DHAA	
CC1CCN(C(=O)COc2ccc(-c3ccccc3)cc2)CC1	116488	WAJXZNIDAVZXJA-UHFFFAOYSA-N	309.409	3.991	0	50	DHAA	
O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1cccc(F)c1	430869	UNHWVTAOZKZCSC-ZROIWOOFSA-N	301.704	3.824	0	50	DHAA	
COc1cc(OC)cc(C(=O)Nc2ccccc2SC)c1	581757	JRENFJYPUFUWML-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
CCCCc1ccc(NC(=O)c2nn(C)c(C)c2Cl)cc1	2764065	HHVNSXDDCUNPBL-UHFFFAOYSA-N	305.809	3.977	0	50	DHAA	
COC(=O)c1c(NC(=O)CCc2ccc(C)o2)sc(C)c1C	2884733	TXLHNRLRGANSJF-UHFFFAOYSA-N	321.398	3.624	0	50	DHAA	
Cn1c(=S)[nH]c2c(c1=O)C1(CCCCC1)Cc1ccccc1-2	4006699	YSZVTPRQZBUTHR-UHFFFAOYSA-N	312.438	3.868	0	50	DHAA	
CCn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21	4385022	DUVHSQKYEXVOOX-ZDUSSCGKSA-N	323.371	3.716	0	50	DHAA	
Cc1ccc(-c2nn(-c3ccccc3)cc2CSC(=N)N)cc1	4724487	CMKIHTVZYQPCON-UHFFFAOYSA-N	322.437	3.974	0	50	DHAA	
CCC(=O)Oc1ccc2nc(-c3ccc(C)c(C)c3)oc(=O)c2c1	4828949	PGGUOGOQGDNJDX-UHFFFAOYSA-N	323.348	3.787	0	50	DHAA	
COc1ccc(CC[C@@H](C)NCCc2ccccc2F)cc1	4989467	BCIZWOFSFPFXGL-OAHLLOKOSA-N	301.405	3.988	0	50	DHAA	
CCc1ccc(NC(=O)[C@H]2CC(c3ccc(F)cc3)=NO2)cc1	5029684	GPIPYUSXHFATRP-QGZVFWFLSA-N	312.344	3.520	0	50	DHAA	
Cc1c(C(=O)CSc2ccc(Cl)cc2)sc2ncnn12	5534004	PKYMSBHZASMYRA-UHFFFAOYSA-N	323.830	3.728	0	50	DHAA	
CCCOc1ccccc1C(=O)Nc1ccc(NC(C)=O)cc1	6698049	VMDIWUAKOINBSP-UHFFFAOYSA-N	312.369	3.686	0	50	DHAA	
CCCN1CCN(C(=O)Nc2ccc([C@@H](C)CC)cc2)CC1	6741704	XZPBRIBOWWZQMC-HNNXBMFYSA-N	303.450	3.760	0	50	DHAA	
CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(CC)C1	12298107	FRHPKCMCJFZULK-YRVHBARZSA-N	301.430	3.755	0	50	DHAA	
O=C(CCCN1CCO[C@H](c2ccccc2)C1)c1ccccc1	15799823	NFGRWKJEEYJCIM-FQEVSTJZSA-N	309.409	3.723	0	50	DHAA	
Cc1c(C(=O)O)sc2ncnc(Nc3ccccc3F)c12	20328298	OAFNLUKMOUDJIV-UHFFFAOYSA-N	303.318	3.581	0	50	DHAA	
Cc1cc(C)n(C[C@@H](C)NC(=O)c2c(C)c(C)cc(C)c2C)n1	55308596	VVNAEJMLGBMONU-CQSZACIVSA-N	313.445	3.552	0	50	DHAA	
CCC12C[C@@H]3C[C@H](C1)CC(NC(=O)Nc1nc(C)ns1)(C3)C2	55370007	ATMCFZHBUGJVGW-RJAIZQQDSA-N	320.462	3.717	0	50	DHAA	
COCc1ccc(C(=O)N(C)[C@H](C)c2nc(C)sc2C)s1	67805650	WZMIOSJINXRMJA-SECBINFHSA-N	324.471	3.801	0	50	DHAA	
CCCn1cc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)c(C)n1	91519165	CRTJEFKRIDGSIH-KRWDZBQOSA-N	315.392	3.718	0	50	DHAA	
O=C(COc1ccc(Cl)cc1Cl)N[C@@H]1C[C@H]2CC[C@H]1C2	101671396	DAWKRZJWZRDNLA-OUJBWJOFSA-N	314.212	3.677	0	50	DHAA	
c1ccc(Nc2nc(CN3CCOCC34CCC4)cs2)cc1	135500468	LLJFEPUZERPVQX-UHFFFAOYSA-N	315.442	3.642	0	50	DHAA	
CCn1ccnc1CN(C)Cc1ccc([C@H]2CCCCO2)s1	216076851	GPMCIAUSKPEKNU-OAHLLOKOSA-N	319.474	3.838	0	50	DHAA	
CC[S@](=O)[C@@H]1CCC[C@@H](N[C@@H](C)c2ccc(F)c(F)c2)C1	221902753	WPTUSCVGQBFGFQ-KNLKSIEXSA-N	315.429	3.695	0	50	DHAA	
Cc1cn[nH]c1NC(=O)Nc1cccc(Cl)c1OC(C)C	225681680	ZYYGDRMPEGNLMO-UHFFFAOYSA-N	308.769	3.803	0	50	DHAA	
CC(C)(C)OC(=O)C(C)(C)c1nc(C2CCOCC2)cs1	225748106	BPXPZAMLGFAXJP-UHFFFAOYSA-N	311.447	3.656	0	50	DHAA	
CSc1ccccc1NC(=O)N(C)CCC[C@@H]1CCCO1	299780273	SECCPOLWSOGEMB-CYBMUJFWSA-N	308.447	3.831	0	50	DHAA	
CCCc1[nH]ccc1C(=O)N[C@](C)(CC)c1nc(C)cs1	421774220	LOLMSIILXSWVKS-MRXNPFEDSA-N	305.447	3.787	0	50	DHAA	
Cc1cccc(C[C@@]2(C)CCCN2Cc2ncccc2C(=O)O)c1	634697111	ANBRJLWYEKKDQF-HXUWFJFHSA-N	324.424	3.685	0	50	DHAA	
CCCc1onc(-c2sccc2Br)c1C(=O)O	675057539	IJFCDKMBQCBQEL-UHFFFAOYSA-N	316.176	3.816	0	50	DHAA	
CCC[C@@H](C(=O)Nc1c(C)nn(CCC)c1C)n1cccc1	1529120099	TWAZHIFANRQBOG-HNNXBMFYSA-N	302.422	3.691	0	50	DHAA	
CCSCc1nnc2sc(/C(C)=C/c3ccccc3)nn12	1776111056	RLROZQSCVBANQD-PKNBQFBNSA-N	316.455	3.999	0	50	DHAA	
CC(C)c1noc([C@H]2CCCN(c3cnc4ccccc4n3)C2)n1	1857675562	DGQSOJSFGSLYKU-ZDUSSCGKSA-N	323.400	3.520	0	50	DHAA	
Clc1cnccc1SC[C@]1(c2ccccc2)COCCO1	1875291615	GDJGNHBMSWNGMM-INIZCTEOSA-N	321.829	3.769	0	50	DHAA	
Cc1ccnc(Oc2ccc3c[nH]nc3c2)c1Br	1875342515	VCPAEEWVXIBDEX-UHFFFAOYSA-N	304.147	3.821	0	50	DHAA	
Clc1ccc(OC[C@@H]2C[N@]2C2CCC2)cc1N1CCCC1	1875380685	WIPMYNUOFBDKFB-VBKZILBWSA-N	306.837	3.556	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc3c(c2)CN(C)CC3)c(C)n1C1CC1	2325782319	NRPMOTYGQQJUND-UHFFFAOYSA-N	323.440	3.680	0	50	DHAA	
CC(C)c1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1	45569	HWTXWALTBDBCNM-GZTJUZNOSA-N	320.417	3.580	0	50	DHAA	
COc1cc(C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC	64365	ODRCEQRCKPMANV-UHFFFAOYSA-N	321.760	3.618	0	50	DHAA	
CCc1ccc(OCC(=O)Nc2cccc3ncccc23)cc1	360638	QFETWKOCLXNPKT-UHFFFAOYSA-N	306.365	3.815	0	50	DHAA	
CC[C@H](C)OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(C)cc1	4819616	TYGPEXZRJYGQCT-BHYGNILZSA-N	315.413	3.858	0	50	DHAA	
N=C1NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)S1	5027409	GCQHVQGASMWKHJ-KPKJPENVSA-N	304.758	3.739	0	50	DHAA	
CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1F	6702787	PYLVLNYSXQRBGW-UHFFFAOYSA-N	323.751	3.556	0	50	DHAA	
COc1cccc([C@@H]2N=C(S)NC3=C2CCc2ccccc23)c1	8687396	RORQBSIANNPTQQ-KRWDZBQOSA-N	322.433	3.983	0	50	DHAA	aggregator
CC(C)c1ccc(N[C@@H]2CCCN(CC(C)(C)CO)C2)cc1	15077090	IMTCBIXKJCBWFM-GOSISDBHSA-N	304.478	3.705	0	50	DHAA	
O=C(Nc1ccc2c(c1)OCO2)N1CCC[C@@H]1c1cccs1	15837709	OZVXWCHCOMEZMZ-GFCCVEGCSA-N	316.382	3.846	0	50	DHAA	
CN(C)c1cc(NC(=O)CCc2ccccc2)c2ccccc2n1	19805771	WNILIKMVMBYLEN-UHFFFAOYSA-N	319.408	3.872	0	50	DHAA	
c1csc(-c2noc(CN3CCC[C@@H]3c3nccs3)n2)c1	20205593	HKVQYCAHHMXTCY-SNVBAGLBSA-N	318.427	3.592	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21	22050373	IWDFFHIOVOXFOW-SJORKVTESA-N	316.445	3.518	0	50	DHAA	in-vitro
CCC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@@H]1c1ccccc1	71767065	FFEVEWPSMCPLDX-WOJBJXKFSA-N	309.409	3.912	0	50	DHAA	
CCCCOC(=O)N1CCC[C@@H]1c1nc(-c2ccccc2)no1	72144022	SCKGWQVGTLLQSB-CQSZACIVSA-N	315.373	3.810	0	50	DHAA	
O=C(Cn1ncc2ccccc21)N1CCC[C@@H]1c1ccc(F)cc1	77391133	ZVSDKMUONZTGNW-QGZVFWFLSA-N	323.371	3.539	0	50	DHAA	
COc1ccc(-c2cccc(-c3ccn(CC=C(C)C)n3)c2)nn1	82039299	JPFONPUEFJUBMW-UHFFFAOYSA-N	320.396	3.982	0	50	DHAA	
OC[C@@H](Cc1ccco1)Cn1ccnc1-c1cc2ccccc2o1	82107860	ILCCEGFEZPKRAF-AWEZNQCLSA-N	322.364	3.741	0	50	DHAA	
CC1(C)CN(Cc2ccc(C(F)(F)F)cc2F)CC[C@]1(C)O	91380803	LUHAFKAGQHWORG-HNNXBMFYSA-N	319.342	3.827	0	50	DHAA	
COc1ccc([C@@]2(C(=O)NCc3ccsc3)CC2(C)C)cc1	97601013	XRQCGVAWXNFNFR-GOSISDBHSA-N	315.438	3.741	0	50	DHAA	
Cc1ccc(-c2ocnc2C(=O)N(C)Cc2ccoc2C)cc1	173222547	LYONUWSICDTQCK-UHFFFAOYSA-N	310.353	3.824	0	50	DHAA	
Cc1sccc1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2	294258314	ACLRZPFRFBYRRY-UHFFFAOYSA-N	320.439	3.920	0	50	DHAA	
CCCCN(C)C(=O)c1sc(-c2c(C)noc2C)nc1C	294260883	CSOMFIFBRSJCGW-UHFFFAOYSA-N	307.419	3.595	0	50	DHAA	
CCc1nn(C)cc1-c1cccc(C(=O)N(C)Cc2ccoc2)c1	299757250	KEFOCOPSTNPXDY-UHFFFAOYSA-N	323.396	3.515	0	50	DHAA	
C[C@@H](Nc1ncc(Cl)cn1)c1ncc(-c2ccccc2)o1	301502738	YCIJCSKTGGOQCS-SNVBAGLBSA-N	300.749	3.958	0	50	DHAA	
Cc1cc(CCN[C@H]2CCCOc3cc4c(cc32)CCC4)on1	376058976	QRVGGNNZJWNPJJ-SFHVURJKSA-N	312.413	3.518	0	50	DHAA	
CC1(c2ccccc2)CC(NCCc2ccc3c[nH]nc3c2)C1	459532109	VWKHRCLEQYRZPG-UHFFFAOYSA-N	305.425	3.815	0	50	DHAA	
Cc1noc(C)c1C(=O)N1CCCCc2cc(Cl)ccc21	622960487	RFBKKYFWOIUAPL-UHFFFAOYSA-N	304.777	3.928	0	50	DHAA	
CC(=O)c1cc(C(=O)N[C@@H]2CCc3ccc(C)cc32)c(C)nc1C	681598411	QUSBLYPGMVFTSR-LJQANCHMSA-N	322.408	3.627	0	50	DHAA	
Cc1cc(C)cc(NC(=O)N(C)CCc2scnc2C)c1	825145557	FEHPVLYISQRKSG-UHFFFAOYSA-N	303.431	3.775	0	50	DHAA	
CC(C)Cc1ccc(-c2noc([C@@H]3Cc4ccccc43)n2)c(O)n1	904231635	LSKYIOSSQORHEP-MRXNPFEDSA-N	321.380	3.724	0	50	DHAA	
CCc1nccn1C[C@@H](C)NCC1(c2ccc(Cl)cc2)CC1	1506395088	BVRZQOZDQABCPJ-CQSZACIVSA-N	317.864	3.809	0	50	DHAA	
CCc1cccc(-c2nc(-c3csc(C(C)C)n3)no2)n1	1615556416	YGKDMRVNICFBGE-UHFFFAOYSA-N	300.387	3.941	0	50	DHAA	
CC1(C)CN[C@@H](Cc2nc(-c3cccc4ccccc34)no2)C1	2325767057	TZMKMPXOTMNHEI-AWEZNQCLSA-N	307.397	3.820	0	50	DHAA	
CN1CCN(Cc2cccc3[nH]ccc23)C[C@@H]1Cc1ccccc1	2325859263	SUZKYFHDNCLVJJ-IBGZPJMESA-N	319.452	3.527	0	50	DHAA	
C[C@@H](CNC(=O)c1ccccc1Br)c1ccccc1	36059	XWRHQYUBFQYICD-LBPRGKRZSA-N	318.214	3.983	0	50	DHAA	
COc1ccc([C@H]2S[C@@H](C)C(=O)N2Cc2ccccc2)cc1	248572	YNFSHAWIKOYAHW-SCLBCKFNSA-N	313.422	3.858	0	50	DHAA	
O=c1c2ccccc2[nH]c(=S)n1CCc1ccccc1Cl	314118	FVNRTHLUXLDDST-UHFFFAOYSA-N	316.813	3.955	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)C[C@@H](C)c2ccccc2)c1	318048	FEBRJQUTOREFDY-CQSZACIVSA-N	311.381	3.996	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1)c1cccc(F)c1	361174	WLHYHSUSLWFVCG-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
CCCC(=O)Nc1ccccc1NC(=O)c1ccccc1F	469316	KUXNZOPKINMWMT-UHFFFAOYSA-N	300.333	3.817	0	50	DHAA	
CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)s1	470856	CRHXYMDBDJQIBP-UHFFFAOYSA-N	301.820	3.617	0	50	DHAA	
CC[C@H](Sc1ccccn1)C(=O)Nc1ccc(C(C)=O)cc1	550531	KPEFQVIPCHSNMJ-HNNXBMFYSA-N	314.410	3.794	0	50	DHAA	
O=C(c1ccncc1)c1ccc(NC(=O)c2cccs2)cc1	1431666	LANIGVIALZQYTH-UHFFFAOYSA-N	308.362	3.626	0	50	DHAA	
Cc1ccccc1CSCCNC(=O)c1ccc(F)cc1	2817600	FJLRKKUBEXXXAX-UHFFFAOYSA-N	303.402	3.797	0	50	DHAA	
CCC[C@@H](NC(=S)c1ccccc1)n1nnc2ccccc21	5310840	XMNHLQWCCIQFHI-INIZCTEOSA-N	310.426	3.695	0	50	DHAA	
Cc1ccc(C(C)C)cc1S(=O)(=O)NCc1ccccc1	5795482	KDQWPVWKSIQURW-UHFFFAOYSA-N	303.427	3.597	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(-c2ccccc2)cc1	5948051	UUULSUUNXGCFDC-ROUUACIJSA-N	321.376	3.959	0	50	DHAA	
CCCc1cc(=O)[nH]c(SCCOc2ccc(Cl)cc2)n1	8578903	XGRWVCJVRGGKOQ-UHFFFAOYSA-N	324.833	3.547	0	50	DHAA	
CC(C)C(=O)Nc1ccc(NC(=O)c2ccccc2F)cc1	9141881	AIGUXXUMYXPHLV-UHFFFAOYSA-N	300.333	3.673	0	50	DHAA	
Cc1ccccc1Oc1ncccc1CNC(=O)C1CCCC1	12297904	KCRGSHDGTWAYFB-UHFFFAOYSA-N	310.397	3.989	0	50	DHAA	
Cc1oc(-c2cccc(F)c2F)nc1CN1C[C@H](C)O[C@H](C)C1	14960612	DAOYWGIYCJZNJI-PHIMTYICSA-N	322.355	3.537	0	50	DHAA	
COc1ccc2ccccc2c1[C@@H]1NCC[C@@]2(O)CCCC[C@@H]12	22023027	IPCTZAPSIHIEIV-DBVUQKKJSA-N	311.425	3.804	0	50	DHAA	
CC(=O)Nc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1	22023173	ARVCRDQDIBPFMH-IBGZPJMESA-N	309.413	3.767	0	50	DHAA	
CN(Cc1cccc(C(F)(F)F)c1)C[C@H](O)c1ccccc1	23280467	LVRYSLATUZYNBZ-INIZCTEOSA-N	309.331	3.871	0	50	DHAA	
COc1ccc(CNCCc2ccc(Cl)cc2)c(OC)c1C	23550080	BIVDOLJIIRVBJA-UHFFFAOYSA-N	319.832	3.998	0	50	DHAA	
O=C(O)/C=C\C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1	32116749	FAMYRYSORHZEHS-KTKRTIGZSA-N	301.729	3.586	0	50	DHAA	
CC(C)(C)c1cn(C2CCN(C3CCCCCC3)CC2)nn1	48212319	QXXPRCXCAJQYGQ-UHFFFAOYSA-N	304.482	3.935	0	50	DHAA	
COCCN(Cc1ccc(C)cc1)Cc1nc2ccccc2[nH]1	55370287	RZIZEEHVJZWCIU-UHFFFAOYSA-N	309.413	3.520	0	50	DHAA	
CC[C@H](C)N(Cc1ccncc1)Cc1c2ccccc2nn1C	55393507	QYUAFYSUCWWKFP-HNNXBMFYSA-N	308.429	3.769	0	50	DHAA	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H]1c1ccc(F)cc1	67714103	QIFNCBSLJVQNTQ-INIZCTEOSA-N	315.392	3.753	0	50	DHAA	
CC[C@@H](c1nc(C)no1)n1ccnc1-c1ccccc1SC	77521565	UVLMZMMZONPABV-ZDUSSCGKSA-N	314.414	3.963	0	50	DHAA	
CC(C)c1cc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)no1	82147053	JOMBOCPEBZNFQL-SFHVURJKSA-N	321.380	3.712	0	50	DHAA	
CC(C)CCn1cc(-c2ccc(C(=O)NC3CC3)s2)cn1	96137607	DRIGDNKSJMSCPB-UHFFFAOYSA-N	303.431	3.550	0	50	DHAA	
Cn1nccc1-c1cccc(-c2ncc(C(=O)O)cc2Cl)c1	216153700	SNAPNLYYNYVPOP-UHFFFAOYSA-N	313.744	3.501	0	50	DHAA	
O=C(CCCc1nccs1)N[C@H]1CCc2cc(Cl)ccc21	239807491	CSJDWCDFPPZHGC-AWEZNQCLSA-N	320.845	3.923	0	50	DHAA	
O=C(Nc1ccc(O)c(C(F)(F)F)c1)c1cc[nH]c1C1CC1	253415241	NROBMTCBOMUSMK-UHFFFAOYSA-N	310.275	3.869	0	50	DHAA	
Cc1nscc1C(=O)Nc1ccc(-n2cnc(C)c2C)cc1	360930000	GISJNJVIWSGGAX-UHFFFAOYSA-N	312.398	3.506	0	50	DHAA	
Cc1cc(C(=O)N2CC[C@@H](C(=O)O)c3ccccc32)c(C)s1	388565750	BJCBLMZKIYXBPH-CYBMUJFWSA-N	315.394	3.584	0	50	DHAA	
O=C(NCCCn1cnc2ccccc21)c1sccc1Cl	390834739	VOBJTKZZIJRRNO-UHFFFAOYSA-N	319.817	3.571	0	50	DHAA	
Cc1ccc(NC(C)(C)C(=O)N[C@@H](C)c2ccc(C)nc2)cc1	1506405105	KYECBCFNSKGLBZ-HNNXBMFYSA-N	311.429	3.766	0	50	DHAA	
C[C@@H](CCc1ccccn1)Nc1ccc2c(c1)NC(=O)CCC2	1875291870	OEKDRGFZRJFCLZ-AWEZNQCLSA-N	309.413	3.790	0	50	DHAA	
Cc1ccc([C@H](C)Cc2noc(-c3cnc4n3CCCC4)n2)cc1	1875378695	BKBAOLFSRNSXRX-CQSZACIVSA-N	322.412	3.924	0	50	DHAA	
C[C@H](C1CC1)N(C)C(=O)N1Cc2ccccc2OC(C)(C)C1	2325841208	ILOQXDARWBINDR-CYBMUJFWSA-N	302.418	3.510	0	50	DHAA	
O=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1O	98141	CUCOLQPZWVFWTD-UHFFFAOYSA-N	314.344	3.758	0	50	DHAA	
NC(=O)c1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1	125196	DWVBVKUOHDKNQO-UHFFFAOYSA-N	316.360	3.705	0	50	DHAA	
COc1ccc(NC(=O)CCCc2ccc(OC)c(C)c2)cc1	237611	VFKCQIXPDUNLDD-UHFFFAOYSA-N	313.397	3.974	0	50	DHAA	
Cc1ccccc1NC(=S)N1CCN(c2ccccc2)CC1	271929	ZPUUQORNKPTHGY-UHFFFAOYSA-N	311.454	3.514	0	50	DHAA	
O=c1oc2ccccc2cc1-c1csc(-c2ccncc2)n1	285836	GMQPJHVAKHCINX-UHFFFAOYSA-N	306.346	3.979	0	50	DHAA	
CCOC(=O)c1cccc(NC(=O)c2ccc(OCC)cc2)c1	363755	QSAJJNAWHMSKDF-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	400442	UWRMXEBXBNGDDG-UHFFFAOYSA-N	303.749	3.942	0	50	DHAA	
O=Cc1ccc(OCCCOc2cccc3cccnc23)cc1	4842071	UKKOUDCBJAHBOD-UHFFFAOYSA-N	307.349	3.895	0	50	DHAA	
C[C@@H](CN[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1	10475475	DAESNESEXGFIAF-IFXJQAMLSA-N	322.408	3.557	0	50	DHAA	
Cc1ccc(N[C@H]2CCCN(C(=O)c3ccoc3C)C2)cc1C	12306375	CETFKGNOQLFXFQ-KRWDZBQOSA-N	312.413	3.922	0	50	DHAA	
CCCc1ccc(C(=O)N2CCN(c3ccccc3C)CC2)cc1	16604802	OQZISNNQGRBBLY-UHFFFAOYSA-N	322.452	3.910	0	50	DHAA	
O=C1c2cccnc2CN1CC[C@H](c1ccccc1)c1ccco1	65394382	ULGKBLHCZZTALO-MRXNPFEDSA-N	318.376	3.853	0	50	DHAA	
Cc1nn(C)c2c1[C@@H](c1cccc(Cl)c1Cl)CC(=O)N2	72119247	IBPKBSCMXJJZHI-SECBINFHSA-N	310.184	3.509	0	50	DHAA	
c1ccc(Cn2nnc(C3(c4ccccc4)CCCCC3)n2)cc1	72447030	PTEQFFXXMTXVLP-UHFFFAOYSA-N	318.424	3.972	0	50	DHAA	
O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCC[C@H]1c1ccco1	91708140	BGYHFHXQCCQCFZ-INIZCTEOSA-N	307.353	3.647	0	50	DHAA	
Cc1ccc(-c2cc(CN3C(=O)OC[C@@H]3C(C)C)on2)cc1	95517938	FDXULAINYWTDMP-MRXNPFEDSA-N	300.358	3.627	0	50	DHAA	
O=C(CSCc1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@H]1C2	101372012	FVARRZHXSIQVPL-KCQAQPDRSA-N	309.862	3.878	0	50	DHAA	
O=S(=O)(CC1CCCCC1)c1cccc(Br)c1	116905511	REUCXFRXDCRSSW-UHFFFAOYSA-N	317.248	3.803	0	50	DHAA	
Nc1ccc(OCc2ccccc2)nc1OCc1ccccc1	142457177	LOKYAWRCHORJDQ-UHFFFAOYSA-N	306.365	3.822	0	50	DHAA	
COc1ccc(CNc2ncnc3c(C)cccc23)cc1OC	170668993	TWCRIANFIUVZHO-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
C[C@@H](Cc1ccc(NC(=O)c2ccc(Cl)s2)cc1)C(=O)O	191428416	YGRLAZVRNJIYRC-VIFPVBQESA-N	323.801	3.917	0	50	DHAA	
CC[C@@H](NC[C@H](O)c1ccc(F)cc1)c1ccccc1OC	192931573	JBRIISIKODGLLG-SJORKVTESA-N	303.377	3.609	0	50	DHAA	
FC(F)Sc1ccc(CN2CCCN3CCC[C@H]3C2)cc1	241160562	JYICKEVLCLBWDX-AWEZNQCLSA-N	312.429	3.671	0	50	DHAA	
CCC[C@]1(CO)CCCN1C(=O)c1oc2ccccc2c1C	277877596	DYDFXABMUJQFOG-GOSISDBHSA-N	301.386	3.508	0	50	DHAA	
Cc1nnc(CN2CCC(Oc3ccccc3Cl)CC2)s1	376149805	JPPFGRPVDTYISM-UHFFFAOYSA-N	323.849	3.543	0	50	DHAA	
CO[C@@](C)(c1nc(-c2ccc(OC(C)C)cc2)no1)C1CC1	462825351	HEAGRCRCBHJXDC-QGZVFWFLSA-N	302.374	3.795	0	50	DHAA	
C[C@@H](C(=O)Nc1cnc2c(F)c(F)ccc2c1)C1CCOCC1	636427466	CQEIEQQRHJOLFT-SNVBAGLBSA-N	320.339	3.514	0	50	DHAA	
Cc1cccc(-c2ncc(CN(C)Cc3cscn3)cn2)c1	670455104	WGCAWKYJFBADNK-UHFFFAOYSA-N	310.426	3.541	0	50	DHAA	
Cc1cc(CN(C)C(=O)C[C@H](c2ccccc2)c2ccco2)on1	825297024	IWRJDLLZSOBTHG-QGZVFWFLSA-N	324.380	3.757	0	50	DHAA	
O=C(O)CCC1CCN(Cc2ccc(C(F)F)c(F)c2)CC1	904250901	BFJMFPZKDQBHBZ-UHFFFAOYSA-N	315.335	3.840	0	50	DHAA	
C[C@@H](c1ccncc1)N(C)Cc1cnc(-c2cccs2)nc1	952869023	KTNUNJMCCHIEOC-ZDUSSCGKSA-N	310.426	3.793	0	50	DHAA	
Cc1cc2ncnc(N3CCC4(CCOCC4)CC3)c2cc1C	952961939	VAZWRWVRQUQYDG-UHFFFAOYSA-N	311.429	3.644	0	50	DHAA	
CC[C@@H](C(=O)N1CCC(c2ccnc(O)c2)CC1)c1ccccc1	1772810451	HBTJWXPBTGIYJJ-GOSISDBHSA-N	324.424	3.687	0	50	DHAA	
CC(C)NC(=O)c1ccnc(-c2cnc3cccc(F)c3c2)c1	1875251423	IMLQUILHVHGJRF-UHFFFAOYSA-N	309.344	3.574	0	50	DHAA	
Cc1[nH]c2ccc(NC(=O)N[C@H](C)c3csnn3)cc2c1C	1875296600	FOXAGAJXQIQVLO-SNVBAGLBSA-N	315.402	3.519	0	50	DHAA	
C=CC(=O)N(Cc1ccc(C)nc1)Cc1cnc(C(C)C)s1	1875375793	IKZXISVAMAQTCT-UHFFFAOYSA-N	315.442	3.685	0	50	DHAA	
C[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1	64823	MCDNYNGKIBZLEX-SNVBAGLBSA-N	302.201	3.631	0	50	DHAA	
COC(=O)CSc1cc(C(F)(F)F)nc2ccccc12	161372	AGLNLBXMPKNXDP-UHFFFAOYSA-N	301.289	3.519	0	50	DHAA	
COc1ccccc1OCCn1c(C)c(C=O)c2ccccc21	308172	WZQVMZGHEUKKTI-UHFFFAOYSA-N	309.365	3.850	0	50	DHAA	
Cc1ccc2oc(=O)n(CCOc3ccccc3Cl)c2c1	386021	JAWJIIHSSWATGM-UHFFFAOYSA-N	303.745	3.635	0	50	DHAA	
COc1ccc(/C=C/C(=O)N[C@@H](C)CCc2ccccc2)cc1	475007	YFZIZOYRHIMVDX-STTHAQSSSA-N	309.409	3.846	0	50	DHAA	
Oc1cccc2ccc(Nc3ccc4cccc(O)c4n3)nc12	506135	XODXDUUPXGKMFO-UHFFFAOYSA-N	303.321	3.938	0	50	DHAA	
CC(C)CCNC[C@H](O)Cn1c2ccccc2c2ccccc21	1856282	RILRKUIAPLEMSF-INIZCTEOSA-N	310.441	3.791	0	50	DHAA	
CC(C)(C)OC(=O)[C@H]1CC12C(Cl)(Cl)C2(Cl)Cl	2380582	DXCZUYDOAQRWGN-RXMQYKEDSA-N	306.016	3.696	0	50	DHAA	in-vitro
COc1cc(/C=C2/SC(=S)N=C2O)ccc1OC(C)C	2536787	SKHFXYLPNPQFLQ-KPKJPENVSA-N	309.412	3.812	0	50	DHAA	
CCCN(CCC)C[C@H](O)COc1cccc2ccccc12	2988837	FHKKLVGOJFXBCC-KRWDZBQOSA-N	301.430	3.702	0	50	DHAA	
c1ccc(-c2nc(NCCN3CCCC3)c3ccccc3n2)cc1	4541733	WQQOFYNHQPRAIT-UHFFFAOYSA-N	318.424	3.805	0	50	DHAA	
Cc1c(Cl)cccc1-n1c(S)nnc1-c1ccncc1	5687701	DIAKJXDXERLWGQ-UHFFFAOYSA-N	302.790	3.580	0	50	DHAA	
O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(F)c(Cl)c1	6742491	MPYWRMPEGMJETC-UHFFFAOYSA-N	322.723	3.530	0	50	DHAA	
Oc1cccc([C@@H](O)CNCc2ccc(Cl)cc2Cl)c1	19871704	FDMOJDWENIPPIZ-HNNXBMFYSA-N	312.196	3.522	0	50	DHAA	
Cc1cccc2[nH]c([C@H]3CCCN(Cc4cccnc4)C3)nc12	72156610	FOTSGSMLCDHARM-INIZCTEOSA-N	306.413	3.646	0	50	DHAA	
CC(C)c1nc(NC(C)(C)c2ccccc2)c2cnn(C)c2n1	72157874	NIPBHHHFXWYIIP-UHFFFAOYSA-N	309.417	3.834	0	50	DHAA	
CC[C@H](c1nc(C2CC2)nn1CCc1ccccc1)n1cccn1	96180698	UHAJSRKIOJHHBI-QGZVFWFLSA-N	321.428	3.594	0	50	DHAA	
c1ccc(-n2ccnc2NCc2cccc(-n3cccn3)c2)cc1	170619378	NUGRJBXXAAIVJJ-UHFFFAOYSA-N	315.380	3.670	0	50	DHAA	
O=C(c1cc2ccccc2o1)N1CCC[C@@H](c2nccs2)C1	171721542	QFEYVZGBWLASSN-CYBMUJFWSA-N	312.394	3.909	0	50	DHAA	
CC(C)[C@@H](C(=O)N[C@@H](C)CCc1ccccc1)c1cccnc1	225490528	HOSADUVULRWIBB-QFBILLFUSA-N	310.441	3.959	0	50	DHAA	
C[C@@H]1CN2CCCC[C@H]2CN1Cc1ccccc1Br	240551409	GTMIWUDLXGRLPE-HIFRSBDPSA-N	323.278	3.508	0	50	DHAA	
O=C(c1ccsc1)N1CCC(c2c[nH]c3ncccc23)CC1	253395957	WGFZAEMOJCCBAW-UHFFFAOYSA-N	311.410	3.644	0	50	DHAA	
C[C@]12CC[C@@H]3[C@@H]4CCC5(CC4=CC[C@@H]3[C@@H]1CC[C@H]2O)OCCO5	257356504	IPFYIIYSTJLPIK-NYLIBXOJSA-N	318.457	3.663	0	50	DHAA	
O=C(O)c1ccc(CN[C@@H]2CC[C@H](Cc3ccccc3)C2)cc1	263392247	FPXVDRPGIWGDFG-IEBWSBKVSA-N	309.409	3.886	0	50	DHAA	
CS[C@@H]1CCN([C@H](C)c2nc(-c3ccccc3C)no2)C1	296435284	VQZGYOVJKDKTLL-CHWSQXEVSA-N	303.431	3.543	0	50	DHAA	
CC1(S(=O)(=O)N2CCCC[C@H]2c2cc3ccccc3[nH]2)CC1	329746771	YZEQGSULIZAUGU-INIZCTEOSA-N	318.442	3.577	0	50	DHAA	
CC(C)(C)[C@@H]1OCC[C@H]1c1noc([C@@H]2Cc3ccccc3O2)n1	333354380	BTHAPMYGIIDKHC-VHDGCEQUSA-N	314.385	3.664	0	50	DHAA	
Cc1ccnc2[nH]c(SCc3ccn(-c4ccccc4)n3)nc12	347407225	DUCAPMSUDDZNBZ-UHFFFAOYSA-N	321.409	3.744	0	50	DHAA	
Cc1nc(C)c(CCN[C@H](C)c2ccc3c(c2)COC3)s1	361310191	KZSASMWBIIFKKS-LLVKDONJSA-N	302.443	3.683	0	50	DHAA	
COc1ccc(CN(C(=O)C[C@@H]2C[C@@H]2C)c2ccncc2)cc1	361882543	IDVMUWMDHGZLGE-HOCLYGCPSA-N	310.397	3.670	0	50	DHAA	
Cc1ccc([C@H](C)NC(=O)CCn2cnc3ccccc32)c(C)c1	499130005	JZJSIVLESHRDAC-INIZCTEOSA-N	321.424	3.921	0	50	DHAA	
CCC1(CNC(=O)N(Cc2ccc(O)cc2)C2CC2)CCC1	534584168	XWMGXTNAAMNSAL-UHFFFAOYSA-N	302.418	3.647	0	50	DHAA	
CCn1ncc(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	618446602	WHWKCQGZVAUQLE-GFCCVEGCSA-N	321.808	3.579	0	50	DHAA	
Cn1c(O)nc2ccc(-c3ccc([C@H](N)C4CCC4)cc3)cc21	629713768	TZHHVDRNSQPLBF-GOSISDBHSA-N	307.397	3.746	0	50	DHAA	
Cc1ccsc1[C@@H](CO)N[C@@H](C)c1ccc(C(F)F)nc1	657923106	QQXYUNHCPRKYHL-GXFFZTMASA-N	312.385	3.773	0	50	DHAA	
Cc1cncc([C@H]2CCN(c3cnc4cc(Cl)ccc4n3)C2)c1	2325855806	PQALLCVQHPQJGH-ZDUSSCGKSA-N	324.815	3.981	0	50	DHAA	
O=C(Cc1ccccc1)NN(Cc1ccccc1)c1ccccc1	248452	RLLIADUIJJJTAZ-UHFFFAOYSA-N	316.404	3.967	0	50	DHAA	biogenic
COc1cc(C)c(CNc2ccc(OC)c(OC)c2)cc1C	279476	HTINYGJUDBUCFN-UHFFFAOYSA-N	301.386	3.941	0	50	DHAA	
Cc1cc(C)n(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)n1	299979	OSGNIFQLEICTRY-UHFFFAOYSA-N	318.302	3.965	0	50	DHAA	
CC(C)c1ccccc1NC(=S)NC(=O)c1cccs1	304453	WIDLCUDXLHFUAP-UHFFFAOYSA-N	304.440	3.998	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)Sc2ccccc2)c(OC)c1	444157	FCVXGBHQQZWNRH-LBPRGKRZSA-N	317.410	3.823	0	50	DHAA	
O=C(NC(=S)Nc1ccc(Cl)cc1)c1ccc(F)cc1	452021	NYGKCWUZRDFCNY-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
CC[C@@H](O)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	3149468	JMDRSUYRUDUONP-ZBFHGGJFSA-N	324.376	3.792	0	50	DHAA	
COc1cnc(SCc2ccc(Cl)c(Cl)c2)nc1O	4003219	JWTFVBHHCFFULD-UHFFFAOYSA-N	317.197	3.790	0	50	DHAA	
Cc1cccc(OCC(=O)NCc2cc(C)nc3ccccc23)c1	4623116	WHFMDHSDLHACKA-UHFFFAOYSA-N	320.392	3.547	0	50	DHAA	
Cc1ccc(-c2nc(CNC(=O)Cc3ccccc3)cs2)cc1	6726924	KGYNWQYUVZJMQN-UHFFFAOYSA-N	322.433	3.977	0	50	DHAA	
CC[C@@H](CO)NCc1cccc(OCc2ccc(Cl)cc2)c1	8326379	BUPHVLVYPWTSRP-KRWDZBQOSA-N	319.832	3.780	0	50	DHAA	
CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C	9189733	QGMQWTRDIIINMS-UHFFFAOYSA-N	313.426	3.976	0	50	DHAA	
CC1CCN(CCCNC(=O)Nc2ccc(Cl)cc2)CC1	17742550	YRVTVRRLBCJJOE-UHFFFAOYSA-N	309.841	3.584	0	50	DHAA	
C[C@@H](NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1	44934280	CIEAOCANXSOWMR-CQSZACIVSA-N	323.371	3.562	0	50	DHAA	
Cc1nc([C@@H](C)N(C)C(=O)NCc2cccc(F)c2)c(C)s1	72149464	FLYGEJFRJBGZBY-SNVBAGLBSA-N	321.421	3.802	0	50	DHAA	
CN(Cc1csc(-c2ccccc2)n1)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	72469854	PYUGTKVQNBTCPI-UKPHBRMFSA-N	324.449	3.981	0	50	DHAA	
CCc1n[nH]cc1C(=O)N1CCCC[C@@H]1CCc1cccs1	77539890	DHXJGKRBHHSDRJ-CYBMUJFWSA-N	317.458	3.661	0	50	DHAA	
CCc1ccc(CN2C[C@@H]3CC[C@H](C2)N(CC=C(C)C)C3)nc1	91943366	QQTMNMZFLDCLGR-AZUAARDMSA-N	313.489	3.506	0	50	DHAA	
Cc1ncncc1C(=O)N(C)Cc1ccc(-c2ccccc2)cc1	97334357	YLANORMBEVOMBD-UHFFFAOYSA-N	317.392	3.724	0	50	DHAA	
Cc1cc(C)c2cc(C(=O)N3CCCC[C@H]3c3ncc[nH]3)[nH]c2c1	120734386	LRKXCRXWLKTARL-KRWDZBQOSA-N	322.412	3.875	0	50	DHAA	
CO[C@@H](CNC(=O)NCc1cccs1)c1ccccc1Cl	123366313	BKSICJDIYKZUFZ-AWEZNQCLSA-N	324.833	3.588	0	50	DHAA	
O=C([C@@H]1C[C@@H]1c1cccc(F)c1)N1CCC[C@@H]1c1ccncc1	123404091	OSSWBSPCRFQXKI-KZNAEPCWSA-N	310.372	3.688	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)Nc1ccc(F)c(C(=O)O)c1	235771502	GDMKPJYVDVXXOZ-UHFFFAOYSA-N	307.708	3.738	0	50	DHAA	
CO[C@H](c1ccccc1F)[C@@H](C)NCc1cc(F)cc(F)c1	241121746	JDQWVTNSQMTIOX-DIFFPNOSSA-N	309.331	3.970	0	50	DHAA	
Cc1ccc(F)c(NS(=O)(=O)Cc2ccccc2Cl)c1	252503535	VESMQJQGKSJTAZ-UHFFFAOYSA-N	313.781	3.729	0	50	DHAA	
Cc1cc(Oc2ccc3cn[nH]c3c2)nc(-c2cccnc2)n1	301536679	MVUDNSHEAWUXMV-UHFFFAOYSA-N	303.325	3.516	0	50	DHAA	
COc1ccc(CNC[C@H]2CCO[C@@H]2c2ccccc2)cc1F	328588493	QQDRYXLVQYHPJY-VQIMIIECSA-N	315.388	3.702	0	50	DHAA	
C[C@@H](Cc1ccncc1)NC(=O)N[C@@H]1CCCCC12CCCC2	332869515	LSGYEMSAIUUWDA-DOTOQJQBSA-N	315.461	3.815	0	50	DHAA	
O=C(C[C@H]1CC1(F)F)NCC1(c2ccccc2F)CCCC1	534641636	LXACPDPIJSBSRO-LBPRGKRZSA-N	311.347	3.799	0	50	DHAA	
Cc1cc2occ(C(=O)NC[C@H]3CCC[C@H](C)O3)c2cc1C	618582785	RYXXPHQOWNMJDX-UONOGXRCSA-N	301.386	3.737	0	50	DHAA	
CC(C)Oc1cc(C(=O)N2CC[C@H](C3CCCCC3)C2)ccn1	622750637	MPCUJCCIURNDFE-KRWDZBQOSA-N	316.445	3.911	0	50	DHAA	
O=C(Nc1cccnc1-c1ccccc1)[C@@H]1CCO[C@H]1C1CC1	907134226	VULBCVXNQQMWPK-QAPCUYQASA-N	308.381	3.502	0	50	DHAA	
CCCOc1c(Cl)cccc1NC(=O)[C@H](N)c1ccccc1	1506430188	YHVIUWJVXDYXOZ-OAHLLOKOSA-N	318.804	3.767	0	50	DHAA	
CC(C)Oc1ccc(Cl)cc1CNc1nccnc1N(C)C	1704303330	HKFUDNIYOPNILK-UHFFFAOYSA-N	320.824	3.595	0	50	DHAA	
Cc1cc(Cn2ccnc2-c2ccc(C)c3ncccc23)no1	1857691910	GIWLNAKLPJWWPB-UHFFFAOYSA-N	304.353	3.751	0	50	DHAA	
CCC[C@@H](C)CCC[C@H](C)N[C@H]1CC[C@@H](S(C)(=O)=O)CC1	2325774004	QVQNZKUWZOINBZ-TWMKSMIVSA-N	317.539	3.927	0	50	DHAA	
CCc1ccc(N(C)C(=O)Nc2c(C(F)F)nn(C)c2C)cc1	2325790164	UQIMWUDSJJXJDD-UHFFFAOYSA-N	322.359	3.897	0	50	DHAA	
CC(=O)[C@H](C)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3	83539	BDWQJUWGXHDZNY-JTQLQIEISA-N	320.772	3.682	0	50	DHAA	
COc1cccc(-c2cc(C(=O)N3[C@@H](C)CCC[C@@H]3C)no2)c1	423670	IQTSEZUEQHWNHN-STQMWFEESA-N	314.385	3.753	0	50	DHAA	
COc1ccc(NC(=S)Nc2ccccc2F)cc1OC	618719	BRIKPSGKNWXNQX-UHFFFAOYSA-N	306.362	3.652	0	50	DHAA	
CCCC(=O)Nc1ccc(C(=O)N2CCc3ccccc32)cc1	620672	CTMSMASVKCWCLV-UHFFFAOYSA-N	308.381	3.628	0	50	DHAA	
Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1Cl	2737317	CZTACGGGUWFCDP-UHFFFAOYSA-N	304.564	3.633	0	50	DHAA	
CC(C)OCc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2	5092344	SBHQPQQMDWUXOK-UHFFFAOYSA-N	324.424	3.730	0	50	DHAA	
CCn1c(=S)[nH]c2sc3c(c2c1=O)CCc1ccccc1-3	6458778	ADTBHTOGGATHEE-UHFFFAOYSA-N	314.435	3.906	0	50	DHAA	
CCc1ccccc1NC(=O)NCc1ccc(OC)c(OC)c1	6725537	PKHQLJLDVASIQT-UHFFFAOYSA-N	314.385	3.588	0	50	DHAA	
CC(C)c1cc(C(=O)NCc2ccccn2)c2ccccc2n1	25705834	NNABMZFDWHJNEJ-UHFFFAOYSA-N	305.381	3.683	0	50	DHAA	
CCSc1ccccc1NC(=O)C[C@@H](N)c1ccccc1	37768021	OWTUWANQOAOSNV-CQSZACIVSA-N	300.427	3.827	0	50	DHAA	
NC(=S)[C@H](Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1	57523657	QWJHSHKAHTURAG-LBPRGKRZSA-N	315.829	3.829	0	50	DHAA	
CCOCCN1CCc2[nH]nc(-c3cccc4ccccc34)c2C1	67675581	QRAGVIGHIXRIMK-UHFFFAOYSA-N	321.424	3.625	0	50	DHAA	
CC(C)(C)c1ncc2c(n1)CN(c1ncccc1C(F)(F)F)C2	67803350	TZMFFVYQKZXICP-UHFFFAOYSA-N	322.334	3.708	0	50	DHAA	
CCc1cc(-c2nccn2C[C@@H](OC)c2cccs2)on1	71388735	FRILQZHSABVAMH-CYBMUJFWSA-N	303.387	3.550	0	50	DHAA	
Cc1cc2occ(Cc3nc([C@@H]4CCOC4)no3)c2cc1Cl	96147864	JBBIHPNGBQECDK-SNVBAGLBSA-N	318.760	3.872	0	50	DHAA	
Cc1ccc2c(c1)OCCN2C(=O)CCCc1csc(C)n1	177076098	OBWVRESYVDZYIN-UHFFFAOYSA-N	316.426	3.508	0	50	DHAA	
CCC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21	226863740	KHBKTDJNVWPIOM-LMSBXDPUSA-N	307.393	3.643	0	50	DHAA	
O=C(O)[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1nc2ccccc2s1	246873720	UXAOLRAOEJTDIM-XBFCOCLRSA-N	316.426	3.514	0	50	DHAA	
Cc1noc(C)c1NC(=O)N(C)[C@@H](C)c1cc(F)ccc1F	264109704	VSZFYJBXTUQJKO-VIFPVBQESA-N	309.316	3.795	0	50	DHAA	
Cc1nc(C(=O)N2CCCc3ccc(F)c(F)c32)c(C)s1	271423966	ZXVWMNMNSDPBGP-UHFFFAOYSA-N	308.353	3.631	0	50	DHAA	
O=C(N1CCC[C@H](C(F)(F)F)C1)C1(c2ccc(F)cc2)CC1	408526006	BYDVDSALCJQYDL-LBPRGKRZSA-N	315.310	3.658	0	50	DHAA	
C[C@@H]1C[C@@H](C(=O)N2CCC[C@@H]2c2ccncn2)CC(C)(C)C1	888100464	PWARERRSRAGGMZ-IIAWOOMASA-N	301.434	3.603	0	50	DHAA	
Cc1ncoc1-c1noc(-c2cnc(CC(C)(C)C)s2)n1	904079305	GJVSPAFVDPLTGR-UHFFFAOYSA-N	304.375	3.745	0	50	DHAA	
CCn1ncc(NC(=O)[C@@H](Oc2ccccc2C)C(C)C)c1C	1506424890	DDQWTIJVQJSEHA-KRWDZBQOSA-N	315.417	3.562	0	50	DHAA	
COc1nc(N[C@@H]2CCCC[C@H]2c2ccccc2)ncc1F	1704316294	XNAYWJONXFFPHJ-DZGCQCFKSA-N	301.365	3.763	0	50	DHAA	
Cc1cc(O)c(Cl)cc1-c1ccccc1OCCN(C)C	1772711741	FLPHZMDVFQLZCC-UHFFFAOYSA-N	305.805	3.961	0	50	DHAA	
CN1CC[C@H](COc2cccc(-c3cnc4ccccc4n3)c2)C1	1775980974	FJVFQWFZOKWJIX-HNNXBMFYSA-N	319.408	3.627	0	50	DHAA	
C[C@@H]1Cc2cc(-c3cccc(OCCn4ccnc4)c3)ccc2O1	2325855144	JUFWICOIRBEMAF-OAHLLOKOSA-N	320.392	3.953	0	50	DHAA	
C[C@@]1(c2ccc(F)cc2)CCN(Cc2ccn3nccc3c2)C1	2325856176	DWCIUCCOOGFTDE-LJQANCHMSA-N	309.388	3.637	0	50	DHAA	
COc1ccc2oc(=O)c(C(=O)Nc3ccc(C)cc3C)cc2c1	105729	UUBRIUOQBTXIEL-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
COc1ccc(NC(=O)/C=C2\NC(C)(C)Cc3ccccc32)cc1	343661	WBWDXCXJQAWXRC-PDGQHHTCSA-N	322.408	3.599	0	50	DHAA	
COc1ccc(-n2c(SC)nnc2-c2cccs2)cc1	352108	DWZCVQOTVHKYBR-UHFFFAOYSA-N	303.412	3.726	0	50	DHAA	
CCC(=O)Oc1c(Cc2ccccc2)c(=O)oc2ccccc12	383046	CZSHJWAMUDLPCC-UHFFFAOYSA-N	308.333	3.699	0	50	DHAA	
Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1	403224	UXADOQPNKNTIHB-UHFFFAOYSA-N	303.152	3.907	0	50	DHAA	biogenic,in-vitro
O=C(/C=C/c1ccc(Cl)cc1Cl)NCc1ccccn1	441443	CQSASPDWISPXNT-FNORWQNLSA-N	307.180	3.718	0	50	DHAA	
Cc1cc(O)ccc1N1C(=O)c2cccc3cccc(c23)C1=O	792444	FGOYIDNTXPHOHV-UHFFFAOYSA-N	303.317	3.654	0	50	DHAA	
O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C1CCC1	1053844	PGNHPTLQQRBFEG-UHFFFAOYSA-N	311.259	3.550	0	50	DHAA	
C[C@H](NC(=O)c1sc2ccccc2c1Cl)[C@H]1CCCO1	1054584	ZPOLVNPAJUQHAV-GXSJLCMTSA-N	309.818	3.852	0	50	DHAA	
COc1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1	1214422	ORNQLVFUWGFJNC-RVDMUPIBSA-N	311.362	3.936	0	50	DHAA	
O=C(NC(=S)Nc1ccccc1Cl)c1ccc(F)cc1	2122042	DTQVEMXYVQWSJK-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
CCCc1cc(C(=O)Nc2ccc(Br)cc2)no1	2465755	CTHGUGLMKHIMQR-UHFFFAOYSA-N	309.163	3.642	0	50	DHAA	
COc1ccc(C[C@H](C)N[C@@H](C)CCCC(C)(C)O)cc1OC	2498986	IVWGNEFIUYLTIU-GJZGRUSLSA-N	323.477	3.554	0	50	DHAA	
Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(C)c2)cc1	2504481	HWKSBWGXAGJSEI-UHFFFAOYSA-N	322.813	3.613	0	50	DHAA	
CCOC(=O)c1cc(C(=O)c2cccs2)n2ccc(C)cc12	2529483	VRKWNICGQFPNBS-UHFFFAOYSA-N	313.378	3.717	0	50	DHAA	
Cc1ccc2nc(NC(=O)Cc3csc(C)n3)sc2c1	5183547	DDUPPGJMFRQOTF-UHFFFAOYSA-N	303.412	3.551	0	50	DHAA	
CC1CCN(C(=O)c2noc3c2C[C@@H](C(C)(C)C)CC3)CC1	6263632	VOPIIKICFRRJMP-ZDUSSCGKSA-N	304.434	3.698	0	50	DHAA	
CC[C@H](Oc1ccccc1OC)C(=O)Nc1c(F)cccc1F	8479634	AWHKYLOOIFFNBD-ZDUSSCGKSA-N	321.323	3.770	0	50	DHAA	
Cc1cc(-c2nc3ncccc3o2)cc(Br)c1N	8702060	FCKSTKUWNPWNCZ-UHFFFAOYSA-N	304.147	3.543	0	50	DHAA	
Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)c(C)c2)no1	13744748	WXKQZEAKVICLBW-UHFFFAOYSA-N	308.765	3.741	0	50	DHAA	
O=C(CCc1ccc2c(c1)OCO2)N[C@@H]1CCCc2ccccc21	24613203	SZKHQPLSDPUPRR-QGZVFWFLSA-N	323.392	3.542	0	50	DHAA	
CC(=O)c1cccc(CN2CCN(Cc3cccc(C)c3)CC2)c1	72154048	RKWRTJRPPZMEGH-UHFFFAOYSA-N	322.452	3.515	0	50	DHAA	
COc1cccc([C@H]2CCN2C(=O)c2ccc3ccn(C)c3c2)c1	95362731	XGWGMQLIZSMHDN-GOSISDBHSA-N	320.392	3.774	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)Nc1ccc(OC)c(OC)c1	97446942	YZQQPPNDHDIBMZ-AWEZNQCLSA-N	304.390	3.666	0	50	DHAA	
COc1cccc(OC)c1OCCCCN1CC[C@@H](C)[C@H](C)C1	103408244	HNRNLAPQQPTQNZ-HZPDHXFCSA-N	321.461	3.841	0	50	DHAA	
COC[C@H](NCc1ccc(Oc2cccc(F)c2)nc1)C1CC1	130674540	AOXDUUTZNYEOBY-KRWDZBQOSA-N	316.376	3.528	0	50	DHAA	
FC(F)(F)COc1ccc(CN[C@@H]2CCc3ccccc32)cn1	154957979	BMYCSCSLLVOXSG-OAHLLOKOSA-N	322.330	3.800	0	50	DHAA	
CN(CCOc1cccc(Cl)c1)C(=O)c1cccn1C1CC1	180041955	SGVNVQBGMFQTHW-UHFFFAOYSA-N	318.804	3.627	0	50	DHAA	
COc1ccc(NC(=O)[C@@H](C)N2CC[C@@H](c3ccccc3)C2)cc1	229723210	AVVAUGMMDLNEKV-NVXWUHKLSA-N	324.424	3.512	0	50	DHAA	
OCc1ccc(CNc2ccccc2OCC(F)(F)F)cc1	272248403	XRWZQGROLPJVNH-UHFFFAOYSA-N	311.303	3.732	0	50	DHAA	
CCS[C@@H](C)c1noc([C@H]2CCC(=O)c3ccccc32)n1	290220234	ZMCPDGYWHCTQME-GWCFXTLKSA-N	302.399	3.992	0	50	DHAA	
CSc1ccccc1NC(=O)N(C)CCC[C@H]1CCCO1	299780282	SECCPOLWSOGEMB-ZDUSSCGKSA-N	308.447	3.831	0	50	DHAA	
Cc1cc(NC(=O)N2CC[C@@H](c3ccccc3)C2(C)C)n(C)n1	332217526	WVTRALHXXWTPMD-HNNXBMFYSA-N	312.417	3.529	0	50	DHAA	
Cc1ncc(CNC(=O)N2CC[C@H](CC(C)(C)C)C2(C)C)o1	334128575	RMTLNGIMHKFSAF-CYBMUJFWSA-N	307.438	3.729	0	50	DHAA	
CC[C@H](NCc1cccc2c1OC(F)(F)O2)c1c(C)noc1C	414368745	SJPOJZUNVWPYAY-LBPRGKRZSA-N	324.327	3.854	0	50	DHAA	
C[C@@H](NCc1cc(O)nc(C2CC2)n1)c1ccc(Cl)cc1	459347925	MAJODKBLOPREBM-SNVBAGLBSA-N	303.793	3.564	0	50	DHAA	
C[C@H]1CN(C(=O)c2cc3ccc(Cl)cc3[nH]2)CC2(CCC2)O1	649152544	JYHFCRQZAPXSQV-NSHDSACASA-N	318.804	3.605	0	50	DHAA	
CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccon2)no1	685332676	DFIYPXRPDSNZCP-UHFFFAOYSA-N	305.721	3.692	0	50	DHAA	
O=C1N[C@@H]2CCCC[C@@H]2C[C@@H]1SCC[C@H]1CC1(Cl)Cl	818155771	BHNNRYLNCJRJGK-KXNHARMFSA-N	322.301	3.751	0	50	DHAA	
Cc1nc(C)c(NC(=O)N2CCC[C@H]2c2ccc(O)cc2)s1	930288982	RKTMWFBWSXAQBF-AWEZNQCLSA-N	317.414	3.835	0	50	DHAA	
Cc1ccc(NC(C)(C)C(=O)N2C[C@H]3CCC[C@H](C3)C2)cc1	1506419693	IUZXSGRQEDOTPY-IYBDPMFKSA-N	300.446	3.834	0	50	DHAA	
Cc1cc(NCCCn2ccnc2)nc2cc3c(cc12)CCC3	1529167320	JVSWYIRZBHYZTF-UHFFFAOYSA-N	306.413	3.731	0	50	DHAA	
CC[C@H](Nc1nccc(N(C)CC)n1)c1ccc(OC)cc1	1529191723	DIVYWUIBHLMDHO-HNNXBMFYSA-N	300.406	3.505	0	50	DHAA	
O[C@H]1CN(C2CCCCCC2)C[C@@H]1Cc1ccc2ccccc2n1	1615740284	UIXFMRKKNQKTJJ-UWJYYQICSA-N	324.468	3.793	0	50	DHAA	
CN(C)C(=O)c1ccc(-c2ccnc3cnccc23)c(Cl)c1	1875349603	DMCBVTVTAZDQIR-UHFFFAOYSA-N	311.772	3.652	0	50	DHAA	
Cc1cc(N(C)C(C)C)nc(N2CCC[C@@H](CC(C)C)C2)n1	2325817760	UEPYLVLPONGFHZ-INIZCTEOSA-N	304.482	3.892	0	50	DHAA	
Cc1ccc([C@@H](O)c2cncc(-c3ccc4c(c3)OCO4)c2)cc1	2325865038	KIBWGJSVKNVECH-HXUWFJFHSA-N	319.360	3.867	0	50	DHAA	
Cc1nc(N[C@H](C)c2ccccc2-n2cccn2)nc(C)c1C	2356158516	NGQINVMVXAGVAE-OAHLLOKOSA-N	307.401	3.761	0	50	DHAA	
O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCCC1	217741	OLBSXMVXURDUSV-UHFFFAOYSA-N	303.365	3.533	0	50	DHAA	
O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1cccs1	294187	GYTRZZGWHCIEJG-UHFFFAOYSA-N	305.359	3.658	0	50	DHAA	
c1ccc2cc(OCc3nc(-c4ccncc4)no3)ccc2c1	378851	HGKSKEPYTXSXND-UHFFFAOYSA-N	303.321	3.864	0	50	DHAA	
O=C(OCc1ccc(Br)cc1)c1ccc(F)cc1	460849	OTVNTDLXBHRJEU-UHFFFAOYSA-N	309.134	3.945	0	50	DHAA	
CCCc1cc(C(=O)Nc2cc(OC)ccc2OC)cs1	1055833	KXKIJEKATXOQIE-UHFFFAOYSA-N	305.399	3.970	0	50	DHAA	
O=C1NC(=O)/C(=C\c2cccc(OCc3ccccc3)c2)S1	1058753	OSAMFBBKHJZYDX-XNTDXEJSSA-N	311.362	3.590	0	50	DHAA	
COc1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1	3908493	SPXMCLYTZFOOFM-UHFFFAOYSA-N	300.339	3.664	0	50	DHAA	
CCOC(=O)C1CCN(CCCCSc2ccccc2)CC1	6702395	QBZZWGSLLDYENO-UHFFFAOYSA-N	321.486	3.834	0	50	DHAA	
COc1ccc(C(C)(C)C)cc1NC(=O)c1c(Cl)cnn1C	6731285	VSNDPRAIWDVVRU-UHFFFAOYSA-N	321.808	3.632	0	50	DHAA	
Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NC(=O)C2CCC2)c1	11814683	HJPAZXOAIHJPLB-GOSISDBHSA-N	323.440	3.783	0	50	DHAA	
CC(C)(C)c1cc(Cl)ccc1OCCOCCn1ccnc1	12381567	PIRWRWQULCJIBS-UHFFFAOYSA-N	322.836	3.930	0	50	DHAA	
Cc1cccc(-c2nc(CN(C)C3CCOCC3)c(C)o2)c1	12475030	GUHOYCGKBAXZGI-UHFFFAOYSA-N	300.402	3.569	0	50	DHAA	
Cc1ccsc1-c1nccn1CCCn1nnc2ccccc21	71681966	RSLGVFNAZKFIRA-UHFFFAOYSA-N	323.425	3.755	0	50	DHAA	
Cc1nccn1CC1(CNc2cc(Cl)c3cc[nH]c3n2)CC1	72125462	ZSFTZYJVHMSHGG-UHFFFAOYSA-N	315.808	3.614	0	50	DHAA	
COCC1(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)CCC1	77523051	SAUFVDXUMXNBFQ-INIZCTEOSA-N	305.393	3.696	0	50	DHAA	
Fc1cccc(Cl)c1CN1CCCC2(CCNCC2)CC1	97551461	ZBQAYPLKBHMHQR-UHFFFAOYSA-N	310.844	3.835	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]21	101366489	ZXDQTOXNJLYQAL-XYPYXGAPSA-N	313.784	3.598	0	50	DHAA	
O=C(N[C@@H]1CCC[C@@H]1Cc1ccccc1)[C@H]1C[C@H]1c1cccnc1	110606634	ZJGXJLGGMVELQN-BTHPGYMESA-N	320.436	3.713	0	50	DHAA	
c1ccc(-c2nnc(CCc3nc(C4CCCCC4)no3)o2)cc1	171795355	RBSYCXHXJBGBPB-UHFFFAOYSA-N	324.384	3.953	0	50	DHAA	
Cc1ccc(-c2noc([C@H](C)c3c(C)n[nH]c3C)n2)cc1F	186398966	VHLNAEJBQHRSNK-SECBINFHSA-N	300.337	3.676	0	50	DHAA	
COc1cccc(NC(=O)Nc2cnn(C3CCCC3)c2C)c1	194773160	SPOOVRZIJVLKNW-UHFFFAOYSA-N	314.389	3.959	0	50	DHAA	
NC(=S)Nc1ccc(Oc2ccc(Br)cc2)cc1	215849291	RFEMNAJTGNTYEE-UHFFFAOYSA-N	323.215	3.897	0	50	DHAA	in-vitro
O=C(Nc1ccsc1Cl)N1CCCC[C@H]1c1cc[nH]n1	287430500	VPFREWCTWDYYNG-NSHDSACASA-N	310.810	3.884	0	50	DHAA	
O=C(C[C@H]1CCCOC1)NCC1(c2ccccc2F)CCCC1	299798863	SSWWPZRZEBXPSM-OAHLLOKOSA-N	319.420	3.570	0	50	DHAA	
COc1ccc2[nH]cc(C3CCN(c4cc(C)ncn4)CC3)c2c1	301278399	WYHOJTBODMNOFK-UHFFFAOYSA-N	322.412	3.659	0	50	DHAA	
O=C(Nc1cc(-c2nc[nH]n2)ccc1F)c1coc2ccccc12	344358296	YRLBFKMCLKHPFX-UHFFFAOYSA-N	322.299	3.609	0	50	DHAA	
CC[C@@H](C)CCc1nc(-c2cnc(C3CCCC3)nc2N)no1	426206279	DBOSWUNRRRJJRO-LLVKDONJSA-N	315.421	3.745	0	50	DHAA	
CC1=C(C)C[C@@H]([C@H](C)NC[C@@H]2CCO[C@H]2c2ccnn2C)CC1	630061011	VTUFEUYOEULELE-LSTDLKDCSA-N	317.477	3.612	0	50	DHAA	
NCc1cc(-c2cc(F)ccc2OC[C@@H]2CCOC2)ccc1F	904753767	ZIQPLNFNVKXTCF-GFCCVEGCSA-N	319.351	3.506	0	50	DHAA	
COC1CC(CNc2nc(-c3cccnc3)nc3ccccc23)C1	1162993675	OOQNTQRIIFOYRT-UHFFFAOYSA-N	320.396	3.529	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)c2cc3cscc3s2)[nH]c1C	2325758344	FYTYBFCWLOUXQG-VIFPVBQESA-N	305.428	3.794	0	50	DHAA	
Cc1cccc2cc(C(=O)N3CC[C@H](C(=O)O)C3(C)C)sc12	2325778303	PZGZQPLOWBJTMZ-GFCCVEGCSA-N	317.410	3.535	0	50	DHAA	
O=C(Cn1cnc2ccccc21)Nc1cccc(C(F)(F)F)c1	186446	SSKLTRLYHBPTFD-UHFFFAOYSA-N	319.286	3.694	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2ccc(OC(C)C)cc2)cc1	192500	FBKCHMDLFIWFMF-UHFFFAOYSA-N	305.399	3.583	0	50	DHAA	
COc1ccccc1C(=O)Nc1ccccc1N1CCCCC1	211861	JIJHXIZEVCVPCP-UHFFFAOYSA-N	310.397	3.938	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)cc1	293917	QPNIZUZSGWYVTG-UHFFFAOYSA-N	318.423	3.714	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1	363269	WYZHFPAJPLAEQT-UHFFFAOYSA-N	311.381	3.825	0	50	DHAA	
Cc1cc(OCC(=O)Nc2ccc(F)cc2F)ccc1Cl	580904	JJDRVLATSRYIJC-UHFFFAOYSA-N	311.715	3.944	0	50	DHAA	
CSc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1	582695	PFFVUWJIOVOKKN-UHFFFAOYSA-N	313.831	3.863	0	50	DHAA	
COc1cc(CO)c(OCC[C@H](C)CCCC(C)C)cc1CO	2585396	GJZCNHVEHFDYEK-OAHLLOKOSA-N	324.461	3.911	0	50	DHAA	
CC[C@H]1CCCCN1C(=O)c1cccc(NC(=O)C(C)C)c1	2729832	CRKDFLYIKYGHTM-INIZCTEOSA-N	302.418	3.686	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1OC	3431048	MFKXFRVUORQFIN-UHFFFAOYSA-N	315.369	3.743	0	50	DHAA	
CCCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	3672493	JOJDNFQDJKEBRK-UHFFFAOYSA-N	316.637	3.725	0	50	DHAA	
O=C(Nc1ccc(Br)cc1Cl)N1CCCC1	6699080	MYMRQAFBHIPELE-UHFFFAOYSA-N	303.587	3.730	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(OC[C@H]3CCCO3)c2)cc1	10296825	ZKFNVZYYRKIFOE-GOSISDBHSA-N	311.381	3.805	0	50	DHAA	
CC(C)/C=C/CN1CCC(=O)N(Cc2ccccc2Cl)CC1	11910277	QRBUVXSKCGEILK-AATRIKPKSA-N	320.864	3.587	0	50	DHAA	
CC(C)N1C[C@H](c2ncc(-c3ccc4ccccc4c3)[nH]2)CC1=O	20906894	SIBOLVHQHNLQBX-QGZVFWFLSA-N	319.408	3.954	0	50	DHAA	
CCCN(Cc1ccc(OC)nc1)Cc1ccccc1OC	55212167	RUGTVHYIYLJITR-UHFFFAOYSA-N	300.402	3.511	0	50	DHAA	
CN(Cc1ccccc1C(F)(F)F)C(=O)Cc1cccc(O)c1	63537042	GDOHUYDRJCXAEV-UHFFFAOYSA-N	323.314	3.612	0	50	DHAA	
CCOCCc1nc(CC(C)C)nn1-c1cccc2cccnc12	65526432	LJRWJTRFOQDUMZ-UHFFFAOYSA-N	324.428	3.593	0	50	DHAA	
O=C(c1ccccc1)[C@H]1CCC[C@H](C(=O)c2ccccc2)C1=O	100661318	RVBGQHCKEMNVJQ-IAGOWNOFSA-N	306.361	3.738	0	50	DHAA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O	101724058	WEBBMVXYAVNOEH-STQMWFEESA-N	319.788	3.584	0	50	DHAA	
COc1ncc(C)cc1NC(=O)c1oc(-c2ccccc2)nc1C	170649115	GRGXCMXCLPCGPZ-UHFFFAOYSA-N	323.352	3.614	0	50	DHAA	
CN(CCc1ccccn1)Cc1ccc2cccc(Cl)c2n1	215821031	IBFNMTJBPSEPNA-UHFFFAOYSA-N	311.816	3.958	0	50	DHAA	
CS[C@@H]1CCC[C@@H]1N(C)Cc1ccccc1-n1cccn1	221702717	HQKWLGOITZYIKZ-DLBZAZTESA-N	301.459	3.588	0	50	DHAA	
C[C@H](NC(=O)C1C[C@@H]2CC[C@H](C1)C2=O)[C@@H](C)C1CCCCC1	221932520	CSCBDSZYSCKVBD-MVKWESTCSA-N	305.462	3.713	0	50	DHAA	
C[C@H](C(=O)N1CCCCCC1)N1CCC[C@]2(CC=CCC2)C1	230212436	VAHGGHDEELJVNP-IEBWSBKVSA-N	304.478	3.600	0	50	DHAA	
C[C@@H](CC(=O)N1CCCC[C@H]1CCC(=O)O)c1ccccc1F	237319597	KQHGMJCTJRMUQB-KBPBESRZSA-N	321.392	3.565	0	50	DHAA	
Cc1cc(C)c2c(c1)N(C(=O)[C@H]1C[C@H](C)O[C@H](C)C1)CCC2	246855383	SGGKMPSPZMPLHK-MUJYYYPQSA-N	301.430	3.786	0	50	DHAA	
CCc1c(C(=O)Nc2cc(C)ccc2C)cnn1-c1ccccn1	252507702	WRZAFEXTTIHRLZ-UHFFFAOYSA-N	320.396	3.699	0	50	DHAA	
Cc1nc([C@H]2CCCCN2C(=O)C[C@H](C)C2CCCCC2)n[nH]1	328753092	SCKNPFJRMOTORU-XJKSGUPXSA-N	318.465	3.773	0	50	DHAA	
O=C(CCN1CCC[C@@H](c2ccccc2)CC1)Nc1cccnc1	361710690	CEJKBGGIIXCVFZ-GOSISDBHSA-N	323.440	3.680	0	50	DHAA	
Nc1c(C(=O)N2CCC[C@H]2C2CCC2)ccnc1-c1ccccc1	375101380	OJXQXYBYLBAFAA-KRWDZBQOSA-N	321.424	3.736	0	50	DHAA	
CCc1nc(CN(C)Cc2cccc(C(=O)O)c2Cl)cs1	381725859	SCPXATWSKOEWFO-UHFFFAOYSA-N	324.833	3.689	0	50	DHAA	
O=C(Nc1cccc(Cl)c1O)c1cccc([C@H]2CCOC2)c1	408513719	UZTNXWCAQSJIIL-ZDUSSCGKSA-N	317.772	3.802	0	50	DHAA	
CCO[C@@H]1CCCC[C@H]1NC(=O)c1ccccc1C(F)(F)F	411079701	GXYWUYNZSQQNDQ-ZIAGYGMSSA-N	315.335	3.783	0	50	DHAA	
CCCc1[nH]ccc1C(=O)N[C@@](C)(CC)c1nc(C)cs1	421774219	LOLMSIILXSWVKS-INIZCTEOSA-N	305.447	3.787	0	50	DHAA	
CC(C)NC(=O)NCC[C@]1(c2ccccc2)CCOC(C)(C)C1	426678118	PIDWRODOMVMVBD-IBGZPJMESA-N	318.461	3.611	0	50	DHAA	
Cc1ccc(Oc2ccc(Nc3ncncc3Cl)cc2)nn1	682464875	SFWWNFMZYVTBPD-UHFFFAOYSA-N	313.748	3.764	0	50	DHAA	
CC[C@@H](C(=O)Nc1ccc(C)cc1)N(C)Cc1nc(C)cs1	1529153639	SVPPKNURNFFORR-HNNXBMFYSA-N	317.458	3.609	0	50	DHAA	
C[C@H](CC1CCN(Cc2cc3ccccc3o2)CC1)C(=O)O	1615551264	LAWJLBXPOWSWEX-CYBMUJFWSA-N	301.386	3.756	0	50	DHAA	
CC[C@@]12C[C@@H]1CN(Cc1nc(-c3ccccc3Cl)no1)C2	1772808463	RFHPWQFADGUWDG-BZNIZROVSA-N	303.793	3.622	0	50	DHAA	
Cc1cc(-c2nc(C3CC3)no2)ccc1NCc1cccnc1O	1875284747	KIVNWRXVNCLRLH-UHFFFAOYSA-N	322.368	3.635	0	50	DHAA	
COc1ccc([C@H]2CCN(C(=O)C3CC4(CC4)C3)[C@@H]2C)cc1F	1875298100	OGMOBVGAJHYFPP-DOMZBBRYSA-N	317.404	3.729	0	50	DHAA	
O=c1cnc(Cl)cn1Cc1ccc(C2CCCCC2)cc1	2325863521	MHWAOTSCXJKMOL-UHFFFAOYSA-N	302.805	3.993	0	50	DHAA	
COc1ccccc1OCc1ccc(C(=O)Nc2ccncc2)o1	115483	DJALHOOGNUAXQF-UHFFFAOYSA-N	324.336	3.515	0	50	DHAA	
CC(=O)Nc1ccc([C@@]2(C)NN=C(c3ccccc3)S2)cc1	432544	JAHNAYUFSWJFQN-KRWDZBQOSA-N	311.410	3.516	0	50	DHAA	
CCOc1ccccc1NC(=O)[C@H](C)Oc1ccccc1F	460852	GLVVXXSBSCDEBD-LBPRGKRZSA-N	303.333	3.630	0	50	DHAA	
CSc1ccccc1NC(=S)Nc1ccc2c(c1)OCO2	611971	MYVQWCKPXKFQIF-UHFFFAOYSA-N	318.423	3.946	0	50	DHAA	
O=C(Nc1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1	820593	QMOIFCCFVWEJLX-UHFFFAOYSA-N	317.348	3.586	0	50	DHAA	
Cc1c(C)c2cc(Cl)c(OC(=O)c3ccco3)cc2oc1=O	858654	UFZKXGOPDXUEKY-UHFFFAOYSA-N	318.712	3.875	0	50	DHAA	
COc1ccc(-n2c(S)nnc2-c2cccc(Cl)c2)cc1	1078747	UEOMQOQLZYAYOU-UHFFFAOYSA-N	317.801	3.885	0	50	DHAA	
CCCOc1ccc(C(=O)Nc2ccccc2C(=O)OC)cc1	2065127	AUXPRWFZQBTYSJ-UHFFFAOYSA-N	313.353	3.514	0	50	DHAA	
O=c1cc(-c2ccccc2)[nH]n1-c1ccc(Br)cc1	4949559	SOGMBSAYZYTMIQ-UHFFFAOYSA-N	315.170	3.595	0	50	DHAA	
CCCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O	5005804	SNTORONKNVBABY-UHFFFAOYSA-N	322.408	3.867	0	50	DHAA	
C[C@H]1CCC[C@@H](C)N1C[C@H](O)COc1ccccc1C(C)(C)C	5049792	HNHQAOOBEYWCDN-BBWFWOEESA-N	319.489	3.987	0	50	DHAA	
Cc1cccc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2O)c1	6703150	NCJDGNIEHKEVDE-UHFFFAOYSA-N	312.369	3.547	0	50	DHAA	
Cc1ccccc1CN1CCC(C(=O)Nc2ccccc2)CC1	9062871	IXFMWZAJDWYATR-UHFFFAOYSA-N	308.425	3.846	0	50	DHAA	
O=C(O)c1cccc(-c2ccc(I)cc2)c1	34440527	XMIVQLVJWMCPDK-UHFFFAOYSA-N	324.117	3.656	0	50	DHAA	in-vitro
Cc1nn2c(ncc3c(=O)n(C(C)C)ccc32)c1-c1ccccc1	40387969	HCDWEWOWCZKGAK-UHFFFAOYSA-N	318.380	3.601	0	50	DHAA	
Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C(C)(C)C)C2)cc1C	59740072	BXBKSOVNQDYTIL-HNNXBMFYSA-N	316.445	3.527	0	50	DHAA	
Cc1ccc2c(C)c(C(=O)N3CC(n4nc(C)cc4C)C3)oc2c1	91966018	IFPFFTFOTHKBHH-UHFFFAOYSA-N	323.396	3.560	0	50	DHAA	
CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]21	100499534	GTTMLWKWWDNIDO-DTDBQYNISA-N	307.393	3.561	0	50	DHAA	
FC(F)(F)c1ccc(Br)cc1N1CCSC1	169725685	FKNKZVOROPWIFW-UHFFFAOYSA-N	312.154	3.979	0	50	DHAA	
CCN1CCN(c2cccc(NCc3cc(C)oc3C)c2)CC1	170608681	QJHWBYIIVXLLTI-UHFFFAOYSA-N	313.445	3.650	0	50	DHAA	
CC(=O)Nc1ccc(CCNc2ncnc3cccc(C)c23)cc1	170652380	ZWUKTPUJCGUIJC-UHFFFAOYSA-N	320.396	3.551	0	50	DHAA	
Cc1ccc2nc([C@H](C)NC(=O)c3ccc4cc[nH]c4c3)[nH]c2c1	216433090	ZKOQEDKLMXKNMR-LBPRGKRZSA-N	318.380	3.844	0	50	DHAA	
NC1CC(c2cc(NCC3CCCCC3)nc(C3CC3)n2)C1	219936816	GZVLFFARAWXUCK-UHFFFAOYSA-N	300.450	3.551	0	50	DHAA	
C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2C1	239174597	QHFXQWJKJKDJHS-MIMYLULJSA-N	312.196	3.919	0	50	DHAA	
Cc1cccn2cc(CN(C)[C@@H](c3ccccn3)C3CC3)nc12	252502224	UNTBNDFZRSINAN-GOSISDBHSA-N	306.413	3.621	0	50	DHAA	
COc1cccc([C@H]2CCCCN2Cc2nnc(C)s2)c1	299761777	AFYXRSVXKSLGMI-OAHLLOKOSA-N	303.431	3.582	0	50	DHAA	
COc1ccc(C[C@@H](C)N[C@H](C)Cc2ccccc2)cc1OC	320571085	QHQBHDHZRNEONH-HZPDHXFCSA-N	313.441	3.856	0	50	DHAA	
O=C(Nc1ccc(-c2nc[nH]n2)cc1)[C@@H]1CCCc2ccccc21	346459484	GZXHFKUULAMCBP-QGZVFWFLSA-N	318.380	3.530	0	50	DHAA	
Cc1cccnc1[C@H](C)NC(=O)CCCc1ccc(F)cc1	534646761	TWYPUWJKIUDUHO-AWEZNQCLSA-N	300.377	3.729	0	50	DHAA	
CC1=CC[C@](C)(C(=O)Nc2ccc(OCC(=O)O)cc2C)CC1	659131362	NQFFYPLOFKJQDE-SFHVURJKSA-N	317.385	3.533	0	50	DHAA	
Oc1nc([C@@H]2CCCCO2)nc2sc3c(c12)CCCCC3	952994005	NIRWKCYZPDTSAQ-NSHDSACASA-N	304.415	3.907	0	50	DHAA	
C[C@@H](C1CC1)n1nccc1NC(=O)c1ccc(F)c2cccnc12	1346787236	JHWKVIAZOPPDDW-NSHDSACASA-N	324.359	3.794	0	50	DHAA	
CCCn1nc(C)c(NC(=O)c2cccc3ncccc23)c1C	1529119377	FYFQKHNCLMTJBV-UHFFFAOYSA-N	308.385	3.710	0	50	DHAA	
Cc1ccc(CCCNc2cc(C(=O)N3CCCC3)ccn2)cc1	1704299444	RVEHXKFVMCOKFQ-UHFFFAOYSA-N	323.440	3.671	0	50	DHAA	
CC1=CC2(CCN(Cc3cccc(OC(F)F)c3)CC2)OCC1	1704311729	ARQYHNSSONCHGZ-UHFFFAOYSA-N	323.383	3.989	0	50	DHAA	
c1cc(OCCc2cnoc2)cc(-c2cnc3ccccc3n2)c1	1772819093	POXWGKJARLQRST-UHFFFAOYSA-N	317.348	3.906	0	50	DHAA	
Cc1cc(=O)c(O)c(-c2[nH]c(C(C)C)nc2-c2ccccc2)o1	1848442865	MBUVVJILQRWMMX-UHFFFAOYSA-N	310.353	3.834	0	50	DHAA	
COc1ccc(-c2n[nH]cc2-c2cc(OC)cc(OC)c2)cc1	1848444216	XEAGVVONBZFFGE-UHFFFAOYSA-N	310.353	3.770	0	50	DHAA	
Cc1nc(N2C[C@H](c3ccccc3)C(C)(C)C2)c2[nH]ccc2n1	1857691871	ZLDGOUCCXXMGIF-OAHLLOKOSA-N	306.413	3.896	0	50	DHAA	
Cc1ccc([C@@H]2[C@@H](C)CN2C(=O)[C@@H]2CCOC3(CCC3)C2)cc1	1875278632	QMELTBOACAGQJP-JQHSSLGASA-N	313.441	3.864	0	50	DHAA	
c1ccc(Cc2nc(CN3CCC(c4ccno4)CC3)co2)cc1	2325790823	NXZNEGOWWLZPRD-UHFFFAOYSA-N	323.396	3.633	0	50	DHAA	
CCn1cc(CNC2Cc3cscc3C2)c(-c2ccccc2)n1	2325860127	YHKYUPZYMGSYIQ-UHFFFAOYSA-N	323.465	3.889	0	50	DHAA	
COc1ccc(NC(=S)NCc2ccccc2Cl)cc1	103874	WXTFFQGDNLOZAD-UHFFFAOYSA-N	306.818	3.835	0	50	DHAA	
COc1ccc(NC(=O)COc2ccccc2)c2ccccc12	123407	BTCCPKVUCQMRFJ-UHFFFAOYSA-N	307.349	3.866	0	50	DHAA	
CCCC[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1Cl	1848683	STMIIPIFODONDC-CQSZACIVSA-N	314.216	3.663	0	50	DHAA	biogenic,in-vitro
CCC(NC(=O)Nc1nccs1)(C(F)(F)F)C(F)(F)F	2303959	RMGXEAWYXGCDFG-UHFFFAOYSA-N	321.246	3.538	0	50	DHAA	biogenic
COc1ccccc1C(=O)Nc1cc(C)n(Cc2ccccc2)n1	4851982	PBKHRRQQOYORJE-UHFFFAOYSA-N	321.380	3.501	0	50	DHAA	
Cc1cnc(NC(=O)Cc2ccc(Cl)cc2Cl)s1	6790701	XNAYSKZJEGKASG-UHFFFAOYSA-N	301.198	3.940	0	50	DHAA	
O=C(O)c1cc(-c2ccco2)nc2cc(Br)ccc12	6883849	WSDSHNWSWAJPBY-UHFFFAOYSA-N	318.126	3.956	0	50	DHAA	
C[C@@H](C1CC1)N(C(=O)c1ccccc1C(=O)O)c1ccccc1	11692355	FCBZPGVBHFRCID-ZDUSSCGKSA-N	309.365	3.830	0	50	DHAA	
COc1ccc(CNC(=S)Nc2ccc(F)c(Cl)c2)cc1	13519322	PJDUFKAOMSSNDM-UHFFFAOYSA-N	324.808	3.974	0	50	DHAA	
COc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1OC	14201101	VFJSVHSNXOEHOP-UHFFFAOYSA-N	309.724	3.749	0	50	DHAA	
CCN1CCN(CCOc2ccc3ccccc3c2Cl)CC1	20390180	HULCOYJVRNWZOY-UHFFFAOYSA-N	318.848	3.510	0	50	DHAA	
Cc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2C)cc1	36567578	HXPPNHWPUAJHFR-UHFFFAOYSA-N	308.381	3.904	0	50	DHAA	
CCOC(=O)Nc1ccc2c(c1)NC(=O)C[C@H]2C1CCCC1	65407375	ARELVUXKSWHGAI-AWEZNQCLSA-N	302.374	3.871	0	50	DHAA	
Cc1ccc(-c2ccnc(N[C@@H](C)c3c(C)n[nH]c3C)n2)c(C)n1	71746359	PNFDIQOQXJSXNN-LBPRGKRZSA-N	322.416	3.668	0	50	DHAA	
C[C@H](c1ccon1)N(C)C(=O)c1csc(-c2cccs2)n1	72154684	NJNJCMISTYTUJY-SECBINFHSA-N	319.411	3.693	0	50	DHAA	
Cc1ncsc1CCC(=O)NCc1oc2ccccc2c1C	82096211	WADLPZICZKQGHU-UHFFFAOYSA-N	314.410	3.755	0	50	DHAA	
Cc1cc(N2CCC(c3nccn3CC3CC3)CC2)cc(C)n1	82097456	PAIOTVHWEYPEBD-UHFFFAOYSA-N	310.445	3.689	0	50	DHAA	
CC[C@@H](c1nc(C2CC2)nn1CCc1ccccc1)n1cccn1	96180697	UHAJSRKIOJHHBI-KRWDZBQOSA-N	321.428	3.594	0	50	DHAA	
COc1cc(C(=O)O[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)ccc1O	100151418	KTOAGBIQQPGNIR-CDHAZOANSA-N	304.386	3.772	0	50	DHAA	biogenic
CC(C)=C1CC[C@H]2CCC3=CC4(CC[C@@]3(C1)C2=O)OCCO4	101052598	ODWWYLQJPNEAEX-KSSFIOAISA-N	302.414	3.936	0	50	DHAA	
C/C(=N\[S@@](=O)C(C)(C)C)c1cccc(Br)c1	112934896	LJYVHAAXTPZBPB-SCZPIIQISA-N	302.237	3.720	0	50	DHAA	
C[C@@H](C[C@@H](O)c1ccco1)NC1CC(c2ccccc2F)C1	128087684	CWTVOXZOTDZFIR-VBRUCIBASA-N	303.377	3.767	0	50	DHAA	
CCc1ncnc(N[C@@H](C)c2cn(C(C)(C)C)nc2C)c1F	130570521	YBDJAPMHGOHEQP-JTQLQIEISA-N	305.401	3.611	0	50	DHAA	
Cn1nc(C2CCC2)cc1NC(=O)N(Cc1ccccc1)C1CC1	153544213	CQRNAGZECJZHTQ-UHFFFAOYSA-N	324.428	3.884	0	50	DHAA	
C[C@@H](NC(C)(C)CNC(=O)Nc1ccsc1)c1ccccc1	157195206	UWEOKAGIORVXBV-CYBMUJFWSA-N	317.458	3.999	0	50	DHAA	
CCCCc1ccc(N(C)C(=O)CCC2CCNCC2)cc1	170591222	POUPBJJFCWUUGY-UHFFFAOYSA-N	302.462	3.772	0	50	DHAA	
COc1ccc(N(C(=O)c2cccc(N)c2)[C@@H](C)C2CC2)cc1	178484662	JFTLCHXDKUHWPA-ZDUSSCGKSA-N	310.397	3.723	0	50	DHAA	
CCOC1CC(CC(=O)N2C[C@H](C(C)C)Nc3ccccc32)C1	188151538	JLIYLEBOWMLYIJ-VMBOVVBDSA-N	316.445	3.675	0	50	DHAA	
CC(C)c1cc(C(=O)N2CCCC[C@H]3CCCC[C@H]32)nn1C	242273724	YFKYDXCBLVQIDV-GDBMZVCRSA-N	303.450	3.728	0	50	DHAA	
COc1cc(N[C@H]2CCC23CCOCC3)c(OC)cc1Cl	367078685	DAIDSLVYUICMES-HNNXBMFYSA-N	311.809	3.728	0	50	DHAA	
Cc1cc(N2CCC[C@H](N3CCCCC3=O)C2)c2ccccc2n1	370986316	RRAGKUVDXPUFHB-INIZCTEOSA-N	323.440	3.525	0	50	DHAA	
Cc1ccc(CN[C@H](C)c2nnc3n2CCCCC3)c(Cl)c1	404575399	GMUWRGRFOSTWFW-CYBMUJFWSA-N	318.852	3.817	0	50	DHAA	
FC(F)(F)c1cccc(C2CN(c3ncnc4[nH]ccc34)C2)c1	450886378	WBHIYIUMHFSCBS-UHFFFAOYSA-N	318.302	3.581	0	50	DHAA	
CSC[C@H]1CCCN1C(=O)Cc1coc2cc(Cl)ccc12	599695728	VGTLOBNZACERQC-CYBMUJFWSA-N	323.845	3.983	0	50	DHAA	
Fc1ccc2c(c1)OCCC[C@H]2NC1CC2(CCOCC2)C1	1616043821	DFLRNNKTVHBXKD-MRXNPFEDSA-N	305.393	3.588	0	50	DHAA	
O[C@@H]1CCC[C@]12CCCN(CCCCOCc1ccccc1)C2	1704328978	QKUJCNRMNCXMHE-WOJBJXKFSA-N	317.473	3.610	0	50	DHAA	
O=C(O)Cc1c(-c2ccccc2)oc2ccc3nsnc3c12	1776111483	ASGABYWQXHQJHY-UHFFFAOYSA-N	310.334	3.732	0	50	DHAA	
O=C(NCc1cccnc1)N1[C@H]2CC[C@@H](C2)[C@H]1c1ccccc1	1875313102	HGQOBPOXBANKEW-OKZBNKHCSA-N	307.397	3.517	0	50	DHAA	
C=CC(=O)N(Cc1c(C)noc1C)[C@@H]1CCCc2sccc21	1875382202	ULWDGJAUHGAPSS-OAHLLOKOSA-N	316.426	3.945	0	50	DHAA	
Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccccc3)ccc12	82507	PNRWLQBAIFWKKM-ZDUSSCGKSA-N	308.333	3.752	0	50	DHAA	biogenic
Cc1ccc(N2C[C@H](C(=O)Nc3cccc(C)c3C)CC2=O)cc1	118367	UJERNYYVCLCBBG-MRXNPFEDSA-N	322.408	3.603	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2	124083	QZLXLJOCFGSAEV-UHFFFAOYSA-N	319.382	3.649	0	50	DHAA	
CC1(C)C[C@@](C)(c2ccc(O)cc2O)Oc2cc(O)ccc21	191598	HXYZNXAJUVMACY-SFHVURJKSA-N	300.354	3.779	0	50	DHAA	
O=C(CSCc1cccc(Cl)c1)NCc1ccccc1	444015	BYNNKBRPVZTORQ-UHFFFAOYSA-N	305.830	3.890	0	50	DHAA	
Cc1c(NC(=O)CSCc2ccccc2)cccc1C(=O)O	616108	QRWOVHBLLZHJHV-UHFFFAOYSA-N	315.394	3.565	0	50	DHAA	
C[C@H]1CN(C(=S)c2ccc(Cl)c(Cl)c2)C[C@H](C)O1	616419	JOHVJCAYCCJMGW-IUCAKERBSA-N	304.242	3.778	0	50	DHAA	
O=C(OCc1ccc(Cl)cc1Cl)[C@H](O)c1ccccc1	619351	VUJPBJQBAOEZQG-CQSZACIVSA-N	311.164	3.770	0	50	DHAA	
O=C(c1ccncc1)c1ccc(NC(=O)C2CCCCC2)cc1	1440317	FMNXEMYWBFWJCA-UHFFFAOYSA-N	308.381	3.831	0	50	DHAA	
Cc1ccc(C(C)(C)C)c(OCCOCCN2CCCC2)c1	3460915	CPYUHASOAUNZKJ-UHFFFAOYSA-N	305.462	3.784	0	50	DHAA	
COc1ccc(-c2cnn3c(C(F)(F)F)cc(C)nc23)cc1	9261201	ZICJZBUVSIRREM-UHFFFAOYSA-N	307.275	3.732	0	50	DHAA	
CC[C@@H](Sc1cc(C)ncn1)C(=O)Nc1ccccc1C	11903293	XBAUIPCELAHBAI-CQSZACIVSA-N	301.415	3.603	0	50	DHAA	
CC[C@@H](C)CN1CCC2(CC1)C[C@@H]2C(=O)Nc1cccc(F)c1	12164206	ANYJBAZROMFFPC-RHSMWYFYSA-N	318.436	3.912	0	50	DHAA	
C[C@@H](NC(=O)c1cc2c(s1)CCCCCC2)[C@H]1CCCO1	12383327	NPQLCAVGRVTOCS-TZMCWYRMSA-N	307.459	3.704	0	50	DHAA	
Fc1cccc(-c2nnc3sc(-c4ccsc4)nn23)c1F	12409177	SMGCTXYOPYUUHS-UHFFFAOYSA-N	320.349	3.860	0	50	DHAA	
COc1ccc(CNc2ccc(N)cc2Br)cc1	43596605	CAEODVMETXWOFD-UHFFFAOYSA-N	307.191	3.652	0	50	DHAA	
c1cncc(Cn2ccnc2-c2cnc(-c3cccs3)nc2)c1	67714056	VTQKTTFZKYIKKS-UHFFFAOYSA-N	319.393	3.512	0	50	DHAA	
Cc1ccc(N[C@@H]2CCCc3nc(-c4ccccc4)ncc32)nn1	91536991	BDJMTJJVYQQLBJ-MRXNPFEDSA-N	317.396	3.732	0	50	DHAA	
FC(F)(F)c1cccc(CN2CC[C@H](N3CCCCC3)C2)c1	97553365	YYJRMPFMILXOAZ-INIZCTEOSA-N	312.379	3.766	0	50	DHAA	
CCN(C(=O)c1cc(-c2ccccc2)[nH]n1)[C@@H](C)c1cccnc1	115472052	PDAPZVKDYLJSQI-AWEZNQCLSA-N	320.396	3.695	0	50	DHAA	
CN(C)c1ccc(-c2cncc(C(=O)N3CCC(C)(C)C3)c2)cc1	133936637	MJKIBYKXPMYJPR-UHFFFAOYSA-N	323.440	3.687	0	50	DHAA	
Cc1cnc(CNC(=O)N[C@H](C)c2cc3ccccc3o2)s1	176793427	LXBPUCBCVJONGY-LLVKDONJSA-N	315.398	3.758	0	50	DHAA	
Cn1cncc1CN1CCc2sccc2[C@@H]1c1cccs1	177237444	VZVKLYAMKQZLIL-MRXNPFEDSA-N	315.467	3.691	0	50	DHAA	
CC(C)n1cc(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)cn1	190479867	QVBNYTXSYPENOC-UHFFFAOYSA-N	315.421	3.562	0	50	DHAA	
Cc1nc(=O)c(Cl)c(-c2cc(F)cc(C(F)(F)F)c2)[nH]1	216034743	GGUDYKSDACIMCZ-UHFFFAOYSA-N	306.646	3.557	0	50	DHAA	
O=C(CC(c1ccccc1)c1ccccc1)N[C@@H]1C[C@@H]2OCC[C@@H]21	223142598	XGPITHBQGOQXQQ-RLLQIKCJSA-N	321.420	3.502	0	50	DHAA	
Cc1onc(-c2cc(Br)ccc2Cl)c1C(=O)O	235958609	UVFLWPBJMGCBOR-UHFFFAOYSA-N	316.538	3.764	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2c2ccccc2Cl)o1	237978601	VJNUFMMMDUJBML-GFCCVEGCSA-N	319.744	3.609	0	50	DHAA	
C[C@@H]1CCCC[C@H]1OCC(=O)N1CCCC[C@H]1c1nccs1	257365092	WPSPELQKKCGEFZ-QLFBSQMISA-N	322.474	3.792	0	50	DHAA	
COCC[C@H](NCc1cc[nH]n1)c1ccc(Cl)c(Cl)c1	283821164	CVGZXUQONDRYRF-AWEZNQCLSA-N	314.216	3.584	0	50	DHAA	
CC(C)c1ncc(NC(=O)c2cc(F)c(F)cc2Cl)cn1	358467927	AABWCAAZXMECSN-UHFFFAOYSA-N	311.719	3.784	0	50	DHAA	
Cc1ccc(N2CCC(N3CCC[C@H](c4ncc[nH]4)C3)CC2)cc1	670454632	OCYYEOPNMQSOJC-KRWDZBQOSA-N	324.472	3.567	0	50	DHAA	
CCc1nc(C)c(C(=O)Nc2onc(-c3ccccc3)c2C)o1	1506409472	QXUKTDSVBXQVCW-UHFFFAOYSA-N	311.341	3.761	0	50	DHAA	
CCCO[C@H]1CCCN(CCOc2cccc(OC(C)C)c2)C1	1529167957	UDKLXZSNCMCRDM-IBGZPJMESA-N	321.461	3.744	0	50	DHAA	
Cc1cnc(CCN[C@H]2CCCCC2=C(Cl)Cl)cn1	1615587027	ILWYQJOTCILSRD-ZDUSSCGKSA-N	300.233	3.549	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc([C@H]2CCO[C@H](C)C2)n1	1616038966	VCKXAJNRGDBHGQ-APPZFPTMSA-N	316.279	3.939	0	50	DHAA	
Clc1ccc2nc(-c3nccn3Cc3ncc[nH]3)ccc2c1	1857690791	LONZVCCDNHGCTA-UHFFFAOYSA-N	309.760	3.523	0	50	DHAA	
Cc1nccc(Cl)c1C(=O)N1CC[C@H](c2ccccc2)C1	1875256694	CMYJMPDVKXCSEH-AWEZNQCLSA-N	300.789	3.673	0	50	DHAA	
CSC[C@H]1C[C@@H](NC(=O)c2cncc3c(Cl)cccc23)C1	2325791410	WHEGEAMWBHPQTM-PHIMTYICSA-N	320.845	3.760	0	50	DHAA	
COc1ccc(C(=O)NC2CCCCC2)cc1Br	38373	TXPSEGUIBIYVOF-UHFFFAOYSA-N	312.207	3.520	0	50	DHAA	
CCC(=O)Nc1ccc2nn(-c3ccc(C)c(Cl)c3)nc2c1	172531	DLGKAXQSAURWDG-UHFFFAOYSA-N	314.776	3.731	0	50	DHAA	
C[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)C1	452061	LXIDOQKVJIFKJY-LBPRGKRZSA-N	323.845	3.914	0	50	DHAA	
Cc1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1	452346	AUAVOMDYXONTLH-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
O=Cc1cc(Br)ccc1OC(=O)c1ccccc1F	1163877	MEATWKWSNSDEFL-UHFFFAOYSA-N	323.117	3.620	0	50	DHAA	
C[C@@H](NC(=O)c1cc(-c2ccc(O)cc2)on1)c1ccccc1	3907750	OOVKEPDYIIDFFU-GFCCVEGCSA-N	308.337	3.538	0	50	DHAA	
c1ccc(C2=NN(c3ccccc3)N(c3ccccc3)N2)cc1	4011735	QOIRFXTZHVPXLR-UHFFFAOYSA-N	300.365	3.795	0	50	DHAA	
Cc1ccc(C(=O)NC(=S)Nc2ccccc2F)cc1C	4310108	LMSMYSBZSAATEW-UHFFFAOYSA-N	302.374	3.569	0	50	DHAA	
c1ccc(OCCn2c([C@H]3CCCO3)nc3ccccc32)cc1	4386864	CRWUORRAMQHBGW-GOSISDBHSA-N	308.381	3.967	0	50	DHAA	
Cc1ccc(CNC(=O)C2CCN(Cc3ccccc3)CC2)cc1	4592280	FAHBKEWXDCXPEV-UHFFFAOYSA-N	322.452	3.523	0	50	DHAA	
Cc1ccc(C(=O)COc2cc(C)cc3oc(=O)cc(C)c23)cc1	4808478	SPLVJXOIBIZUST-UHFFFAOYSA-N	322.360	3.980	0	50	DHAA	
Clc1ccccc1CSc1nc(-c2ccccn2)n[nH]1	5016667	GJISZRRKNNYNAY-UHFFFAOYSA-N	302.790	3.812	0	50	DHAA	
COc1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1	10362549	YXTCUESWHYWLOV-UHFFFAOYSA-N	310.397	3.543	0	50	DHAA	
O=C(Cc1c(F)cccc1Cl)N1CCC[C@@H]1c1ccco1	15835926	AMLXVNIRZUBDGE-CQSZACIVSA-N	307.752	3.978	0	50	DHAA	
CSc1ccccc1NC(=O)c1ccc(Cn2ccnc2)cc1	30938130	GCHFWCORUVPIIH-UHFFFAOYSA-N	323.421	3.906	0	50	DHAA	
O=C(c1c(F)cc(F)c(Br)c1F)C(F)(F)F	40571473	VXTZKFYHAACXPJ-UHFFFAOYSA-N	306.987	3.611	0	50	DHAA	
CCC(=O)Nc1cccc(C(=O)Nc2ccc(F)cc2F)c1	54856970	WSGGSZKCVHGVTN-UHFFFAOYSA-N	304.296	3.566	0	50	DHAA	
COc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1	55543178	GPSMKXAAVXUMST-UHFFFAOYSA-N	316.832	3.671	0	50	DHAA	
CCn1cc(CN(Cc2ccc(SC)cc2)C2CC2)cn1	55575632	BDLBJFBYZWCCFX-UHFFFAOYSA-N	301.459	3.790	0	50	DHAA	
CCCc1nc(C(=O)N2CC[C@H]2c2ccc(F)cc2)cs1	91906638	FDOSGPAZOWFRQQ-AWEZNQCLSA-N	304.390	3.822	0	50	DHAA	
CC(C)C12C[C@H]3C[C@@H](CC(NC(=O)Nc4nncs4)(C3)C1)C2	101771851	WAFPJVHLFGSGCU-CPWXYTRJSA-N	320.462	3.655	0	50	DHAA	
O=C(CCN1CCCC[C@@H]1c1nccs1)c1ccccc1	182180873	GMDRDTXXVGFWEN-OAHLLOKOSA-N	300.427	3.943	0	50	DHAA	
O=c1cc(CN2CCCC[C@H]2c2ccccn2)[nH]c2ccccc12	215257090	CXAZKXGMZWVSKV-IBGZPJMESA-N	319.408	3.650	0	50	DHAA	
O=C(O)CC[C@@H]1CCCN(C(=O)c2csc3ccccc23)C1	237967575	IKBAYINUUKCJAP-LBPRGKRZSA-N	317.410	3.618	0	50	DHAA	
CO[C@@H](c1ccccc1F)[C@@H](C)NCc1cc(F)cc(F)c1	241121748	JDQWVTNSQMTIOX-PIGZYNQJSA-N	309.331	3.970	0	50	DHAA	
Cc1cccc(-c2ccccc2C(=O)NC[C@H]2CCCCCN2)c1	244633250	FZTNTFWENFLTJR-GOSISDBHSA-N	322.452	3.924	0	50	DHAA	
O=C(C1=CCCC1)N1CCC[C@H](c2[nH]ncc2-c2ccccc2)C1	299756734	INQCSEKLGSJEOU-KRWDZBQOSA-N	321.424	3.893	0	50	DHAA	
Cc1cnn([C@H](C)C2CC2)c1NC(=O)N1CCC2(CCCC2)C1	299795908	NLXFFEZGPYUHTP-CQSZACIVSA-N	316.449	3.961	0	50	DHAA	
CC(C)c1nc([C@H]2CCCN2c2nc(C(C)(C)C)ns2)no1	302392325	DKJCBGRDGAWLKJ-SNVBAGLBSA-N	321.450	3.684	0	50	DHAA	
CCc1ccc2oc(C(=O)Nc3cccnc3OC)c(C)c2c1	334163054	VJRSXUHHHRSYDH-UHFFFAOYSA-N	310.353	3.960	0	50	DHAA	
CC1(F)CC(NCc2ccccc2OCc2ccccn2)C1	449370833	NJOBOLZRRCXHOD-UHFFFAOYSA-N	300.377	3.641	0	50	DHAA	
Cc1ccccc1CC(=O)NCC1(COc2ccccc2)CC1	534665460	BJDSIPGPAFQBAW-UHFFFAOYSA-N	309.409	3.513	0	50	DHAA	
C[C@@H](NC[C@@H]1CCCc2ccc(C(=O)O)cc21)c1ccccn1	901874238	XSOWOSBEQPGJCH-CJNGLKHVSA-N	310.397	3.551	0	50	DHAA	
COCC1(CNC(=O)[C@H](C)Sc2ccc(C)cc2)CCCC1	952965586	DVXGHOCHXOFVAZ-HNNXBMFYSA-N	321.486	3.799	0	50	DHAA	
CCc1nccn1C[C@H](C)NCc1ccccc1C(F)(F)F	1506420282	APSDPJRHFNPFCE-LBPRGKRZSA-N	311.351	3.643	0	50	DHAA	
CCCCn1ncc(C)c1NC(=O)c1cc2cc(F)ccc2[nH]1	1529101680	LIYZAIKLCQRIPG-UHFFFAOYSA-N	314.364	3.864	0	50	DHAA	
C=CC(=O)N(Cc1cnc(C2CC2)o1)Cc1ccccc1Cl	1875376336	SXUZEIQKKWLAOE-UHFFFAOYSA-N	316.788	3.920	0	50	DHAA	
CCC1(CC)CC(NC(=O)[C@@H]2Cc3c(F)cc(C)cc3N2)C1	2325863655	RGRORAQWIQCYPD-INIZCTEOSA-N	304.409	3.556	0	50	DHAA	
CCCN1CCC[C@]2(CCCN2Cc2c(C)cccc2C)C1=O	2356167570	SWVGCPVAXYXMHD-FQEVSTJZSA-N	314.473	3.670	0	50	DHAA	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NCCc1ccccc1	129817	GCRYIIKGCYMCHD-AWEZNQCLSA-N	317.816	3.775	0	50	DHAA	
CCOc1ccc(CN2CCN(c3ccccc3F)CC2)cc1	292242	SEFRYPVBPYSVBT-UHFFFAOYSA-N	314.404	3.547	0	50	DHAA	
C[C@H](NC(=O)c1ccc(Br)cc1)c1ccccc1	298390	HYHSCLDDJSDEQE-NSHDSACASA-N	304.187	3.940	0	50	DHAA	
Cc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1	309468	DYWAIMSXEWOMNY-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
COc1ccc(Cl)cc1-n1cnc2sc(C)c(C)c2c1=O	617908	XMHZKPNXZIOXLJ-UHFFFAOYSA-N	320.801	3.726	0	50	DHAA	
Cc1ccc(NC(=O)COc2ccccc2)c(Br)c1	3958853	UMZDKZVFTPBFLE-UHFFFAOYSA-N	320.186	3.775	0	50	DHAA	
CCC(=O)NC[C@H]1Cc2cc(-c3ccsc3)cc(Cl)c2O1	12573393	SDDJBUAYWSTNAC-CYBMUJFWSA-N	321.829	3.898	0	50	DHAA	
c1ccc(-c2noc(CN3CC[C@H](C4CCCCC4)C3)n2)nc1	15063874	ODUFEVNRAJCBJQ-HNNXBMFYSA-N	312.417	3.534	0	50	DHAA	
Cc1cc(C)n(CCCN[C@@H](C)COc2c(C)cccc2C)n1	32576449	VOWOMXPWYPYVLY-KRWDZBQOSA-N	315.461	3.564	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1c(C)cnn1[C@H](C)C1CC1	55074040	BZSRWWTVBYYTMN-CYBMUJFWSA-N	313.401	3.814	0	50	DHAA	
Cc1cccnc1CN(C)c1nc(C)c2cc3c(cc2n1)CCC3	67713054	DHKIENRZKXGEEG-UHFFFAOYSA-N	318.424	3.767	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(CCN2C[C@H]3CCC[C@@H]3C2)CC1	170591398	HCXJQDCEPZSZKN-IAGOWNOFSA-N	322.493	3.756	0	50	DHAA	
CN(Cc1cnccn1)C(=O)c1ccccc1Oc1ccccc1	172154169	DQEZECARMXEJAG-UHFFFAOYSA-N	319.364	3.541	0	50	DHAA	
CC[C@H](Cc1ccccc1)N(C)C(=O)c1cccc2cn[nH]c12	174024550	BGBUILIUEDUMCU-MRXNPFEDSA-N	307.397	3.656	0	50	DHAA	
Cc1nc(-c2cc3c(s2)CCN(C[C@H]2CCCO2)C3)cs1	180875998	LUUOYTAHPZIKLS-CYBMUJFWSA-N	320.483	3.717	0	50	DHAA	
Cc1n[nH]c(C)c1CCN(C)Cc1ccc([C@@H]2CCCO2)s1	215135837	HNKCFRKONSQCSJ-INIZCTEOSA-N	319.474	3.614	0	50	DHAA	
COCC[C@@H]1CCCCN(C(=O)Cc2ccc(Cl)s2)C1	253397975	HTFORAVXDFQFTR-LBPRGKRZSA-N	315.866	3.609	0	50	DHAA	
CSCCCN(C)C(=O)Nc1cc(F)ccc1OC(F)F	281909041	IUABQLPJIKHJOZ-UHFFFAOYSA-N	322.352	3.644	0	50	DHAA	
COCCC(=O)Nc1ccc(Oc2ccncc2)c(Cl)c1	339641600	BPHCDWUWJOQRPM-UHFFFAOYSA-N	306.749	3.502	0	50	DHAA	
CN(C(=O)CCc1cncnc1)[C@H]1CCCC[C@@H]1c1ccccc1	416014431	SOVTWHCOROQILB-MOPGFXCFSA-N	323.440	3.594	0	50	DHAA	
Cc1nc(Nc2ccc(Nc3ncccn3)cc2)c2cc[nH]c2n1	443947454	OALCVFKKDQHIPC-UHFFFAOYSA-N	317.356	3.544	0	50	DHAA	
Cc1ccsc1[C@H](CO)N[C@@H](C)c1ccc(C(F)F)nc1	657923103	QQXYUNHCPRKYHL-GWCFXTLKSA-N	312.385	3.773	0	50	DHAA	
CC(C)[C@@H](NCc1cc(O)cc(Cl)c1)c1nc(C2CC2)no1	893344958	HHHCEHFYSVKTPB-CQSZACIVSA-N	321.808	3.793	0	50	DHAA	
O=C(N[C@@H](c1ccccn1)C1CC1)c1ccccc1OC1CC1	906250442	VSOCXCGNCWVELZ-GOSISDBHSA-N	308.381	3.504	0	50	DHAA	
Cc1nc(N2CCC(c3ccnc(O)c3)CC2)ccc1Cl	1772810746	KQAYTVRSFYENSV-UHFFFAOYSA-N	303.793	3.528	0	50	DHAA	
CC(C)(C)c1cc2c(=O)n(C[C@@H]3CC4CCC3CC4)ccn2n1	1875357491	JNJQUOUEJUGENF-NRXISQOPSA-N	313.445	3.620	0	50	DHAA	
CCOC(=O)Nc1cccc2c(NC(=O)OCC)cccc12	398053	UBDCNFBBUHMLQO-UHFFFAOYSA-N	302.330	3.977	0	50	DHAA	
CC(=O)Nc1cc(C(=O)Nc2ccc(C)cc2)ccc1Cl	458319	SSKQXDUZZJZZIQ-UHFFFAOYSA-N	302.761	3.859	0	50	DHAA	
Nc1nc(Nc2cccc(F)c2)sc1C(=O)c1ccccc1	1423554	CGDCHWZCEONCMK-UHFFFAOYSA-N	313.357	3.839	0	50	DHAA	in-vitro
O=C(O)c1cccc(Cn2nc(C(F)F)cc2C(F)F)c1	2549574	GKACXWGDIMCKNC-UHFFFAOYSA-N	302.227	3.505	0	50	DHAA	in-vitro
Cc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1	2835222	OPEDJVRECFZVND-UHFFFAOYSA-N	304.411	3.996	0	50	DHAA	
O=C(Nc1cccc2ncccc12)c1cc2ccccc2oc1=O	4156577	GXCMITGYWOZJFA-UHFFFAOYSA-N	316.316	3.594	0	50	DHAA	
CCOc1cccc(NC(=O)COc2ccc(Cl)cc2)c1	9816435	FOLANRRIJWHCIS-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
O=C(O)c1ccccc1SCc1nnc(-c2ccccc2)o1	11692907	KKEDEKACMLWWTE-UHFFFAOYSA-N	312.350	3.727	0	50	DHAA	
Cc1cccc(C)c1Oc1ncccc1CNCc1c[nH]cn1	11819595	BWYXHHKZSZHVTJ-UHFFFAOYSA-N	308.385	3.504	0	50	DHAA	
FC(F)(F)c1ccccc1CNCCc1ccc2c(c1)OCO2	19720459	XAOSXQKIDRPFJE-UHFFFAOYSA-N	323.314	3.766	0	50	DHAA	
CSc1ccc(CN(C(=O)[C@H](C)OC(C)C)C2CC2)cc1	55119647	OKMPSETZYWZJFN-ZDUSSCGKSA-N	307.459	3.713	0	50	DHAA	
Cc1ccccc1C(=O)Nc1ccc(OC2CCN(C)CC2)cc1	65363052	CRWDKTNYBCKUIP-UHFFFAOYSA-N	324.424	3.720	0	50	DHAA	
Cc1ccc(-c2noc([C@@H](C)NC3CCSCC3)n2)cc1	65381686	QCTLNRACSIMZDO-GFCCVEGCSA-N	303.431	3.591	0	50	DHAA	
CC(C)=CCC[C@@H](C)c1c(-c2ccccc2)ncn1CC(N)=O	65455320	QPALOZDRCLKJCB-OAHLLOKOSA-N	311.429	3.885	0	50	DHAA	
CCc1ccc(CN2CCC(c3cc(C(C)C)[nH]n3)CC2)nc1	67921594	PPFCKUVGJHTCKH-UHFFFAOYSA-N	312.461	3.870	0	50	DHAA	
CCOc1cccc([C@H]2CC(=O)Nc3c2cnn3C(C)(C)C)c1	72140690	WRLKEGMJEQOGSU-CQSZACIVSA-N	313.401	3.511	0	50	DHAA	
CCN(C(=O)Nc1cccc(C(C)=O)c1)[C@@H]1CCOC(C)(C)C1	96150005	QNALLPCIODKYRF-MRXNPFEDSA-N	318.417	3.701	0	50	DHAA	
CCSc1ncc(CN2CC[C@@H](c3ccc(F)cc3)C2)cn1	97594755	NOWFSPXFNZLJFD-OAHLLOKOSA-N	317.433	3.717	0	50	DHAA	
COc1ccccc1[C@@H]1C[C@H]1C(=O)NC[C@@H]1CCc2ccccc21	110374010	XPVYMAYIDBEEEL-ZYSHUDEJSA-N	321.420	3.645	0	50	DHAA	
O=C(Nc1cc(Cl)ccc1O)c1cc(Cl)c(Cl)[nH]1	129456879	UKWOPQQVFNBSNX-UHFFFAOYSA-N	305.548	3.933	0	50	DHAA	
CC1(C)CCC[C@H](C(=O)Nc2ccc(-n3cncn3)c(F)c2)C1	179323475	RXPXDMTVRBEGTJ-LBPRGKRZSA-N	316.380	3.561	0	50	DHAA	
Fc1ccc2c(c1)[C@H](Sc1nc3ncncc3[nH]1)CCC2	186758346	FOBZCKOUKSHAFV-CYBMUJFWSA-N	300.362	3.662	0	50	DHAA	
CC1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)s2)CC1	187342012	PDDUROYUMWHBBH-UHFFFAOYSA-N	309.822	3.664	0	50	DHAA	
COc1ccc2[nH]c(C(=O)N3CCC[C@H]3c3ccccn3)cc2c1	216296998	LTYQWGLBKNGCAO-SFHVURJKSA-N	321.380	3.549	0	50	DHAA	
Cc1ccc2c(c1)[C@H](NCc1cccc(N3CCC3=O)c1)CC2	225668751	BDGYATZGEIZUIY-LJQANCHMSA-N	306.409	3.509	0	50	DHAA	
N=C(O)[C@@H]1CCC[C@@H](C(=O)N2CCc3cc(Cl)ccc32)C1	332040319	XUOKYQKLFSPDDX-VXGBXAGGSA-N	306.793	3.571	0	50	DHAA	
COc1ccnc(Oc2ccc(-n3ncc4ccccc43)cc2)n1	340788599	WFIUNRMWNSREJL-UHFFFAOYSA-N	318.336	3.616	0	50	DHAA	
C[C@H](c1nc2ccccc2o1)N1CCOCC2(CCCC2)C1	364328653	OKGDAQXXKLBRQR-CQSZACIVSA-N	300.402	3.781	0	50	DHAA	
CCN(Cc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCOC1	534670775	NXVSTCBVHJXBDY-OAHLLOKOSA-N	324.852	3.688	0	50	DHAA	
CC(C)c1ccc(-c2noc(-c3cn(C4CCC4)nn3)n2)cc1	647379469	LVWPMWRJINQMSI-UHFFFAOYSA-N	309.373	3.844	0	50	DHAA	
Cc1noc(C(F)F)c1C(=O)N[C@H]1C[C@H](c2ccccc2F)C1	684779543	UUJWXTAHNRKASC-MGCOHNPYSA-N	324.302	3.736	0	50	DHAA	
CS[C@@H]1CC[C@@H](NC[C@H](O)Cc2ccc3ccccc3c2)C1	819112663	HHSGVWGFDSMPAV-GUDVDZBRSA-N	315.482	3.617	0	50	DHAA	
c1ccc2c(c1)CC[C@@H]2CCc1nc([C@@H]2CN3CCC2CC3)no1	1262114287	RVSYKCZCUIDEIG-CRAIPNDOSA-N	323.440	3.541	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)[C@@H]3CC34CCC4)[C@H]2C)cc1F	1875297874	GSTYJJHAWLKZKE-CFVMTHIKSA-N	317.404	3.729	0	50	DHAA	
O=C(NCc1cccnc1)N1[C@H]2CC[C@@H](C2)[C@@H]1c1ccccc1	1875313100	HGQOBPOXBANKEW-BZSNNMDCSA-N	307.397	3.517	0	50	DHAA	
O=C1Nc2cc(Cl)ccc2N(C(=O)C2CC2)c2ccccc21	1875339767	XTBOPAKIOFFTCE-UHFFFAOYSA-N	312.756	3.980	0	50	DHAA	
Clc1ccc(OC[C@H]2C[N@]2C2CCC2)cc1N1CCCC1	1875380684	WIPMYNUOFBDKFB-JLTOFOAXSA-N	306.837	3.556	0	50	DHAA	
CN(Cc1cc(C2CCC2)n[nH]1)Cc1ccnc2ccccc12	2325775429	HJEICYRBURMKPZ-UHFFFAOYSA-N	306.413	3.857	0	50	DHAA	
FC1(F)[C@@H]2CC[C@H](Nc3ncnc4c3ccn4C3CC3)C[C@H]21	2325790601	XHUQUWBDDZIIPN-ZWKOPEQDSA-N	304.344	3.612	0	50	DHAA	
O=S(=O)(Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1	101225	JDIKOGIZKAGIGB-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
COc1cccc(NC(=O)CSc2ccc3ccccc3n2)c1	210971	LXNWHFYWKGXRGT-UHFFFAOYSA-N	324.405	3.974	0	50	DHAA	
CC(C)COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1	307060	NBOXOFSLBOEEDG-UHFFFAOYSA-N	309.365	3.518	0	50	DHAA	
O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1	355042	VUAMWEZSKAOCGZ-ZJUUUORDSA-N	314.168	3.599	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)no1	372151	PLWVXUYTAUQFGK-UHFFFAOYSA-N	304.655	3.908	0	50	DHAA	
CC(=O)c1cccc(NC(=O)NCCc2ccc(Cl)cc2)c1	610146	CGCYEPPBGPPQQH-UHFFFAOYSA-N	316.788	3.907	0	50	DHAA	
O=Cc1ccc(OC(=O)c2cccs2)c(Br)c1	615712	IGULOSOEARNFHO-UHFFFAOYSA-N	311.156	3.542	0	50	DHAA	
O=S(=O)(Nc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1	1114743	XVCKIANHPJDVBJ-UHFFFAOYSA-N	320.172	3.933	0	50	DHAA	
C[C@H]1CCCCN1CCCNC(=O)Nc1ccc(Cl)cc1	2164632	LWGPQGCCDUPZBP-ZDUSSCGKSA-N	309.841	3.726	0	50	DHAA	
CCn1ncc(Cl)c1C(=O)Nc1ccccc1C(F)(F)F	2767632	XFVRBNMTHWNRFH-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
CCc1ccccc1NC(=O)c1cc(-c2ccccc2O)on1	3908569	PRNAEAAUWQALQH-UHFFFAOYSA-N	308.337	3.862	0	50	DHAA	
COc1cc(NC2C3CC4CC(C3)CC2C4)cc(OC)c1OC	4007934	HNOGXMXWNPDPRQ-UHFFFAOYSA-N	317.429	3.949	0	50	DHAA	
CCc1ccccc1NC(=O)c1nnn(-c2ccc(F)cc2)c1C	8592022	VSEFPSZXHNQBKP-UHFFFAOYSA-N	324.359	3.530	0	50	DHAA	
CC[C@H](Sc1cc(C)ncn1)C(=O)Nc1ccccc1C	11903294	XBAUIPCELAHBAI-AWEZNQCLSA-N	301.415	3.603	0	50	DHAA	
CC(C)Cc1cn[nH]c1[C@@H]1CCCN(Cc2ccc(O)cc2)C1	12151072	FOOHPDASMCFZGG-MRXNPFEDSA-N	313.445	3.693	0	50	DHAA	
Cc1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)nc1	12934061	TXQVSGHMHOVSFY-LBPRGKRZSA-N	304.777	3.758	0	50	DHAA	
COc1ccc(Cl)cc1-n1c(=S)[nH]c2ccccc2c1=O	18179863	SEKRYCNFPPEXQW-UHFFFAOYSA-N	318.785	3.710	0	50	DHAA	
CC[C@H](C)NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C	20573017	GZIVRJXLVBTRSA-NSHDSACASA-N	318.396	3.607	0	50	DHAA	
c1cncc(CN2CCC([C@H]3CCN(C4CCCC4)C3)CC2)c1	20599855	OYNUKNCYOADSJC-IBGZPJMESA-N	313.489	3.558	0	50	DHAA	
CC(C)CNC(=O)c1ccc([C@H]2CCCN2CC(C)C)s1	23506952	NLUGFMMFXXKKMG-CQSZACIVSA-N	308.491	3.927	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC[C@](O)(c2ccc(Cl)cc2)C1	35287408	RBRPGHIERRRXHR-MRXNPFEDSA-N	311.809	3.559	0	50	DHAA	
COc1ccc(-c2nn3c(NC(C)C)cc(C)nc3c2C)cc1	40216877	UAVRHQGGKSUIAP-UHFFFAOYSA-N	310.401	3.842	0	50	DHAA	
CC(C)(C)C(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O	40284378	BXRNTBFRGXQTNC-UHFFFAOYSA-N	320.392	3.679	0	50	DHAA	
CC[C@@H](C)N(Cc1ccccc1F)C(=O)c1sc(N)nc1C	55098752	LTPDVSUSZFBJHQ-SNVBAGLBSA-N	321.421	3.614	0	50	DHAA	
Cc1ccsc1-c1nccn1Cc1cn2ccsc2n1	71762553	VKEUKFUIBZAANI-UHFFFAOYSA-N	300.412	3.678	0	50	DHAA	
Clc1ccc(N2CCC(c3nccn3CC3CC3)CC2)nc1	82134395	DTILANSDZODQOG-UHFFFAOYSA-N	316.836	3.726	0	50	DHAA	
COc1ccc(-n2cnc3cc(-c4ccncc4)ccc32)cc1O	95802908	WUUDTPHXOXEUJT-UHFFFAOYSA-N	317.348	3.802	0	50	DHAA	
C[C@@H](NC(=O)c1coc2ccccc12)c1nc2ccccc2[nH]1	113048199	NGHNXXQXAQGVQS-LLVKDONJSA-N	305.337	3.800	0	50	DHAA	
CCc1nnc(NC(=O)N2CC[C@@H](C)C[C@@H]2c2ccco2)s1	153546664	MGWQDPIISSJUPG-GHMZBOCLSA-N	320.418	3.699	0	50	DHAA	
C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)CCC1=O	170601533	IFIYESQQOBLCKQ-QGZVFWFLSA-N	323.436	3.704	0	50	DHAA	
Cc1c(Cl)cccc1C(=O)N1CCCC[C@H]1CCC(=O)O	219543430	MGORGQNHBJQPFW-LBPRGKRZSA-N	309.793	3.508	0	50	DHAA	
COc1ccc(C(=O)C2CCN(c3ncc(C)s3)CC2)cc1	241884894	SYPBLXPCPININY-UHFFFAOYSA-N	316.426	3.559	0	50	DHAA	
CO[C@@]1(C)CCCN(C(=O)Nc2ccc3cc[nH]c3c2)CC1	253432654	MFHCSMHBIOLSDX-KRWDZBQOSA-N	301.390	3.591	0	50	DHAA	
O=C(CCc1cnccn1)N1CCC[C@H]1CCC1CCCCC1	279717405	BJDSEHFXJDDGKH-SFHVURJKSA-N	315.461	3.761	0	50	DHAA	
C[C@H]1CC[C@H](C(=O)N[C@@H](Cn2ccnc2)c2ccccc2)CC1	584902327	XTRBUWGUPGRNJR-SZMVWBNQSA-N	311.429	3.567	0	50	DHAA	
C[C@@H](CC1CCCCC1)NC(=O)c1n[nH]c2c1CCCCC2	622561486	DVMJLFYBHPDTRW-ZDUSSCGKSA-N	303.450	3.767	0	50	DHAA	
CCc1cc(N)nc(SCCCOc2cc(C)cc(C)c2)n1	1459063906	LZZCSGLZRDQZBR-UHFFFAOYSA-N	317.458	3.799	0	50	DHAA	
Cc1ccc(C(=O)N[C@H](C)CN(C)CC2CC(C)(C)C2)s1	1875335551	TWGBLBKFDFDZNJ-GFCCVEGCSA-N	308.491	3.543	0	50	DHAA	
Cc1csc(-c2cccc(OC[C@@H]3C[N@]3CC3CC3)c2)n1	1875381393	TUKSICLBHQKQEJ-KXBFYZLASA-N	300.427	3.592	0	50	DHAA	
C(=C/c1ccc(OC[C@@H]2C[N@]2C2CCC2)cc1)\c1ccncc1	1875381808	IJCWXIPKMFUKSR-XMODAUATSA-N	306.409	3.868	0	50	DHAA	
Cc1nc2cc(NC(=O)c3cnc4snc(C)c4c3)ccc2o1	2325729495	JPARPCCMKCIGQK-UHFFFAOYSA-N	324.365	3.702	0	50	DHAA	
CC(C)n1c(SCc2conc2C(C)(C)C)nnc1N(C)C	2325772408	PESJRCXWTCEHBG-UHFFFAOYSA-N	323.466	3.503	0	50	DHAA	
O[C@@H](Cn1ccnc1)c1cccc(-c2cc(F)ccc2F)c1	2325880129	VSWOHKUHGYCFCA-KRWDZBQOSA-N	300.308	3.562	0	50	DHAA	
CC(=O)c1c(C)oc(C)c1CSCc1ccc(C(=O)O)o1	32624	BANBAKFJZYPYHY-UHFFFAOYSA-N	308.355	3.824	0	50	DHAA	
Cc1ccnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1	178544	QIXGIEOYVQLWPA-UHFFFAOYSA-N	304.777	3.678	0	50	DHAA	
O=C(CSc1ncccn1)N(c1ccccc1)c1ccccc1	314652	HSGYPRUQJXDIIM-UHFFFAOYSA-N	321.405	3.934	0	50	DHAA	
CCOC(=O)c1c(N)sc2c1CC[C@H](c1ccccc1)C2	371698	QQEZPAFQKVECBA-LBPRGKRZSA-N	301.411	3.780	0	50	DHAA	
Cc1ccc(CSCC(=O)Nc2ccccc2C(=O)O)cc1	618573	BWMNEKYCODLXTQ-UHFFFAOYSA-N	315.394	3.565	0	50	DHAA	
COc1ccccc1N1C(=O)S/C(=C\c2cccs2)C1=O	1138286	BKUCORUQBOZHFL-LCYFTJDESA-N	317.391	3.998	0	50	DHAA	
COc1ccc(OCCCCOc2ccccc2OC)cc1	2904935	ALWNGFDLEYPLNH-UHFFFAOYSA-N	302.370	3.942	0	50	DHAA	
O=C(NCCN1CCCCC1)c1ccc(-c2ccccc2)cc1	4750497	XMVFAHQBMBZBQI-UHFFFAOYSA-N	308.425	3.569	0	50	DHAA	
COc1ccccc1CNCc1ccccc1Br	4996579	DRJJKPKCDVSARC-UHFFFAOYSA-N	306.203	3.748	0	50	DHAA	
Cc1cc(C)n2c(SCc3ccc(Cl)cc3)nnc2n1	5213422	IQPADPSPVWHGHZ-UHFFFAOYSA-N	304.806	3.687	0	50	DHAA	
C/C=C(\C)CN[C@@H]1CCCN(c2ccc(C(F)(F)F)cn2)C1	11775691	HVMYVEAXGXIARY-PTJFDQCRSA-N	313.367	3.625	0	50	DHAA	
COC[C@H]1CCCCN1Cc1nc(-c2cccc(C)c2)oc1C	12571956	FTZCNBHJIYSKBF-QGZVFWFLSA-N	314.429	3.959	0	50	DHAA	
CC[C@@H](c1ccc(OC)cc1)N(CC)C(=O)C1(COC)CCC1	55326267	SYDAMZSBJPSSQN-KRWDZBQOSA-N	319.445	3.812	0	50	DHAA	
Cc1oc(-c2cccc(F)c2F)nc1CN(C)CCC(C)(C)O	71748081	OZWNAWHHBSNJEI-UHFFFAOYSA-N	324.371	3.521	0	50	DHAA	
Cc1cc(Cl)ccc1-c1cc(NCC(=O)O)nc2[nH]ccc12	72151643	UWXBCGXGIKOJSB-UHFFFAOYSA-N	315.760	3.688	0	50	DHAA	
CCSc1ccccc1NC(=O)NCc1nc(C)cc(C)n1	96141316	PXSLSPZKPXLQQI-UHFFFAOYSA-N	316.430	3.527	0	50	DHAA	
Cc1cc(C(=O)N2CCCC[C@@H]2c2cn[nH]c2)cc(C)c1F	122010650	CBERURDYZWOVAU-OAHLLOKOSA-N	301.365	3.533	0	50	DHAA	
COc1cc(C(=O)N[C@H](C)c2ccc(SC(C)C)cc2)on1	155826139	DSUCIBALJCMUFA-LLVKDONJSA-N	320.414	3.675	0	50	DHAA	
COc1cccc(C)c1NC(=O)N[C@@H]1CCOC2(CCCC2)C1	194998990	LFXDJTDHEPLSID-CQSZACIVSA-N	318.417	3.617	0	50	DHAA	
O=C(CCc1ccc(-c2ccccc2)cc1)NC[C@H]1CCCCO1	219900888	VTGRXSPSQMAKIT-HXUWFJFHSA-N	323.436	3.972	0	50	DHAA	
CS[C@@H]1CC[C@H](NC(=O)N(C2CC2)[C@@H](C)c2ccco2)C1	221850577	DSXMPPVTLDPPRD-SGMGOOAPSA-N	308.447	3.799	0	50	DHAA	
Cn1cccc1[C@@H]1CCCCN1C(=O)CCCc1nccs1	283462946	OPVIQXOEMSEBDH-HNNXBMFYSA-N	317.458	3.558	0	50	DHAA	
O=C(NCc1cccnc1)N1C[C@H](c2ccccc2)[C@H]2CCC[C@@H]21	284951091	DWPNBPPEPGJUDV-QRVBRYPASA-N	321.424	3.559	0	50	DHAA	
COC[C@@H]1CCCCN(C(=O)c2ccc(F)c3ccccc23)C1	328589018	XPUQKOJGWFYIOZ-CQSZACIVSA-N	315.388	3.868	0	50	DHAA	
Fc1cccc([C@H]2CN(Cc3cc4cccnc4o3)CCO2)c1	449020657	WOGORVNEIZUGJH-QGZVFWFLSA-N	312.344	3.540	0	50	DHAA	
CO[C@H]1CCN(C[C@@H]2[C@@H](c3ccccc3)C2(F)F)CC1(C)C	930640505	UPQZBBFSBIQQFB-OWCLPIDISA-N	309.400	3.782	0	50	DHAA	
Cc1cccc(-c2cccc(C(=O)N3CCC[C@@H](C(=O)O)C3)c2)c1	1506402629	IXLMBTNWTHPHQC-GOSISDBHSA-N	323.392	3.599	0	50	DHAA	
CO[C@@H]1CCC[C@@]12CCCN(c1nc(C)nc3ccccc13)C2	1704303222	FUTXBNZASMFYJZ-MJGOQNOKSA-N	311.429	3.724	0	50	DHAA	
Cc1ccc(NC(=O)CN2CCC[C@H](c3ccncc3)CC2)cc1	1875281714	RKWCDMFXRKVBCT-KRWDZBQOSA-N	323.440	3.598	0	50	DHAA	
CC[C@@H](CNc1noc(-c2ccc(Cl)cc2)c1C(=O)O)OC	2356153587	NEDBFMNKOFLAGV-NSHDSACASA-N	324.764	3.530	0	50	DHAA	
O=C(Nc1ccc(Cl)cn1)c1cc(F)c(F)cc1Cl	36039	BDILZMWXJCJXRY-UHFFFAOYSA-N	303.095	3.919	0	50	DHAA	
CC(=O)N1N=C(c2ccc(Cl)cc2Cl)OC12CCCC2	39268	RSATYEUYBKNJBM-UHFFFAOYSA-N	313.184	3.804	0	50	DHAA	
CC(C)(C)CC(=O)Nc1cccc(I)c1	311926	XJUOCVNNGHRKSL-UHFFFAOYSA-N	317.170	3.666	0	50	DHAA	
CCOC(=O)c1ccc(NC(=O)Nc2ccccc2F)cc1	398582	VBTZVXMYIIFSRH-UHFFFAOYSA-N	302.305	3.646	0	50	DHAA	
COc1ccc(OC)c(NC(=S)Nc2ccccc2F)c1	619160	MBHIHOJRTHGISP-UHFFFAOYSA-N	306.362	3.652	0	50	DHAA	
c1ccc2c[n+](CCC[n+]3ccc4ccccc4c3)ccc2c1	1668735	HBXFIMPYRSNUQN-UHFFFAOYSA-N	300.405	3.658	0	50	DHAA	
Nc1sc2c(c1C(=O)NCc1ccco1)CCCCCC2	2558531	YAHYTIKRNCXJNM-UHFFFAOYSA-N	304.415	3.512	0	50	DHAA	
C[C@@H](NC[C@H](O)COCc1ccc(Cl)cc1)c1ccccc1	2686918	MEFYHBGGTGOIRY-KDOFPFPSSA-N	319.832	3.568	0	50	DHAA	
CN(C)CCOCCOc1c(Cl)cc(Cl)cc1Cl	2824117	CMXRCYUGRLXSHQ-UHFFFAOYSA-N	312.624	3.604	0	50	DHAA	
CCCCc1ccc(-n2c(S)nnc2-c2ccncc2)cc1	5870348	HTNCCFRXYJHPFT-UHFFFAOYSA-N	310.426	3.961	0	50	DHAA	
O=C(O)CCC(=O)Nc1ccccc1Sc1ccccc1	6700436	URJZZUXQDYUNAO-UHFFFAOYSA-N	301.367	3.641	0	50	DHAA	
CCn1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1	6726051	JPMPZCOQQCSRER-UHFFFAOYSA-N	317.698	3.828	0	50	DHAA	
CC[C@H](C)[C@H](c1nc(C(C)C)no1)N1Cc2ccccc2C1=O	20867190	SONPWMQDVBHGCJ-SWLSCSKDSA-N	313.401	3.936	0	50	DHAA	
CCOC(=O)c1cc2cc(NC(=O)OC(C)(C)C)ccc2o1	29753699	GCEPJGJODYXZTA-UHFFFAOYSA-N	305.330	3.957	0	50	DHAA	
CN(C)c1ccc(NC(=O)c2cc(Cl)cn2C)cc1Cl	48296154	GUEHTDYEQMTEDU-UHFFFAOYSA-N	312.200	3.650	0	50	DHAA	
Cc1ccccc1[C@@H]1CC(=O)Nc2c1cnn2-c1ccccc1	65361989	LUQYDRUPLSXGKA-INIZCTEOSA-N	303.365	3.655	0	50	DHAA	
CCCN(C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCCC[C@H]1O	72115766	QCNHCEWGKRZWTK-HUUCEWRRSA-N	310.825	3.887	0	50	DHAA	
Cc1nc([C@H](C)N(C)Cc2nc(-c3ccco3)no2)c(C)s1	77505866	MWQBJYDGAFGWFK-VIFPVBQESA-N	318.402	3.596	0	50	DHAA	
Fc1cc(F)cc(CCNc2ncnc3ccc(F)cc23)c1	170605772	AIOZTUYNPUSZJM-UHFFFAOYSA-N	303.287	3.702	0	50	DHAA	
C[C@H](C(=O)N1CCCCCC1)N1CCC[C@@]2(CC=CCC2)C1	170626896	VAHGGHDEELJVNP-MJGOQNOKSA-N	304.478	3.600	0	50	DHAA	
CCCc1cc(C(=O)N2CCC[C@@H]2C[C@H]2C[C@H]3CC[C@H]2C3)[nH]n1	225406705	JYWCKWSBZKXGMB-LJIGWXMPSA-N	315.461	3.793	0	50	DHAA	
Cc1ccc(CCC(=O)N[C@@H]2CCOc3ccc(F)cc32)s1	290891737	UWVPFZDNTGRETA-OAHLLOKOSA-N	319.401	3.768	0	50	DHAA	
CSC[C@@H]1CCCN(C(=O)NCc2cccc(Cl)c2)C1	293038705	VWOCATWIMRCBJJ-CYBMUJFWSA-N	312.866	3.625	0	50	DHAA	
Cc1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2C)n(C)n1	331557989	PCSJAQNMUOJQBM-HNNXBMFYSA-N	316.380	3.545	0	50	DHAA	
CCOc1cc(N[C@H](c2ccccc2)c2nc[nH]n2)ccc1C	343724523	RJYUJBUPPOQFOE-QGZVFWFLSA-N	308.385	3.713	0	50	DHAA	
CCCc1cc(O)nc(/C(=C\c2cc(C(=O)O)cs2)CC)n1	435338944	LWEVUPBZFGMPNU-POHAHGRESA-N	318.398	3.845	0	50	DHAA	
CC[C@H](Cc1ccco1)NCc1nc2ccc(Cl)cc2[nH]1	822620682	WHVKBNKMXBMIDV-GFCCVEGCSA-N	303.793	3.920	0	50	DHAA	
Cc1cc(=NC(=O)[C@H]2CCOC3(CCCC3)C2)c2ccccc2[nH]1	906360653	VVHJGAJGACQDSF-HNNXBMFYSA-N	324.424	3.643	0	50	DHAA	
C[C@H](O)CCCN[C@H](c1ccc(Cl)cc1)c1ccccn1	926315275	PKQYJTMXJBBPDS-SUMWQHHRSA-N	304.821	3.575	0	50	DHAA	
Cc1nc(C2CCN(Cc3coc(C(C)(C)C)n3)CC2)[nH]c1C	931748173	JZZYYTWDLDUCHG-UHFFFAOYSA-N	316.449	3.692	0	50	DHAA	
O=C(Nc1cccc(-c2cnc[nH]2)c1)c1cccc2cc[nH]c12	952966978	XWSRZAHZEUAVHX-UHFFFAOYSA-N	302.337	3.810	0	50	DHAA	
COc1cccc(CN(CCCn2cccc2)C(C)C)c1OC	1529190688	MCIXQJLILGFZGF-UHFFFAOYSA-N	316.445	3.806	0	50	DHAA	
COc1ccc([C@@H]2CCN(C(=O)C[C@H](C)C3CC3)[C@H]2C)cc1F	1875298070	NPLAFAISHWHOER-HEHGZKQESA-N	319.420	3.975	0	50	DHAA	
O=C(NC[C@H]1CCCC2(CC2)C1)c1c[nH]nc1-c1ccccc1	1875349269	SEMWIMRXWBQRTO-AWEZNQCLSA-N	309.413	3.777	0	50	DHAA	
CCCCN(C(=O)Cc1cc(Cl)cnc1C)c1cccnc1	2325807037	WBCNQSBFXFLYNL-UHFFFAOYSA-N	317.820	3.814	0	50	DHAA	
COc1ccc(-c2nc3sc4c(c3c(=O)o2)CCCC4)cc1	78083	WXRHELRRZLRECR-UHFFFAOYSA-N	313.378	3.804	0	50	DHAA	
CC(=O)c1ccc(N2CCN(Cc3ccc(C)cc3C)CC2)cc1	210235	DOPDRYUBYVSJQU-UHFFFAOYSA-N	322.452	3.828	0	50	DHAA	
O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccncc1	262216	ZOWHNCHESFOYMB-UHFFFAOYSA-N	316.320	3.537	0	50	DHAA	
Cc1ccnc(SCC(=O)Nc2cccc3ccccc23)n1	419459	JTXIPGZJNCOQEA-UHFFFAOYSA-N	309.394	3.669	0	50	DHAA	
O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1F	457013	CZIFALOFZBNOKW-UHFFFAOYSA-N	322.792	3.535	0	50	DHAA	
Fc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1	483207	ICZIFOPCQSRVCY-UHFFFAOYSA-N	309.094	3.898	0	50	DHAA	
O=C(Nc1ccc(F)cc1)Nc1nnc(C2CCCC2)s1	1247323	RYVGYAIWOBDGIH-UHFFFAOYSA-N	306.366	3.979	0	50	DHAA	
COc1ccc([C@@H](O)[C@@H](c2ccccc2)n2nc(C)cc2C)cc1	1511410	GWMQVDWQOSRPSF-WOJBJXKFSA-N	322.408	3.832	0	50	DHAA	
O=C(O)c1ccccc1C(=O)O[C@H](c1ccccc1)C(F)(F)F	1571028	SQHLLFOWMYBRLG-CYBMUJFWSA-N	324.254	3.845	0	50	DHAA	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1	2576124	UMIXQOHZODWWEI-SNVBAGLBSA-N	320.172	3.644	0	50	DHAA	in-vitro
CC[C@H](C)CNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	2994024	BXRMUOJFVNNURK-UWVGGRQHSA-N	304.217	3.923	0	50	DHAA	
COc1ccc(CN2CCC[C@H]3CCCC[C@H]32)c(OC)c1OC	5578269	AOWNHSTZDKEGII-GDBMZVCRSA-N	319.445	3.867	0	50	DHAA	
Cc1ccc(-n2c(S)nnc2COc2cccc(C)c2)cc1	5687768	CZXQLCORKIRNNC-UHFFFAOYSA-N	311.410	3.752	0	50	DHAA	
C[C@H](CNC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccccc1	7775539	DBOKJTJQMCQRAX-CQSZACIVSA-N	305.381	3.610	0	50	DHAA	
CN(Cc1ccc(Br)cc1)C[C@H](O)c1ccccc1	19609106	ZDBSNVWWJUNUKN-INIZCTEOSA-N	320.230	3.615	0	50	DHAA	
CCc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1	19842360	MOPWHVWGYGEVEB-UHFFFAOYSA-N	312.432	3.706	0	50	DHAA	
Cc1nc(C(=O)N2CCC[C@@H]2c2cc(C(C)C)on2)cs1	65461912	USFIRXZROVSQLP-CYBMUJFWSA-N	305.403	3.540	0	50	DHAA	
Brc1ccc(-c2ccnc(N3CCCC3)n2)cc1	67320830	ZKNYMTXKIXUILH-UHFFFAOYSA-N	304.191	3.506	0	50	DHAA	
Cc1nc(C)n(Cc2nc(-c3ccccc3Cl)oc2C)n1	67678150	PONQVWCDOUNMJM-UHFFFAOYSA-N	302.765	3.560	0	50	DHAA	
Cc1nc(Cn2ccnc2-c2nc(C(C)C)cs2)cs1	71759178	GTXDBUMWAZIPEY-UHFFFAOYSA-N	304.444	3.943	0	50	DHAA	
COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccco2)cc1	102136141	QORDQQMUTHSXAO-MUJYYYPQSA-N	311.381	3.839	0	50	DHAA	
CC(C)Cc1nnc(NCc2ccc(OCC3CC3)cc2)o1	191534040	URZSOCVQVNAYQX-UHFFFAOYSA-N	301.390	3.669	0	50	DHAA	
Cc1ncsc1CCC(=O)N1CCc2ccc(F)cc2[C@@H]1C	216092495	LHXXIGFXVLNHDS-LBPRGKRZSA-N	318.417	3.669	0	50	DHAA	
CCC[C@H]1C[C@H](C(=O)Nc2cc(-c3ccc(C)o3)n[nH]2)CCO1	278831333	IRBCRBGETOIVOX-OLZOCXBDSA-N	317.389	3.512	0	50	DHAA	
CC(C)(C)c1nc(CN2[C@H](C(=O)O)C[C@H]3CCCC[C@H]32)cs1	299742965	LCCAVZKYAWGLIQ-BNOWGMLFSA-N	322.474	3.658	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)Nc1ccc(F)cc1Cl	299789982	AVFVKKRAVWPWCC-LBPRGKRZSA-N	314.788	3.902	0	50	DHAA	
Cc1cc(Nc2ccc3ncsc3c2)nc(-c2ccccn2)n1	597908365	MVIMGAXFFWYLOY-UHFFFAOYSA-N	319.393	4.200	0	50	DHAA	
C[C@H](NC[C@]1(O)CCc2ccccc21)c1ccc(C(F)F)nc1	850448151	QLAVDRUIMQMSLP-KPZWWZAWSA-N	318.367	3.504	0	50	DHAA	
O=C(Nc1ccnn1C1CCCC1)c1ccc(-c2cnco2)cc1	918553781	RDEYBQKIRICUSK-UHFFFAOYSA-N	322.368	3.906	0	50	DHAA	
S=c1nc(N2CCc3ccccc3C2)ncn1-c1ccccc1	1740816737	QXGWSIHXUGSMIH-UHFFFAOYSA-N	320.421	3.559	0	50	DHAA	
Cc1nc(-c2ccccc2OC[C@@H]2CC3CCN2CC3)cs1	1857682970	NIUIUBAADQAMOW-HNNXBMFYSA-N	314.454	3.982	0	50	DHAA	
Cc1nc(C)c(C)c(N2CCCc3c([nH]c4c(F)cccc34)C2)n1	2325732010	UYRWTSGJZUGLOJ-UHFFFAOYSA-N	324.403	3.975	0	50	DHAA	
O=c1oc(-c2cccc(F)c2)nc2ccc(Br)cc12	138863	RRGCYGKISYYHRT-UHFFFAOYSA-N	320.117	3.757	0	50	DHAA	
COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCCC2)n1	213228	QEBSQVHHCCHYHI-UHFFFAOYSA-N	323.318	3.771	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)N(c2ccccc2)C(C)C)n1	392215	IUDLHYDCTBXHJE-UHFFFAOYSA-N	315.442	3.627	0	50	DHAA	
COc1ccc2oc(=O)c(C(=O)Nc3cc(C)ccc3C)cc2c1	454470	GTHAJTXUUFJADY-UHFFFAOYSA-N	323.348	3.671	0	50	DHAA	
CCOc1ccc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2)C3(C)C)cc1	469431	VSLSWBVAZZCISO-RBUKOAKNSA-N	315.413	3.809	0	50	DHAA	
COc1ccc([C@@H](O)[C@H](c2ccccc2)n2nc(C)cc2C)cc1	1511406	GWMQVDWQOSRPSF-VQTJNVASSA-N	322.408	3.832	0	50	DHAA	
Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2C)s1	2851051	XUIRMUXWGHVJSZ-UHFFFAOYSA-N	313.835	3.539	0	50	DHAA	
Cc1ccc(NC(=O)c2c(C)noc2C)c(Br)c1	3328007	YDOXKMIELINTSR-UHFFFAOYSA-N	309.163	3.615	0	50	DHAA	
O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccs1	3557923	JMVHOBFXBJASFC-UHFFFAOYSA-N	300.210	3.914	0	50	DHAA	
C[C@H]1CN(C(=O)/C(=C\c2ccccc2)c2ccccc2)C[C@@H](C)O1	4589529	VZIYGZNKPNNMAY-PIMKSVOMSA-N	321.420	3.863	0	50	DHAA	
Cc1cc(Cl)ccc1OC[C@@H](O)CN1[C@@H](C)CCC[C@H]1C	5613215	OUWLRPBCDXCDNQ-LZWOXQAQSA-N	311.853	3.651	0	50	DHAA	
O[C@@H](CN(Cc1ccccc1)Cc1ccccc1)C(F)(F)F	5768900	WMHVXNPTZAJEOB-INIZCTEOSA-N	309.331	3.612	0	50	DHAA	
Cc1cc(N(C)C)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1	8843991	WWCBOJGCEMNYOS-UHFFFAOYSA-N	320.318	3.790	0	50	DHAA	
CCCN1CCC(NC(=O)c2csc3ccccc23)CC1	16603960	WINHXFYUHPWFNF-UHFFFAOYSA-N	302.443	3.506	0	50	DHAA	
CCOc1cccc(C(=O)Nc2ccnn2Cc2ccccc2)c1	28291288	SHTJPAUMJPYIJX-UHFFFAOYSA-N	321.380	3.582	0	50	DHAA	
O=C(O)c1cccc(-c2ccc(Oc3ccc(F)cc3)nn2)c1	32918466	GCNJGDJECFVLCM-UHFFFAOYSA-N	310.284	3.773	0	50	DHAA	
CC[C@H](C)N(Cc1ccsc1)C(=O)c1ccc(COC)o1	55359501	OJRYRMPGMXYXIU-LBPRGKRZSA-N	307.415	3.928	0	50	DHAA	
C/C(=C\c1ccco1)CN(Cc1ccccn1)C[C@H]1CCCO1	55575829	VFQCBPPREPLZCE-APEZIOSESA-N	312.413	3.759	0	50	DHAA	
O=C(c1cccc(Cn2cccn2)c1)N1CC[C@@H]1c1cccs1	65406496	XPSJEMJKKHEIJB-MRXNPFEDSA-N	323.421	3.580	0	50	DHAA	
CCOc1c(CN[C@@H]2CCc3ccccc3C2)cccc1OC	65503477	DUEQVUGEXKRHME-GOSISDBHSA-N	311.425	3.741	0	50	DHAA	
CC[C@@H](c1cccnc1)N(C)Cc1cnc(-c2ccco2)nc1	67489567	WDTHFFWXPLKTCP-INIZCTEOSA-N	308.385	3.715	0	50	DHAA	
COc1cc(C)c(-c2nc(CN3CCCC3)c(C)o2)cc1C	67868578	QSRYROURAHPJKX-UHFFFAOYSA-N	300.402	3.871	0	50	DHAA	
CC(C)c1nccn1[C@H](C)C(=O)NCCSC1CCCCC1	95504862	YVXGRPPHCZTDJJ-CQSZACIVSA-N	323.506	3.750	0	50	DHAA	
Cc1c(-c2ccccc2)n[nH]c1C(=O)N1CCC[C@@H]1c1ccco1	97522771	BTJNQJCQLDPMEU-OAHLLOKOSA-N	321.380	3.955	0	50	DHAA	
CSc1ccccc1N1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O	100618994	SMKCSAZTWGTXAA-CHWSQXEVSA-N	301.411	3.644	0	50	DHAA	
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C1CCCC1	101127825	OMWHWNXMGRTOLH-LNMJFAINSA-N	319.404	3.787	0	50	DHAA	
CCc1cc(NC(=O)c2ccc(-c3ccccc3F)o2)n(C)n1	116083433	JWXWQSGCAFQTBF-UHFFFAOYSA-N	313.332	3.634	0	50	DHAA	
Cc1cc(Cl)c2c(c1)[C@@H](NCCn1cc(C)cn1)CCCO2	123867436	VCTNQOXMHAYWHJ-INIZCTEOSA-N	319.836	3.657	0	50	DHAA	
Cc1ccc(CCC(=O)Nc2csc(-c3ccncc3)n2)o1	170596304	WOWUKKAHFUQTGG-UHFFFAOYSA-N	313.382	3.678	0	50	DHAA	
O=C(Nc1ccc(C(F)(F)F)cc1)c1nc2cccnc2s1	170617891	SREJGLVFLBRIID-UHFFFAOYSA-N	323.299	3.962	0	50	DHAA	
C[C@H]1CC(C)(C)CC[C@H]1NC(=O)N1CCC(OCC2CC2)CC1	170652249	HUBYIENWHRNAPS-WMLDXEAASA-N	322.493	3.802	0	50	DHAA	
CCc1cnc(NC(=O)N[C@H]2CCc3cc(F)ccc32)s1	174220474	XGVPCNIEIAQRGW-ZDUSSCGKSA-N	305.378	3.654	0	50	DHAA	
Cc1ccnc(NC(=O)c2cc(-c3ccccn3)ccc2Cl)n1	194665230	RNQGMNOMFJBTRE-UHFFFAOYSA-N	324.771	3.753	0	50	DHAA	
CC(C)c1cc([C@H]2CCCN2C(=O)c2n[nH]c3ccccc23)no1	222322873	AHENUROAOYEBSQ-OAHLLOKOSA-N	324.384	3.652	0	50	DHAA	
COC1CCN(C(=O)c2ccccc2-c2ccccc2F)CC1	223702859	JCWGCRIJTWGKDB-UHFFFAOYSA-N	313.372	3.744	0	50	DHAA	
c1ccc(-c2nc(CN3CCOCc4ccccc43)co2)cc1	241466155	NVERUOXUWHRPQM-UHFFFAOYSA-N	306.365	3.878	0	50	DHAA	
Cc1nc(CC(=O)N(C)[C@@H](C)c2nc(C)sc2C)c(C)s1	244605552	FASNDSUZHBVIOI-QMMMGPOBSA-N	323.487	3.595	0	50	DHAA	
CCC[C@@H](CC)S(=O)(=O)N[C@@H](C)c1ccc(F)c(F)c1	252508064	XBWLADWMFASOPC-CMPLNLGQSA-N	305.390	3.524	0	50	DHAA	
CC(C)n1cnc(C(=O)N2CCC[C@H]2/C=C/c2ccccc2)c1	253395798	RVNXRZOAUBYCKU-DVQDXYAYSA-N	309.413	3.782	0	50	DHAA	
Cc1nc(C(=O)N2CCC[C@@H](C)c3ccccc32)ccc1C(=O)O	263374432	ZWWQFFJNVSAUFR-GFCCVEGCSA-N	324.380	3.632	0	50	DHAA	
Oc1cc(OC(F)F)c(Br)cc1Br	263623030	CZFXYXUZFBNAHT-UHFFFAOYSA-N	317.911	3.519	0	50	DHAA	
O=C(c1ccc([C@@H]2CCCOC2)cc1)N1CCC[C@H]2CCC[C@@H]21	355627248	PZIIKSHYBAHCSO-QRQLOZEOSA-N	313.441	3.985	0	50	DHAA	
COc1ccccc1[C@H](C)CC(=O)NCC(C)(C)OCC1CC1	408520941	CGHPCUPVGFZHOF-CQSZACIVSA-N	319.445	3.510	0	50	DHAA	
Cc1nccn1Cc1ccccc1NC(=O)c1ccccc1F	828180142	BNUWFTBSEFAQFA-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
C[C@H]1COCC[C@H]1c1noc(C[C@@H]2C[C@H]2Cc2ccccc2)n1	924052043	LPLWDHFUOCQQEB-PQEBFOHHSA-N	312.413	3.631	0	50	DHAA	
CCN(C[C@@H]1CCCCO1)C(=O)c1cc2c(Cl)cccc2[nH]1	952984824	NQIURHBMBQFIIU-LBPRGKRZSA-N	320.820	3.853	0	50	DHAA	
Cc1cc(C)n(-c2nc3ccc(Br)cc3s2)n1	1615890632	MXLPDEGQIWDZSD-UHFFFAOYSA-N	308.204	3.861	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H]3C[C@]3(C)C2)c2cc(Cl)ccc2n1	1772813447	AURLDORZXVVTCI-PIGZYNQJSA-N	300.789	3.679	0	50	DHAA	
CC1(C)CC[C@@H](N2CCC(c3nnc4n3CCCCC4)CC2)C1	1857695575	PAKPKWUEWHUFQZ-MRXNPFEDSA-N	316.493	3.763	0	50	DHAA	
Cc1noc(C2CN(C[C@@H](C)c3ccc4ccccc4c3)C2)n1	2325801833	XYZLBYMTHCXTED-CYBMUJFWSA-N	307.397	3.734	0	50	DHAA	
CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1C	227410	WLQVWIFBSHYTQC-UHFFFAOYSA-N	321.373	3.933	0	50	DHAA	
Cc1ccc(NC(=O)Cc2ccccc2Br)cc1	406445	BYQYHGMABAGJMR-UHFFFAOYSA-N	304.187	3.939	0	50	DHAA	
O=C(Nc1cccc(F)c1)c1ccc(Br)s1	1056064	IMZRUHZOKVLDAW-UHFFFAOYSA-N	300.152	3.902	0	50	DHAA	
CCCN(CCC)C[C@H](O)COc1ccc2ccccc2c1	2665515	ZJRPTUFWNFAMSR-SFHVURJKSA-N	301.430	3.702	0	50	DHAA	
O=CNc1ccccc1Oc1c(F)c(F)c(F)c(F)c1F	2905034	NXRLJACDMJPDQI-UHFFFAOYSA-N	303.186	3.743	0	50	DHAA	
CCCCc1ccc(NC(=O)C(=O)N[C@@H](C)c2ccccc2)cc1	2993502	AJESHRGMSYCDPZ-HNNXBMFYSA-N	324.424	3.845	0	50	DHAA	
O=C(NCc1ccncc1)c1cccc(Oc2ccccc2)c1	6715093	FCWNOQFWKYBCLN-UHFFFAOYSA-N	304.349	3.804	0	50	DHAA	
c1ccc2oc(-c3cnnc(N4C[C@@H]5CCC[C@H]4C5)n3)cc2c1	12702207	PXXHREORUGXEJB-OCCSQVGLSA-N	306.369	3.664	0	50	DHAA	
CCCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1C	17054635	NYVISCHXVVKRED-UHFFFAOYSA-N	318.398	3.579	0	50	DHAA	
Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1	20399191	CWNUMDVHWJLAOV-SFHVURJKSA-N	322.408	3.547	0	50	DHAA	
c1ccc(-c2noc(CCc3nc(-c4ccccc4)no3)n2)cc1	32285266	KECUONFFPPDLHK-UHFFFAOYSA-N	318.336	3.572	0	50	DHAA	
Cc1nc(CNC2CCN(c3cccc(C)c3C)CC2)cs1	65405216	NMPVEIBVDAGPHD-UHFFFAOYSA-N	315.486	3.827	0	50	DHAA	
O=C(c1ccc(-c2ccc(-c3ccn[nH]3)cc2)o1)N1CCCC1	67935165	HTDWHVHTAKJKQP-UHFFFAOYSA-N	307.353	3.573	0	50	DHAA	
COc1ccc([C@@H](O)[C@H]2CCCC[C@@H]2N2CCCCC2)cc1	71769984	GWMOZBYKFUIADH-GBESFXJTSA-N	303.446	3.773	0	50	DHAA	
Cc1ccccc1SC1CCN(C(=O)C2CCOCC2)CC1	77428231	GDTCHLMPVSMCJE-UHFFFAOYSA-N	319.470	3.505	0	50	DHAA	
CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2ccncc2)cc1	77518410	PXPMBLVRLGPVBC-IBGZPJMESA-N	323.440	3.511	0	50	DHAA	
CCCn1ccnc1-c1cn(Cc2oc3ccccc3c2C)nn1	91504060	RHHRKAYPBPEYHD-UHFFFAOYSA-N	321.384	3.655	0	50	DHAA	
c1ccc(C[C@@H]2CCC[C@@H]2NCc2nnc(-c3ccco3)o2)cc1	170612367	IEEZYUITRLTGHI-HOTGVXAUSA-N	323.396	3.831	0	50	DHAA	
OCc1ccc(CNc2ccc(Br)c(Cl)c2)o1	193641020	KXURIQQLLQLQKJ-UHFFFAOYSA-N	316.582	3.800	0	50	DHAA	
COC(=O)[C@H]1C[C@@H](C)CCN1Cc1cnc(C2CCCC2)s1	225328722	BFDKRZJDXGFICX-SWLSCSKDSA-N	322.474	3.574	0	50	DHAA	
C[C@@H]1OCC[C@@H]1[S@@](=O)[C@H](C)c1ccc(OC(F)(F)F)cc1	245566203	WXNXNMUEGAZUCA-ZGSQPGIDSA-N	322.348	3.572	0	50	DHAA	
CC(=O)c1ccc(NS(=O)(=O)c2cc(C)c(C)cc2C)cc1	252488350	IPYICWFENRBCLC-UHFFFAOYSA-N	317.410	3.615	0	50	DHAA	
Oc1cccc(CN[C@@H]2c3ccccc3CC23CCOCC3)c1	289907480	UMNQRGGQEGAAOL-LJQANCHMSA-N	309.409	3.576	0	50	DHAA	
CCOC(=O)c1sc2c(Br)nccc2c1Cl	309372902	SZDUYCVGGLZWLI-UHFFFAOYSA-N	320.595	3.889	0	50	DHAA	
Cc1cc(C(=O)N2C[C@H](CC(=O)O)c3ccccc32)c(C)s1	316777167	SYWYVSBFKDLIEC-LBPRGKRZSA-N	315.394	3.584	0	50	DHAA	
CC[C@@H]1CCC[C@@H](NC[C@@H]2CCN(C)[C@H]2c2cccnc2)C1	328623640	CAFIXMRESVDRQY-LULLPPNCSA-N	301.478	3.633	0	50	DHAA	
CC[C@H](NC(=O)c1cc[nH]c1C1CC1)c1nc2ccccc2[nH]1	339931638	NJPAKTNVMCZPDT-ZDUSSCGKSA-N	308.385	3.650	0	50	DHAA	
CCc1ccc(CN2CCCc3c(NC(C)=O)cccc32)cn1	348252830	FESFASMWOGQIDF-UHFFFAOYSA-N	309.413	3.555	0	50	DHAA	
COc1ccc2oc([C@H](C)NCc3cnc(C)o3)c(C)c2c1	414192640	STZQQIAYCXOZHA-NSHDSACASA-N	300.358	3.897	0	50	DHAA	
Cc1nn(C)c(C)c1C[C@H](C)N[C@H](C)c1ccc(C(F)F)nc1	657891579	STWKWMXPZFDPLC-WDEREUQCSA-N	322.403	3.651	0	50	DHAA	
CCCC[C@@H]1CN(CCc2cccc(C)n2)C[C@H](C(C)C)O1	1857736271	IJTGSAUEOVERAM-RTBURBONSA-N	304.478	3.848	0	50	DHAA	
Cc1cc(N(C)C(C)C)nc(N2CCC[C@H](CC(C)C)C2)n1	2325817761	UEPYLVLPONGFHZ-MRXNPFEDSA-N	304.482	3.892	0	50	DHAA	
O=C1N(c2ccccc2)[C@H](c2ccc(Cl)cc2)N2CCCN12	174493	DSHWMQDBYTYDDK-MRXNPFEDSA-N	313.788	3.902	0	50	DHAA	
CCOC(=O)c1sc(NC(=O)c2ccc(CC)s2)nc1C	1051999	YKFSPCPAAYVRLV-UHFFFAOYSA-N	324.427	3.504	0	50	DHAA	
O=C(Nc1nc2ccccc2s1)c1ccc(Br)o1	6277052	QNMKHRBJALJDAA-UHFFFAOYSA-N	323.171	3.904	0	50	DHAA	
C[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccncc1	6715732	XXYJANDPINSQJU-SNVBAGLBSA-N	309.291	3.983	0	50	DHAA	
CC1(C)CC/C(=C\c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1	13831540	PPDBOQMNKNNODG-ZGUWOUCSSA-N	317.820	3.566	0	50	DHAA	in-vitro
Cc1cc(C(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)c(C)o1	14950678	YYQSVGMXVFKBDV-MRXNPFEDSA-N	316.376	3.752	0	50	DHAA	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O	34019293	CQOQDQWUFQDJMK-UPCNGNSLSA-N	302.414	3.618	0	50	DHAA	
O=C(Nc1ccccc1)N1CCO[C@H](c2ccc(Cl)cc2)C1	41173569	GUBYNFFRVDJEFR-INIZCTEOSA-N	316.788	3.945	0	50	DHAA	
CC1(C)CC(n2cnc3c(Cl)cccc3c2=O)CC(C)(C)N1	44629111	WGDWFIOYLLGWSJ-UHFFFAOYSA-N	319.836	3.532	0	50	DHAA	
CC(=O)NCCn1cnc(-c2ccccc2)c1-c1cc(C)c(C)o1	65375228	VJAYBCOPHWQHIB-UHFFFAOYSA-N	323.396	3.563	0	50	DHAA	
CCOC(=O)N1CCc2[nH]nc(-c3cccc4ccccc34)c2C1	71479680	WRMLIFBTHLVTIG-UHFFFAOYSA-N	321.380	3.745	0	50	DHAA	
c1ccc(CN2C[C@H](c3ccccc3)[C@@H]3[C@H]2C2CCN3CC2)cc1	71638824	NMQMMKATORBIQD-YPAWHYETSA-N	318.464	3.749	0	50	DHAA	
CCc1n[nH]cc1C(=O)N1CCCC[C@H]1CCc1ccccc1	77408416	UNEFIFREBQEIPV-INIZCTEOSA-N	311.429	3.600	0	50	DHAA	
CC(C)=CCC[C@]1(C)CCC(=O)N(CCCc2ncc[nH]2)C1	91381140	OQEKVNLYEJYLSY-GOSISDBHSA-N	303.450	3.717	0	50	DHAA	
Cc1ccc2[nH]c(CN3CCC[C@H]3c3cccnc3)cc(=O)c2c1	92098815	JNSPDTSONQHKIP-IBGZPJMESA-N	319.408	3.569	0	50	DHAA	
CC(C)(C)OC(=O)Nc1cccc(NC(=O)OC(C)(C)C)n1	98213404	QVPCQNKHMFGPLW-UHFFFAOYSA-N	309.366	3.776	0	50	DHAA	
O=C(NCCc1cc2ccccc2o1)c1ccc(F)cc1F	123893149	BDVKRLYMDXCQNJ-UHFFFAOYSA-N	301.292	3.684	0	50	DHAA	
CC(C)(C)c1ncsc1C(=O)NCc1nc(C2CC2)cs1	124427485	WQDFBXJBWBULHO-UHFFFAOYSA-N	321.471	3.705	0	50	DHAA	
Cc1nc(-c2cccc(NC(=O)c3cccc4cc[nH]c34)c2)n[nH]1	172977599	DCRPXMNKDUXRCG-UHFFFAOYSA-N	317.352	3.514	0	50	DHAA	
Cc1cccc2c1N[C@@H](c1cnc(-c3ccco3)s1)NC2=O	195265712	RODJZTOKTPHFJY-CQSZACIVSA-N	311.366	3.566	0	50	DHAA	
CCc1nccc(CN2CCC(c3nc4ccccc4o3)CC2)n1	215634678	XZCIAVZDQOMMQM-UHFFFAOYSA-N	322.412	3.560	0	50	DHAA	
Cc1ccc(Cl)cc1NC(=O)N1CCC[C@@H]1Cn1cccn1	299799631	UYKMGDIFIHZXCU-CQSZACIVSA-N	318.808	3.541	0	50	DHAA	
CCNC(=O)N1CCC[C@H](c2nc3ccccc3n2C(C)C)C1	331639678	USNKWKBOLCVWSW-AWEZNQCLSA-N	314.433	3.526	0	50	DHAA	
C(=C/[C@@H]1CCCN1Cc1nc(C2CC2)no1)\c1cccs1	375174180	FQYZTYMUQBVGGY-GWJCSSMESA-N	301.415	3.686	0	50	DHAA	
OCC[C@H](CN[C@H]1CCC[C@H]1Cc1ccccn1)c1ccccc1	863983406	GYXDNUIXIDWRSI-ZVDOUQERSA-N	324.468	3.549	0	50	DHAA	
COc1ccc(Cl)c2c1CCC[C@H]2NCc1cccnc1O	903205315	AQEYIXSCPBEPAI-CQSZACIVSA-N	318.804	3.616	0	50	DHAA	
CCCC[C@H]1C=CCN1C(=O)c1cc(-c2ccsc2)[nH]n1	952979794	AJVUWWNEOBREMF-ZDUSSCGKSA-N	301.415	3.709	0	50	DHAA	
Cn1cccc1C(=O)N1CCC(c2ccnc3ccccc23)CC1	1614950223	YOHLRPUXKRYSKK-UHFFFAOYSA-N	319.408	3.593	0	50	DHAA	
O=C(O)C(F)(F)C(F)(F)Oc1ccc(Cl)cc1Cl	1772718341	YFQOHESIROJYIE-UHFFFAOYSA-N	307.026	3.685	0	50	DHAA	
Fc1cccnc1C1(CNCc2ccc3scnc3c2)CC1	2325788540	NIIVMDVGNNONNC-UHFFFAOYSA-N	313.401	3.652	0	50	DHAA	
CC(C)(C)c1ccc(C(=O)n2cc(Br)cn2)cc1	37172	PEECLLIXFAZLHR-UHFFFAOYSA-N	307.191	3.632	0	50	DHAA	
CCOC(=O)c1ccc(NCCC(=O)c2cccs2)cc1	267900	IASRKUSNCXWBFU-UHFFFAOYSA-N	303.383	3.610	0	50	DHAA	
Fc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1	385278	PNWUINLNMCZQFI-UHFFFAOYSA-N	310.357	3.583	0	50	DHAA	
COc1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1	473945	JZQKYUNYOHUMKJ-NSHDSACASA-N	305.761	3.755	0	50	DHAA	
O=C(COc1ccccc1)Nc1ccc(CN2CCCCC2)cc1	528391	NPEHZTLUXMYGJZ-UHFFFAOYSA-N	324.424	3.690	0	50	DHAA	
O=C(OCc1ccc(Cl)cc1Cl)[C@@H](O)c1ccccc1	619350	VUJPBJQBAOEZQG-AWEZNQCLSA-N	311.164	3.770	0	50	DHAA	
C[C@@H]1OP2(CN3CCCCCC3)(O[C@@H]1C)O[C@H](C)[C@@H](C)O2	5528446	TXBMKILWBITVSU-TUVASFSCSA-N	319.382	3.681	0	50	DHAA	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2[nH]cnc2c1	6658549	IRKKMVYSQMZCII-UHFFFAOYSA-N	305.259	3.834	0	50	DHAA	
CCN(CC)C(=O)c1cccc(NC(=O)c2cccc(C)c2)c1	9501523	QPABCBCJCCRFIB-UHFFFAOYSA-N	310.397	3.729	0	50	DHAA	
O=C(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)c2ccoc2)C1	12588234	BRIVAYAPIMMPEZ-CYBMUJFWSA-N	317.772	3.668	0	50	DHAA	
CC(C)c1c(C(=O)Nc2ccccc2F)nnn1-c1ccccc1	16650266	SJXHABCRUXEGOM-UHFFFAOYSA-N	324.359	3.782	0	50	DHAA	
CCCn1nc(C)c2c(C(F)F)cc(-c3cnn(CC)c3)nc21	20615955	WBWPURKDSHRYBM-UHFFFAOYSA-N	319.359	3.971	0	50	DHAA	
Cc1cc(N(C)Cc2cnc3ccccc3c2)n2nc(C)cc2n1	72424655	LHIIIBRKMZNNAT-UHFFFAOYSA-N	317.396	3.531	0	50	DHAA	
CCc1n[nH]c(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1C	77408456	UMAPVVFDNMWHKW-INIZCTEOSA-N	315.392	3.787	0	50	DHAA	
CCCCn1ccnc1[C@H]1CCCN(c2ccncc2F)C1	95380270	QRZDBGGYDGFOIW-AWEZNQCLSA-N	302.397	3.601	0	50	DHAA	
CN(Cc1cscn1)C(=O)CC12CC3CC(CC(C3)C1)C2	149112701	DYNDPMUZXOKFRI-UHFFFAOYSA-N	304.459	3.708	0	50	DHAA	
O=C(c1nccc2ccccc12)N1CCCc2ccccc2C1	170948584	BWUKIOUFWPYNNH-UHFFFAOYSA-N	302.377	3.823	0	50	DHAA	
Cn1ccc2cccc(NC3CCN(Cc4ccccn4)CC3)c21	188778034	QDUPHVCRKWDUQG-UHFFFAOYSA-N	320.440	3.650	0	50	DHAA	
Nc1cc(CN[C@H](c2cccc(C(F)(F)F)c2)C2CC2)ccn1	191609748	NVBMEHJYMHHABG-INIZCTEOSA-N	321.346	3.924	0	50	DHAA	
O=C(NCc1ccnc(OC2CCCC2)c1)C1=CCCCCC1	225397914	KRYDORSEWZDAAE-UHFFFAOYSA-N	314.429	3.910	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@@H]1C[C@H]3CC[C@H]1O3)CCCS2	225473599	CXXADYCGWRINPC-SLBVQIDZSA-N	305.443	3.532	0	50	DHAA	
CC[C@H]1C[C@H](Cc2nc([C@H]3CCO[C@@H]3C(C)(C)C)no2)CCO1	253432904	POGIZWVKFJRULM-HOSILWTGSA-N	322.449	3.736	0	50	DHAA	
CN1CC[C@@H]2CCN(C(=O)Nc3ccc(C4CCC4)cc3)[C@@H]2C1	253432970	QHWHYJMHKIVDSL-SJLPKXTDSA-N	313.445	3.512	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCC(c3ccsc3)CC2)s1	263565616	FPYVZLQBXQOZJZ-UHFFFAOYSA-N	321.423	3.528	0	50	DHAA	
CCc1nc(C)sc1C(=O)N1CCCC[C@@H]1c1cc(C)on1	299790616	BNDSSSMIRLLXTB-CQSZACIVSA-N	319.430	3.678	0	50	DHAA	
Cc1nccn1CC[C@H](C)NC1(c2ccccc2Cl)CC1	534584141	IUAVJPCGBBVLTK-ZDUSSCGKSA-N	303.837	3.902	0	50	DHAA	
Cc1ccccc1CC1CN(C(=O)C2CCC(F)(F)CC2)C1	677564468	NZWRSKWXLIKDSA-UHFFFAOYSA-N	307.384	3.821	0	50	DHAA	
CC(=O)N[C@@H]1CCN(Cc2cccc3c2sc2ccccc23)C1	820576803	APDWSGUPACPPHJ-OAHLLOKOSA-N	324.449	3.765	0	50	DHAA	
COc1ccccc1-c1noc([C@@H](CC(C)C)n2ccnc2)n1	874434741	CBNWDEWPNBFHMP-CQSZACIVSA-N	312.373	3.577	0	50	DHAA	
COc1c(Cl)cccc1-c1noc(/C=C/C2CCOCC2)n1	904181712	QBBKTJFHDALQGG-AATRIKPKSA-N	320.776	3.838	0	50	DHAA	
CCCCc1nc(CNCc2cncn2CC(C)C)c(Cl)[nH]1	952966029	CYRQERHVBRSVKW-UHFFFAOYSA-N	323.872	3.548	0	50	DHAA	
COc1cc(Cl)cc2cc(C(=O)N3C[C@H]4C[C@@]4(C)C3)oc12	1772806232	WQMMURRMMSTLPK-HWPZZCPQSA-N	305.761	3.577	0	50	DHAA	
CCc1ccccc1OC[C@@H](O)N[C@H]1CCCc2ccccc21	1775953706	BAMMYQDFIGMYGG-AZUAARDMSA-N	311.425	3.613	0	50	DHAA	
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1cccc2c1COC2	1940195629	SQYMIOFPONDXDZ-UHFFFAOYSA-N	324.355	3.609	0	50	DHAA	
Cc1cc(C)c2cc(CNCCN3Cc4ccccc4C3)[nH]c2c1	2325741819	YITUIJRQINMHPI-UHFFFAOYSA-N	319.452	3.890	0	50	DHAA	
Cc1cc(S(=O)(=O)N2[C@@H](C)CCC[C@@H]2C)ccc1Cl	172408	XYQINPUVMQRLOD-RYUDHWBXSA-N	301.839	3.600	0	50	DHAA	
CN(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1	1229372	YJAPHQMARSMSQG-UHFFFAOYSA-N	308.469	3.826	0	50	DHAA	
Cc1cccc(C(=O)c2cnn(-c3ccc(Cl)cc3)c2N)c1	2522153	GRJHOYGAYIIWHC-UHFFFAOYSA-N	311.772	3.647	0	50	DHAA	
COC(=O)c1sc(-c2ccc(Br)cc2)cc1N	2528649	SUUSCMIMJCHEAB-UHFFFAOYSA-N	312.188	3.546	0	50	DHAA	
COc1cc(NC(=O)C(C)(C)C)ccc1NC(=O)c1ccco1	4841571	KZDYQMWQPMSBGI-UHFFFAOYSA-N	316.357	3.525	0	50	DHAA	
CCC[C@H](C)NC(=O)C1CCN(Cc2ccc(C)cc2)CC1	9063157	MQWJRYAOHOSEOH-INIZCTEOSA-N	302.462	3.512	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)c2cccc(Br)c2)no1	12381622	XBEFFVXZLSTKPI-UHFFFAOYSA-N	323.190	3.987	0	50	DHAA	
CCCC(=O)Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1	16607213	LKNQCEONCAVYBN-UHFFFAOYSA-N	308.337	3.594	0	50	DHAA	
O=c1c2cnccc2ncn1CC1(c2ccccc2)CCCCC1	32578248	UKTAEOKILHNMQR-UHFFFAOYSA-N	319.408	3.694	0	50	DHAA	
CC(C)Cc1nc(NC(=O)N[C@H](C)c2ccc(Cl)cc2)n[nH]1	48071980	UJOMKZQTLAJPHV-SNVBAGLBSA-N	321.812	3.539	0	50	DHAA	
Cc1cc(C)n(-c2ccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)cc2)n1	77470139	PGMSQRNIMKYVST-HDICACEKSA-N	321.424	3.527	0	50	DHAA	
COC[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2Cl)o1	91725719	BVEYIUURFNRACA-LBPRGKRZSA-N	319.788	3.851	0	50	DHAA	
Fc1ccc(-c2cn(CCNc3ccccc3)nn2)cc1Cl	91974092	OIYLXWOGBZRIDQ-UHFFFAOYSA-N	316.767	3.850	0	50	DHAA	
C[C@@H]1CCCN(C(=O)c2ccc3nc(-c4ccccc4)cn3c2)C1	95389289	FPNANZYCFCLMND-OAHLLOKOSA-N	319.408	3.873	0	50	DHAA	
C[C@H](c1ccccc1)N1C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]21	96024988	SCBZIRLPWKMXGG-PVAVHDDUSA-N	316.445	3.689	0	50	DHAA	
CCN(C[C@H]1CCCCO1)C(=O)Nc1cccc2cnccc12	96138467	SCXVNAMQOPFJFE-OAHLLOKOSA-N	313.401	3.658	0	50	DHAA	
O=C(Nc1cc(F)ccc1F)c1coc(-c2ccccc2)n1	151056585	ZVEVIIWFGLTYBE-UHFFFAOYSA-N	300.264	3.872	0	50	DHAA	
COc1ccc(-c2ccnn3c(N)nc(-c4ccccc4)c23)cc1	169681442	AGTJGTUJBVCRPG-UHFFFAOYSA-N	316.364	3.654	0	50	DHAA	
CN(C)c1ccncc1CN[C@H]1CC(C)(C)Oc2ccccc21	185212386	PCQHALIQVZPCII-INIZCTEOSA-N	311.429	3.540	0	50	DHAA	
CN(Cc1ccc(CN2CCCCC2)s1)C[C@H]1CCCCO1	214959110	MYHSYYYNEPCYMD-MRXNPFEDSA-N	322.518	3.735	0	50	DHAA	
COc1cc(C(=O)O)cc(Cl)c1OC(=O)c1ccc(C)cc1	220972709	ZPAGBDVRNPAPSO-UHFFFAOYSA-N	320.728	3.574	0	50	DHAA	
Cn1c(CN2CCCC[C@H]3CCCC[C@@H]32)nnc1C1CCC1	225573339	IZBGVAMXFZTFDB-ZBFHGGJFSA-N	302.466	3.627	0	50	DHAA	
CCN(CC)CCCOc1ccc(Br)cc1F	230532728	ZYEMQQZCDAEPAX-UHFFFAOYSA-N	304.203	3.699	0	50	DHAA	
CSCc1noc(CN(Cc2ccccc2)C2CCCC2)n1	244882570	XUHNLQXJFWBDPL-UHFFFAOYSA-N	317.458	3.877	0	50	DHAA	
CC[C@H](C(=O)Nc1cc(C)on1)N1CCC[C@H]1c1cccs1	252475114	SVDFRFHPWIVLNK-OLZOCXBDSA-N	319.430	3.599	0	50	DHAA	
Oc1ccc2c(c1)[C@H](NCc1ccnc(OC(F)F)c1)CCC2	291069025	AWJFVMXJDBNHOF-OAHLLOKOSA-N	320.339	3.556	0	50	DHAA	
c1cnc(-c2ccnc(N[C@@H]3CC[C@H]4CCCC[C@@H]4C3)n2)cn1	333567184	PCZWPSFUVKNGKM-RBSFLKMASA-N	309.417	3.704	0	50	DHAA	
Cc1ccncc1NC(=O)c1csc(CCc2ccccc2)n1	337051281	OVXCDPOVMURODJ-UHFFFAOYSA-N	323.421	3.884	0	50	DHAA	
Brc1ccc([C@H]2CCCN2c2cnccn2)s1	374605823	QNYAJYTZJAGYDA-SECBINFHSA-N	310.220	3.642	0	50	DHAA	
Cc1cc(Cl)cc2c(=O)n(CCCC[C@H]3CCCO3)cnc12	584899251	NCJXXRWKVINAOL-AWEZNQCLSA-N	320.820	3.708	0	50	DHAA	
CN1CCCCC[C@H]1C(=O)NCc1ccc(-c2ccccc2)cc1	823778620	FWDYUMFQJYLCCK-FQEVSTJZSA-N	322.452	3.844	0	50	DHAA	
CC[C@H](c1ccccn1)N(C)C(=O)c1ccc(C)n1C(F)F	952966655	WAMYUCZGRFJGCU-CYBMUJFWSA-N	307.344	3.810	0	50	DHAA	
CCCc1cnc(C)nc1N1CCC(c2cccc(O)c2)CC1	1529195327	JRVVBPAHAOHGPD-UHFFFAOYSA-N	311.429	3.827	0	50	DHAA	
O=C(O)c1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1	243218	IJDPTPLIVARLPT-UHFFFAOYSA-N	310.136	3.944	0	50	DHAA	
COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2C)cc1OC	434041	NYFRXAHKMWXSNN-JXMROGBWSA-N	311.381	3.973	0	50	DHAA	
COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C(C)=O)cc1	613536	PYNTXKFZALEOBX-GOSISDBHSA-N	312.344	3.532	0	50	DHAA	
CSc1ccc(/C=C/C(=O)NCc2ccc(F)cc2)cc1	2520641	SWEYCBYVOFGREZ-IZZDOVSWSA-N	301.386	3.877	0	50	DHAA	
COc1ccccc1OCCOc1ccc(Cl)cc1C=O	2877389	WSTGDOXXRSMDIA-UHFFFAOYSA-N	306.745	3.619	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1	3462573	ZGOTVDSYQDEHTC-UHFFFAOYSA-N	312.369	3.685	0	50	DHAA	
COc1ccccc1CNC(=O)c1ccc(OCC(C)C)cc1	3559800	FCFAGPPHXUZXJU-UHFFFAOYSA-N	313.397	3.660	0	50	DHAA	
COc1ccc([C@@H]2C(C(=O)O)=C(C)O[C@H]2c2ccccc2)cc1	4839598	OMHMWPXVJHSGLF-MSOLQXFVSA-N	310.349	3.909	0	50	DHAA	
CCC(=O)Oc1ccc(C(=O)Nc2ccc(F)cc2F)cc1	4841406	FSUATGMBRBVLET-UHFFFAOYSA-N	305.280	3.533	0	50	DHAA	
C[C@H](NC[C@H](O)COc1ccc2ccccc2c1)c1ccccc1	5559755	OMMABXQBKXLFFT-JXFKEZNVSA-N	321.420	3.930	0	50	DHAA	
COc1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1	5681187	PPXADLKJKYNJMM-UHFFFAOYSA-N	311.715	3.557	0	50	DHAA	
Clc1nc2cc(Br)c(Br)cc2[nH]1	6524602	ZKYRZYZWRSJKNP-UHFFFAOYSA-N	310.376	3.741	0	50	DHAA	
Cc1ccc(N2CCN(C(=O)NC3CCCCC3)C[C@@H]2C)cc1	6715634	RKTQKCUBSGHNFS-INIZCTEOSA-N	315.461	3.548	0	50	DHAA	
COC(=O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1	7539326	APJQANAMCGSPIS-UHFFFAOYSA-N	311.337	3.616	0	50	DHAA	
Cc1ccc(Cl)c(OCCCCN2C[C@H](C)O[C@H](C)C2)c1	16247451	MOVOREHDXHWCSR-GASCZTMLSA-N	311.853	3.917	0	50	DHAA	
CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ncc(C)s1	16605372	PGPCJYPUERYZBM-LBPRGKRZSA-N	310.806	3.901	0	50	DHAA	
CN(C)Cc1csc(-c2nc3c(cnn3-c3ccccc3)[nH]2)c1	23251077	WINBGIOOEAALMY-UHFFFAOYSA-N	323.425	3.539	0	50	DHAA	
FC(F)(F)[C@](F)(Br)C(F)(F)Br	45329266	KTULQNFKNLFOHL-SFOWXEAESA-N	309.829	3.597	0	50	DHAA	
CCOc1cccc(CN(C(=O)c2cccc(C)n2)C2CC2)c1	65488384	JYXDYEUMJSFIEM-UHFFFAOYSA-N	310.397	3.594	0	50	DHAA	
CC(=O)Nc1ccc(-c2ccc(C)cc2-n2nc(C)cc2C)cn1	65508270	ZZXGPKXMPUFRAN-UHFFFAOYSA-N	320.396	3.818	0	50	DHAA	
Cc1cc(-c2nccn2Cc2cc(-c3cccnc3)no2)oc1C	67817101	SSKABLHJVCOZOX-UHFFFAOYSA-N	320.352	3.858	0	50	DHAA	
Fc1ccccc1-c1cc(NCc2cccnc2)n2nccc2n1	72463332	LCZWDQGMNBRKSA-UHFFFAOYSA-N	319.343	3.543	0	50	DHAA	
COc1cc(C)cc(-c2ccccc2OCCN(C)C)c1OC	96141904	ZYAOWXLDNRUGJI-UHFFFAOYSA-N	315.413	3.620	0	50	DHAA	
O=C(c1ccc(-n2cccn2)cc1)N1CC[C@H](c2ccccc2)C1	121614340	MEMDTSBDRPPFGB-SFHVURJKSA-N	317.392	3.502	0	50	DHAA	
CC(C)c1cc(Oc2c(Cl)cc(N)cc2Cl)n[nH]c1=O	142630598	PFQNEKHHAFIRRV-UHFFFAOYSA-N	314.172	3.575	0	50	DHAA	
C[C@H](NCc1ccc2cn[nH]c2c1)c1ccccc1-n1cccn1	151808479	ASWXTKYMBDTQOB-AWEZNQCLSA-N	317.396	3.599	0	50	DHAA	
Cc1c(C(=O)N2C[C@H](C(=O)O)c3ccccc32)oc2ccccc12	177484424	PEGSKRHXHRXPSI-AWEZNQCLSA-N	321.332	3.570	0	50	DHAA	
CC(C)c1cc(C(=O)NC2(C)CCOCC2)c2ccccc2n1	193176326	XUJOQKCJEBIHTI-UHFFFAOYSA-N	312.413	3.657	0	50	DHAA	
CN(Cc1nc(C2CC2)no1)C[C@@]1(c2ccccc2)CC1(C)C	200580146	NUXIKUYFWWNHBL-LJQANCHMSA-N	311.429	3.747	0	50	DHAA	
C[C@@H](c1ccc(-c2ccc(CC(=O)O)cn2)cc1)N1CCCCC1	215763067	IFTZKUSWEQCVCV-HNNXBMFYSA-N	324.424	3.923	0	50	DHAA	
C[C@H](N[C@H]1CCc2c(F)cccc21)c1ccc([S@@](C)=O)cc1	221893765	BBRREWZPCAPMSZ-BPGAAWKESA-N	317.429	3.901	0	50	DHAA	
C[C@H](c1ccc(Cl)c(Cl)c1)[S@@](=O)C[C@H]1CCCO1	248736133	NHUQOQNJEUOFEJ-RRAIRTEYSA-N	307.242	3.982	0	50	DHAA	
Cc1ccc2c(c1)[C@H](N[C@@H]1CCN3CCC[C@H]3C1)CCS2	252513342	YNYXFUJWEBREGC-HLLBOEOZSA-N	302.487	3.748	0	50	DHAA	
CCc1cccc2c(C3CCN(c4nnc(C)o4)CC3)c[nH]c12	286176201	DDXCJDGUJJYXDA-UHFFFAOYSA-N	310.401	3.806	0	50	DHAA	
Cc1cnc(NCc2cc(Cl)c3c(c2)OCCCO3)nc1C	301859519	FEQNVZMVDHEVMH-UHFFFAOYSA-N	319.792	3.520	0	50	DHAA	
CC(C)CC1(C)CCN(C(=O)[C@H]2CCCc3n[nH]cc32)CC1	356470870	GVLWHRYXULTRLU-AWEZNQCLSA-N	303.450	3.504	0	50	DHAA	
CC(C)[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCC[C@@H]1O)c1ccccc1	456110188	DTBGJRJFQXYLGT-RDGPPVDQSA-N	315.457	3.578	0	50	DHAA	
CCn1c(C)cc2cc(NC(=O)Cc3c(C)noc3C)ccc21	823582459	ABBJEWLLODQFAG-UHFFFAOYSA-N	311.385	3.756	0	50	DHAA	
COc1cccc(C)c1C(=O)NCCc1cccc(Cl)c1	824795653	NAOKULOMAQWVSI-UHFFFAOYSA-N	303.789	3.630	0	50	DHAA	
Cc1cccc(N(C(=O)c2ncc(C)cc2C)C2CCOCC2)c1	876048613	NDVMAJUCWKAELJ-UHFFFAOYSA-N	324.424	3.833	0	50	DHAA	
O=C(c1cccc(Nc2nccs2)c1)N1CC[C@@H](C2CC2)C1	935157928	MWSHOZHNDNZYCA-CQSZACIVSA-N	313.426	3.759	0	50	DHAA	
CC(=O)Nc1ccc(NCc2cnc3c(C)cccn23)cc1C	1177391583	NOLNQHKBEQKTDX-UHFFFAOYSA-N	308.385	3.522	0	50	DHAA	
Cc1occ(C(F)(F)F)c1-c1noc(Cc2cscn2)n1	1616038318	RCHAKMKSLRLWHW-UHFFFAOYSA-N	315.276	3.704	0	50	DHAA	
O=C(O)Cc1c(-c2ccccc2)oc2c1c(O)nc1ccccc12	1848443108	VQIQJMRYDHHZJV-UHFFFAOYSA-N	319.316	3.981	0	50	DHAA	
Cc1cc(C)n(C[C@H](C)n2ccnc2-c2coc(C(C)C)n2)n1	1857694243	HEWXFGBBXCQXKV-AWEZNQCLSA-N	313.405	3.736	0	50	DHAA	
Cc1c(NC(=O)c2cc(C3CC3)no2)n[nH]c1-c1ccccc1	1940195798	NIVINIRJTYFTEJ-UHFFFAOYSA-N	308.341	3.503	0	50	DHAA	
Cc1ccnc(SCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)n1	2325726866	GOLHXJJOULAQKM-VHDGCEQUSA-N	322.474	3.881	0	50	DHAA	
O=c1c(F)cc2ccccc2n1Cc1cc(-c2ccccc2)on1	2325821339	GFGYWGFDLKIZHX-UHFFFAOYSA-N	320.323	3.844	0	50	DHAA	
NC(=O)c1cc2cc(-c3ccccc3C(F)(F)F)ccc2[nH]1	2325821568	ZEOFCJFQLXSMFE-UHFFFAOYSA-N	304.271	3.953	0	50	DHAA	
C[C@](O)(CNC(=O)c1ccc2c(c1)CCCC2)C1CCCCC1	2325841677	CYRRLCMIPUZTQF-FQEVSTJZSA-N	315.457	3.627	0	50	DHAA	
CCc1ccc(NCc2cccc(-c3nn[nH]n3)c2)cc1Cl	2325870010	FWRLQRNRCQZEOY-UHFFFAOYSA-N	313.792	3.695	0	50	DHAA	
COc1cccc(=Nc2ccc(-c3cccc(F)c3F)cn2)[nH]1	2356138938	TUMLCNGDWALQLZ-UHFFFAOYSA-N	313.307	3.596	0	50	DHAA	
Brc1ccccc1-c1nc(-c2ccccn2)no1	199360	RRQOJHAQLPRAMR-UHFFFAOYSA-N	302.131	3.561	0	50	DHAA	
COc1ccccc1CC(=O)Nc1cc(C)c(Cl)cc1OC	312166	TWTPIJYLPSRARB-UHFFFAOYSA-N	319.788	3.847	0	50	DHAA	
COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)CC(=O)N2	350023	PMWUBELNMPLVOD-LLVKDONJSA-N	317.772	3.831	0	50	DHAA	
COc1ccc(NC(=S)NCc2ccc(C)c(C)c2)cc1	402034	WPGNHXJLZAVCGL-UHFFFAOYSA-N	300.427	3.799	0	50	DHAA	
Cc1cc(C)nc(SCC(=O)Nc2ccc(C(C)C)cc2)n1	2881967	HZKFYNOBHBOCIX-UHFFFAOYSA-N	315.442	3.948	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)c1cccc(C)c1OC	4842111	FTJLIQXWHCVWFJ-UHFFFAOYSA-N	305.761	3.918	0	50	DHAA	
c1cncc(-c2ncc3c(n2)CCC[C@@H]3NCC2CCCC2)c1	12053596	MALAWBBRCHOPOX-KRWDZBQOSA-N	308.429	3.696	0	50	DHAA	
Cc1ccc(S[C@@H](C)C(=O)N(C)Cc2c(C)noc2C)cc1	47644706	OTTFPVYBFNOASU-AWEZNQCLSA-N	318.442	3.739	0	50	DHAA	
CCOc1ccc(-c2c[nH]c(-c3[nH]cnc3C)n2)cc1OCC	67934542	DLCNIAQVWIBBAH-UHFFFAOYSA-N	312.373	3.573	0	50	DHAA	
CC(C)c1cc(C(=O)N2CC=C(c3cccs3)CC2)n[nH]1	117856531	XSUOWUYRFSLFJI-UHFFFAOYSA-N	301.415	3.524	0	50	DHAA	
Cc1ccccc1-c1cc(NC(=O)c2ccoc2Cl)[nH]n1	225497165	HVSOYVQCEGHFEM-UHFFFAOYSA-N	301.733	3.884	0	50	DHAA	
CC(=O)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(=O)O)CCC[C@@]21C	257575453	VUSNLFYUMKLEAV-WDSOQIARSA-N	300.398	3.984	0	50	DHAA	biogenic
Cc1nc(C(=O)N(CC2CCC2)c2ccccc2)ccc1C(=O)O	263371189	YGNVOZSJGQFDEI-UHFFFAOYSA-N	324.380	3.535	0	50	DHAA	
Cc1ccc(CCC(=O)N2CCC(OCC(C)C)CC2)s1	289565370	LJNLHANWJCCDJC-UHFFFAOYSA-N	309.475	3.653	0	50	DHAA	
C[C@@H](N)[C@@H]1CCCN(C(=O)c2sc3ccccc3c2Cl)C1	299740167	WNPSUPQBGBONHO-GHMZBOCLSA-N	322.861	3.754	0	50	DHAA	
CN1CC[C@@H](CNCc2coc3ccccc23)[C@@H]1c1cccnc1	328641115	QIUWQNXTLRVMHN-JXFKEZNVSA-N	321.424	3.610	0	50	DHAA	
Cc1ccc2sc(C(=O)Nc3cccc(C(N)=O)c3)cc2c1	352140093	IYEPINAFKXZKSO-UHFFFAOYSA-N	310.378	3.561	0	50	DHAA	
CC1CC(n2nnc3c2CN([C@H](C)c2ccc(F)cc2)CC3)C1	640038129	YIWYILVKKDVPOQ-MFOWVQHXSA-N	314.408	3.508	0	50	DHAA	
c1cncc([C@@H]2CCCN2Cc2ccc(-c3cc[nH]n3)s2)c1	829070327	RXFHYRSYUUMAGB-INIZCTEOSA-N	310.426	3.870	0	50	DHAA	
CCO[C@@H](C)c1ccc(-c2cc(OC(C)C)nc(N)n2)cc1	1506397032	PVXZMYFCRKUDHR-LBPRGKRZSA-N	301.390	3.611	0	50	DHAA	
CN1CCC(CCn2ccnc2-c2ccc3ncccc3c2)CC1	1857694919	ZNVBBQOFIQBQMX-UHFFFAOYSA-N	320.440	3.830	0	50	DHAA	
C[C@H]1COCCN1c1ccc(NCc2cncc(Cl)c2)cc1	1875268526	JSCUIOFUFBYCGJ-ZDUSSCGKSA-N	317.820	3.572	0	50	DHAA	
Cc1nc(-c2ccccc2)oc1C(=O)NC12CCC(F)(CC1)C2	1875300850	SJLWRTNYJTWGAR-UHFFFAOYSA-N	314.360	3.805	0	50	DHAA	
Cc1nc(-c2noc(/C=C/c3ccc([C@H]4C[C@@H]4C)o3)n2)[nH]c1C	2325756964	LJQIHLYRDDBTGF-UNBPSNLMSA-N	310.357	3.963	0	50	DHAA	
O=S(=O)(Nc1cccc2[nH]ccc12)c1sccc1C1CC1	2325866303	HCCPDJMGEYCQRE-UHFFFAOYSA-N	318.423	3.908	0	50	DHAA	
CCc1ccccc1NC(=O)c1cc2cccc(OC)c2oc1=O	95800	XYMVWWVLMNGGEA-UHFFFAOYSA-N	323.348	3.616	0	50	DHAA	
Cc1sc2ncn(Cc3cccc(Cl)c3)c(=O)c2c1C	98415	SKLIMQBZLCNZLG-UHFFFAOYSA-N	304.802	3.777	0	50	DHAA	
COC(=O)c1ccc(OCc2ccccc2Cl)c(OC)c1	138238	YOEWALPUSNQMHK-UHFFFAOYSA-N	306.745	3.714	0	50	DHAA	biogenic
CCOc1cc(CNCCc2ccc(F)cc2)ccc1OC	2738791	SSUFBOOHILVGKZ-UHFFFAOYSA-N	303.377	3.565	0	50	DHAA	
O=C(NCc1ccc(F)cc1)c1ccccc1Br	3093738	FRVVQCVZGKKJKH-UHFFFAOYSA-N	308.150	3.518	0	50	DHAA	
O=C(NCCCc1ccccc1)NC12CC3CC(CC(C3)C1)C2	4741282	DLHYGFYTVIBNSH-UHFFFAOYSA-N	312.457	3.887	0	50	DHAA	
CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1cccc(C)c1	4884449	XNGMFPVSGFNWQP-UHFFFAOYSA-N	320.392	3.780	0	50	DHAA	
CC(C)(C)c1cc(NC(=O)COc2ccc(Cl)cc2)no1	12381584	LILJRXFIYROQHM-UHFFFAOYSA-N	308.765	3.643	0	50	DHAA	
COc1ccc(C(=O)N(Cc2ccco2)[C@H](C)C(C)C)c(O)c1	65385840	RJSOPSFLIHEMFS-CYBMUJFWSA-N	317.385	3.681	0	50	DHAA	
CCSc1ccc(C(=O)N2Cc3ccccc3[C@@H](O)C2)s1	82107033	HOQTWSGKACDYEX-ZDUSSCGKSA-N	319.451	3.550	0	50	DHAA	
CC(C)c1nc(CN2CCC(N3CCCCCC3)CC2)co1	97217657	HMULHQBBNFECJK-UHFFFAOYSA-N	305.466	3.638	0	50	DHAA	
N[C@@H]1CCCN(C(=O)Nc2ccccc2Cc2ccccc2)CC1	97742700	DOLNLXQQKJIZNF-GOSISDBHSA-N	323.440	3.623	0	50	DHAA	
O=C(c1ccn(C2CCCC2)n1)N1CC[C@@H](c2ccccc2)C1	151090741	XKTKOCUTRMMGEA-MRXNPFEDSA-N	309.413	3.628	0	50	DHAA	
O=C(Cc1ccon1)Nc1nc2ccccc2n1C1CCCCC1	155548547	CVPFQSVOFHSXQT-UHFFFAOYSA-N	324.384	3.711	0	50	DHAA	
FC1(F)CN(c2c(Br)cccc2C(F)(F)F)C1	169725666	ONJBPGBLTZZWIK-UHFFFAOYSA-N	316.067	3.923	0	50	DHAA	
C[C@@H](c1ccccc1)[C@@](C)(O)c1nc(COc2ccccc2)no1	170606713	LFYXLYHMWDYQNY-IFXJQAMLSA-N	324.380	3.660	0	50	DHAA	
Nc1cccc(C(=O)Nc2cccc(CN3CCCCC3)c2)c1	195186325	UNCRXBQTPREXNZ-UHFFFAOYSA-N	309.413	3.507	0	50	DHAA	
OCCCCCCOc1ccc(OCCCCCCO)cc1	205288806	LWKAKESMVNKWOA-UHFFFAOYSA-N	310.434	3.550	0	50	DHAA	
COc1ccc([C@H]2CCCN2c2nccc(C(F)(F)F)n2)cc1	248247675	NDGDHEKXPIMDFR-CYBMUJFWSA-N	323.318	3.846	0	50	DHAA	
O=C(NCCCSCc1ccco1)[C@@H]1CC12CCCCC2	426428846	GBICKXGQZJUMTH-HNNXBMFYSA-N	307.459	3.990	0	50	DHAA	
Cc1nc([C@H](C)NC(=O)Cn2ccc3ccccc32)c(C)s1	584889326	KSEVKQTZUAUTPO-NSHDSACASA-N	313.426	3.592	0	50	DHAA	
CCCc1c(NCc2ncc(C)[nH]2)cnn1-c1ccccc1C	657448643	MYLHHRQGPFYICF-UHFFFAOYSA-N	309.417	3.777	0	50	DHAA	
CC1=C(c2ccccc2)[C@@H]1C(=O)NCCCn1ccnc1C(C)C	827688890	DEBATZRPVARQSK-GOSISDBHSA-N	323.440	3.616	0	50	DHAA	
O=C(CCC1CCOCC1)Nc1ccsc1Br	888097055	ZQVRNWJUKPFVMQ-UHFFFAOYSA-N	318.236	3.656	0	50	DHAA	
CN(c1noc(-c2ccccc2)n1)[C@H](c1ccccn1)C1CC1	1529101671	KRGTUNGRJBJRRJ-INIZCTEOSA-N	306.369	3.719	0	50	DHAA	
CCn1ncc(C)c1NC(=O)c1cc2c(Cl)cccc2n1C	1529196374	YUHBJUOJXFKDJH-UHFFFAOYSA-N	316.792	3.609	0	50	DHAA	
CSc1ccc(CN=c2cc(-c3ccccn3)nc(C)[nH]2)cc1	2325719284	QOHFSIOUUJUUKI-UHFFFAOYSA-N	322.437	3.603	0	50	DHAA	
Fc1cccc(-c2noc(CC[C@H]3Cc4ccccc4CN3)n2)c1	2325780003	YKADEFFBXHLTJP-KRWDZBQOSA-N	323.371	3.523	0	50	DHAA	
N[C@@H]1CCN(Cc2ccc3nc[nH]c3c2)c2ccc(Cl)cc21	2325860153	ZUPOJWUJMJBHFU-CQSZACIVSA-N	312.804	3.626	0	50	DHAA	
Oc1ccc([C@H]2CCCCN2Cc2ccc(F)c(F)c2)cn1	2325879825	JDCZVFJWCGQRRH-MRXNPFEDSA-N	304.340	3.793	0	50	DHAA	
Cc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1	136761	JUUAHDPJTDEAOL-UHFFFAOYSA-N	314.816	3.611	0	50	DHAA	
CC(=O)c1cccc(NC(=O)COc2c(C)ccc(C)c2C)c1	144597	MHJLQDMSVIWJCE-UHFFFAOYSA-N	311.381	3.832	0	50	DHAA	
O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccc(Cl)c1	227472	QKYJCICPUCVLKV-UHFFFAOYSA-N	321.785	3.841	0	50	DHAA	
CC(C)(C)c1ccc(CC[C@@H]2OC[C@@H](CN3CCCC3)O2)cc1	313344	CIMCOJULBOGSHT-RTBURBONSA-N	317.473	3.754	0	50	DHAA	
CCCCN(C)CC(=O)N[C@H](Cc1ccccc1)c1ccccc1	2159961	BGSZDPJMIDBZCN-HXUWFJFHSA-N	324.468	3.819	0	50	DHAA	
Cc1ccc(NC(=O)CC[C@H]2COc3ccccc3O2)cc1C	2869569	QNXPODGZKFOQMU-INIZCTEOSA-N	311.381	3.862	0	50	DHAA	
COc1ccc(/C=C/C(=O)NCCSc2ccccc2)cc1	2986835	QSKDQZQIBKGRJN-FMIVXFBMSA-N	313.422	3.617	0	50	DHAA	
O=C(C(=S)NCCc1ccccc1)c1c[nH]c2ccccc12	4809063	YAARWGXUSISLCK-UHFFFAOYSA-N	308.406	3.510	0	50	DHAA	
CCCN(Cc1nc(Cc2ccccc2Cl)no1)CC1CC1	12595907	NSTSDFWQRCMHHJ-UHFFFAOYSA-N	319.836	3.936	0	50	DHAA	
COc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C	17360705	PTJGQPXQMWCMOM-UHFFFAOYSA-N	318.423	3.618	0	50	DHAA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3CNC1CCN(C)CC1	22077838	XTSWVUOIBDKVOJ-HNNXBMFYSA-N	311.473	3.580	0	50	DHAA	
CC(=O)N(C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	44821724	KUKLYGZPYJCNRP-UHFFFAOYSA-N	302.761	3.575	0	50	DHAA	
COCCN(Cc1ccc(C)cc1)Cc1ccc(C(C)=O)cc1	55270692	CSXVGJWPNKIFLX-UHFFFAOYSA-N	311.425	3.846	0	50	DHAA	
CC[C@@H](C)N(Cc1ccsc1)C(=O)c1cccnc1NC	55340896	VGAMUPSNYGNABK-GFCCVEGCSA-N	303.431	3.626	0	50	DHAA	
COC(=O)c1c(NC(=O)OC(C)(C)C)sc2c1CCCC2	71863973	YOXOEVFUXYRJIK-UHFFFAOYSA-N	311.403	3.761	0	50	DHAA	in-vitro
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)Nc2cccc(Cl)c2)C1	72117739	CNGZWVXWCGIHOB-ZIAGYGMSSA-N	323.868	3.830	0	50	DHAA	
Cc1ccc(-c2ccccc2-c2cn([C@H](C)CN(C)C)nn2)o1	91643817	SCISLNTZEPQPMS-CYBMUJFWSA-N	310.401	3.636	0	50	DHAA	
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl	100620920	XGMHHHZFXMTSJH-XMUKKISLSA-N	310.180	3.529	0	50	DHAA	
COc1cccc(C[C@@H]2C(=O)Nc3ccc(Cl)cc32)c1OC	101013863	VPROLXCHCAYKQB-ZDUSSCGKSA-N	317.772	3.636	0	50	DHAA	
Cc1csc([C@H](NC(=O)c2ccc3ccccc3n2)C2CC2)n1	225416059	VWACDQZFPHGWQO-MRXNPFEDSA-N	323.421	3.881	0	50	DHAA	
CCc1cc(C(=O)N[C@@H](C)c2nncn2C2CCCC2)cs1	299791761	FTHVWNFYIFGXRC-NSHDSACASA-N	318.446	3.508	0	50	DHAA	
CO[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1	334163612	YVOYPXREZKZQKB-KRWDZBQOSA-N	305.805	3.568	0	50	DHAA	
Fc1ccc2c(c1)[C@H](NCc1nnc(C3CC3)s1)CCC2	414336564	ZOEDOQGZWSWAEZ-CQSZACIVSA-N	303.406	3.722	0	50	DHAA	
Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)c2cnn3ccccc23)o1	608254908	MSLKMQQONXDVPO-GUYCJALGSA-N	323.396	3.849	0	50	DHAA	
CCc1nn(C)c(NC(=O)c2ccccc2C(F)(F)F)c1C	1529194621	AYAFBCTVBFWTIR-UHFFFAOYSA-N	311.307	3.562	0	50	DHAA	
CC(C)c1ccc(N(C)Cc2nc3ccc(Cl)cc3[nH]2)nn1	1529197312	OGSTVLDUJPGXHR-UHFFFAOYSA-N	315.808	3.766	0	50	DHAA	
CCc1cc2c(N[C@@H](C)c3ccc(O)nc3)nc(C)nc2s1	1875354205	CXFOSTXRSHAERO-VIFPVBQESA-N	314.414	3.836	0	50	DHAA	
c1cc(NCc2ccc(-n3ccnc3)cc2)cc([C@H]2CCOC2)c1	2325809864	VVHIHVCYXROXOR-SFHVURJKSA-N	319.408	3.988	0	50	DHAA	
Cc1ccc([C@@H](C)NC[C@@H](CO)Cc2ccccc2C)cc1O	2325841844	HNUFWSOJCAMDME-SJORKVTESA-N	313.441	3.511	0	50	DHAA	
C[C@](O)(CNCc1ccc2c(c1)CCC2)C1CCC(F)(F)CC1	2325841869	IGTDXGMMISEGRU-SFHVURJKSA-N	323.427	3.841	0	50	DHAA	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1	102332	OKKLBZGYMORYHE-UHFFFAOYSA-N	315.316	3.815	0	50	DHAA	
CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(C)=O	445787	AZHIEGNIXNJVFD-UHFFFAOYSA-N	319.382	3.559	0	50	DHAA	
COc1cccc([C@@H]2C[C@@H](c3ccc(F)cc3)Nc3ncnn32)c1	523275	ZUATUFKLGFZBPT-IRXDYDNUSA-N	324.359	3.572	0	50	DHAA	
COc1ccc(NC(=O)c2ccccc2SC)c(OC)c1	571903	REWQFSQJQPDGKA-UHFFFAOYSA-N	303.383	3.678	0	50	DHAA	
CCOc1ccc(-n2c(S)nnc2-c2ccccc2F)cc1	611085	SSWXPQXYWQLADR-UHFFFAOYSA-N	315.373	3.761	0	50	DHAA	
CCCC[C@H]1SC2=NCCCN2[C@]1(O)c1ccc(Cl)cc1	1572010	AMILHSGSRHNJKW-ZBFHGGJFSA-N	324.877	3.852	0	50	DHAA	
Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1	1773337	OPPBCCYXYMWBNS-UHFFFAOYSA-N	313.353	3.521	0	50	DHAA	
COc1ccc(S(=O)(=O)Oc2cccc3ccccc23)cc1	2064731	XTIJFLJBIHUQTI-UHFFFAOYSA-N	314.362	3.616	0	50	DHAA	
O=C(NCCCCc1ccccc1)c1ccc(Br)o1	2080140	COIGSIMGQRLSOY-UHFFFAOYSA-N	322.202	3.795	0	50	DHAA	
CCOC(=O)c1cc2cc(Br)cc(Cl)c2[nH]1	2545447	LBUXIBDYQIDKDB-UHFFFAOYSA-N	302.555	3.761	0	50	DHAA	
CCCC(=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl	2667176	ILJHDYDMGPFARG-LLVKDONJSA-N	309.624	3.711	0	50	DHAA	
Cc1ccccc1-c1nn2c(-c3ccc(F)cc3)nnc2s1	2877890	SIVLUBYXEYIGLG-UHFFFAOYSA-N	310.357	3.967	0	50	DHAA	
COc1ccc(OCCC(=O)Nc2ccc(Cl)cc2)cc1	4820400	NZKCRTAIVPGYTH-UHFFFAOYSA-N	305.761	3.756	0	50	DHAA	
O=C(Nc1ncc(CN2CCCCCC2)s1)c1ccccc1	8048356	LYYPZMYCXAGAFQ-UHFFFAOYSA-N	315.442	3.771	0	50	DHAA	
COCc1nn2c(C)cc(C)nc2c1-c1ccc(Cl)cc1	9261034	XIZIVCXKCCKXEX-UHFFFAOYSA-N	301.777	3.813	0	50	DHAA	
CCN(CC)c1ncccc1CNCc1cccc(Cl)c1	12701520	WESSZLZRZXLXOI-UHFFFAOYSA-N	303.837	3.871	0	50	DHAA	
CC[C@H](C)C(=O)NC[C@H]1Cc2cccc(-c3ncccc3C)c2O1	14993674	XKBYFUJUYSCZDC-XJKSGUPXSA-N	324.424	3.523	0	50	DHAA	
COCCN(Cc1cccs1)C(=O)c1cc2ccccc2o1	52843413	DAUBMFWJVIJBOF-UHFFFAOYSA-N	315.394	3.783	0	50	DHAA	
CCOc1cccc(CN(Cc2cccc3nonc23)C2CC2)c1	65432623	ZHGNYZDXVPHKHY-UHFFFAOYSA-N	323.396	3.786	0	50	DHAA	
O=C1C[C@H](/C=C/c2ccco2)c2c(-c3cccs3)n[nH]c2N1	67643279	NXWYJZLVDRCRJO-PORFMDCZSA-N	311.366	3.870	0	50	DHAA	
Cc1nc(C(C)C)sc1C(=O)N1CCC[C@@H]1C(F)(F)F	92062533	NGFNMQMDSWZIHL-SECBINFHSA-N	306.353	3.742	0	50	DHAA	
Cc1nc2n(n1)[C@H](c1cc(F)cc(F)c1)C=C(c1ccccc1)N2	100136848	XEOKFYQBIXLWPZ-KRWDZBQOSA-N	324.334	3.921	0	50	DHAA	
COc1ncc(N[C@@H](C)c2ccc3ccccc3c2)cc1C(N)=O	125068254	BXEYUZSEAKENIG-LBPRGKRZSA-N	321.380	3.515	0	50	DHAA	
CC1(C)C[C@H](NC2CCN(CC(F)F)CC2)c2ccccc2O1	126073628	FLPAWUOKARIHDC-HNNXBMFYSA-N	324.415	3.608	0	50	DHAA	
O=C1CCCN1c1cccc(-c2csc([C@H]3CCCO3)n2)c1	136492876	JFHOTBKEWLLJAN-OAHLLOKOSA-N	314.410	3.788	0	50	DHAA	
C[C@@H](C(=O)N(C)c1ccccc1)N1CC[C@@H](c2ccccc2)C1	229720305	WLMRZHOTYMHCHD-FUHWJXTLSA-N	308.425	3.527	0	50	DHAA	
Cc1nccn1CCCN1CCCC[C@@H]1c1nc2ccccc2[nH]1	244873307	WNWRZKYSMMPWLG-GOSISDBHSA-N	323.444	3.685	0	50	DHAA	
O=C(c1cc(C2CC2)on1)N1CCCCC[C@H]1c1ccncc1	252536931	JUTOOOZJEWPWBT-INIZCTEOSA-N	311.385	3.705	0	50	DHAA	
C[C@H](NC(=O)OC(C)(C)C)[C@H](N)c1ccc2ccccc2c1	406894826	ITQIZTZWTUFJGK-LRDDRELGSA-N	300.402	3.753	0	50	DHAA	
CC(C)=CC(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2	408517846	XIVMIBDSCQTTID-HOTGVXAUSA-N	319.832	3.647	0	50	DHAA	
O=C([C@H]1CCC[C@H]1c1ccccc1)N1CCC(c2ncco2)CC1	862107698	OGWLLZGSIMVYFT-ROUUACIJSA-N	324.424	3.965	0	50	DHAA	
Cc1nnc([C@H]2CCCN(Cc3cccc4[nH]ccc34)[C@H]2C)o1	886077552	IJLBCNJRUIFILR-WFASDCNBSA-N	310.401	3.627	0	50	DHAA	
CC(C)[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)O)c2ccccc21	958621370	SDPROGLFKXYHQA-FZKQIMNGSA-N	319.401	3.635	0	50	DHAA	
CN(Cc1ccc(C(C)(C)C)cc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	1529191434	XYTCXZJWBAVWPI-AMBYYYRHSA-N	301.474	3.965	0	50	DHAA	
COCCn1c(C(=O)Nc2ccc(F)cc2)cc2ccccc21	1860182884	AFJVXFJSKCHWDS-UHFFFAOYSA-N	312.344	3.679	0	50	DHAA	
Clc1cnn(C2CN(Cc3ccc(-c4ccncc4)cc3)C2)c1	2325856595	WGPZPGQUWGODTA-UHFFFAOYSA-N	324.815	3.655	0	50	DHAA	
C[C@H](NC(=O)C12CC1C2)c1cccc(NC(=O)c2ccccc2)c1	2325898191	WNUVBTXYLGEVRY-CZTOGXCSSA-N	320.392	3.526	0	50	DHAA	
O=C(Nc1ccc2c(c1)C(=O)OC2)Nc1ccccc1Cl	205638	ABIDIIJLLWMKHP-UHFFFAOYSA-N	302.717	3.654	0	50	DHAA	
O=C(Nc1ccc(Cl)cc1)c1ccc(Br)o1	362853	WVYZPWWNSFNKJQ-UHFFFAOYSA-N	300.539	3.948	0	50	DHAA	
CC[C@H](C)NC(=O)c1cc(-c2ccc(Br)cc2)on1	423623	NFEUAZUWJRABTR-VIFPVBQESA-N	323.190	3.632	0	50	DHAA	
COC(=O)c1c(-n2c(C)cc(C=O)c2C)sc2c1CCCC2	449316	OXFIWBCFEMDNNG-UHFFFAOYSA-N	317.410	3.634	0	50	DHAA	
CCc1cc(=O)oc2cc(C)cc(OC(=O)c3ccccc3)c12	1059196	IFROBDFTYYSWMS-UHFFFAOYSA-N	308.333	3.883	0	50	DHAA	
CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cn2)c1	2733966	GFMSQNBNCHPWPV-UHFFFAOYSA-N	317.776	3.582	0	50	DHAA	
CCOc1ccccc1CNc1ccc(N2CCOCC2)cc1	4911754	AVADYFHKYXVFBS-UHFFFAOYSA-N	312.413	3.534	0	50	DHAA	
COc1ccc(OC)c(CN2CCc3c([nH]c4ccccc34)C2)c1	4951306	RKPGKHFZJNAZJX-UHFFFAOYSA-N	322.408	3.743	0	50	DHAA	
Cc1cc2nc(-c3c(O)nc4ccccc4c3O)[nH]c2cc1C	5687201	IMHCPNCWRFGWJV-UHFFFAOYSA-N	305.337	3.806	0	50	DHAA	
Cc1cc(S(=O)(=O)N(C)C2CCCCC2)c(C)cc1Cl	6527726	AVZGVJPHFKNXOY-UHFFFAOYSA-N	315.866	3.910	0	50	DHAA	
Cc1cccc(C(=O)N[C@@H](C)c2nc(-c3ccccc3C)no2)c1	6701630	CXNPLWFKWGPBTI-AWEZNQCLSA-N	321.380	3.844	0	50	DHAA	
Cc1cccc(OCC(=O)Nc2cccc3ccc(C)nc23)c1	6704762	NLHDZMJZWHFRTC-UHFFFAOYSA-N	306.365	3.869	0	50	DHAA	
COc1ccc(OC[C@@H](C)NC(=O)c2ccccc2Cl)cc1	10542494	YQVXKPMXUIZBPS-GFCCVEGCSA-N	319.788	3.546	0	50	DHAA	
CCS(=O)(=O)c1ccc(-c2cccc(-c3cc[nH]n3)c2)s1	20543021	VTCXHHHRRNOTNW-UHFFFAOYSA-N	318.423	3.599	0	50	DHAA	
Cc1cnccc1CN(C)Cc1nc2ccccc2n1C(C)C	67754539	UPWSQSJXJCVQPJ-UHFFFAOYSA-N	308.429	3.953	0	50	DHAA	
Cc1ccc(-c2c(-c3ccccc3)ncn2[C@H](C)c2ncn[nH]2)o1	67855014	CIHYILVYVBNKCT-CYBMUJFWSA-N	319.368	3.846	0	50	DHAA	
Cc1[nH]c(-c2ccccc2)nc1C(=O)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1	71753139	WXYOCGGFXLUCQQ-WNKDZCFJSA-N	321.424	3.503	0	50	DHAA	
CCC[C@@H]1CN(C(=O)Nc2cccc(SC)c2)C[C@H]1N(C)C	95522084	BDNWENCJNUEFFW-CZUORRHYSA-N	321.490	3.603	0	50	DHAA	
COc1ccc2c(c1)OCC[C@H]2N[C@H](C)c1cnc(C)s1	170056718	GWNXHFYUZMKKFN-QMTHXVAHSA-N	304.415	3.635	0	50	DHAA	
Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)c1ccc(F)c(Cl)c1	215183011	ICWGEEUUJSOVPK-SNVBAGLBSA-N	309.772	3.652	0	50	DHAA	
CCO[C@@H]1C[C@@H](N(C)C(=O)[C@H]2C[C@H]3CC[C@H]2C3)C12CCCC2	240555871	GXYFQBYTQFWRSI-SMLCLMEVSA-N	305.462	3.619	0	50	DHAA	
c1ccc(-c2ccc(CN[C@H]3CCO[C@@H]3c3cccnc3)o2)cc1	285183324	VPBRZFJAZSQJPD-AZUAARDMSA-N	320.392	3.961	0	50	DHAA	
C[C@@H](NC[C@@H](CCO)c1ccccc1)[C@@H]1C[C@H]1c1cccs1	417302628	CPBKSYWPRUHUHV-NRSFXHEJSA-N	315.482	3.996	0	50	DHAA	
CCCCN(Cc1ccc(C)s1)C(=O)[C@@H](C)n1ccnc1	426513713	PXOSITJFHRYSHO-CQSZACIVSA-N	305.447	3.643	0	50	DHAA	
CC(C)N1CC[C@@H](N2C[C@@H](c3ccccc3)c3ccccc32)C1=O	444787541	XJUAJWRDZSBLOS-AZUAARDMSA-N	320.436	3.648	0	50	DHAA	
Cc1ccnc([C@H](NC(=O)CCc2ccccc2F)C2CC2)c1	534674511	CFWAQPYWZKTUGT-LJQANCHMSA-N	312.388	3.729	0	50	DHAA	
CC(C)c1ccc([C@H]2CCCN2C(=O)C[C@H](C)CC(=O)O)cc1	630300041	YAIZNIBAUUTQQL-WMLDXEAASA-N	317.429	3.974	0	50	DHAA	
CN(Cc1cc2ccccc2[nH]1)C(=O)c1ccn(C2CCCC2)n1	1253058702	UVEVFKWNYWQAHK-UHFFFAOYSA-N	322.412	3.752	0	50	DHAA	
CC[C@H]1c2ccccc2CN1C(=O)Nc1nc(COC)cs1	1334176929	NUKRLSDPKDMWEV-AWEZNQCLSA-N	317.414	3.788	0	50	DHAA	
COC[C@@H](C)n1ccnc1-c1ccc2cccc(Cl)c2n1	1857687626	XBPUACYCWANCJI-LLVKDONJSA-N	301.777	3.959	0	50	DHAA	
FC(F)(F)Cc1ccc(-c2nccn2CCN2CCCC2)cc1	1857689021	BTABFUJYTCCSNE-UHFFFAOYSA-N	323.362	3.751	0	50	DHAA	
Cc1ccc2c(c1)[C@@H](C(=O)Nc1ccc(C[C@H](C)C(=O)O)cc1)C2	1875268942	LYZRODUVUBKUPR-UGSOOPFHSA-N	323.392	3.537	0	50	DHAA	
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1	1875339741	WIQODJRHGBANKU-UHFFFAOYSA-N	316.744	3.671	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@H]3C[N@@]3C3CCC3)cc2)cs1	1875380570	SHEIGTNQMXHSRI-BEFAXECRSA-N	300.427	3.734	0	50	DHAA	
C[C@@H](NCc1ccc2c(c1)ncn2C)c1ccc2ccn(C)c2c1	2325788397	CIMFOFJRFPXRIW-CQSZACIVSA-N	318.424	3.916	0	50	DHAA	
Cc1cc(C)n(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1	116479	PRGDIVKEPJSPMS-JTQLQIEISA-N	313.184	3.914	0	50	DHAA	
O=C1c2ccccc2[C@](O)(Cc2ccccc2)N1C1CCCCC1	210927	SPHWHUUORWKFGS-OAQYLSRUSA-N	321.420	3.863	0	50	DHAA	
O[C@@H](COc1ccccc1)CSc1nc2ccccc2s1	272171	STQYCDGGZODVKC-LBPRGKRZSA-N	317.435	3.828	0	50	DHAA	
CN(C)c1ccc([C@@H]2OC(=O)C3(CCCC3)C(=O)C2(C)C)cc1	467680	XABBJOGKYTZMGZ-HNNXBMFYSA-N	315.413	3.506	0	50	DHAA	
CCN(CCOC(=S)Nc1ccccc1)c1ccccc1	2172024	LGDYZNVNPSKJHN-UHFFFAOYSA-N	300.427	3.927	0	50	DHAA	
CC(C)c1ccc(NC(=O)c2nn(C)cc2Br)cc1	2764260	NFJAWAQFKDSNEJ-UHFFFAOYSA-N	322.206	3.558	0	50	DHAA	
COc1cccc(N2CCN(Cc3cc(C)ccc3C)CC2)c1	4980314	VQIZURMNGRAYOH-UHFFFAOYSA-N	310.441	3.634	0	50	DHAA	
CCN(CC)c1ccc(C[C@@H]2C(=O)c3ccccc3[C@H]2O)cc1	5139462	OXKFXFCTILDPGA-RBUKOAKNSA-N	309.409	3.621	0	50	DHAA	
CC[C@@H](C)NC(=O)c1cccc(NC(=O)Nc2ccccc2)c1	12138618	CPISWIJYXDUXFK-CYBMUJFWSA-N	311.385	3.859	0	50	DHAA	
Cc1ccc(O[C@H](C)C(=O)Nc2cc(C(C)(C)C)on2)cc1C	16602433	WRCHTSAKUWIYAN-CYBMUJFWSA-N	316.401	3.995	0	50	DHAA	
CCc1nc2ccccc2n1C[C@H](O)COc1ccc(C)c(C)c1	16903684	WEUAACGHUVSDCD-INIZCTEOSA-N	324.424	3.655	0	50	DHAA	
CC[C@@H](C)c1ccc(OCCCCN2CCN(C)CC2)cc1	20118399	LLFVWOBBQFDODP-QGZVFWFLSA-N	304.478	3.607	0	50	DHAA	
O=C(c1ccccc1)[C@@H]1CCC[C@@H](C[C@@H](O)c2ccccc2)N1	25559159	CNWKJIFYKGLTLI-GBESFXJTSA-N	309.409	3.504	0	50	DHAA	
COc1cccc(C[C@H](C)NCc2nn(C)c3ccc(C)cc23)c1	65466603	LPMJDPMQUHQCQG-HNNXBMFYSA-N	323.440	3.611	0	50	DHAA	
CO[C@@H](Cn1ccnc1-c1nc2ccccc2[nH]1)c1cccs1	71756827	IKJOMJSKLWRMQY-AWEZNQCLSA-N	324.409	3.876	0	50	DHAA	
Cc1cccc(C[C@@H](O)CN(Cc2ccccc2)C(C)(C)C)n1	71767425	CQGFJAOXVRQIFH-LJQANCHMSA-N	312.457	3.594	0	50	DHAA	
O=C(CCC(F)(F)F)N1CCC(OCc2ccccc2)CC1	77437194	QMCQZJCMHZPRHR-UHFFFAOYSA-N	315.335	3.537	0	50	DHAA	
C[C@H](c1ccncn1)N(C)C(=O)CCCc1ccc(Cl)cc1	77486173	DUYJLGUCSXJMJO-CYBMUJFWSA-N	317.820	3.672	0	50	DHAA	
CC[C@@H](Nc1nc2c(s1)c(C)nn2C)c1cccc(C)n1	96151960	BTIHQSSYKYBWNT-LLVKDONJSA-N	301.419	3.605	0	50	DHAA	
Cc1ccc(-c2ccc(C(=O)N(C)C)cc2)c(-n2cccn2)c1	96159666	NEJXPLJCHYIKRF-UHFFFAOYSA-N	305.381	3.550	0	50	DHAA	
CCc1ccc([C@@H]2C[C@H](C)CCN2C(=O)[C@H](C)n2ccnc2)o1	110633029	PPBJXTHUINBKFI-YCPHGPKFSA-N	315.417	3.599	0	50	DHAA	
O=[S@@](Cc1nnc(-c2ccccc2)s1)c1cccc(F)c1	163656805	NOPRXZBXZQWBFU-OAQYLSRUSA-N	318.398	3.652	0	50	DHAA	
OCc1cccc(CNCc2ccccc2OC2CCCC2)c1	237986214	DTMFVQGTWBRTIM-UHFFFAOYSA-N	311.425	3.790	0	50	DHAA	
O=C(c1noc2c1CCCC2)N1CCC[C@@H]1C1CCCCC1	252550566	STOGKLZEGCRXBN-OAHLLOKOSA-N	302.418	3.738	0	50	DHAA	
Cc1nnc(CN2CCC[C@H](c3ccc(Cl)cc3)C2)s1	299801025	WYGHNQIHSGLSDM-ZDUSSCGKSA-N	307.850	3.880	0	50	DHAA	
Fc1cccc(F)c1-c1nnc2cc(C3CCC3)c(Cl)nn12	328578735	UNRUOOVLQNXVMK-UHFFFAOYSA-N	320.730	3.990	0	50	DHAA	
Cc1cc(Cl)cc(C(=O)Nc2c[nH]nc2-c2ccccn2)c1	348026410	ZGSZHFJNHJTAFG-UHFFFAOYSA-N	312.760	3.686	0	50	DHAA	
Cc1ccc(-c2ccc(N[C@@H](C)CO)nc2)cc1C(F)(F)F	629753060	ZRMIJAKPVQDRCO-NSHDSACASA-N	310.319	3.869	0	50	DHAA	
CCNC(=O)c1cccc(NC(=O)c2ccccc2CC)c1C	823128780	JMBYTSHUYSYSNO-UHFFFAOYSA-N	310.397	3.559	0	50	DHAA	
COc1ccc2c(c1)[C@@H](N[C@H](C)c1cc(O)ccc1F)CCO2	872062762	JUJDSEUEWWKJJV-DIFFPNOSSA-N	317.360	3.714	0	50	DHAA	
C[C@H]1CCc2nc(NC(=O)C(F)(F)c3ccccc3)sc2C1	1321670468	GHNYRKGYQLDJJM-JTQLQIEISA-N	322.380	3.998	0	50	DHAA	
CC(C)c1noc([C@@H]2CCCN2c2ncc(Cl)cc2F)n1	1529144181	QNLAKCHVACUGFX-NSHDSACASA-N	310.760	3.722	0	50	DHAA	
C[C@@H]1C[C@H](NCc2cc3ccc(F)cc3nc2Cl)CCN1C	1615588862	UEQSXUVFHHJANU-IAQYHMDHSA-N	321.827	3.600	0	50	DHAA	
CCOc1ccc(-c2nccn2[C@@H]2CCN(CC)C2)cc1Cl	1875248396	OKZOLHVIERURBX-CQSZACIVSA-N	319.836	3.869	0	50	DHAA	
Nc1ccc2nc(SCC(=O)c3ccccc3)sc2c1	184026	RBNMXRRAFLQKER-UHFFFAOYSA-N	300.408	3.854	0	50	DHAA	
C[C@@H]1C[C@H]2c3cccc(C(=O)O)c3C(=O)N2c2ccc(F)cc21	209368	BRWSLDOWDJZBNC-PSLIRLAXSA-N	311.312	3.733	0	50	DHAA	biogenic
Cc1cc(C)c(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1	377855	HAYMKWVUYUICDR-UHFFFAOYSA-N	310.184	3.848	0	50	DHAA	
CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2OC)cc1	496870	BBBSQBJGIAXBHL-UHFFFAOYSA-N	315.369	3.527	0	50	DHAA	
COc1cc(OC)c(NC(=S)NC2CCCC2)cc1Cl	610391	ZMNBXUDRMYMFIO-UHFFFAOYSA-N	314.838	3.586	0	50	DHAA	
CS(=O)(=O)N1c2ccccc2C=C[C@H]1c1c[nH]c2ccccc12	758736	WOGLSMXZLCUEFL-SFHVURJKSA-N	324.405	3.702	0	50	DHAA	
COc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)cc1	2064732	QEJKYOAJVMDZDI-UHFFFAOYSA-N	314.362	3.616	0	50	DHAA	
COc1cc(C=O)ccc1OC(=O)Nc1ccc(F)c(Cl)c1	2173747	DUOYQZOJRAQHCX-UHFFFAOYSA-N	323.707	3.911	0	50	DHAA	
O=c1c(-c2ccc(Br)cc2)coc2cc(O)ccc12	5731171	NGCRKXKWFTUSKG-UHFFFAOYSA-N	317.138	3.928	0	50	DHAA	biogenic
CCOC(=O)C1(CC2CC2)CCN(Cc2ccc(F)cc2)CC1	12028894	GJTNPEGLJVHCGH-UHFFFAOYSA-N	319.420	3.771	0	50	DHAA	
Cc1nc(-c2ccncc2)ncc1[C@@H](C)NC/C=C/c1ccco1	14969624	SZXDRQIEBRIDTR-LYKUJDHUSA-N	320.396	3.804	0	50	DHAA	
CCOC(=O)Nc1ccc2c(c1)NC(=O)C[C@@H]2C1CCCC1	65407374	ARELVUXKSWHGAI-CQSZACIVSA-N	302.374	3.871	0	50	DHAA	
CN1CCCC[C@H]1CCc1nc(C2CC2)nn1-c1ccccc1	65506824	UBGPNAMPGYGJFQ-INIZCTEOSA-N	310.445	3.562	0	50	DHAA	
Cc1ccncc1-c1cc(NCc2cccnc2)nc2[nH]ccc12	72447648	RDDFEUKLBVTZKD-UHFFFAOYSA-N	315.380	3.940	0	50	DHAA	
Cc1cc(C(=O)Nc2ccc(-n3ccnc3C3CC3)cc2)co1	77353350	JBIASAYJLSQBAU-UHFFFAOYSA-N	307.353	3.903	0	50	DHAA	
COc1ccc(CNc2ncnc3ccc(C)cc23)c(OC)c1	170638385	LIADUCHXZULCPZ-UHFFFAOYSA-N	309.369	3.568	0	50	DHAA	
COc1ccncc1NCc1ccc(C(=O)OC(C)(C)C)cc1	225609483	OSTYXLHMIKCUCG-UHFFFAOYSA-N	314.385	3.658	0	50	DHAA	
CC(C)N(Cc1ccccc1)c1nnc(-c2ccccc2)n1C	225688586	PWHJAYUIIGOULB-UHFFFAOYSA-N	306.413	3.897	0	50	DHAA	
O=C(O)c1ccc(C(=O)N2CCCCC[C@H]2c2ccncc2)cc1	262247945	CPEXSIUGQMLBDF-KRWDZBQOSA-N	324.380	3.537	0	50	DHAA	
COc1cc2nc(-c3ccccc3CO)cc(C)c2cc1OC	426369136	GPVYDVWWXYYYJM-UHFFFAOYSA-N	309.365	3.720	0	50	DHAA	
C[C@H](C(=O)Nc1ccc2oc(C(=O)O)cc2c1)c1cccs1	439990387	PFIWXYUGZTUAGB-VIFPVBQESA-N	315.350	3.935	0	50	DHAA	
Cc1cnc(CCCc2nc(-c3cccc(C)c3F)no2)o1	453162735	GPOWDVUQXYAPRL-UHFFFAOYSA-N	301.321	3.656	0	50	DHAA	
CCCCn1ncnc1CC1CCN(Cc2ccccc2)CC1	670471174	GDMKBZSRRABPTL-UHFFFAOYSA-N	312.461	3.533	0	50	DHAA	
CCCC[C@@H]1C=CCN1C(=O)c1cc(-c2ccsc2)[nH]n1	952979790	AJVUWWNEOBREMF-CYBMUJFWSA-N	301.415	3.709	0	50	DHAA	
COc1cccc(CN2CC(Oc3c(C)cccc3C)C2)c1F	1506397099	NINBQMBEYZGHQH-UHFFFAOYSA-N	315.388	3.714	0	50	DHAA	
CCCc1ncc(CN[C@@H]2CCc3cc(OC)c(F)cc32)o1	1615626877	JZGFBZHZNVTWFL-OAHLLOKOSA-N	304.365	3.552	0	50	DHAA	
CC(C)c1cc(NCC2(c3ccccc3)CCN(C)CC2)ncn1	1655723963	FBJUTKWCDQAGGS-UHFFFAOYSA-N	324.472	3.676	0	50	DHAA	
Cc1ccc(C(C)C)c(OCCSc2n[nH]c(=N)s2)c1	1857525076	BAOUTFXONNGDOO-UHFFFAOYSA-N	309.460	3.554	0	50	DHAA	
O=C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1	30205	NGALFKPFMUEMSJ-UHFFFAOYSA-N	323.392	3.510	0	50	DHAA	
Cc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1	238006	YFVRUSSYKPOITK-UHFFFAOYSA-N	300.833	3.971	0	50	DHAA	
Cc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2)c1	342120	NJPJYVJTWSITNW-UHFFFAOYSA-N	304.802	3.775	0	50	DHAA	
C[C@H](Oc1ccccc1)C(=O)Nc1ccccc1Br	364300	SKHUAKMLMUBSJS-NSHDSACASA-N	320.186	3.855	0	50	DHAA	
CCOC(=O)C(Cc1ccccc1)(Cc1ccccc1)C(C)=O	491406	GAEGCFQREIOAKQ-UHFFFAOYSA-N	310.393	3.610	0	50	DHAA	biogenic
CC(=O)c1cnc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1C	539949	GGOBEHBONSQGEV-UHFFFAOYSA-N	321.384	3.600	0	50	DHAA	
O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1cccs1	1506674	DOWQTTCFJCQOTL-UHFFFAOYSA-N	323.377	3.648	0	50	DHAA	
CCCC[C@H](CC)CNC(=O)C(=O)Nc1cccc(Cl)c1C	2992943	JTLQQQHBFYWQSG-ZDUSSCGKSA-N	324.852	3.920	0	50	DHAA	
CC(=O)c1ccc(N2CCN([C@H]3CCC[C@H](C)C3)CC2)cc1	12385108	GTTRUHLJEHMXKG-KXBFYZLASA-N	300.446	3.590	0	50	DHAA	
c1ccc([C@H]2CCCN2Cc2nc(-c3cccs3)no2)nc1	12449035	XHFGAHCFARUTFS-CYBMUJFWSA-N	312.398	3.530	0	50	DHAA	
Nc1c(-c2nc(-c3ccccc3)cs2)nnn1-c1ccccc1	16650743	CNXXLZYISSQKQB-UHFFFAOYSA-N	319.393	3.640	0	50	DHAA	
O=C(Nc1cccnc1Cl)c1cc(-c2ccc(F)cc2)no1	20436627	NSHDDIKZLXHOSR-UHFFFAOYSA-N	317.707	3.781	0	50	DHAA	
COc1cccc2ccc(-c3ccc(C(=O)N(C)C)cc3)nc12	32500720	BFZBBWABZVWAMW-UHFFFAOYSA-N	306.365	3.612	0	50	DHAA	
CCNc1nc(Nc2cccc([C@H](C)O)c2)nc2ccccc12	41147369	PCGDQTXSOGSRNB-LBPRGKRZSA-N	308.385	3.859	0	50	DHAA	
Cc1cc(Br)c(I)cc1C	67796560	CDCZOMODVGXNRV-UHFFFAOYSA-N	310.960	3.671	0	50	DHAA	
COc1ccc(CNc2ccc(C(N)=O)cc2)c2ccccc12	131507984	BONAOEQKJPXBJF-UHFFFAOYSA-N	306.365	3.559	0	50	DHAA	
CC(C)(C)OC(=O)N1CCC(N2CCc3cc(F)ccc32)CC1	166970087	LELHALPTQKQNII-UHFFFAOYSA-N	320.408	3.588	0	50	DHAA	
C[C@H](C(=O)Nc1ccc2nc(N3CCCC3)sc2c1)C1CC1	178404139	LGKDQPBCTBBMKL-NSHDSACASA-N	315.442	3.881	0	50	DHAA	
CCn1ccc2c(CN(C)[C@H](COC)c3ccccn3)cccc21	215496446	UXWNVSRMQVNYDS-HXUWFJFHSA-N	323.440	3.876	0	50	DHAA	
Cc1cc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)c(C)n1C	219067436	ZBIIPTSTOKNKFP-QGZVFWFLSA-N	300.377	3.758	0	50	DHAA	
C[C@]12C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]1[C@H]1C=C[C@H]2C1	244701328	KEFKVEFAVWWNIX-UPSZOLPNSA-N	322.191	3.695	0	50	DHAA	
CSc1cccc(C)c1NC(=O)N1CCC[C@H]1[C@@H]1CCCO1	253420935	NMBFTICISRRMRF-KBPBESRZSA-N	320.458	3.892	0	50	DHAA	
Cc1nc(C)c(CNC[C@H]2CCO[C@@H]2c2ccccc2)s1	328619303	FRTACQHTJLUHHI-NVXWUHKLSA-N	302.443	3.627	0	50	DHAA	
Cc1ccc2snc(C(=O)N[C@@H](C)c3cccc(O)c3)c2c1	480859846	IBJCJFDJNQWYJB-NSHDSACASA-N	312.394	3.801	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCCC(F)(F)C1	488978039	HFGUWGBFRAOOFP-LBPRGKRZSA-N	321.289	3.942	0	50	DHAA	
COC1CC(CCNC(=O)Nc2ccccc2C(F)(F)F)C1	664291130	RYJNOOBMSJZHMU-UHFFFAOYSA-N	316.323	3.642	0	50	DHAA	
Cc1nc(-c2cc(C(=O)N3CCC[C@](C)(F)C3)co2)cs1	1615626015	HHBKJNMTUZFMHD-HNNXBMFYSA-N	308.378	3.676	0	50	DHAA	
Cc1cc(F)cc(CN2CCC(c3ccnc(O)c3)CC2)c1	1772809384	ADEDEQJTTUSFRD-UHFFFAOYSA-N	300.377	3.614	0	50	DHAA	
O=C(Nc1ccc2n[nH]cc2c1)N[C@H](c1ccccc1)C1CC1	1775996448	NUFRRFZUPPAXHC-QGZVFWFLSA-N	306.369	3.836	0	50	DHAA	
Cc1cccc([C@H](C)c2nc([C@H]3CCC4(C3)OCCO4)no2)c1	1775998299	VZZAEGPWCCMGQQ-ZFWWWQNUSA-N	314.385	3.540	0	50	DHAA	
CC(C)c1noc(C2CCN(c3cnc4ccccc4n3)CC2)n1	1857666010	SXKPSAIQBZLQIY-UHFFFAOYSA-N	323.400	3.520	0	50	DHAA	
CC(C)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)NCc1cccnc1	1875270242	YQDNZUZKIYDWSU-RTBURBONSA-N	323.440	3.805	0	50	DHAA	
COc1cc(Cl)c(Cl)cc1C(=O)NC[C@@H]1CC[C@H]2C[C@H]21	1875341546	XLSGIBMVJLKXFO-LPEHRKFASA-N	314.212	3.778	0	50	DHAA	
C[C@H]1CCC[C@](C(=O)O)(n2cc(-c3ccc(F)cc3)cn2)C1	1875344325	CEKNVWDYRMRCSW-SJCJKPOMSA-N	302.349	3.679	0	50	DHAA	
Cc1nc(-c2ccc(OC[C@@H]3C[N@]3C3CCC3)cc2)cs1	1875380572	SHEIGTNQMXHSRI-HNAYVOBHSA-N	300.427	3.734	0	50	DHAA	
Cc1ccn(-c2ccc(CNc3nccn3C(C)C)c(C)c2)n1	2325858440	NEKLCCKERAIXSV-UHFFFAOYSA-N	309.417	3.879	0	50	DHAA	
N=c1sc2cc(Br)ccc2n1Cc1ccccc1	407179	OADZTWXHXBOJHA-UHFFFAOYSA-N	319.227	3.993	0	50	DHAA	
O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2)CC1	413866	ZLBXUONOZMWQLS-UHFFFAOYSA-N	315.804	3.694	0	50	DHAA	
COC(=O)c1ccccc1N(C)c1ccnc(C(F)(F)F)c1	1394286	ILYZBGLRUYSHAF-UHFFFAOYSA-N	310.275	3.655	0	50	DHAA	
CCCC[C@H]1SC2=NCCCN2[C@@]1(O)c1ccc(Cl)cc1	1572012	AMILHSGSRHNJKW-GDBMZVCRSA-N	324.877	3.852	0	50	DHAA	
COc1ccc(OCCCC(=O)Nc2ccccc2OC)cc1	1778190	KTGGQZIGKVVLJM-UHFFFAOYSA-N	315.369	3.502	0	50	DHAA	
COc1ccc(C=O)cc1OCc1cccc(Br)c1	2597501	BAKPSEHMBJUBAJ-UHFFFAOYSA-N	321.170	3.849	0	50	DHAA	
O=S(=O)(NCCC1=CCCCC1)c1ccc(Cl)s1	2602243	BVJHFBFELFBKCB-UHFFFAOYSA-N	305.852	3.570	0	50	DHAA	
CCOc1nc(SC)nc2sc3c(c12)CC(C)(C)OC3	2884680	MPEFMNNWVZBUAM-UHFFFAOYSA-N	310.444	3.663	0	50	DHAA	
O=C(c1ccc(F)cc1Cl)N1CCN(C2CCCCC2)CC1	6699927	HARIJUQZROCEGS-UHFFFAOYSA-N	324.827	3.570	0	50	DHAA	
CN(C)C(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1	13626635	WOQUGJZWHQNPCC-UHFFFAOYSA-N	317.776	3.686	0	50	DHAA	
CC(C)=CCC/C(C)=C/CC(C)(C)CNCCN1CCNCC1	19371875	OEKRIUJYFWCYQE-DJKKODMXSA-N	321.553	3.590	0	50	DHAA	
Brc1ccnc(-c2cc(Br)ccn2)c1	19908721	KIIHBDSNVJRWFY-UHFFFAOYSA-N	313.980	3.669	0	50	DHAA	in-vitro
CC(C)(C)c1cc(NC[C@@]2(c3cccc(F)c3)CCOC2)no1	20995800	AVMBCWBMLVZZRL-SFHVURJKSA-N	318.392	3.881	0	50	DHAA	
O=C(Nc1cncc(Br)c1)OCc1ccccc1	38537178	QHVXEKSVCNDLMZ-UHFFFAOYSA-N	307.147	3.593	0	50	DHAA	in-vitro
COc1ccccc1-n1nc(C(C)C)nc1CCc1cccnc1	65372474	UQVYAQHICCZXGI-UHFFFAOYSA-N	322.412	3.580	0	50	DHAA	
Cc1cc(C)nc(N[C@@H]2CCCN(CCCc3ccccc3)C2)n1	72478105	HLEZDSUPURBVTL-LJQANCHMSA-N	324.472	3.603	0	50	DHAA	
FC(F)Oc1cccc(CN2CCCC[C@@H]2c2ncc[nH]2)c1	178498633	DKWIHQHPQBTXFC-CQSZACIVSA-N	307.344	3.738	0	50	DHAA	
O=C(NCC[C@@H]1CCCCO1)C1(c2ccccc2)CCCC1	182792183	ZRLAVDRNLZKKMZ-KRWDZBQOSA-N	301.430	3.574	0	50	DHAA	
Cc1noc(C)c1CN[C@@H](c1c(F)cccc1F)C(F)(F)F	183462345	OHJSNWXECYJOQH-ZDUSSCGKSA-N	320.261	3.963	0	50	DHAA	
CCn1cc(N[C@H](C)c2nc(-c3ccc(Cl)cc3)no2)cn1	186186640	CEVVUTLHYIYYDW-SNVBAGLBSA-N	317.780	3.780	0	50	DHAA	
Cc1ccc(CN2CCC[C@@H](c3nccn3C)C2)c2cccnc12	215471505	YYCIUTCPWKBZDF-QGZVFWFLSA-N	320.440	3.656	0	50	DHAA	
Fc1ccc(OC[C@@H]2CCCN(Cc3cscn3)C2)cc1	215846335	RCEMOKGPLSCBTQ-CYBMUJFWSA-N	306.406	3.573	0	50	DHAA	
Cc1ccc(-c2cc(NC(N)=S)n(-c3ccccc3)n2)cc1	215854393	OEXFTYFUOIKHTL-UHFFFAOYSA-N	308.410	3.503	0	50	DHAA	
Cc1ccccc1OCCCN[C@H]1CCN(C)[C@@H]1c1ccccc1	241287476	LLTVWUSPFKSKQS-PZJWPPBQSA-N	324.468	3.799	0	50	DHAA	
CCCOc1cccc(NC(=O)c2cnc(O)c3ccccc23)c1	241368015	MJIRWXNDRSLXSE-UHFFFAOYSA-N	322.364	3.982	0	50	DHAA	
CCCSc1ccccc1NC(=O)N1CCCC[C@@H]1CN	299768914	ZYNVGRMFQXSOPV-CYBMUJFWSA-N	307.463	3.534	0	50	DHAA	
CCOC1(C)CCN(C(=O)Cc2c(C)oc3ccccc23)CC1	358715819	PVGYUDXNWLDVPU-UHFFFAOYSA-N	315.413	3.701	0	50	DHAA	
O=C(c1ccc(-c2cnco2)cc1)N1CC(c2ccccc2F)C1	361222056	VLVAZHMUNUHPMG-UHFFFAOYSA-N	322.339	3.720	0	50	DHAA	
O=C(Cc1ccc(C(F)(F)F)cc1)NC[C@@H]1CCCC1(F)F	452833719	FQUKDFSBDZIPBK-LBPRGKRZSA-N	321.289	3.800	0	50	DHAA	
Cc1cc2cc(C(=O)NCCCC[C@H]3CCCO3)ccc2o1	584895920	KIJXYPYEUWNAKL-INIZCTEOSA-N	301.386	3.820	0	50	DHAA	
COc1ccc(F)cc1-c1nc2c(-c3ccccc3)nn(C)c2[nH]1	824742790	NIFTXNZZHUJSKP-UHFFFAOYSA-N	322.343	3.778	0	50	DHAA	
CCn1cncc1CN(CCc1ccccc1)Cc1ccccn1	1506404117	RZIHIXUERBXPFL-UHFFFAOYSA-N	320.440	3.543	0	50	DHAA	
CN(Cc1ccc(-c2ccccc2)cc1)C[C@@H]1CCC(=O)N(C)C1	1775982255	IKEZEXVYYRYCRA-SFHVURJKSA-N	322.452	3.654	0	50	DHAA	
Cc1ncc(-c2nccn2-c2ccc3nc(C(C)C)[nH]c3c2)n1C	1800412185	WGWYEGBGEGMDMT-UHFFFAOYSA-N	320.400	3.581	0	50	DHAA	
c1ccc(Oc2cnc(NC3CCC4(CC3)COC4)nc2)cc1	2325767372	FAWYJPYZIRSCMG-UHFFFAOYSA-N	311.385	3.640	0	50	DHAA	
Cc1nc(C)c(-c2nnc3n2CC[C@@H](c2ccccc2)CC3)o1	2356150042	JBXZFKLVDUZSST-HNNXBMFYSA-N	308.385	3.670	0	50	DHAA	
CCn1c(SCCc2ccccc2)nc2ccccc2c1=O	114964	WTBROJZGLRXKIO-UHFFFAOYSA-N	310.422	3.751	0	50	DHAA	
CC[C@H](Sc1nc2ccccc2o1)C(=O)Nc1cc(C)on1	302975	SCLAWRTYVLMELF-LBPRGKRZSA-N	317.370	3.634	0	50	DHAA	
CCCCNc1cc(C)nc2c(-c3ccccc3OC)cnn12	5347754	DCFIBQJYDXXNIM-UHFFFAOYSA-N	310.401	3.925	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)Nc1ccc2c(c1)OCO2	6731361	CJZPBKNYGVZNBO-UHFFFAOYSA-N	320.732	3.721	0	50	DHAA	
C[C@@]12CC3CC(C(=O)NCCN4CCCCC4)(C1)C[C@](C)(C3)C2	6741443	FDCYMUCMJNOQSZ-JUNHRQJPSA-N	318.505	3.585	0	50	DHAA	
Cc1cccc(-c2noc(C(=O)N[C@H](C)c3ccccc3)n2)c1	6746914	ITHVIBURMAYLIA-CYBMUJFWSA-N	307.353	3.536	0	50	DHAA	
Cc1ccc(-c2noc(CNC(=O)c3cc(C)cc(C)c3)n2)cc1	6811191	RCGJEWVMVNVLJH-UHFFFAOYSA-N	321.380	3.592	0	50	DHAA	
Cc1cccc(N2C[C@@H](C(=O)Nc3c(C)cccc3C)CC2=O)c1	7882436	RATQAQZJMIWQIC-INIZCTEOSA-N	322.408	3.603	0	50	DHAA	
Cc1cc(C)nc(NC(=O)c2ccccc2Br)c1	8548835	MPNLOEKMMGMCCU-UHFFFAOYSA-N	305.175	3.713	0	50	DHAA	
Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C2CCOCC2)C1	12711138	BBMDSZXLIRIJRN-CQSZACIVSA-N	321.848	3.722	0	50	DHAA	
O=C(NCc1ccccc1F)c1ccc(Br)s1	13327446	HUTMTEJHSQMALV-UHFFFAOYSA-N	314.179	3.580	0	50	DHAA	
C[C@H]1CN(C(=O)CC(c2ccccc2)c2ccccc2)C[C@@H](C)O1	13615644	RODREYUVBDOVGG-CALCHBBNSA-N	323.436	3.844	0	50	DHAA	
O=C(NCc1cccs1)Nc1ccccc1Br	13746078	DWYLCYNURWQPMJ-UHFFFAOYSA-N	311.204	3.832	0	50	DHAA	
Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2C)cc1	20398835	KUPQCOBCNMQSTM-GOSISDBHSA-N	322.408	3.547	0	50	DHAA	
CCOc1cc2c(cc1OCC)[C@@H](c1cccc(F)c1)NCC2	20506912	IAURJNAXEQPYIE-LJQANCHMSA-N	315.388	3.858	0	50	DHAA	
CN1CCN(CCCCOc2ccc(-c3ccccc3)cc2)CC1	20652665	IXFQNELZUSJJMC-UHFFFAOYSA-N	324.468	3.760	0	50	DHAA	
Cc1nc(-c2ccc([C@@H]3CCCO3)s2)n(-c2ccccn2)n1	65435855	MMGQMCXADOFHDO-LBPRGKRZSA-N	312.398	3.551	0	50	DHAA	
CC[C@@H](C)N(Cc1ccncc1)C(=O)c1ccc(F)c(OC)c1	65528475	MPIGOBBDIMHRGA-CYBMUJFWSA-N	316.376	3.670	0	50	DHAA	
CCc1cc(CN(C)C(=O)c2cc3ccccc3s2)on1	67654634	JZJWDPFEVGRIHG-UHFFFAOYSA-N	300.383	3.724	0	50	DHAA	
O=C(c1ccccc1)[C@H](CN1CCSCC1)c1ccccc1	71770152	OUDTYUYHBKMZIP-GOSISDBHSA-N	311.450	3.702	0	50	DHAA	
CC(=O)c1cccc(CN2CC(Oc3ccccc3Cl)C2)c1	72145431	VYAULYADLXQTAT-UHFFFAOYSA-N	315.800	3.806	0	50	DHAA	
CNc1cc(C(=O)N2CCCC[C@H]2CCc2ccccc2)ccn1	77287911	GLEAJMKULAGNPO-SFHVURJKSA-N	323.440	3.751	0	50	DHAA	
O=C(c1cccc(-n2cccn2)c1)N1CC[C@@H]1c1ccc(F)cc1	77537734	DXPIPQBHLIUHGS-GOSISDBHSA-N	321.355	3.599	0	50	DHAA	
CC[C@@H](C(=O)OCCN(C)C)c1ccc(-c2ccccc2)cc1	96028098	POVOIKOTBBNISZ-LJQANCHMSA-N	311.425	3.952	0	50	DHAA	
Cc1nnc(CN(Cc2ccccc2F)c2ccccc2F)o1	111229708	ODKIWAHZILXQBW-UHFFFAOYSA-N	315.323	3.863	0	50	DHAA	
CCOCc1cc(CN(C)[C@H](C)c2ccncc2)ccc1OC	183705735	ORZPJJXEOLMPEC-OAHLLOKOSA-N	314.429	3.820	0	50	DHAA	
O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccncc1	230138617	BYDQZNLFLJQJLT-UHFFFAOYSA-N	302.333	3.565	0	50	DHAA	
C[C@H](CCC(C)(C)C)NC(=O)c1cnc(O)c2ccccc12	240894841	IQIAGPIQCSAVSP-GFCCVEGCSA-N	300.402	3.885	0	50	DHAA	
O=C(Nc1nc(C2CC2)cs1)c1cccc([C@H]2CCOC2)c1	270461531	JIZQKTTYPBXQCL-AWEZNQCLSA-N	314.410	3.777	0	50	DHAA	
O=C(CCc1cnccn1)N1CCC[C@@H]1CCC1CCCCC1	279717404	BJDSEHFXJDDGKH-GOSISDBHSA-N	315.461	3.761	0	50	DHAA	
CCOc1cc(F)ccc1N[C@@H]1CCO[C@H](C(F)(F)F)C1	287755810	QNPWNAJDPBGIGU-MFKMUULPSA-N	307.287	3.746	0	50	DHAA	
Nc1nc(-c2ccc(F)cc2)c(NC(=O)c2ccccc2)s1	334163351	ZCTWTLZCBNUBCD-UHFFFAOYSA-N	313.357	3.784	0	50	DHAA	
CCn1nncc1CN[C@@H]1CCC[C@@H](c2cccc(Cl)c2)C1	418108701	BMUFBVUBOPZGTQ-GDBMZVCRSA-N	318.852	3.767	0	50	DHAA	
CC(C)n1nc(Cc2cccs2)nc1-c1ccc(CO)cc1	828823004	MKYXPVPEFXBKPS-UHFFFAOYSA-N	313.426	3.671	0	50	DHAA	
Cc1cc2ncc([C@@H](C)N[C@H](c3ccccn3)C3CC3)c(C)n2n1	903338435	HULOXUVBPNEDIH-YJYMSZOUSA-N	321.428	3.543	0	50	DHAA	
Cc1nocc1Cc1noc([C@@H]2C[C@H]2c2ccc(F)cc2F)n1	904099736	FMQXQTQWEGDIJT-QWHCGFSZSA-N	317.295	3.506	0	50	DHAA	
Cc1cc(C(=O)Nc2cccc(CN3CCCC3)c2)cc(C)n1	952989405	MFUXGAJCEAMRPH-UHFFFAOYSA-N	309.413	3.547	0	50	DHAA	
CCCC[C@@H]1CN(C(=O)c2cccc(C)c2F)C[C@H](C2CC2)O1	1529173548	LMLUYMGJURUZEG-NVXWUHKLSA-N	319.420	3.944	0	50	DHAA	
NC(=O)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2	1857529552	WDNBKOIMRQBQAD-UHFFFAOYSA-N	300.361	3.821	0	50	DHAA	
C=CC(=O)N(Cc1cc2ccccc2s1)[C@H]1CCO[C@@H](C)C1	1875381792	HWJQFMKVWZIXIN-ZFWWWQNUSA-N	315.438	3.983	0	50	DHAA	
Cc1nnc(Cc2ccc(-c3nnc(C4CCCC4)o3)cc2)o1	2325777279	RLMUJMNSNIOTHF-UHFFFAOYSA-N	310.357	3.676	0	50	DHAA	
CC(=O)Nc1ccc(NC(=O)c2oc3ccccc3c2C)cc1	132931	BKZPTHKVSHLLMH-UHFFFAOYSA-N	308.337	3.952	0	50	DHAA	
CCOc1ccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1	205003	WONOTZPZBOTBDD-UHFFFAOYSA-N	310.309	3.531	0	50	DHAA	
CC(C)(C)c1ccc(CC[C@H]2OC[C@H](CN3CCCC3)O2)cc1	313346	CIMCOJULBOGSHT-OALUTQOASA-N	317.473	3.754	0	50	DHAA	
C[C@H]1CN(C(=O)Nc2c(Cl)cccc2Cl)C[C@H](C)O1	396844	WVINRQGIOTWOHB-IUCAKERBSA-N	303.189	3.635	0	50	DHAA	
CCc1ccc(OCc2nc(-c3ccc(OC)cc3)no2)cc1	551120	GOSITGFIRRZLQC-UHFFFAOYSA-N	310.353	3.887	0	50	DHAA	
Cc1cccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)c1	582177	PIOMSDOLFQVTFV-UHFFFAOYSA-N	303.427	3.578	0	50	DHAA	
O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(Cl)ccc12	2875347	LDLAGUZYZKJQAA-UHFFFAOYSA-N	316.696	3.548	0	50	DHAA	
Cc1ccc2oc(-c3cccc(NC(=O)[C@H]4CCCO4)c3)nc2c1	2875704	ARCSQRZNZAXFFF-QGZVFWFLSA-N	322.364	3.921	0	50	DHAA	
O=C(Nc1ccnn1Cc1ccccc1)c1ccc(Cl)cc1	5256269	PEIOUQPERBSQKG-UHFFFAOYSA-N	311.772	3.837	0	50	DHAA	
CC(C)(C)NCCOCCOc1cccc(Cl)c1Cl	5632421	DEKDSAQKTGKOTH-UHFFFAOYSA-N	306.233	3.777	0	50	DHAA	
Fc1ccc(C[C@@H]2CN(Cc3c[nH]c4ccccc34)CCO2)cc1	19145645	XOYRYFCHOIUBAX-GOSISDBHSA-N	324.399	3.751	0	50	DHAA	
Cc1ccc(OC[C@H]2CCCN(CC3CCOCC3)C2)cc1	63834293	AZSMSLINVZCKRH-SFHVURJKSA-N	303.446	3.512	0	50	DHAA	
c1ccc([C@@H]2CCCN(CCNc3ccc4cc[nH]c4n3)C2)cc1	72168622	KYMFNMBYIXJZIT-GOSISDBHSA-N	320.440	3.854	0	50	DHAA	
CCc1ccc(-c2cn(CCc3c[nH]c4ccccc34)nn2)o1	91441098	GGXWHTQXSUINMS-UHFFFAOYSA-N	306.369	3.825	0	50	DHAA	
C[C@H](C(=O)c1ccccc1)N1CCC(Oc2ccccc2)CC1	96027146	IYJBRVDBTXYFEA-MRXNPFEDSA-N	309.409	3.801	0	50	DHAA	
CCOC[C@H]1CCCN1C(=O)Nc1ccc(-c2ccco2)cc1	97619701	HZPOQDMFRBVGMC-MRXNPFEDSA-N	314.385	3.979	0	50	DHAA	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1c1cc(Cl)ccc1Cl	100610820	ICSOSXBQUWNACL-LBLXLQPISA-N	322.191	3.695	0	50	DHAA	
Fc1cc(I)cc(F)c1C(F)(F)F	142676889	PFVGWSZEDWYASA-UHFFFAOYSA-N	307.987	3.588	0	50	DHAA	
CC(C)c1cnc(NC(=O)c2ccc(N3CCCC3)nc2)s1	172740355	JEFKEYCONLIHGB-UHFFFAOYSA-N	316.430	3.514	0	50	DHAA	
Cc1nc(CN[C@H](C)c2nc(C3CCCC3)no2)sc1C	185294602	KXEQOLPNZIILDT-SNVBAGLBSA-N	306.435	3.651	0	50	DHAA	
CCCC(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc(F)cc1	245309424	CSFSBBSLGDYJQJ-BHIYHBOVSA-N	319.420	3.821	0	50	DHAA	
Cc1nnc(NC(=O)c2ccc(C(C)(C)C)s2)n1C1CC1	285116689	HKQPVFJAECDQGF-UHFFFAOYSA-N	304.419	3.533	0	50	DHAA	
CSCc1cc(-c2nc(Cc3cccnc3)no2)ccc1F	340653844	QIUGTQRRFCKHDG-UHFFFAOYSA-N	315.373	3.725	0	50	DHAA	
C[C@H](NC(=O)c1c[nH]c(C(F)(F)F)c1)c1ccc(Cl)cn1	348794233	APVOLBIDOVRLHE-ZETCQYMHSA-N	317.698	3.573	0	50	DHAA	
CCCn1nccc1C(=O)N1C[C@@H](c2ccccc2)C(C)(C)C1	426420105	LJHOWJLMVVWUPU-INIZCTEOSA-N	311.429	3.559	0	50	DHAA	
O=C(Cc1cccc(C(F)(F)F)c1)N[C@H]1CCCC(F)(F)C1	488952377	WLBQMEAJCDJWPM-LBPRGKRZSA-N	321.289	3.942	0	50	DHAA	
COc1cnccc1[C@H](C)N[C@H](C)c1ccc(C(F)F)nc1	657985464	SEMXVTFWDKZDHA-MNOVXSKESA-N	307.344	3.835	0	50	DHAA	
c1ccc([C@H](CNCc2ccncc2)N2CCCCCC2)cc1	952960256	SWTBBPXLSPGIPF-FQEVSTJZSA-N	309.457	3.789	0	50	DHAA	
CSc1ccc2nc(N[C@@H](C)c3n[nH]c(C)n3)cc(C)c2c1	1529100739	YUZZQQNRESOJDP-JTQLQIEISA-N	313.430	3.865	0	50	DHAA	
CCCCN(Cc1cccc(Cl)c1)Cc1cc(O)nc(C)n1	1529198617	GKWQVTFHPLGSCA-UHFFFAOYSA-N	319.836	3.946	0	50	DHAA	
Cc1nc(-c2cc(C(=O)N3CCC[C@@](C)(F)C3)co2)cs1	1615626022	HHBKJNMTUZFMHD-OAHLLOKOSA-N	308.378	3.676	0	50	DHAA	
Cc1noc2cc(C(=O)N3CC[C@H](c4ccccc4)C3)ccc12	1875323046	UNCMQTHIMGPJCO-INIZCTEOSA-N	306.365	3.766	0	50	DHAA	
COc1ccc(NC(=O)C[C@@H]2CCCc3oc(C)nc32)cc1C	2325766204	ANZVYACQBWJSNC-ZDUSSCGKSA-N	314.385	3.749	0	50	DHAA	
O=C1NCCC[C@@]12CCCN2Cc1ccc(-c2ccccc2)cc1	2356159073	KJAZVXFRKQVTEQ-OAQYLSRUSA-N	320.436	3.598	0	50	DHAA	
Cc1ccc2c(Cl)c(C(=O)NC[C@H]3CCCO3)sc2c1	186007	LAOCYNSMGHHRAH-SNVBAGLBSA-N	309.818	3.772	0	50	DHAA	
CCN(CC)C(=O)[C@@H]1CCCN(C/C(C)=C/c2ccccc2)C1	277970	VZLZWBUPBPQWIB-DQSGYLJSSA-N	314.473	3.670	0	50	DHAA	
Cc1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1Cl	308867	KVJKUOMYBGQJIL-UHFFFAOYSA-N	313.850	3.817	0	50	DHAA	
COc1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(F)cc1	469544	RXHXGPUTPRWRNV-JTQLQIEISA-N	323.751	3.894	0	50	DHAA	
O=C(NC(=S)Nc1cccc(Cl)c1)c1ccc(F)cc1	4655895	JYXKUDUYKGENOM-UHFFFAOYSA-N	308.765	3.606	0	50	DHAA	
Cc1cc(NC(=O)c2ccc(F)cc2)n(Cc2ccccc2)n1	4744830	YKUKHBAJFNCGGL-UHFFFAOYSA-N	309.344	3.631	0	50	DHAA	
C[C@H]1[C@H]2C[C@@H](CC1(C)C)N(C(=O)Nc1ccc3nccnc3c1)C2	4974120	BRRNWAADRHLVQX-YDHLFZDLSA-N	324.428	3.918	0	50	DHAA	
CCC[C@H](C)C(=O)Nc1ccccc1C(=O)Nc1nccs1	8907493	NCEYLVBKHPHKQP-NSHDSACASA-N	317.414	3.770	0	50	DHAA	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccon1	12380955	GZNQWFRYQKZQBC-CYBMUJFWSA-N	308.337	3.748	0	50	DHAA	
CC(C)C(=O)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(C)C	12381837	MAPLDYWPFKTODQ-UHFFFAOYSA-N	321.808	3.783	0	50	DHAA	
CC(C)N(Cc1nc(-c2cccs2)no1)C(=O)C(C)(C)C	12382440	CMXWWPNRRQUFOW-UHFFFAOYSA-N	307.419	3.581	0	50	DHAA	
CC1(CCC(=O)N2CCC[C@@H](Nc3ccc(F)cc3)C2)CC1	12386776	KPUMCVFSUPTDJG-MRXNPFEDSA-N	304.409	3.809	0	50	DHAA	
CCc1noc(C)c1C(=O)Nc1ccccc1Br	13325627	WCISLCLWBMVKPJ-UHFFFAOYSA-N	309.163	3.560	0	50	DHAA	
CCc1[nH]c(SCC(=O)Nc2ccccc2Cl)nc1C	20095066	XEUXIBXMFQPHBY-UHFFFAOYSA-N	309.822	3.665	0	50	DHAA	
O=C(NCCc1ccccc1)N1CCC[C@H]1c1ccc(F)cc1	31031597	DFMRQEJKIWMNHK-SFHVURJKSA-N	312.388	3.915	0	50	DHAA	
COc1ccc(CC[C@@H](C)NC2CC(C)(C)NC(C)(C)C2)cc1	32587002	XQSUQPFXNUEHFW-OAHLLOKOSA-N	318.505	3.915	0	50	DHAA	
Cc1nn(C)c(Cl)c1C(=O)c1c(Cl)cccc1Cl	39339276	NAHSDGAUYZQCNL-UHFFFAOYSA-N	303.576	3.920	0	50	DHAA	
CCOc1ccccc1C(=O)Nc1c(C)cnn1[C@@H](C)C1CC1	55074035	BZSRWWTVBYYTMN-ZDUSSCGKSA-N	313.401	3.814	0	50	DHAA	
Cc1cc(C)c(NC(=O)NCCC[C@H]2CCOC2)c(Cl)c1	96139581	JHMNIEGISFMMGX-ZDUSSCGKSA-N	310.825	3.895	0	50	DHAA	
CCc1onc(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1	134761399	WATYYUQMOKNVBB-UHFFFAOYSA-N	322.430	3.644	0	50	DHAA	
C[C@H](c1ccccc1F)N(C)C(=O)CC[C@@H](N)c1ccccc1	170621412	RBYVKULDBPYXQI-RDTXWAMCSA-N	314.404	3.825	0	50	DHAA	
Clc1c(CN2CCOC[C@]23CCOC3)sc2ccccc12	193728735	STWPFNOBFKNZDB-MRXNPFEDSA-N	323.845	3.546	0	50	DHAA	
Cc1nc(-c2ccccc2Cl)sc1-c1ccnc(N)n1	221580016	OREBAXVYRQYGPW-UHFFFAOYSA-N	302.790	3.811	0	50	DHAA	
CCc1cccnc1C(=O)Nc1ncccc1-c1ccccc1	241776808	RSURDPJVOLNSBQ-UHFFFAOYSA-N	303.365	3.958	0	50	DHAA	
c1csc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c1	243893367	AQLRASXAHOOIBE-ZWKOTPCHSA-N	304.503	3.977	0	50	DHAA	
O=C(O)[C@@H]1CCCCN1Cc1ccc(F)c(-c2cccs2)c1	263442789	WZQXQHAOQAHXSS-HNNXBMFYSA-N	319.401	3.993	0	50	DHAA	
Cn1cnnc1-c1cccc(NCc2cccc3cc[nH]c23)c1	322604842	JENCVERJFRBLHP-UHFFFAOYSA-N	303.369	3.576	0	50	DHAA	
Cc1nn(C)c(C)c1NC(=O)N1CCC[C@@H]1C1CCCCC1	331576579	RPDWSPQUSHVZIX-OAHLLOKOSA-N	304.438	3.614	0	50	DHAA	
Cc1c(Cl)cncc1NC(=O)NC[C@H]1CCOC2(CCC2)C1	333572097	YGZCIQYAAXYSCS-LBPRGKRZSA-N	323.824	3.514	0	50	DHAA	
Cc1csc(-c2cccc(Nc3ncnc4c3cnn4C)c2)n1	337916727	RIXJXFZFNZRIHV-UHFFFAOYSA-N	322.397	3.539	0	50	DHAA	
COc1ccc(CN(C(=O)C[C@H]2C[C@@H]2C)c2ccncc2)cc1	361882542	IDVMUWMDHGZLGE-GOEBONIOSA-N	310.397	3.670	0	50	DHAA	
O=C(c1cnc(-c2ccccc2)nc1)N1CC2(CCC2)[C@@H]1C1CC1	365752332	UAGBORHKHZLALR-KRWDZBQOSA-N	319.408	3.548	0	50	DHAA	
COc1ccccc1CNC(=N)N[C@H]1C[C@H](c2ccccc2C)C1	849075594	HUMURKKQUGSSGF-QAQDUYKDSA-N	323.440	3.564	0	50	DHAA	
CC(C)c1nsc(NCCn2cncc2-c2ccccc2)n1	871073608	CYMSVUANKFQDAO-UHFFFAOYSA-N	313.430	3.637	0	50	DHAA	
COc1cc(-c2noc(-c3ccc(Cl)cc3Cl)n2)ncn1	904780703	ZQLHHDKYNRPYME-UHFFFAOYSA-N	323.139	3.509	0	50	DHAA	
Cc1ccc(C)c(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)c1	917567514	URWUYNHQXVIIPF-UHFFFAOYSA-N	322.330	3.805	0	50	DHAA	
C[C@H]1COc2ccccc2CN1C(=O)Nc1cncc(Cl)c1	932116792	MGMPZHCJAMOWGS-NSHDSACASA-N	317.776	3.550	0	50	DHAA	
CCCn1cc(CNC(=O)C[C@@H](C)c2ccc(F)cc2)c(C)n1	1775991892	NXGCWTOREOHYTN-CYBMUJFWSA-N	317.408	3.551	0	50	DHAA	
COC[C@H](C)n1ccnc1-c1cc2ccc(Cl)cc2nc1O	1857686346	RWNQYEAGHBKHLQ-JTQLQIEISA-N	317.776	3.665	0	50	DHAA	
Cn1ccc2ccc(-c3nccn3[C@@H]3CCC[C@H](CO)C3)cc21	1857733374	IADFWRMMYPJISG-WMLDXEAASA-N	309.413	3.765	0	50	DHAA	
CC1(CCCn2nnc(-c3ccccc3C(F)(F)F)n2)CC1	1875353899	KEONAPBKSXPAFB-UHFFFAOYSA-N	310.323	3.939	0	50	DHAA	
Cc1ccccc1C(C)(C)NC(=O)C[C@H](O)c1ccc(F)cc1	2325729983	BXSNLRAHQQKVHJ-KRWDZBQOSA-N	315.388	3.609	0	50	DHAA	
C[C@H](Cc1coc2ccccc12)N[C@@H]1CCC[C@H](C(=O)O)C1	2325774541	ZQSDYTCKQALTOF-VNHYZAJKSA-N	301.386	3.597	0	50	DHAA	
CN(c1ccnc2cc(Cl)ccc12)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1	2356161183	JXGJJLFFLCLJJD-CUFDPUGPSA-N	316.832	3.874	0	50	DHAA